Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag30.gjf Output=Ag30.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag20/Gau-5840.inp -scrdir=/home/vasiliy.znamenskiy/Ag20/ Entering Link 1 = /share/apps//g03/l1.exe PID= 5841. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 26-Jul-2008 ****************************************** %chk=Ag30.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- #p HF/lanl2dz opt(Z-Matrix,MaxCycles=999) Geom=AllCheck Guess=TCheck -------------------------------------------------------------------- 1/6=999,10=7,18=40,29=7,38=1/1,3; 2/29=3,40=1/2; 3/5=6,6=3,11=9,16=1,25=1,30=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/6=999,10=7,18=40/3(3); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/29=3/2; 3/5=6,6=3,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=999,18=40/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Jul 26 21:34:42 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /share/apps//g03/l101.exe) ---- Ag12 ---- Z-Matrix taken from the checkpoint file: Ag30.chk Charge = 0 Multiplicity = 1 Ag,0,0.,0.,0. Ag,0,-a,-a,x Ag,0,-a,a,x Ag,0,a,-a,x Ag,0,a,a,x Ag,0,-b,-b,y Ag,0,-b,0.,y Ag,0,-b,b,y Ag,0,0.,-b,y Ag,0,0.,0.,y Ag,0,0.,b,y Ag,0,b,-b,y Ag,0,b,0.,y Ag,0,b,b,y Ag,0,-d,-d,c Ag,0,-a,-d,c Ag,0,a,-d,c Ag,0,d,-d,c Ag,0,-d,-a,c Ag,0,-a,-a,c Ag,0,a,-a,c Ag,0,d,-a,c Ag,0,-d,a,c Ag,0,-a,a,c Ag,0,a,a,c Ag,0,d,a,c Ag,0,-d,d,c Ag,0,-a,d,c Ag,0,a,d,c Ag,0,d,d,c Variables: a=1.61082655 x=2.116826 b=3.3341685 y=4.05263408 d=4.82803167 c=6.043603 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Recovering MM parameters from chk file. Leave Link 101 at Sat Jul 26 21:34:55 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! a 1.6108 estimate D2E/DX2 ! ! x 2.1168 estimate D2E/DX2 ! ! b 3.3342 estimate D2E/DX2 ! ! y 4.0526 estimate D2E/DX2 ! ! d 4.828 estimate D2E/DX2 ! ! c 6.0436 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jul 26 21:35:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.610827 -1.610827 2.116826 3 3 Ag 0 -1.610827 1.610827 2.116826 4 4 Ag 0 1.610827 -1.610827 2.116826 5 5 Ag 0 1.610827 1.610827 2.116826 6 6 Ag 0 -3.334169 -3.334169 4.052634 7 7 Ag 0 -3.334169 0.000000 4.052634 8 8 Ag 0 -3.334169 3.334169 4.052634 9 9 Ag 0 0.000000 -3.334169 4.052634 10 10 Ag 0 0.000000 0.000000 4.052634 11 11 Ag 0 0.000000 3.334169 4.052634 12 12 Ag 0 3.334169 -3.334169 4.052634 13 13 Ag 0 3.334169 0.000000 4.052634 14 14 Ag 0 3.334169 3.334169 4.052634 15 15 Ag 0 -4.828032 -4.828032 6.043603 16 16 Ag 0 -1.610827 -4.828032 6.043603 17 17 Ag 0 1.610827 -4.828032 6.043603 18 18 Ag 0 4.828032 -4.828032 6.043603 19 19 Ag 0 -4.828032 -1.610827 6.043603 20 20 Ag 0 -1.610827 -1.610827 6.043603 21 21 Ag 0 1.610827 -1.610827 6.043603 22 22 Ag 0 4.828032 -1.610827 6.043603 23 23 Ag 0 -4.828032 1.610827 6.043603 24 24 Ag 0 -1.610827 1.610827 6.043603 25 25 Ag 0 1.610827 1.610827 6.043603 26 26 Ag 0 4.828032 1.610827 6.043603 27 27 Ag 0 -4.828032 4.828032 6.043603 28 28 Ag 0 -1.610827 4.828032 6.043603 29 29 Ag 0 1.610827 4.828032 6.043603 30 30 Ag 0 4.828032 4.828032 6.043603 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.610827 -1.610827 2.116826 3 47 10471001 -1.610827 1.610827 2.116826 4 47 10471001 1.610827 -1.610827 2.116826 5 47 10471001 1.610827 1.610827 2.116826 6 47 10471001 -3.334169 -3.334169 4.052634 7 47 10471001 -3.334169 0.000000 4.052634 8 47 10471001 -3.334169 3.334169 4.052634 9 47 10471001 0.000000 -3.334169 4.052634 10 47 10471001 0.000000 0.000000 4.052634 11 47 10471001 0.000000 3.334169 4.052634 12 47 10471001 3.334169 -3.334169 4.052634 13 47 10471001 3.334169 0.000000 4.052634 14 47 10471001 3.334169 3.334169 4.052634 15 47 10471001 -4.828032 -4.828032 6.043603 16 47 10471001 -1.610827 -4.828032 6.043603 17 47 10471001 1.610827 -4.828032 6.043603 18 47 10471001 4.828032 -4.828032 6.043603 19 47 10471001 -4.828032 -1.610827 6.043603 20 47 10471001 -1.610827 -1.610827 6.043603 21 47 10471001 1.610827 -1.610827 6.043603 22 47 10471001 4.828032 -1.610827 6.043603 23 47 10471001 -4.828032 1.610827 6.043603 24 47 10471001 -1.610827 1.610827 6.043603 25 47 10471001 1.610827 1.610827 6.043603 26 47 10471001 4.828032 1.610827 6.043603 27 47 10471001 -4.828032 4.828032 6.043603 28 47 10471001 -1.610827 4.828032 6.043603 29 47 10471001 1.610827 4.828032 6.043603 30 47 10471001 4.828032 4.828032 6.043603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.109739 0.000000 3 Ag 3.109739 3.221653 0.000000 4 Ag 3.109739 3.221653 4.556105 0.000000 5 Ag 3.109739 4.556105 3.221653 3.221653 0.000000 6 Ag 6.217492 3.112422 5.583031 5.583031 7.256260 7 Ag 5.247906 3.051561 3.051561 5.549332 5.549332 8 Ag 6.217492 5.583031 3.112422 7.256260 5.583031 9 Ag 5.247906 3.051561 5.549332 3.051561 5.549332 10 Ag 4.052634 2.989461 2.989461 2.989461 2.989461 11 Ag 5.247906 5.549332 3.051561 5.549332 3.051561 12 Ag 6.217492 5.583031 7.256260 3.112422 5.583031 13 Ag 5.247906 5.549332 5.549332 3.051561 3.051561 14 Ag 6.217492 7.256260 5.583031 5.583031 3.112422 15 Ag 9.118383 6.010025 8.199322 8.199322 9.916520 16 Ag 7.901252 5.076415 7.541782 6.012407 8.201068 17 Ag 7.901252 6.012407 8.201068 5.076415 7.541782 18 Ag 9.118383 8.199322 9.916520 6.010025 8.199322 19 Ag 7.901252 5.076415 6.012407 7.541782 8.201068 20 Ag 6.458689 3.926777 5.079235 5.079235 6.014788 21 Ag 6.458689 5.079235 6.014788 3.926777 5.079235 22 Ag 7.901252 7.541782 8.201068 5.076415 6.012407 23 Ag 7.901252 6.012407 5.076415 8.201068 7.541782 24 Ag 6.458689 5.079235 3.926777 6.014788 5.079235 25 Ag 6.458689 6.014788 5.079235 5.079235 3.926777 26 Ag 7.901252 8.201068 7.541782 6.012407 5.076415 27 Ag 9.118383 8.199322 6.010025 9.916520 8.199322 28 Ag 7.901252 7.541782 5.076415 8.201068 6.012407 29 Ag 7.901252 8.201068 6.012407 7.541782 5.076415 30 Ag 9.118383 9.916520 8.199322 8.199322 6.010025 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.334169 0.000000 8 Ag 6.668337 3.334169 0.000000 9 Ag 3.334169 4.715226 7.455427 0.000000 10 Ag 4.715226 3.334169 4.715226 3.334169 0.000000 11 Ag 7.455427 4.715226 3.334169 6.668337 3.334169 12 Ag 6.668337 7.455427 9.430453 3.334169 4.715226 13 Ag 7.455427 6.668337 7.455427 4.715226 3.334169 14 Ag 9.430453 7.455427 6.668337 7.455427 4.715226 15 Ag 2.902966 5.431894 8.533293 5.431894 7.112224 16 Ag 3.027456 5.499432 8.576443 2.964852 5.465218 17 Ag 5.536114 7.192136 9.748766 2.964852 5.465218 18 Ag 8.533293 9.689962 11.713538 5.431894 7.112224 19 Ag 3.027456 2.964852 5.536114 5.499432 5.465218 20 Ag 3.147026 3.086847 5.602396 3.086847 3.025472 21 Ag 5.602396 5.568815 7.271170 3.086847 3.025472 22 Ag 8.576443 8.554544 9.748766 5.499432 5.465218 23 Ag 5.536114 2.964852 3.027456 7.192136 5.465218 24 Ag 5.602396 3.086847 3.147026 5.568815 3.025472 25 Ag 7.271170 5.568815 5.602396 5.568815 3.025472 26 Ag 9.748766 8.554544 8.576443 7.192136 5.465218 27 Ag 8.533293 5.431894 2.902966 9.689962 7.112224 28 Ag 8.576443 5.499432 3.027456 8.554544 5.465218 29 Ag 9.748766 7.192136 5.536114 8.554544 5.465218 30 Ag 11.713538 9.689962 8.533293 9.689962 7.112224 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.455427 0.000000 13 Ag 4.715226 3.334169 0.000000 14 Ag 3.334169 6.668337 3.334169 0.000000 15 Ag 9.689962 8.533293 9.689962 11.713538 0.000000 16 Ag 8.554544 5.536114 7.192136 9.748766 3.217205 17 Ag 8.554544 3.027456 5.499432 8.576443 6.438858 18 Ag 9.689962 2.902966 5.431894 8.533293 9.656063 19 Ag 7.192136 8.576443 8.554544 9.748766 3.217205 20 Ag 5.568815 5.602396 5.568815 7.271170 4.549815 21 Ag 5.568815 3.147026 3.086847 5.602396 7.197868 22 Ag 7.192136 3.027456 2.964852 5.536114 10.177916 23 Ag 5.499432 9.748766 8.554544 8.576443 6.438858 24 Ag 3.086847 7.271170 5.568815 5.602396 7.197868 25 Ag 3.086847 5.602396 3.086847 3.147026 9.105921 26 Ag 5.499432 5.536114 2.964852 3.027456 11.605966 27 Ag 5.431894 11.713538 9.689962 8.533293 9.656063 28 Ag 2.964852 9.748766 7.192136 5.536114 10.177916 29 Ag 2.964852 8.576443 5.499432 3.027456 11.605966 30 Ag 5.431894 8.533293 5.431894 2.902966 13.655736 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.221653 0.000000 18 Ag 6.438858 3.217205 0.000000 19 Ag 4.549815 7.197868 10.177916 0.000000 20 Ag 3.217205 4.552961 7.197868 3.217205 0.000000 21 Ag 4.552961 3.217205 4.549815 6.438858 3.221653 22 Ag 7.197868 4.549815 3.217205 9.656063 6.438858 23 Ag 7.197868 9.105921 11.605966 3.221653 4.552961 24 Ag 6.438858 7.199857 9.105921 4.552961 3.221653 25 Ag 7.199857 6.438858 7.197868 7.199857 4.556105 26 Ag 9.105921 7.197868 6.438858 10.179323 7.199857 27 Ag 10.177916 11.605966 13.655736 6.438858 7.197868 28 Ag 9.656063 10.179323 11.605966 7.197868 6.438858 29 Ag 10.179323 9.656063 10.177916 9.105921 7.199857 30 Ag 11.605966 10.177916 9.656063 11.605966 9.105921 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.217205 0.000000 23 Ag 7.199857 10.179323 0.000000 24 Ag 4.556105 7.199857 3.217205 0.000000 25 Ag 3.221653 4.552961 6.438858 3.221653 0.000000 26 Ag 4.552961 3.221653 9.656063 6.438858 3.217205 27 Ag 9.105921 11.605966 3.217205 4.549815 7.197868 28 Ag 7.199857 9.105921 4.549815 3.217205 4.552961 29 Ag 6.438858 7.197868 7.197868 4.552961 3.217205 30 Ag 7.197868 6.438858 10.177916 7.197868 4.549815 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.177916 0.000000 28 Ag 7.197868 3.217205 0.000000 29 Ag 4.549815 6.438858 3.221653 0.000000 30 Ag 3.217205 9.656063 6.438858 3.217205 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 65.2087 Ag2-Ag10-Ag4= 65.2087 Ag3-Ag10-Ag4= 99.2866 Ag2-Ag10-Ag5= 99.2866 Ag3-Ag10-Ag5= 65.2087 Ag4-Ag10-Ag5= 65.2087 Ag16-Ag9-Ag17= 65.8182 Ag19-Ag7-Ag23= 65.8182 Ag22-Ag13-Ag26= 65.8182 Ag28-Ag11-Ag29= 65.8182 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.721289 2 47 10471001 1.610827 1.610827 2.604463 3 47 10471001 -1.610827 1.610827 2.604463 4 47 10471001 1.610827 -1.610827 2.604463 5 47 10471001 -1.610827 -1.610827 2.604463 6 47 10471001 3.334169 3.334169 0.668655 7 47 10471001 0.000000 3.334169 0.668655 8 47 10471001 -3.334169 3.334169 0.668655 9 47 10471001 3.334169 0.000000 0.668655 10 47 10471001 0.000000 0.000000 0.668655 11 47 10471001 -3.334169 0.000000 0.668655 12 47 10471001 3.334169 -3.334169 0.668655 13 47 10471001 0.000000 -3.334169 0.668655 14 47 10471001 -3.334169 -3.334169 0.668655 15 47 10471001 4.828032 4.828032 -1.322314 16 47 10471001 4.828032 1.610827 -1.322314 17 47 10471001 4.828032 -1.610827 -1.322314 18 47 10471001 4.828032 -4.828032 -1.322314 19 47 10471001 1.610827 4.828032 -1.322314 20 47 10471001 1.610827 1.610827 -1.322314 21 47 10471001 1.610827 -1.610827 -1.322314 22 47 10471001 1.610827 -4.828032 -1.322314 23 47 10471001 -1.610827 4.828032 -1.322314 24 47 10471001 -1.610827 1.610827 -1.322314 25 47 10471001 -1.610827 -1.610827 -1.322314 26 47 10471001 -1.610827 -4.828032 -1.322314 27 47 10471001 -4.828032 4.828032 -1.322314 28 47 10471001 -4.828032 1.610827 -1.322314 29 47 10471001 -4.828032 -1.610827 -1.322314 30 47 10471001 -4.828032 -4.828032 -1.322314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129255 0.0129255 0.0083136 Leave Link 202 at Sat Jul 26 21:35:17 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15599.9092433399 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Jul 26 21:35:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94270. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sat Jul 26 21:36:59 2008, MaxMem= 1009254400 cpu: 157.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jul 26 21:37:12 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l401.exe) SCF restart from the checkpoint file: Ag30.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?C) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?C) (?D) (?D) (?E) (A1) (E) (E) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (E) (E) (A1) (E) (E) (B1) (?K) (E) (E) (?K) (?K) (B1) (A1) (E) (E) (A2) (A1) (B1) (E) (E) (B1) (E) (E) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Sat Jul 26 21:37:33 2008, MaxMem= 1009254400 cpu: 20.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26568902994 DIIS: error= 4.28D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26568902994 IErMin= 1 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=5.21D-06 OVMax= 5.19D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 E= -4347.26568901617 Delta-E= 0.000000013766 Rises=F Damp=F DIIS: error= 2.63D-09 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4347.26568902994 IErMin= 2 ErrMin= 2.63D-09 ErrMax= 2.63D-09 EMaxC= 1.00D-01 BMatC= 9.74D-16 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.103D+01 Coeff: -0.266D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=5.91D-07 DE= 1.38D-08 OVMax= 2.38D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.35D-09 CP: 1.00D+00 1.09D+00 E= -4347.26568905828 Delta-E= -0.000000042106 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26568905828 IErMin= 2 ErrMin= 2.63D-09 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 5.67D-15 BMatP= 9.74D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.926D+00 0.967D-01 Coeff: -0.229D-01 0.926D+00 0.967D-01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-09 MaxDP=4.74D-08 DE=-4.21D-08 OVMax= 1.69D-09 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26568906 A.U. after 3 cycles Convg = 0.1053D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635110427155D+03 PE=-4.062925261249D+04 EE= 1.904696725294D+04 Leave Link 502 at Sat Jul 26 21:52:47 2008, MaxMem= 1009254400 cpu: 1795.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (?A) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?C) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?C) (?D) (?D) (?E) (A1) (E) (E) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (E) (E) (A1) (E) (E) (B1) (?K) (E) (E) (?K) (?K) (B1) (A1) (E) (E) (A2) (A1) (B1) (E) (E) (B1) (E) (E) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -4.21238 -4.20889 -4.20889 -4.20587 -4.20587 Alpha occ. eigenvalues -- -4.20584 -4.20584 -4.20532 -4.20532 -4.20532 Alpha occ. eigenvalues -- -4.20531 -4.20481 -4.20477 -4.20477 -4.20473 Alpha occ. eigenvalues -- -4.20310 -4.20306 -4.20306 -4.20302 -4.20036 Alpha occ. eigenvalues -- -4.20036 -4.19936 -4.19936 -4.19933 -4.19933 Alpha occ. eigenvalues -- -4.19302 -4.19126 -4.19126 -4.19126 -4.19126 Alpha occ. eigenvalues -- -2.71208 -2.71207 -2.71153 -2.70900 -2.70899 Alpha occ. eigenvalues -- -2.70853 -2.70847 -2.70806 -2.70805 -2.70667 Alpha occ. eigenvalues -- -2.70665 -2.70648 -2.70648 -2.70596 -2.70596 Alpha occ. eigenvalues -- -2.70590 -2.70589 -2.70571 -2.70568 -2.70564 Alpha occ. eigenvalues -- -2.70561 -2.70526 -2.70521 -2.70503 -2.70503 Alpha occ. eigenvalues -- -2.70502 -2.70502 -2.70484 -2.70483 -2.70474 Alpha occ. eigenvalues -- -2.70464 -2.70458 -2.70449 -2.70445 -2.70441 Alpha occ. eigenvalues -- -2.70422 -2.70420 -2.70407 -2.70402 -2.70386 Alpha occ. eigenvalues -- -2.70384 -2.70376 -2.70376 -2.70343 -2.70342 Alpha occ. eigenvalues -- -2.70318 -2.70312 -2.70256 -2.70255 -2.70253 Alpha occ. eigenvalues -- -2.70251 -2.70201 -2.70191 -2.70122 -2.70121 Alpha occ. eigenvalues -- -2.70089 -2.70088 -2.70088 -2.70078 -2.70061 Alpha occ. eigenvalues -- -2.70051 -2.69954 -2.69953 -2.69950 -2.69949 Alpha occ. eigenvalues -- -2.69896 -2.69896 -2.69885 -2.69885 -2.69876 Alpha occ. eigenvalues -- -2.69876 -2.69817 -2.69816 -2.69775 -2.69775 Alpha occ. eigenvalues -- -2.69183 -2.69171 -2.69107 -2.69063 -2.69063 Alpha occ. eigenvalues -- -2.69063 -2.69063 -2.68989 -2.68989 -2.68989 Alpha occ. eigenvalues -- -2.68988 -2.68935 -2.68935 -2.68935 -2.68935 Alpha occ. eigenvalues -- -0.55849 -0.55764 -0.55721 -0.55558 -0.55380 Alpha occ. eigenvalues -- -0.55005 -0.54978 -0.54948 -0.54829 -0.54824 Alpha occ. eigenvalues -- -0.54693 -0.54602 -0.54580 -0.54511 -0.54501 Alpha occ. eigenvalues -- -0.54425 -0.54356 -0.54321 -0.54225 -0.54129 Alpha occ. 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5.47488 6.45790 6.87096 6.87295 7.42948 Alpha virt. eigenvalues -- 10.82082 11.55167 22.16857 22.17182 28.91463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 19.099373 0.285780 0.285780 0.285780 0.285780 -0.051612 2 Ag 0.285780 19.871772 0.225881 0.268000 0.043455 0.106092 3 Ag 0.285780 0.225881 19.871772 0.043455 0.268000 -0.077323 4 Ag 0.285780 0.268000 0.043455 19.871772 0.225881 -0.061784 5 Ag 0.285780 0.043455 0.268000 0.225881 19.871772 0.017652 6 Ag -0.051612 0.106092 -0.077323 -0.061784 0.017652 18.800414 7 Ag 0.036731 0.385669 0.385669 -0.071070 -0.071070 0.099335 8 Ag -0.051612 -0.077323 0.106092 0.017652 -0.061784 -0.031273 9 Ag 0.043430 0.352105 -0.103710 0.352105 -0.103710 0.105629 10 Ag -0.672301 -1.345310 -1.345310 -1.345310 -1.345310 -0.287035 11 Ag 0.043430 -0.103710 0.352105 -0.103710 0.352105 -0.024314 12 Ag -0.051612 -0.061784 0.017652 0.106092 -0.077323 -0.018264 13 Ag 0.036731 -0.071070 -0.071070 0.385669 0.385669 -0.014511 14 Ag -0.051612 0.017652 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0.007722 17 Ag -0.000609 -0.004134 0.007722 0.133291 18.755804 0.172097 18 Ag 0.037990 -0.001117 0.000268 0.007722 0.172097 18.552139 19 Ag -0.004598 0.000107 0.175341 0.110659 0.017007 0.000041 20 Ag -0.140634 0.025284 -0.044298 -0.063393 0.060291 -0.015003 21 Ag 0.175097 -0.026121 -0.015003 0.060291 -0.063393 -0.044298 22 Ag 0.081612 -0.037491 0.000041 0.017007 0.110659 0.175341 23 Ag -0.004598 -0.002918 0.007465 0.014728 0.004717 0.000179 24 Ag -0.140634 -0.005097 -0.019466 -0.077040 0.001449 -0.000611 25 Ag 0.175097 0.076268 -0.000611 0.001449 -0.077040 -0.019466 26 Ag 0.081612 0.105448 0.000179 0.004717 0.014728 0.007465 27 Ag -0.000906 -0.000661 0.000211 -0.000008 0.000127 0.000015 28 Ag 0.001739 -0.028029 -0.000008 -0.001474 -0.001055 0.000127 29 Ag -0.000609 0.094598 0.000127 -0.001055 -0.001474 -0.000008 30 Ag 0.037990 0.060244 0.000015 0.000127 -0.000008 0.000211 19 20 21 22 23 24 1 Ag 0.001851 -0.043556 -0.043556 0.001851 0.001851 -0.043556 2 Ag -0.006236 0.159473 -0.088691 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-0.044298 0.175341 0.000179 -0.000611 19 Ag 18.795432 -0.059675 -0.070407 -0.000590 0.126941 0.018709 20 Ag -0.059675 20.909482 -0.114299 -0.070407 0.018709 -0.471637 21 Ag -0.070407 -0.114299 20.909482 -0.059675 0.007627 0.291509 22 Ag -0.000590 -0.070407 -0.059675 18.795432 -0.000800 0.007627 23 Ag 0.126941 0.018709 0.007627 -0.000800 18.795432 -0.059675 24 Ag 0.018709 -0.471637 0.291509 0.007627 -0.059675 20.909482 25 Ag 0.007627 0.291509 -0.471637 0.018709 -0.070407 -0.114299 26 Ag -0.000800 0.007627 0.018709 0.126941 -0.000590 -0.070407 27 Ag 0.007465 -0.019466 -0.000611 0.000179 0.175341 -0.044298 28 Ag 0.014728 -0.077040 0.001449 0.004717 0.110659 -0.063393 29 Ag 0.004717 0.001449 -0.077040 0.014728 0.017007 0.060291 30 Ag 0.000179 -0.000611 -0.019466 0.007465 0.000041 -0.015003 25 26 27 28 29 30 1 Ag -0.043556 0.001851 -0.000353 0.001605 0.001605 -0.000353 2 Ag -0.161796 0.001654 0.001659 -0.005844 -0.001135 0.001085 3 Ag -0.088691 -0.002210 -0.000286 -0.008676 -0.022677 0.002541 4 Ag -0.124722 -0.025413 0.001085 -0.001135 -0.005844 0.001659 5 Ag 0.159473 -0.006236 0.002541 -0.022677 -0.008676 -0.000286 6 Ag 0.025284 0.000107 -0.001117 -0.004134 -0.000762 0.000211 7 Ag -0.140634 -0.004598 0.037990 -0.000609 0.001739 -0.000906 8 Ag -0.005097 -0.002918 0.060244 0.094598 -0.028029 -0.000661 9 Ag -0.184212 0.002640 -0.001205 -0.008448 -0.008448 -0.001205 10 Ag -1.133935 -0.031266 -0.015462 -0.047773 -0.047773 -0.015462 11 Ag 0.246428 0.003200 0.044563 0.102035 0.102035 0.044563 12 Ag -0.026121 -0.037491 0.000211 -0.000762 -0.004134 -0.001117 13 Ag 0.175097 0.081612 -0.000906 0.001739 -0.000609 0.037990 14 Ag 0.076268 0.105448 -0.000661 -0.028029 0.094598 0.060244 15 Ag -0.000611 0.000179 0.000211 -0.000008 0.000127 0.000015 16 Ag 0.001449 0.004717 -0.000008 -0.001474 -0.001055 0.000127 17 Ag -0.077040 0.014728 0.000127 -0.001055 -0.001474 -0.000008 18 Ag -0.019466 0.007465 0.000015 0.000127 -0.000008 0.000211 19 Ag 0.007627 -0.000800 0.007465 0.014728 0.004717 0.000179 20 Ag 0.291509 0.007627 -0.019466 -0.077040 0.001449 -0.000611 21 Ag -0.471637 0.018709 -0.000611 0.001449 -0.077040 -0.019466 22 Ag 0.018709 0.126941 0.000179 0.004717 0.014728 0.007465 23 Ag -0.070407 -0.000590 0.175341 0.110659 0.017007 0.000041 24 Ag -0.114299 -0.070407 -0.044298 -0.063393 0.060291 -0.015003 25 Ag 20.909482 -0.059675 -0.015003 0.060291 -0.063393 -0.044298 26 Ag -0.059675 18.795432 0.000041 0.017007 0.110659 0.175341 27 Ag -0.015003 0.000041 18.552139 0.172097 0.007722 0.000268 28 Ag 0.060291 0.017007 0.172097 18.755804 0.133291 0.007722 29 Ag -0.063393 0.110659 0.007722 0.133291 18.755804 0.172097 30 Ag -0.044298 0.175341 0.000268 0.007722 0.172097 18.552139 Mulliken atomic charges: 1 1 Ag -0.362256 2 Ag -0.615938 3 Ag -0.615938 4 Ag -0.615938 5 Ag -0.615938 6 Ag 0.174942 7 Ag -0.515572 8 Ag 0.174942 9 Ag -0.418935 10 Ag 6.123704 11 Ag -0.418935 12 Ag 0.174942 13 Ag -0.515572 14 Ag 0.174942 15 Ag 0.035477 16 Ag -0.206814 17 Ag -0.206814 18 Ag 0.035477 19 Ag -0.233753 20 Ag -0.127022 21 Ag -0.127022 22 Ag -0.233753 23 Ag -0.233753 24 Ag -0.127022 25 Ag -0.127022 26 Ag -0.233753 27 Ag 0.035477 28 Ag -0.206814 29 Ag -0.206814 30 Ag 0.035477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.362256 2 Ag -0.615938 3 Ag -0.615938 4 Ag -0.615938 5 Ag -0.615938 6 Ag 0.174942 7 Ag -0.515572 8 Ag 0.174942 9 Ag -0.418935 10 Ag 6.123704 11 Ag -0.418935 12 Ag 0.174942 13 Ag -0.515572 14 Ag 0.174942 15 Ag 0.035477 16 Ag -0.206814 17 Ag -0.206814 18 Ag 0.035477 19 Ag -0.233753 20 Ag -0.127022 21 Ag -0.127022 22 Ag -0.233753 23 Ag -0.233753 24 Ag -0.127022 25 Ag -0.127022 26 Ag -0.233753 27 Ag 0.035477 28 Ag -0.206814 29 Ag -0.206814 30 Ag 0.035477 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 45415.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5997 Tot= 2.5997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -613.3041 YY= -556.4840 ZZ= -591.2661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2860 YY= 30.5341 ZZ= -4.2480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.4400 XYY= 0.0000 XXY= 0.0000 XXZ= -115.7004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -84.8333 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-35931.2504 YYYY=-33286.3199 ZZZZ=-10644.2739 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY=-11132.6374 XXZZ= -7609.1703 YYZZ= -7377.3013 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.559990924334D+04 E-N=-4.062925261257D+04 KE= 1.635110427155D+03 Symmetry A1 KE= 4.419894707083D+02 Symmetry A2 KE= 3.807198484948D+02 Symmetry B1 KE= 4.067688818687D+02 Symmetry B2 KE= 4.056322260831D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Jul 26 21:53:19 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94270. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat Jul 26 21:55:29 2008, MaxMem= 1009254400 cpu: 238.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jul 26 21:55:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sat Jul 26 22:15:21 2008, MaxMem= 1009254400 cpu: 2327.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.07478479D-12 2.10320650D-12-1.02281438D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.000053882 2 47 -0.001810387 -0.005726647 -0.004371962 3 47 -0.001810387 0.005726647 -0.004371962 4 47 0.001810387 -0.005726647 -0.004371962 5 47 0.001810387 0.005726647 -0.004371962 6 47 0.003979069 0.003772882 -0.004657134 7 47 0.000875271 0.000000000 0.001135333 8 47 0.003979069 -0.003772882 -0.004657134 9 47 0.000000000 -0.000386031 -0.000064966 10 47 0.000000000 0.000000000 0.007587290 11 47 0.000000000 0.000386031 -0.000064966 12 47 -0.003979069 0.003772882 -0.004657134 13 47 -0.000875271 0.000000000 0.001135333 14 47 -0.003979069 -0.003772882 -0.004657134 15 47 0.001506216 -0.001144461 0.001361777 16 47 0.004330993 -0.002722869 0.001047677 17 47 -0.004330993 -0.002722869 0.001047677 18 47 -0.001506216 -0.001144461 0.001361777 19 47 0.001323907 0.002981602 0.002418564 20 47 0.005288197 0.000284200 0.001782541 21 47 -0.005288197 0.000284200 0.001782541 22 47 -0.001323907 0.002981602 0.002418564 23 47 0.001323907 -0.002981602 0.002418564 24 47 0.005288197 -0.000284200 0.001782541 25 47 -0.005288197 -0.000284200 0.001782541 26 47 -0.001323907 -0.002981602 0.002418564 27 47 0.001506216 0.001144461 0.001361777 28 47 0.004330993 0.002722869 0.001047677 29 47 -0.004330993 0.002722869 0.001047677 30 47 -0.001506216 0.001144461 0.001361777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007587290 RMS 0.003002641 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.000054( 61) 2 Ag -0.001810( 2) -0.005727( 32) -0.004372( 62) 3 Ag -0.001810( 3) 0.005727( 33) -0.004372( 63) 4 Ag 0.001810( 4) -0.005727( 34) -0.004372( 64) 5 Ag 0.001810( 5) 0.005727( 35) -0.004372( 65) 6 Ag 0.003979( 6) 0.003773( 36) -0.004657( 66) 7 Ag 0.000875( 7) 0.000000( 37) 0.001135( 67) 8 Ag 0.003979( 8) -0.003773( 38) -0.004657( 68) 9 Ag 0.000000( 9) -0.000386( 39) -0.000065( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007587( 70) 11 Ag 0.000000( 11) 0.000386( 41) -0.000065( 71) 12 Ag -0.003979( 12) 0.003773( 42) -0.004657( 72) 13 Ag -0.000875( 13) 0.000000( 43) 0.001135( 73) 14 Ag -0.003979( 14) -0.003773( 44) -0.004657( 74) 15 Ag 0.001506( 15) -0.001144( 45) 0.001362( 75) 16 Ag 0.004331( 16) -0.002723( 46) 0.001048( 76) 17 Ag -0.004331( 17) -0.002723( 47) 0.001048( 77) 18 Ag -0.001506( 18) -0.001144( 48) 0.001362( 78) 19 Ag 0.001324( 19) 0.002982( 49) 0.002419( 79) 20 Ag 0.005288( 20) 0.000284( 50) 0.001783( 80) 21 Ag -0.005288( 21) 0.000284( 51) 0.001783( 81) 22 Ag -0.001324( 22) 0.002982( 52) 0.002419( 82) 23 Ag 0.001324( 23) -0.002982( 53) 0.002419( 83) 24 Ag 0.005288( 24) -0.000284( 54) 0.001783( 84) 25 Ag -0.005288( 25) -0.000284( 55) 0.001783( 85) 26 Ag -0.001324( 26) -0.002982( 56) 0.002419( 86) 27 Ag 0.001506( 27) 0.001144( 57) 0.001362( 87) 28 Ag 0.004331( 28) 0.002723( 58) 0.001048( 88) 29 Ag -0.004331( 29) 0.002723( 59) 0.001048( 89) 30 Ag -0.001506( 30) 0.001144( 60) 0.001362( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007587290 RMS 0.003002641 Leave Link 716 at Sat Jul 26 22:15:32 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: a x b y d a 8.17373 x -0.03309 1.72770 b -2.50409 0.33669 4.29625 y 0.00569 -1.91432 0.12349 5.03913 d -0.55498 -0.07472 -1.40931 0.04348 1.86055 c -0.10034 0.38968 -0.41503 -3.13889 0.03231 c c 2.75224 Eigenvalues --- 0.05783 0.78838 1.65118 4.15696 7.78499 Eigenvalues --- 9.41026 RFO step: Lambda=-9.83155105D-04. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 3.04402 -0.02139 0.00000 -0.00730 -0.00730 3.03672 x 4.00022 -0.01749 0.00000 -0.00095 -0.00095 3.99927 b 6.30067 -0.03199 0.00000 -0.01361 -0.01361 6.28705 y 7.65837 -0.00890 0.00000 0.01038 0.01038 7.66875 d 9.12366 0.00415 0.00000 -0.01087 -0.01087 9.11279 c 11.42075 0.02644 0.00000 0.01938 0.01938 11.44013 Item Value Threshold Converged? Maximum Force 0.031986 0.000450 NO RMS Force 0.020745 0.000300 NO Maximum Displacement 0.019380 0.001800 NO RMS Displacement 0.011839 0.001200 NO Predicted change in Energy=-4.919913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jul 26 22:15:45 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.606965 -1.606965 2.116323 3 3 Ag 0 -1.606965 1.606965 2.116323 4 4 Ag 0 1.606965 -1.606965 2.116323 5 5 Ag 0 1.606965 1.606965 2.116323 6 6 Ag 0 -3.326965 -3.326965 4.058126 7 7 Ag 0 -3.326965 0.000000 4.058126 8 8 Ag 0 -3.326965 3.326965 4.058126 9 9 Ag 0 0.000000 -3.326965 4.058126 10 10 Ag 0 0.000000 0.000000 4.058126 11 11 Ag 0 0.000000 3.326965 4.058126 12 12 Ag 0 3.326965 -3.326965 4.058126 13 13 Ag 0 3.326965 0.000000 4.058126 14 14 Ag 0 3.326965 3.326965 4.058126 15 15 Ag 0 -4.822279 -4.822279 6.053858 16 16 Ag 0 -1.606965 -4.822279 6.053858 17 17 Ag 0 1.606965 -4.822279 6.053858 18 18 Ag 0 4.822279 -4.822279 6.053858 19 19 Ag 0 -4.822279 -1.606965 6.053858 20 20 Ag 0 -1.606965 -1.606965 6.053858 21 21 Ag 0 1.606965 -1.606965 6.053858 22 22 Ag 0 4.822279 -1.606965 6.053858 23 23 Ag 0 -4.822279 1.606965 6.053858 24 24 Ag 0 -1.606965 1.606965 6.053858 25 25 Ag 0 1.606965 1.606965 6.053858 26 26 Ag 0 4.822279 1.606965 6.053858 27 27 Ag 0 -4.822279 4.822279 6.053858 28 28 Ag 0 -1.606965 4.822279 6.053858 29 29 Ag 0 1.606965 4.822279 6.053858 30 30 Ag 0 4.822279 4.822279 6.053858 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.606965 -1.606965 2.116323 3 47 10471001 -1.606965 1.606965 2.116323 4 47 10471001 1.606965 -1.606965 2.116323 5 47 10471001 1.606965 1.606965 2.116323 6 47 10471001 -3.326965 -3.326965 4.058126 7 47 10471001 -3.326965 0.000000 4.058126 8 47 10471001 -3.326965 3.326965 4.058126 9 47 10471001 0.000000 -3.326965 4.058126 10 47 10471001 0.000000 0.000000 4.058126 11 47 10471001 0.000000 3.326965 4.058126 12 47 10471001 3.326965 -3.326965 4.058126 13 47 10471001 3.326965 0.000000 4.058126 14 47 10471001 3.326965 3.326965 4.058126 15 47 10471001 -4.822279 -4.822279 6.053858 16 47 10471001 -1.606965 -4.822279 6.053858 17 47 10471001 1.606965 -4.822279 6.053858 18 47 10471001 4.822279 -4.822279 6.053858 19 47 10471001 -4.822279 -1.606965 6.053858 20 47 10471001 -1.606965 -1.606965 6.053858 21 47 10471001 1.606965 -1.606965 6.053858 22 47 10471001 4.822279 -1.606965 6.053858 23 47 10471001 -4.822279 1.606965 6.053858 24 47 10471001 -1.606965 1.606965 6.053858 25 47 10471001 1.606965 1.606965 6.053858 26 47 10471001 4.822279 1.606965 6.053858 27 47 10471001 -4.822279 4.822279 6.053858 28 47 10471001 -1.606965 4.822279 6.053858 29 47 10471001 1.606965 4.822279 6.053858 30 47 10471001 4.822279 4.822279 6.053858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.105397 0.000000 3 Ag 3.105397 3.213929 0.000000 4 Ag 3.105397 3.213929 4.545182 0.000000 5 Ag 3.105397 4.545182 3.213929 3.213929 0.000000 6 Ag 6.213354 3.112459 5.574285 5.574285 7.242784 7 Ag 5.247578 3.051448 3.051448 5.540451 5.540451 8 Ag 6.213354 5.574285 3.112459 7.242784 5.574285 9 Ag 5.247578 3.051448 5.540451 3.051448 5.540451 10 Ag 4.058126 2.989192 2.989192 2.989192 2.989192 11 Ag 5.247578 5.540451 3.051448 5.540451 3.051448 12 Ag 6.213354 5.574285 7.242784 3.112459 5.574285 13 Ag 5.247578 5.540451 5.540451 3.051448 3.051448 14 Ag 6.213354 7.242784 5.574285 5.574285 3.112459 15 Ag 9.119098 6.015038 8.196195 8.196195 9.908307 16 Ag 7.904803 5.083546 7.539189 6.014298 8.195652 17 Ag 7.904803 6.014298 8.195652 5.083546 7.539189 18 Ag 9.119098 8.196195 9.908307 6.015038 8.196195 19 Ag 7.904803 5.083546 6.014298 7.539189 8.195652 20 Ag 6.466365 3.937535 5.082669 5.082669 6.013557 21 Ag 6.466365 5.082669 6.013557 3.937535 5.082669 22 Ag 7.904803 7.539189 8.195652 5.083546 6.014298 23 Ag 7.904803 6.014298 5.083546 8.195652 7.539189 24 Ag 6.466365 5.082669 3.937535 6.013557 5.082669 25 Ag 6.466365 6.013557 5.082669 5.082669 3.937535 26 Ag 7.904803 8.195652 7.539189 6.014298 5.083546 27 Ag 9.119098 8.196195 6.015038 9.908307 8.196195 28 Ag 7.904803 7.539189 5.083546 8.195652 6.014298 29 Ag 7.904803 8.195652 6.014298 7.539189 5.083546 30 Ag 9.119098 9.908307 8.196195 8.196195 6.015038 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.326965 0.000000 8 Ag 6.653929 3.326965 0.000000 9 Ag 3.326965 4.705039 7.439319 0.000000 10 Ag 4.705039 3.326965 4.705039 3.326965 0.000000 11 Ag 7.439319 4.705039 3.326965 6.653929 3.326965 12 Ag 6.653929 7.439319 9.410077 3.326965 4.705039 13 Ag 7.439319 6.653929 7.439319 4.705039 3.326965 14 Ag 9.410077 7.439319 6.653929 7.439319 4.705039 15 Ag 2.907728 5.428931 8.522271 5.428931 7.105752 16 Ag 3.029408 5.495064 8.564551 2.966690 5.460738 17 Ag 5.528343 7.181990 9.733282 2.966690 5.460738 18 Ag 8.522271 9.677164 11.696295 5.428931 7.105752 19 Ag 3.029408 2.966690 5.528343 5.495064 5.460738 20 Ag 3.146387 3.086047 5.593300 3.086047 3.024503 21 Ag 5.593300 5.559581 7.257428 3.086047 3.024503 22 Ag 8.564551 8.542568 9.733282 5.495064 5.460738 23 Ag 5.528343 2.966690 3.029408 7.181990 5.460738 24 Ag 5.593300 3.086047 3.146387 5.559581 3.024503 25 Ag 7.257428 5.559581 5.593300 5.559581 3.024503 26 Ag 9.733282 8.542568 8.564551 7.181990 5.460738 27 Ag 8.522271 5.428931 2.907728 9.677164 7.105752 28 Ag 8.564551 5.495064 3.029408 8.542568 5.460738 29 Ag 9.733282 7.181990 5.528343 8.542568 5.460738 30 Ag 11.696295 9.677164 8.522271 9.677164 7.105752 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.439319 0.000000 13 Ag 4.705039 3.326965 0.000000 14 Ag 3.326965 6.653929 3.326965 0.000000 15 Ag 9.677164 8.522271 9.677164 11.696295 0.000000 16 Ag 8.542568 5.528343 7.181990 9.733282 3.215315 17 Ag 8.542568 3.029408 5.495064 8.564551 6.429244 18 Ag 9.677164 2.907728 5.428931 8.522271 9.644559 19 Ag 7.181990 8.564551 8.542568 9.733282 3.215315 20 Ag 5.559581 5.593300 5.559581 7.257428 4.547142 21 Ag 5.559581 3.146387 3.086047 5.593300 7.188423 22 Ag 7.181990 3.029408 2.966690 5.528343 10.166404 23 Ag 5.495064 9.733282 8.542568 8.564551 6.429244 24 Ag 3.086047 7.257428 5.559581 5.593300 7.188423 25 Ag 3.086047 5.593300 3.086047 3.146387 9.092324 26 Ag 5.495064 5.528343 2.966690 3.029408 11.591061 27 Ag 5.428931 11.696295 9.677164 8.522271 9.644559 28 Ag 2.966690 9.733282 7.181990 5.528343 10.166404 29 Ag 2.966690 8.564551 5.495064 3.029408 11.591061 30 Ag 5.428931 8.522271 5.428931 2.907728 13.639466 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.213929 0.000000 18 Ag 6.429244 3.215315 0.000000 19 Ag 4.547142 7.188423 10.166404 0.000000 20 Ag 3.215315 4.546162 7.188423 3.215315 0.000000 21 Ag 4.546162 3.215315 4.547142 6.429244 3.213929 22 Ag 7.188423 4.547142 3.215315 9.644559 6.429244 23 Ag 7.188423 9.092324 11.591061 3.213929 4.546162 24 Ag 6.429244 7.187804 9.092324 4.546162 3.213929 25 Ag 7.187804 6.429244 7.188423 7.187804 4.545182 26 Ag 9.092324 7.188423 6.429244 10.165966 7.187804 27 Ag 10.166404 11.591061 13.639466 6.429244 7.188423 28 Ag 9.644559 10.165966 11.591061 7.188423 6.429244 29 Ag 10.165966 9.644559 10.166404 9.092324 7.187804 30 Ag 11.591061 10.166404 9.644559 11.591061 9.092324 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.215315 0.000000 23 Ag 7.187804 10.165966 0.000000 24 Ag 4.545182 7.187804 3.215315 0.000000 25 Ag 3.213929 4.546162 6.429244 3.213929 0.000000 26 Ag 4.546162 3.213929 9.644559 6.429244 3.215315 27 Ag 9.092324 11.591061 3.215315 4.547142 7.188423 28 Ag 7.187804 9.092324 4.547142 3.215315 4.546162 29 Ag 6.429244 7.188423 7.188423 4.546162 3.215315 30 Ag 7.188423 6.429244 10.166404 7.188423 4.547142 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.166404 0.000000 28 Ag 7.188423 3.215315 0.000000 29 Ag 4.547142 6.429244 3.213929 0.000000 30 Ag 3.215315 9.644559 6.429244 3.215315 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 65.0397 Ag2-Ag10-Ag4= 65.0397 Ag3-Ag10-Ag4= 98.9759 Ag2-Ag10-Ag5= 98.9759 Ag3-Ag10-Ag5= 65.0397 Ag4-Ag10-Ag5= 65.0397 Ag16-Ag9-Ag17= 65.5947 Ag19-Ag7-Ag23= 65.5947 Ag22-Ag13-Ag26= 65.5947 Ag28-Ag11-Ag29= 65.5947 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.728338 2 47 10471001 1.606965 1.606965 2.612016 3 47 10471001 -1.606965 1.606965 2.612016 4 47 10471001 1.606965 -1.606965 2.612016 5 47 10471001 -1.606965 -1.606965 2.612016 6 47 10471001 3.326965 3.326965 0.670213 7 47 10471001 0.000000 3.326965 0.670213 8 47 10471001 -3.326965 3.326965 0.670213 9 47 10471001 3.326965 0.000000 0.670213 10 47 10471001 0.000000 0.000000 0.670213 11 47 10471001 -3.326965 0.000000 0.670213 12 47 10471001 3.326965 -3.326965 0.670213 13 47 10471001 0.000000 -3.326965 0.670213 14 47 10471001 -3.326965 -3.326965 0.670213 15 47 10471001 4.822279 4.822279 -1.325520 16 47 10471001 4.822279 1.606965 -1.325520 17 47 10471001 4.822279 -1.606965 -1.325520 18 47 10471001 4.822279 -4.822279 -1.325520 19 47 10471001 1.606965 4.822279 -1.325520 20 47 10471001 1.606965 1.606965 -1.325520 21 47 10471001 1.606965 -1.606965 -1.325520 22 47 10471001 1.606965 -4.822279 -1.325520 23 47 10471001 -1.606965 4.822279 -1.325520 24 47 10471001 -1.606965 1.606965 -1.325520 25 47 10471001 -1.606965 -1.606965 -1.325520 26 47 10471001 -1.606965 -4.822279 -1.325520 27 47 10471001 -4.822279 4.822279 -1.325520 28 47 10471001 -4.822279 1.606965 -1.325520 29 47 10471001 -4.822279 -1.606965 -1.325520 30 47 10471001 -4.822279 -4.822279 -1.325520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129432 0.0129432 0.0083394 Leave Link 202 at Sat Jul 26 22:15:57 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15612.1175012951 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Jul 26 22:16:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94286. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sat Jul 26 22:17:34 2008, MaxMem= 1009254400 cpu: 149.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jul 26 22:17:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?C) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?C) (?D) (?D) (?E) (A1) (E) (E) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (E) (E) (A1) (E) (E) (B1) (?K) (E) (E) (?K) (?K) (B1) (A1) (E) (E) (A2) (A1) (B1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Leave Link 401 at Sat Jul 26 22:18:05 2008, MaxMem= 1009254400 cpu: 15.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26661757894 DIIS: error= 8.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26661757894 IErMin= 1 ErrMin= 8.45D-04 ErrMax= 8.45D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=7.59D-02 OVMax= 1.42D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-04 CP: 1.00D+00 E= -4347.26665383520 Delta-E= -0.000036256268 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.26665383520 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 7.72D-07 BMatP= 4.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.102D+01 Coeff: -0.189D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=1.22D-02 DE=-3.63D-05 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 9.08D-01 E= -4347.26665649112 Delta-E= -0.000002655917 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26665649112 IErMin= 3 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 7.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.449D+00 0.570D+00 Coeff: -0.193D-01 0.449D+00 0.570D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=1.24D-03 DE=-2.66D-06 OVMax= 3.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 6.38D-06 CP: 1.00D+00 9.22D-01 9.39D-01 E= -4347.26665760994 Delta-E= -0.000001118820 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.26665760994 IErMin= 4 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.158D+00 0.857D-01 0.107D+01 Coeff: 0.109D-02-0.158D+00 0.857D-01 0.107D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=7.54D-04 DE=-1.12D-06 OVMax= 3.98D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 9.18D-01 1.05D+00 1.18D+00 E= -4347.26665804227 Delta-E= -0.000000432330 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.26665804227 IErMin= 5 ErrMin= 7.26D-06 ErrMax= 7.26D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.118D+00-0.828D-01 0.327D+00 0.871D+00 Coeff: 0.308D-02-0.118D+00-0.828D-01 0.327D+00 0.871D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.01D-04 DE=-4.32D-07 OVMax= 1.95D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 9.18D-01 1.07D+00 1.31D+00 1.28D+00 E= -4347.26665813892 Delta-E= -0.000000096647 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.26665813892 IErMin= 6 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.364D-01-0.231D-01-0.227D+00 0.459D-02 0.121D+01 Coeff: -0.185D-03 0.364D-01-0.231D-01-0.227D+00 0.459D-02 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=5.45D-04 DE=-9.66D-08 OVMax= 1.54D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.23D-01 1.04D+00 1.34D+00 1.62D+00 CP: 1.41D+00 E= -4347.26665817410 Delta-E= -0.000000035183 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.26665817410 IErMin= 7 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.400D-01 0.923D-02-0.146D+00-0.163D+00 0.348D+00 Coeff-Com: 0.912D+00 Coeff: -0.833D-03 0.400D-01 0.923D-02-0.146D+00-0.163D+00 0.348D+00 Coeff: 0.912D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=1.37D-04 DE=-3.52D-08 OVMax= 7.58D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 9.24D-01 1.03D+00 1.33D+00 1.73D+00 CP: 1.65D+00 1.59D+00 E= -4347.26665817644 Delta-E= -0.000000002343 Rises=F Damp=F DIIS: error= 8.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.26665817644 IErMin= 8 ErrMin= 8.08D-07 ErrMax= 8.08D-07 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 7.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03-0.713D-03 0.747D-02 0.279D-01-0.404D-01-0.229D+00 Coeff-Com: 0.208D+00 0.103D+01 Coeff: -0.153D-03-0.713D-03 0.747D-02 0.279D-01-0.404D-01-0.229D+00 Coeff: 0.208D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=6.77D-05 DE=-2.34D-09 OVMax= 6.50D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 9.24D-01 1.03D+00 1.33D+00 1.77D+00 CP: 1.67D+00 2.14D+00 1.43D+00 E= -4347.26665818558 Delta-E= -0.000000009139 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.26665818558 IErMin= 9 ErrMin= 6.55D-07 ErrMax= 6.55D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.181D-01-0.195D-02 0.729D-01 0.566D-01-0.204D+00 Coeff-Com: -0.378D+00 0.388D+00 0.109D+01 Coeff: 0.330D-03-0.181D-01-0.195D-02 0.729D-01 0.566D-01-0.204D+00 Coeff: -0.378D+00 0.388D+00 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=4.99D-05 DE=-9.14D-09 OVMax= 6.02D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 9.23D-01 1.03D+00 1.33D+00 1.79D+00 CP: 1.71D+00 2.54D+00 2.16D+00 1.64D+00 E= -4347.26665818412 Delta-E= 0.000000001459 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.26665818558 IErMin=10 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 3.62D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.604D-02-0.588D-03-0.342D-01-0.768D-02 0.150D+00 Coeff-Com: 0.393D-01-0.410D+00-0.441D+00 0.170D+01 Coeff: -0.520D-04 0.604D-02-0.588D-03-0.342D-01-0.768D-02 0.150D+00 Coeff: 0.393D-01-0.410D+00-0.441D+00 0.170D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.68D-05 DE= 1.46D-09 OVMax= 6.10D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 6.80D-08 CP: 1.00D+00 9.23D-01 1.04D+00 1.32D+00 1.80D+00 CP: 1.71D+00 2.80D+00 2.64D+00 2.60D+00 2.18D+00 E= -4347.26665819168 Delta-E= -0.000000007556 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.26665819168 IErMin=11 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 3.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.684D-02 0.680D-03-0.264D-01-0.227D-01 0.610D-01 Coeff-Com: 0.145D+00-0.734D-01-0.497D+00-0.982D-01 0.151D+01 Coeff: -0.129D-03 0.684D-02 0.680D-03-0.264D-01-0.227D-01 0.610D-01 Coeff: 0.145D+00-0.734D-01-0.497D+00-0.982D-01 0.151D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=3.69D-05 DE=-7.56D-09 OVMax= 4.98D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.49D-08 CP: 1.00D+00 9.23D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.08D+00 E= -4347.26665819767 Delta-E= -0.000000005995 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.26665819767 IErMin=12 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.266D-02 0.136D-03 0.141D-01 0.418D-02-0.551D-01 Coeff-Com: -0.343D-01 0.169D+00 0.152D+00-0.591D+00 0.353D-01 0.131D+01 Coeff: 0.301D-04-0.266D-02 0.136D-03 0.141D-01 0.418D-02-0.551D-01 Coeff: -0.343D-01 0.169D+00 0.152D+00-0.591D+00 0.353D-01 0.131D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.90D-05 DE=-6.00D-09 OVMax= 2.49D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 7.59D-08 CP: 1.00D+00 9.23D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.80D+00 2.08D+00 E= -4347.26665819644 Delta-E= 0.000000001237 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.26665819767 IErMin=13 ErrMin= 8.81D-08 ErrMax= 8.81D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-04-0.200D-02 0.114D-03 0.743D-02 0.680D-02-0.187D-01 Coeff-Com: -0.417D-01 0.378D-01 0.133D+00-0.235D-01-0.391D+00 0.116D+00 Coeff-Com: 0.118D+01 Coeff: 0.357D-04-0.200D-02 0.114D-03 0.743D-02 0.680D-02-0.187D-01 Coeff: -0.417D-01 0.378D-01 0.133D+00-0.235D-01-0.391D+00 0.116D+00 Coeff: 0.118D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=1.04D-05 DE= 1.24D-09 OVMax= 9.93D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 9.22D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.53D+00 1.39D+00 E= -4347.26665818440 Delta-E= 0.000000012038 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.26665819767 IErMin=14 ErrMin= 6.50D-08 ErrMax= 6.50D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-05 0.749D-03-0.760D-04-0.417D-02-0.416D-03 0.150D-01 Coeff-Com: 0.889D-02-0.474D-01-0.556D-01 0.195D+00-0.430D-02-0.405D+00 Coeff-Com: -0.739D-01 0.137D+01 Coeff: -0.915D-05 0.749D-03-0.760D-04-0.417D-02-0.416D-03 0.150D-01 Coeff: 0.889D-02-0.474D-01-0.556D-01 0.195D+00-0.430D-02-0.405D+00 Coeff: -0.739D-01 0.137D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=4.89D-06 DE= 1.20D-08 OVMax= 4.72D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 7.00D-09 CP: 1.00D+00 9.22D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.69D+00 1.57D+00 1.85D+00 E= -4347.26665814832 Delta-E= 0.000000036078 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.26665819767 IErMin=15 ErrMin= 2.57D-08 ErrMax= 2.57D-08 EMaxC= 1.00D-01 BMatC= 9.53D-14 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.736D-03-0.860D-04-0.298D-02-0.200D-02 0.822D-02 Coeff-Com: 0.141D-01-0.197D-01-0.539D-01 0.471D-01 0.127D+00-0.138D+00 Coeff-Com: -0.384D+00 0.344D+00 0.106D+01 Coeff: -0.126D-04 0.736D-03-0.860D-04-0.298D-02-0.200D-02 0.822D-02 Coeff: 0.141D-01-0.197D-01-0.539D-01 0.471D-01 0.127D+00-0.138D+00 Coeff: -0.384D+00 0.344D+00 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.14D-06 DE= 3.61D-08 OVMax= 2.15D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 3.59D-09 CP: 1.00D+00 9.22D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.75D+00 1.64D+00 2.30D+00 1.46D+00 E= -4347.26665814395 Delta-E= 0.000000004369 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.26665819767 IErMin=16 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.69D-14 BMatP= 9.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-06-0.122D-03 0.310D-04 0.806D-03-0.153D-03-0.309D-02 Coeff-Com: -0.120D-02 0.115D-01 0.961D-02-0.532D-01 0.208D-01 0.103D+00 Coeff-Com: -0.227D-01-0.338D+00 0.411D-01 0.123D+01 Coeff: 0.961D-06-0.122D-03 0.310D-04 0.806D-03-0.153D-03-0.309D-02 Coeff: -0.120D-02 0.115D-01 0.961D-02-0.532D-01 0.208D-01 0.103D+00 Coeff: -0.227D-01-0.338D+00 0.411D-01 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.48D-09 MaxDP=3.02D-07 DE= 4.37D-09 OVMax= 8.53D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.85D-09 CP: 1.00D+00 9.22D-01 1.04D+00 1.32D+00 1.81D+00 CP: 1.70D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.77D+00 1.65D+00 2.45D+00 1.79D+00 CP: 1.67D+00 E= -4347.26665820961 Delta-E= -0.000000065655 Rises=F Damp=F DIIS: error= 3.48D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4347.26665820961 IErMin=17 ErrMin= 3.48D-09 ErrMax= 3.48D-09 EMaxC= 1.00D-01 BMatC= 2.38D-15 BMatP= 1.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.82D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.84D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.140D-04-0.140D-04 0.102D-04 0.483D-04-0.243D-03 0.288D-03 Coeff-Com: 0.745D-03 0.208D-02-0.104D-01 0.521D-02 0.259D-01-0.500D-02 Coeff-Com: -0.128D+00-0.828D-01 0.119D+01 Coeff: 0.140D-04-0.140D-04 0.102D-04 0.483D-04-0.243D-03 0.288D-03 Coeff: 0.745D-03 0.208D-02-0.104D-01 0.521D-02 0.259D-01-0.500D-02 Coeff: -0.128D+00-0.828D-01 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.01D-09 MaxDP=7.63D-08 DE=-6.57D-08 OVMax= 3.11D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26665821 A.U. after 17 cycles Convg = 0.2009D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635104860388D+03 PE=-4.065363463759D+04 EE= 1.905914561770D+04 Leave Link 502 at Sat Jul 26 23:39:22 2008, MaxMem= 1009254400 cpu: 9683.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94286. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sat Jul 26 23:41:35 2008, MaxMem= 1009254400 cpu: 237.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jul 26 23:41:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 00:01:37 2008, MaxMem= 1009254400 cpu: 2347.7 (Enter /share/apps//g03/l716.exe) Dipole = 6.82121026D-13-6.33804120D-12-1.00585668D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.000275408 2 47 -0.001924771 -0.005841575 -0.004338518 3 47 -0.001924771 0.005841575 -0.004338518 4 47 0.001924771 -0.005841575 -0.004338518 5 47 0.001924771 0.005841575 -0.004338518 6 47 0.003853552 0.003646621 -0.004515320 7 47 0.000801531 0.000000000 0.001133273 8 47 0.003853552 -0.003646621 -0.004515320 9 47 0.000000000 -0.000445082 -0.000019022 10 47 0.000000000 0.000000000 0.007615534 11 47 0.000000000 0.000445082 -0.000019022 12 47 -0.003853552 0.003646621 -0.004515320 13 47 -0.000801531 0.000000000 0.001133273 14 47 -0.003853552 -0.003646621 -0.004515320 15 47 0.001568958 -0.001062949 0.001256216 16 47 0.004272600 -0.002721192 0.000983584 17 47 -0.004272600 -0.002721192 0.000983584 18 47 -0.001568958 -0.001062949 0.001256216 19 47 0.001361295 0.002880871 0.002354241 20 47 0.005244903 0.000226956 0.001867641 21 47 -0.005244903 0.000226956 0.001867641 22 47 -0.001361295 0.002880871 0.002354241 23 47 0.001361295 -0.002880871 0.002354241 24 47 0.005244903 -0.000226956 0.001867641 25 47 -0.005244903 -0.000226956 0.001867641 26 47 -0.001361295 -0.002880871 0.002354241 27 47 0.001568958 0.001062949 0.001256216 28 47 0.004272600 0.002721192 0.000983584 29 47 -0.004272600 0.002721192 0.000983584 30 47 -0.001568958 0.001062949 0.001256216 ------------------------------------------------------------------- Cartesian Forces: Max 0.007615534 RMS 0.002976266 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.000275( 61) 2 Ag -0.001925( 2) -0.005842( 32) -0.004339( 62) 3 Ag -0.001925( 3) 0.005842( 33) -0.004339( 63) 4 Ag 0.001925( 4) -0.005842( 34) -0.004339( 64) 5 Ag 0.001925( 5) 0.005842( 35) -0.004339( 65) 6 Ag 0.003854( 6) 0.003647( 36) -0.004515( 66) 7 Ag 0.000802( 7) 0.000000( 37) 0.001133( 67) 8 Ag 0.003854( 8) -0.003647( 38) -0.004515( 68) 9 Ag 0.000000( 9) -0.000445( 39) -0.000019( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007616( 70) 11 Ag 0.000000( 11) 0.000445( 41) -0.000019( 71) 12 Ag -0.003854( 12) 0.003647( 42) -0.004515( 72) 13 Ag -0.000802( 13) 0.000000( 43) 0.001133( 73) 14 Ag -0.003854( 14) -0.003647( 44) -0.004515( 74) 15 Ag 0.001569( 15) -0.001063( 45) 0.001256( 75) 16 Ag 0.004273( 16) -0.002721( 46) 0.000984( 76) 17 Ag -0.004273( 17) -0.002721( 47) 0.000984( 77) 18 Ag -0.001569( 18) -0.001063( 48) 0.001256( 78) 19 Ag 0.001361( 19) 0.002881( 49) 0.002354( 79) 20 Ag 0.005245( 20) 0.000227( 50) 0.001868( 80) 21 Ag -0.005245( 21) 0.000227( 51) 0.001868( 81) 22 Ag -0.001361( 22) 0.002881( 52) 0.002354( 82) 23 Ag 0.001361( 23) -0.002881( 53) 0.002354( 83) 24 Ag 0.005245( 24) -0.000227( 54) 0.001868( 84) 25 Ag -0.005245( 25) -0.000227( 55) 0.001868( 85) 26 Ag -0.001361( 26) -0.002881( 56) 0.002354( 86) 27 Ag 0.001569( 27) 0.001063( 57) 0.001256( 87) 28 Ag 0.004273( 28) 0.002721( 58) 0.000984( 88) 29 Ag -0.004273( 29) 0.002721( 59) 0.000984( 89) 30 Ag -0.001569( 30) 0.001063( 60) 0.001256( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007615534 RMS 0.002976266 Leave Link 716 at Sun Jul 27 00:01:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.97D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: a x b y d a 8.00511 x -0.11938 1.70807 b -2.79457 0.17887 3.79926 y 0.08987 -1.81189 0.24634 5.14067 d -0.66569 -0.18494 -1.58000 -0.03084 1.90484 c 0.23561 0.60425 0.14779 -3.20346 0.15977 c c 2.15702 Eigenvalues --- -0.18699 0.50588 1.32671 3.90631 7.75367 Eigenvalues --- 9.40938 RFO step: Lambda=-1.87508357D-01. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 3.03672 -0.01944 -0.01460 0.04133 0.02674 3.06346 x 3.99927 -0.01735 -0.00190 -0.08093 -0.08283 3.91644 b 6.28705 -0.03071 -0.02723 0.08249 0.05526 6.34232 y 7.66875 -0.00822 0.02076 -0.15707 -0.13631 7.53243 d 9.11279 0.00342 -0.02174 0.08201 0.06027 9.17305 c 11.44013 0.02585 0.03876 -0.20867 -0.16991 11.27023 Item Value Threshold Converged? Maximum Force 0.030714 0.000450 NO RMS Force 0.019872 0.000300 NO Maximum Displacement 0.169908 0.001800 NO RMS Displacement 0.101417 0.001200 NO Predicted change in Energy=-1.545488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 00:02:01 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.621112 -1.621112 2.072490 3 3 Ag 0 -1.621112 1.621112 2.072490 4 4 Ag 0 1.621112 -1.621112 2.072490 5 5 Ag 0 1.621112 1.621112 2.072490 6 6 Ag 0 -3.356209 -3.356209 3.985992 7 7 Ag 0 -3.356209 0.000000 3.985992 8 8 Ag 0 -3.356209 3.356209 3.985992 9 9 Ag 0 0.000000 -3.356209 3.985992 10 10 Ag 0 0.000000 0.000000 3.985992 11 11 Ag 0 0.000000 3.356209 3.985992 12 12 Ag 0 3.356209 -3.356209 3.985992 13 13 Ag 0 3.356209 0.000000 3.985992 14 14 Ag 0 3.356209 3.356209 3.985992 15 15 Ag 0 -4.854171 -4.854171 5.963947 16 16 Ag 0 -1.621112 -4.854171 5.963947 17 17 Ag 0 1.621112 -4.854171 5.963947 18 18 Ag 0 4.854171 -4.854171 5.963947 19 19 Ag 0 -4.854171 -1.621112 5.963947 20 20 Ag 0 -1.621112 -1.621112 5.963947 21 21 Ag 0 1.621112 -1.621112 5.963947 22 22 Ag 0 4.854171 -1.621112 5.963947 23 23 Ag 0 -4.854171 1.621112 5.963947 24 24 Ag 0 -1.621112 1.621112 5.963947 25 25 Ag 0 1.621112 1.621112 5.963947 26 26 Ag 0 4.854171 1.621112 5.963947 27 27 Ag 0 -4.854171 4.854171 5.963947 28 28 Ag 0 -1.621112 4.854171 5.963947 29 29 Ag 0 1.621112 4.854171 5.963947 30 30 Ag 0 4.854171 4.854171 5.963947 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.621112 -1.621112 2.072490 3 47 10471001 -1.621112 1.621112 2.072490 4 47 10471001 1.621112 -1.621112 2.072490 5 47 10471001 1.621112 1.621112 2.072490 6 47 10471001 -3.356209 -3.356209 3.985992 7 47 10471001 -3.356209 0.000000 3.985992 8 47 10471001 -3.356209 3.356209 3.985992 9 47 10471001 0.000000 -3.356209 3.985992 10 47 10471001 0.000000 0.000000 3.985992 11 47 10471001 0.000000 3.356209 3.985992 12 47 10471001 3.356209 -3.356209 3.985992 13 47 10471001 3.356209 0.000000 3.985992 14 47 10471001 3.356209 3.356209 3.985992 15 47 10471001 -4.854171 -4.854171 5.963947 16 47 10471001 -1.621112 -4.854171 5.963947 17 47 10471001 1.621112 -4.854171 5.963947 18 47 10471001 4.854171 -4.854171 5.963947 19 47 10471001 -4.854171 -1.621112 5.963947 20 47 10471001 -1.621112 -1.621112 5.963947 21 47 10471001 1.621112 -1.621112 5.963947 22 47 10471001 4.854171 -1.621112 5.963947 23 47 10471001 -4.854171 1.621112 5.963947 24 47 10471001 -1.621112 1.621112 5.963947 25 47 10471001 1.621112 1.621112 5.963947 26 47 10471001 4.854171 1.621112 5.963947 27 47 10471001 -4.854171 4.854171 5.963947 28 47 10471001 -1.621112 4.854171 5.963947 29 47 10471001 1.621112 4.854171 5.963947 30 47 10471001 4.854171 4.854171 5.963947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.090505 0.000000 3 Ag 3.090505 3.242225 0.000000 4 Ag 3.090505 3.242225 4.585198 0.000000 5 Ag 3.090505 4.585198 3.242225 3.242225 0.000000 6 Ag 6.198097 3.111689 5.607653 5.607653 7.294446 7 Ag 5.210784 3.049600 3.049600 5.573439 5.573439 8 Ag 6.198097 5.607653 3.111689 7.294446 5.607653 9 Ag 5.210784 3.049600 5.573439 3.049600 5.573439 10 Ag 3.985992 2.986219 2.986219 2.986219 2.986219 11 Ag 5.210784 5.573439 3.049600 5.573439 3.049600 12 Ag 6.198097 5.607653 7.294446 3.111689 5.607653 13 Ag 5.210784 5.573439 5.573439 3.049600 3.049600 14 Ag 6.198097 7.294446 5.607653 5.607653 3.111689 15 Ag 9.093658 6.004064 8.217385 8.217385 9.949977 16 Ag 7.858731 5.059260 7.554650 6.009004 8.220995 17 Ag 7.858731 6.009004 8.220995 5.059260 7.554650 18 Ag 9.093658 8.217385 9.949977 6.004064 8.217385 19 Ag 7.858731 5.059260 6.009004 7.554650 8.220995 20 Ag 6.389419 3.891457 5.065122 5.065122 6.013940 21 Ag 6.389419 5.065122 6.013940 3.891457 5.065122 22 Ag 7.858731 7.554650 8.220995 5.059260 6.009004 23 Ag 7.858731 6.009004 5.059260 8.220995 7.554650 24 Ag 6.389419 5.065122 3.891457 6.013940 5.065122 25 Ag 6.389419 6.013940 5.065122 5.065122 3.891457 26 Ag 7.858731 8.220995 7.554650 6.009004 5.059260 27 Ag 9.093658 8.217385 6.004064 9.949977 8.217385 28 Ag 7.858731 7.554650 5.059260 8.220995 6.009004 29 Ag 7.858731 8.220995 6.009004 7.554650 5.059260 30 Ag 9.093658 9.949977 8.217385 8.217385 6.004064 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.356209 0.000000 8 Ag 6.712417 3.356209 0.000000 9 Ag 3.356209 4.746396 7.504711 0.000000 10 Ag 4.746396 3.356209 4.746396 3.356209 0.000000 11 Ag 7.504711 4.746396 3.356209 6.712417 3.356209 12 Ag 6.712417 7.504711 9.492792 3.356209 4.746396 13 Ag 7.504711 6.712417 7.504711 4.746396 3.356209 14 Ag 9.492792 7.504711 6.712417 7.504711 4.746396 15 Ag 2.898291 5.451530 8.577094 5.451530 7.144107 16 Ag 3.027665 5.521399 8.621671 2.963815 5.486646 17 Ag 5.561467 7.228348 9.802876 2.963815 5.486646 18 Ag 8.577094 9.740925 11.778497 5.451530 7.144107 19 Ag 3.027665 2.963815 5.561467 5.521399 5.486646 20 Ag 3.151733 3.090448 5.629972 3.090448 3.027922 21 Ag 5.629972 5.595894 7.311617 3.090448 3.027922 22 Ag 8.621671 8.599456 9.802876 5.521399 5.486646 23 Ag 5.561467 2.963815 3.027665 7.228348 5.486646 24 Ag 5.629972 3.090448 3.151733 5.595894 3.027922 25 Ag 7.311617 5.595894 5.629972 5.595894 3.027922 26 Ag 9.802876 8.599456 8.621671 7.228348 5.486646 27 Ag 8.577094 5.451530 2.898291 9.740925 7.144107 28 Ag 8.621671 5.521399 3.027665 8.599456 5.486646 29 Ag 9.802876 7.228348 5.561467 8.599456 5.486646 30 Ag 11.778497 9.740925 8.577094 9.740925 7.144107 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.504711 0.000000 13 Ag 4.746396 3.356209 0.000000 14 Ag 3.356209 6.712417 3.356209 0.000000 15 Ag 9.740925 8.577094 9.740925 11.778497 0.000000 16 Ag 8.599456 5.561467 7.228348 9.802876 3.233059 17 Ag 8.599456 3.027665 5.521399 8.621671 6.475284 18 Ag 9.740925 2.898291 5.451530 8.577094 9.708343 19 Ag 7.228348 8.621671 8.599456 9.802876 3.233059 20 Ag 5.595894 5.629972 5.595894 7.311617 4.572236 21 Ag 5.595894 3.151733 3.090448 5.629972 7.237539 22 Ag 7.228348 3.027665 2.963815 5.561467 10.232526 23 Ag 5.521399 9.802876 8.599456 8.621671 6.475284 24 Ag 3.090448 7.311617 5.595894 5.629972 7.237539 25 Ag 3.090448 5.629972 3.090448 3.151733 9.157434 26 Ag 5.521399 5.561467 2.963815 3.027665 11.669671 27 Ag 5.451530 11.778497 9.740925 8.577094 9.708343 28 Ag 2.963815 9.802876 7.228348 5.561467 10.232526 29 Ag 2.963815 8.621671 5.521399 3.027665 11.669671 30 Ag 5.451530 8.577094 5.451530 2.898291 13.729670 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.242225 0.000000 18 Ag 6.475284 3.233059 0.000000 19 Ag 4.572236 7.237539 10.232526 0.000000 20 Ag 3.233059 4.578722 7.237539 3.233059 0.000000 21 Ag 4.578722 3.233059 4.572236 6.475284 3.242225 22 Ag 7.237539 4.572236 3.233059 9.708343 6.475284 23 Ag 7.237539 9.157434 11.669671 3.242225 4.578722 24 Ag 6.475284 7.241638 9.157434 4.578722 3.242225 25 Ag 7.241638 6.475284 7.237539 7.241638 4.585198 26 Ag 9.157434 7.237539 6.475284 10.235426 7.241638 27 Ag 10.232526 11.669671 13.729670 6.475284 7.237539 28 Ag 9.708343 10.235426 11.669671 7.237539 6.475284 29 Ag 10.235426 9.708343 10.232526 9.157434 7.241638 30 Ag 11.669671 10.232526 9.708343 11.669671 9.157434 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.233059 0.000000 23 Ag 7.241638 10.235426 0.000000 24 Ag 4.585198 7.241638 3.233059 0.000000 25 Ag 3.242225 4.578722 6.475284 3.242225 0.000000 26 Ag 4.578722 3.242225 9.708343 6.475284 3.233059 27 Ag 9.157434 11.669671 3.233059 4.572236 7.237539 28 Ag 7.241638 9.157434 4.572236 3.233059 4.578722 29 Ag 6.475284 7.237539 7.237539 4.578722 3.233059 30 Ag 7.237539 6.475284 10.232526 7.237539 4.572236 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.232526 0.000000 28 Ag 7.237539 3.233059 0.000000 29 Ag 4.572236 6.475284 3.242225 0.000000 30 Ag 3.233059 9.708343 6.475284 3.233059 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 65.7577 Ag2-Ag10-Ag4= 65.7577 Ag3-Ag10-Ag4=100.3003 Ag2-Ag10-Ag5=100.3003 Ag3-Ag10-Ag5= 65.7577 Ag4-Ag10-Ag5= 65.7577 Ag16-Ag9-Ag17= 66.3185 Ag19-Ag7-Ag23= 66.3185 Ag22-Ag13-Ag26= 66.3185 Ag28-Ag11-Ag29= 66.3185 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.652901 2 47 10471001 1.621112 1.621112 2.580412 3 47 10471001 -1.621112 1.621112 2.580412 4 47 10471001 1.621112 -1.621112 2.580412 5 47 10471001 -1.621112 -1.621112 2.580412 6 47 10471001 3.356209 3.356209 0.666909 7 47 10471001 0.000000 3.356209 0.666909 8 47 10471001 -3.356209 3.356209 0.666909 9 47 10471001 3.356209 0.000000 0.666909 10 47 10471001 0.000000 0.000000 0.666909 11 47 10471001 -3.356209 0.000000 0.666909 12 47 10471001 3.356209 -3.356209 0.666909 13 47 10471001 0.000000 -3.356209 0.666909 14 47 10471001 -3.356209 -3.356209 0.666909 15 47 10471001 4.854171 4.854171 -1.311045 16 47 10471001 4.854171 1.621112 -1.311045 17 47 10471001 4.854171 -1.621112 -1.311045 18 47 10471001 4.854171 -4.854171 -1.311045 19 47 10471001 1.621112 4.854171 -1.311045 20 47 10471001 1.621112 1.621112 -1.311045 21 47 10471001 1.621112 -1.621112 -1.311045 22 47 10471001 1.621112 -4.854171 -1.311045 23 47 10471001 -1.621112 4.854171 -1.311045 24 47 10471001 -1.621112 1.621112 -1.311045 25 47 10471001 -1.621112 -1.621112 -1.311045 26 47 10471001 -1.621112 -4.854171 -1.311045 27 47 10471001 -4.854171 4.854171 -1.311045 28 47 10471001 -4.854171 1.621112 -1.311045 29 47 10471001 -4.854171 -1.621112 -1.311045 30 47 10471001 -4.854171 -4.854171 -1.311045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0128666 0.0128666 0.0082179 Leave Link 202 at Sun Jul 27 00:02:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15558.4417840238 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 00:02:23 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26961 LenP2D= 94098. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 00:03:51 2008, MaxMem= 1009254400 cpu: 152.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 00:04:02 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (?A) (B2) (?A) (B2) (?B) (?A) (?B) (?A) (?A) (B2) (B2) (?A) (?A) (?B) (B2) (?A) (?A) (B1) (?A) (B2) (?A) (B2) (?B) (?A) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?C) (?D) (?D) (?E) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (A1) (E) (E) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?J) (?F) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?F) (?K) (?F) (?F) (?I) (?I) (?F) (?K) (?I) (?I) (?I) (?I) (?F) (?K) (?K) (?F) (?K) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?K) (?F) (?I) (?I) (?I) (?K) (?I) (?F) (?K) (?K) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?K) (?F) (?K) (?F) (?F) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?K) (?I) (?I) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?F) (?I) (?I) (?K) (?I) (?K) (?I) (?F) (?F) (?F) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?F) (?I) (?I) (?K) (?K) (?F) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?F) (?I) (?I) (?K) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?F) (?I) (?I) (?K) (?F) (?I) (?I) (?K) (?K) (?K) (E) (E) (A1) (?I) (?I) (B1) (?K) (?I) (?I) (?K) (?K) (B1) (A1) (?I) (?I) (A2) (A1) (B1) (?I) (?I) (B1) (?I) (?I) (A1) (?I) (?I) (B2) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 30059.5912357779 Leave Link 401 at Sun Jul 27 00:05:04 2008, MaxMem= 1009254400 cpu: 100.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26190387129 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26190387129 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 6.73D-04 BMatP= 6.73D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.127 Goal= None Shift= 0.000 GapD= 0.127 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.78D-04 MaxDP=1.84D-01 OVMax= 6.85D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 5.62D-04 CP: 9.95D-01 E= -4347.26254139149 Delta-E= -0.000637520203 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.26254139149 IErMin= 2 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 6.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.305D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.305D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.91D-05 MaxDP=2.88D-02 DE=-6.38D-04 OVMax= 4.82D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 9.91D-05 CP: 9.95D-01 1.00D+00 E= -4347.26260035732 Delta-E= -0.000058965830 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26260035732 IErMin= 3 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 9.64D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.153D-01 0.225D+00 0.790D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D-01 0.225D+00 0.791D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=5.56D-03 DE=-5.90D-05 OVMax= 1.89D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 9.95D-01 1.02D+00 9.72D-01 E= -4347.26261330149 Delta-E= -0.000012944169 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.26261330149 IErMin= 4 ErrMin= 5.62D-05 ErrMax= 5.62D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.170D+00 0.310D+00 0.860D+00 Coeff: 0.102D-02-0.170D+00 0.310D+00 0.860D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=2.35D-03 DE=-1.29D-05 OVMax= 1.83D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 9.95D-01 1.02D+00 1.08D+00 1.05D+00 E= -4347.26262068739 Delta-E= -0.000007385894 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.26262068739 IErMin= 5 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.985D-01-0.722D-01 0.260D+00 0.907D+00 Coeff: 0.317D-02-0.985D-01-0.722D-01 0.260D+00 0.907D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.34D-03 DE=-7.39D-06 OVMax= 1.07D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 9.95D-01 1.02D+00 1.07D+00 1.23D+00 1.36D+00 E= -4347.26262285122 Delta-E= -0.000002163830 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.26262285122 IErMin= 6 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 2.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.416D-01-0.780D-01-0.196D+00 0.345D-01 0.120D+01 Coeff: -0.220D-03 0.416D-01-0.780D-01-0.196D+00 0.345D-01 0.120D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=1.70D-03 DE=-2.16D-06 OVMax= 6.45D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 9.95D-01 1.03D+00 1.04D+00 1.29D+00 1.78D+00 CP: 1.41D+00 E= -4347.26262358301 Delta-E= -0.000000731798 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.26262358301 IErMin= 7 ErrMin= 8.00D-06 ErrMax= 8.00D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-03 0.392D-01-0.107D-01-0.115D+00-0.180D+00 0.307D+00 Coeff-Com: 0.960D+00 Coeff: -0.983D-03 0.392D-01-0.107D-01-0.115D+00-0.180D+00 0.307D+00 Coeff: 0.960D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=4.52D-04 DE=-7.32D-07 OVMax= 4.30D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 9.95D-01 1.03D+00 1.03D+00 1.28D+00 1.92D+00 CP: 1.73D+00 1.63D+00 E= -4347.26262380116 Delta-E= -0.000000218148 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.26262380116 IErMin= 8 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-04-0.676D-02 0.225D-01 0.367D-01-0.387D-01-0.271D+00 Coeff-Com: 0.146D+00 0.111D+01 Coeff: -0.826D-04-0.676D-02 0.225D-01 0.367D-01-0.387D-01-0.271D+00 Coeff: 0.146D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.40D-04 DE=-2.18D-07 OVMax= 4.34D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 8.40D-07 CP: 9.95D-01 1.02D+00 1.03D+00 1.28D+00 1.96D+00 CP: 1.78D+00 2.30D+00 1.65D+00 E= -4347.26262390351 Delta-E= -0.000000102347 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.26262390351 IErMin= 9 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.198D-01 0.139D-01 0.606D-01 0.696D-01-0.238D+00 Coeff-Com: -0.379D+00 0.517D+00 0.974D+00 Coeff: 0.399D-03-0.198D-01 0.139D-01 0.606D-01 0.696D-01-0.238D+00 Coeff: -0.379D+00 0.517D+00 0.974D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.42D-04 DE=-1.02D-07 OVMax= 3.65D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 9.95D-01 1.02D+00 1.03D+00 1.27D+00 1.99D+00 CP: 1.86D+00 2.76D+00 2.44D+00 1.60D+00 E= -4347.26262397486 Delta-E= -0.000000071355 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.26262397486 IErMin=10 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.704D-02-0.110D-01-0.333D-01 0.558D-02 0.177D+00 Coeff-Com: 0.104D-01-0.584D+00-0.331D+00 0.176D+01 Coeff: -0.448D-04 0.704D-02-0.110D-01-0.333D-01 0.558D-02 0.177D+00 Coeff: 0.104D-01-0.584D+00-0.331D+00 0.176D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=3.03D-04 DE=-7.14D-08 OVMax= 4.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 1.99D+00 CP: 1.88D+00 3.00D+00 3.00D+00 2.84D+00 2.24D+00 E= -4347.26262402475 Delta-E= -0.000000049880 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.26262402475 IErMin=11 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-03 0.994D-02-0.710D-02-0.303D-01-0.355D-01 0.107D+00 Coeff-Com: 0.198D+00-0.230D+00-0.631D+00 0.195D+00 0.143D+01 Coeff: -0.200D-03 0.994D-02-0.710D-02-0.303D-01-0.355D-01 0.107D+00 Coeff: 0.198D+00-0.230D+00-0.631D+00 0.195D+00 0.143D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.37D-04 DE=-4.99D-08 OVMax= 3.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 8.07D-07 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.56D+00 E= -4347.26262404647 Delta-E= -0.000000021726 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.26262404647 IErMin=12 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 8.02D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-05-0.168D-02 0.281D-02 0.824D-02-0.241D-02-0.446D-01 Coeff-Com: -0.406D-02 0.163D+00 0.629D-01-0.472D+00 0.666D-01 0.122D+01 Coeff: 0.836D-05-0.168D-02 0.281D-02 0.824D-02-0.241D-02-0.446D-01 Coeff: -0.406D-02 0.163D+00 0.629D-01-0.472D+00 0.666D-01 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=9.46D-05 DE=-2.17D-08 OVMax= 1.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.42D+00 E= -4347.26262405184 Delta-E= -0.000000005370 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.26262405184 IErMin=13 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 8.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.252D-02 0.221D-02 0.788D-02 0.838D-02-0.305D-01 Coeff-Com: -0.459D-01 0.793D-01 0.171D+00-0.160D+00-0.342D+00 0.336D+00 Coeff-Com: 0.977D+00 Coeff: 0.452D-04-0.252D-02 0.221D-02 0.788D-02 0.838D-02-0.305D-01 Coeff: -0.459D-01 0.793D-01 0.171D+00-0.160D+00-0.342D+00 0.336D+00 Coeff: 0.977D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.79D-05 DE=-5.37D-09 OVMax= 3.80D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 9.95D-01 1.02D+00 1.04D+00 1.26D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.58D+00 1.71D+00 E= -4347.26262405088 Delta-E= 0.000000000964 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.26262405184 IErMin=14 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-05 0.729D-03-0.105D-02-0.316D-02 0.174D-03 0.145D-01 Coeff-Com: 0.847D-02-0.558D-01-0.318D-01 0.151D+00 0.575D-02-0.337D+00 Coeff-Com: -0.125D+00 0.137D+01 Coeff: -0.714D-05 0.729D-03-0.105D-02-0.316D-02 0.174D-03 0.145D-01 Coeff: 0.847D-02-0.558D-01-0.318D-01 0.151D+00 0.575D-02-0.337D+00 Coeff: -0.125D+00 0.137D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=1.18D-05 DE= 9.64D-10 OVMax= 1.10D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.61D+00 1.93D+00 1.24D+00 E= -4347.26262405698 Delta-E= -0.000000006105 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.26262405698 IErMin=15 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 4.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-05 0.558D-03-0.614D-03-0.173D-02-0.163D-02 0.765D-02 Coeff-Com: 0.892D-02-0.219D-01-0.330D-01 0.452D-01 0.644D-01-0.101D+00 Coeff-Com: -0.188D+00 0.131D+00 0.109D+01 Coeff: -0.900D-05 0.558D-03-0.614D-03-0.173D-02-0.163D-02 0.765D-02 Coeff: 0.892D-02-0.219D-01-0.330D-01 0.452D-01 0.644D-01-0.101D+00 Coeff: -0.188D+00 0.131D+00 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=1.75D-06 DE=-6.10D-09 OVMax= 4.39D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.61D+00 1.99D+00 1.31D+00 1.43D+00 E= -4347.26262405035 Delta-E= 0.000000006628 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4347.26262405698 IErMin=16 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 9.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-06-0.538D-04 0.129D-03 0.369D-03-0.370D-03-0.178D-02 Coeff-Com: -0.353D-03 0.851D-02 0.324D-02-0.299D-01 0.108D-01 0.660D-01 Coeff-Com: 0.379D-02-0.317D+00 0.126D+00 0.113D+01 Coeff: -0.396D-06-0.538D-04 0.129D-03 0.369D-03-0.370D-03-0.178D-02 Coeff: -0.353D-03 0.851D-02 0.324D-02-0.299D-01 0.108D-01 0.660D-01 Coeff: 0.379D-02-0.317D+00 0.126D+00 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.30D-06 DE= 6.63D-09 OVMax= 2.49D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 5.49D-09 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.90D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.61D+00 2.01D+00 1.32D+00 1.64D+00 CP: 1.63D+00 E= -4347.26262407273 Delta-E= -0.000000022374 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4347.26262407273 IErMin=17 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-05-0.110D-03 0.104D-03 0.323D-03 0.375D-03-0.135D-02 Coeff-Com: -0.185D-02 0.358D-02 0.676D-02-0.676D-02-0.145D-01 0.151D-01 Coeff-Com: 0.379D-01-0.110D-01-0.185D+00-0.130D+00 0.129D+01 Coeff: 0.194D-05-0.110D-03 0.104D-03 0.323D-03 0.375D-03-0.135D-02 Coeff: -0.185D-02 0.358D-02 0.676D-02-0.676D-02-0.145D-01 0.151D-01 Coeff: 0.379D-01-0.110D-01-0.185D+00-0.130D+00 0.129D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=1.28D-06 DE=-2.24D-08 OVMax= 1.03D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.73D-09 CP: 9.95D-01 1.02D+00 1.04D+00 1.27D+00 2.01D+00 CP: 1.89D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.61D+00 2.02D+00 1.32D+00 1.71D+00 CP: 1.88D+00 1.58D+00 E= -4347.26262409407 Delta-E= -0.000000021348 Rises=F Damp=F DIIS: error= 9.66D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4347.26262409407 IErMin=18 ErrMin= 9.66D-09 ErrMax= 9.66D-09 EMaxC= 1.00D-01 BMatC= 8.44D-15 BMatP= 3.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.98D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.70D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.195D-05 0.165D-04 0.571D-04-0.115D-03-0.382D-03 0.305D-03 Coeff-Com: 0.211D-02-0.201D-02-0.587D-02 0.482D-02 0.272D-01-0.135D-01 Coeff-Com: -0.122D+00-0.898D-01 0.120D+01 Coeff: 0.195D-05 0.165D-04 0.571D-04-0.115D-03-0.382D-03 0.305D-03 Coeff: 0.211D-02-0.201D-02-0.587D-02 0.482D-02 0.272D-01-0.135D-01 Coeff: -0.122D+00-0.898D-01 0.120D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=7.09D-07 DE=-2.13D-08 OVMax= 3.70D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26262409 A.U. after 18 cycles Convg = 0.3826D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635129343525D+03 PE=-4.054639559630D+04 EE= 1.900556184466D+04 Leave Link 502 at Sun Jul 27 01:34:55 2008, MaxMem= 1009254400 cpu: 10706.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26961 LenP2D= 94098. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 01:37:10 2008, MaxMem= 1009254400 cpu: 246.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 01:37:21 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 01:56:55 2008, MaxMem= 1009254400 cpu: 2313.5 (Enter /share/apps//g03/l716.exe) Dipole = 4.80326889D-12 1.05444542D-11-1.04829202D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.001034995 2 47 -0.001792592 -0.005783589 -0.004206612 3 47 -0.001792592 0.005783589 -0.004206612 4 47 0.001792592 -0.005783589 -0.004206612 5 47 0.001792592 0.005783589 -0.004206612 6 47 0.004135441 0.003992646 -0.004586440 7 47 0.000834925 0.000000000 0.001451090 8 47 0.004135441 -0.003992646 -0.004586440 9 47 0.000000000 -0.000409774 0.000093319 10 47 0.000000000 0.000000000 0.007663380 11 47 0.000000000 0.000409774 0.000093319 12 47 -0.004135441 0.003992646 -0.004586440 13 47 -0.000834925 0.000000000 0.001451090 14 47 -0.004135441 -0.003992646 -0.004586440 15 47 0.001647078 -0.001042160 0.001372616 16 47 0.004393278 -0.002526693 0.001083674 17 47 -0.004393278 -0.002526693 0.001083674 18 47 -0.001647078 -0.001042160 0.001372616 19 47 0.001422692 0.003187662 0.002443968 20 47 0.005248056 0.000285813 0.001463494 21 47 -0.005248056 0.000285813 0.001463494 22 47 -0.001422692 0.003187662 0.002443968 23 47 0.001422692 -0.003187662 0.002443968 24 47 0.005248056 -0.000285813 0.001463494 25 47 -0.005248056 -0.000285813 0.001463494 26 47 -0.001422692 -0.003187662 0.002443968 27 47 0.001647078 0.001042160 0.001372616 28 47 0.004393278 0.002526693 0.001083674 29 47 -0.004393278 0.002526693 0.001083674 30 47 -0.001647078 0.001042160 0.001372616 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663380 RMS 0.003020986 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.001035( 61) 2 Ag -0.001793( 2) -0.005784( 32) -0.004207( 62) 3 Ag -0.001793( 3) 0.005784( 33) -0.004207( 63) 4 Ag 0.001793( 4) -0.005784( 34) -0.004207( 64) 5 Ag 0.001793( 5) 0.005784( 35) -0.004207( 65) 6 Ag 0.004135( 6) 0.003993( 36) -0.004586( 66) 7 Ag 0.000835( 7) 0.000000( 37) 0.001451( 67) 8 Ag 0.004135( 8) -0.003993( 38) -0.004586( 68) 9 Ag 0.000000( 9) -0.000410( 39) 0.000093( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007663( 70) 11 Ag 0.000000( 11) 0.000410( 41) 0.000093( 71) 12 Ag -0.004135( 12) 0.003993( 42) -0.004586( 72) 13 Ag -0.000835( 13) 0.000000( 43) 0.001451( 73) 14 Ag -0.004135( 14) -0.003993( 44) -0.004586( 74) 15 Ag 0.001647( 15) -0.001042( 45) 0.001373( 75) 16 Ag 0.004393( 16) -0.002527( 46) 0.001084( 76) 17 Ag -0.004393( 17) -0.002527( 47) 0.001084( 77) 18 Ag -0.001647( 18) -0.001042( 48) 0.001373( 78) 19 Ag 0.001423( 19) 0.003188( 49) 0.002444( 79) 20 Ag 0.005248( 20) 0.000286( 50) 0.001463( 80) 21 Ag -0.005248( 21) 0.000286( 51) 0.001463( 81) 22 Ag -0.001423( 22) 0.003188( 52) 0.002444( 82) 23 Ag 0.001423( 23) -0.003188( 53) 0.002444( 83) 24 Ag 0.005248( 24) -0.000286( 54) 0.001463( 84) 25 Ag -0.005248( 25) -0.000286( 55) 0.001463( 85) 26 Ag -0.001423( 26) -0.003188( 56) 0.002444( 86) 27 Ag 0.001647( 27) 0.001042( 57) 0.001373( 87) 28 Ag 0.004393( 28) 0.002527( 58) 0.001084( 88) 29 Ag -0.004393( 29) 0.002527( 59) 0.001084( 89) 30 Ag -0.001647( 30) 0.001042( 60) 0.001373( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007663380 RMS 0.003020986 Leave Link 716 at Sun Jul 27 01:57:07 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 2 Trust test=-2.61D+00 RLast= 2.48D-01 DXMaxT set to 1.50D-01 The second derivative matrix: a x b y d a 7.97376 x -0.17764 1.65816 b -2.84408 0.08783 3.72174 y 0.04584 -1.82674 0.17306 5.17883 d -0.65706 -0.19124 -1.55850 -0.08077 1.96736 c 0.24708 0.67904 0.16610 -3.11750 0.12104 c c 2.20177 Eigenvalues --- -0.00874 0.44116 1.27329 3.84224 7.74461 Eigenvalues --- 9.40906 RFO step: Lambda=-2.73046957D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 3.06346 -0.02215 0.00000 -0.02304 -0.02304 3.04042 x 3.91644 -0.01683 0.00000 0.03341 0.03341 3.94985 b 6.34232 -0.03336 0.00000 -0.04553 -0.04553 6.29679 y 7.53243 -0.00759 0.00000 0.07585 0.07585 7.60829 d 9.17305 0.00200 0.00000 -0.04317 -0.04317 9.12989 c 11.27023 0.02546 0.00000 0.10566 0.10566 11.37588 Item Value Threshold Converged? Maximum Force 0.033363 0.000450 NO RMS Force 0.020803 0.000300 NO Maximum Displacement 0.105656 0.001800 NO RMS Displacement 0.061237 0.001200 NO Predicted change in Energy=-4.561111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 01:57:24 2008, MaxMem= 1009254400 cpu: 11.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.608921 -1.608921 2.090170 3 3 Ag 0 -1.608921 1.608921 2.090170 4 4 Ag 0 1.608921 -1.608921 2.090170 5 5 Ag 0 1.608921 1.608921 2.090170 6 6 Ag 0 -3.332117 -3.332117 4.026131 7 7 Ag 0 -3.332117 0.000000 4.026131 8 8 Ag 0 -3.332117 3.332117 4.026131 9 9 Ag 0 0.000000 -3.332117 4.026131 10 10 Ag 0 0.000000 0.000000 4.026131 11 11 Ag 0 0.000000 3.332117 4.026131 12 12 Ag 0 3.332117 -3.332117 4.026131 13 13 Ag 0 3.332117 0.000000 4.026131 14 14 Ag 0 3.332117 3.332117 4.026131 15 15 Ag 0 -4.831327 -4.831327 6.019858 16 16 Ag 0 -1.608921 -4.831327 6.019858 17 17 Ag 0 1.608921 -4.831327 6.019858 18 18 Ag 0 4.831327 -4.831327 6.019858 19 19 Ag 0 -4.831327 -1.608921 6.019858 20 20 Ag 0 -1.608921 -1.608921 6.019858 21 21 Ag 0 1.608921 -1.608921 6.019858 22 22 Ag 0 4.831327 -1.608921 6.019858 23 23 Ag 0 -4.831327 1.608921 6.019858 24 24 Ag 0 -1.608921 1.608921 6.019858 25 25 Ag 0 1.608921 1.608921 6.019858 26 26 Ag 0 4.831327 1.608921 6.019858 27 27 Ag 0 -4.831327 4.831327 6.019858 28 28 Ag 0 -1.608921 4.831327 6.019858 29 29 Ag 0 1.608921 4.831327 6.019858 30 30 Ag 0 4.831327 4.831327 6.019858 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.608921 -1.608921 2.090170 3 47 10471001 -1.608921 1.608921 2.090170 4 47 10471001 1.608921 -1.608921 2.090170 5 47 10471001 1.608921 1.608921 2.090170 6 47 10471001 -3.332117 -3.332117 4.026131 7 47 10471001 -3.332117 0.000000 4.026131 8 47 10471001 -3.332117 3.332117 4.026131 9 47 10471001 0.000000 -3.332117 4.026131 10 47 10471001 0.000000 0.000000 4.026131 11 47 10471001 0.000000 3.332117 4.026131 12 47 10471001 3.332117 -3.332117 4.026131 13 47 10471001 3.332117 0.000000 4.026131 14 47 10471001 3.332117 3.332117 4.026131 15 47 10471001 -4.831327 -4.831327 6.019858 16 47 10471001 -1.608921 -4.831327 6.019858 17 47 10471001 1.608921 -4.831327 6.019858 18 47 10471001 4.831327 -4.831327 6.019858 19 47 10471001 -4.831327 -1.608921 6.019858 20 47 10471001 -1.608921 -1.608921 6.019858 21 47 10471001 1.608921 -1.608921 6.019858 22 47 10471001 4.831327 -1.608921 6.019858 23 47 10471001 -4.831327 1.608921 6.019858 24 47 10471001 -1.608921 1.608921 6.019858 25 47 10471001 1.608921 1.608921 6.019858 26 47 10471001 4.831327 1.608921 6.019858 27 47 10471001 -4.831327 4.831327 6.019858 28 47 10471001 -1.608921 4.831327 6.019858 29 47 10471001 1.608921 4.831327 6.019858 30 47 10471001 4.831327 4.831327 6.019858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.089670 0.000000 3 Ag 3.089670 3.217842 0.000000 4 Ag 3.089670 3.217842 4.550716 0.000000 5 Ag 3.089670 4.550716 3.217842 3.217842 0.000000 6 Ag 6.198043 3.112355 5.579535 5.579535 7.250907 7 Ag 5.226159 3.050570 3.050570 5.545307 5.545307 8 Ag 6.198043 5.579535 3.112355 7.250907 5.579535 9 Ag 5.226159 3.050570 5.545307 3.050570 5.545307 10 Ag 4.026131 2.987507 2.987507 2.987507 2.987507 11 Ag 5.226159 5.545307 3.050570 5.545307 3.050570 12 Ag 6.198043 5.579535 7.250907 3.112355 5.579535 13 Ag 5.226159 5.545307 5.545307 3.050570 3.050570 14 Ag 6.198043 7.250907 5.579535 5.579535 3.112355 15 Ag 9.106159 6.017495 8.203849 8.203849 9.919478 16 Ag 7.884734 5.081963 7.544484 6.015052 8.202058 17 Ag 7.884734 6.015052 8.202058 5.081963 7.544484 18 Ag 9.106159 8.203849 9.919478 6.017495 8.203849 19 Ag 7.884734 5.081963 6.015052 7.544484 8.202058 20 Ag 6.435522 3.929688 5.079070 5.079070 6.012609 21 Ag 6.435522 5.079070 6.012609 3.929688 5.079070 22 Ag 7.884734 7.544484 8.202058 5.081963 6.015052 23 Ag 7.884734 6.015052 5.081963 8.202058 7.544484 24 Ag 6.435522 5.079070 3.929688 6.012609 5.079070 25 Ag 6.435522 6.012609 5.079070 5.079070 3.929688 26 Ag 7.884734 8.202058 7.544484 6.015052 5.081963 27 Ag 9.106159 8.203849 6.017495 9.919478 8.203849 28 Ag 7.884734 7.544484 5.081963 8.202058 6.015052 29 Ag 7.884734 8.202058 6.015052 7.544484 5.081963 30 Ag 9.106159 9.919478 8.203849 8.203849 6.017495 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.332117 0.000000 8 Ag 6.664234 3.332117 0.000000 9 Ag 3.332117 4.712325 7.450840 0.000000 10 Ag 4.712325 3.332117 4.712325 3.332117 0.000000 11 Ag 7.450840 4.712325 3.332117 6.664234 3.332117 12 Ag 6.664234 7.450840 9.424650 3.332117 4.712325 13 Ag 7.450840 6.664234 7.450840 4.712325 3.332117 14 Ag 9.424650 7.450840 6.664234 7.450840 4.712325 15 Ag 2.910362 5.437306 8.536064 5.437306 7.117471 16 Ag 3.031828 5.503278 8.578238 2.968367 5.468573 17 Ag 5.535019 7.192393 9.748365 2.968367 5.468573 18 Ag 8.536064 9.693219 11.715741 5.437306 7.117471 19 Ag 3.031828 2.968367 5.535019 5.503278 5.468573 20 Ag 3.148611 3.087552 5.599840 3.087552 3.025260 21 Ag 5.599840 5.565737 7.266544 3.087552 3.025260 22 Ag 8.578238 8.556015 9.748365 5.503278 5.468573 23 Ag 5.535019 2.968367 3.031828 7.192393 5.468573 24 Ag 5.599840 3.087552 3.148611 5.565737 3.025260 25 Ag 7.266544 5.565737 5.599840 5.565737 3.025260 26 Ag 9.748365 8.556015 8.578238 7.192393 5.468573 27 Ag 8.536064 5.437306 2.910362 9.693219 7.117471 28 Ag 8.578238 5.503278 3.031828 8.556015 5.468573 29 Ag 9.748365 7.192393 5.535019 8.556015 5.468573 30 Ag 11.715741 9.693219 8.536064 9.693219 7.117471 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.450840 0.000000 13 Ag 4.712325 3.332117 0.000000 14 Ag 3.332117 6.664234 3.332117 0.000000 15 Ag 9.693219 8.536064 9.693219 11.715741 0.000000 16 Ag 8.556015 5.535019 7.192393 9.748365 3.222406 17 Ag 8.556015 3.031828 5.503278 8.578238 6.440248 18 Ag 9.693219 2.910362 5.437306 8.536064 9.662654 19 Ag 7.192393 8.578238 8.556015 9.748365 3.222406 20 Ag 5.565737 5.599840 5.565737 7.266544 4.557171 21 Ag 5.565737 3.148611 3.087552 5.599840 7.201437 22 Ag 7.192393 3.031828 2.968367 5.535019 10.185813 23 Ag 5.503278 9.748365 8.556015 8.578238 6.440248 24 Ag 3.087552 7.266544 5.565737 5.599840 7.201437 25 Ag 3.087552 5.599840 3.087552 3.148611 9.107886 26 Ag 5.503278 5.535019 2.968367 3.031828 11.612221 27 Ag 5.437306 11.715741 9.693219 8.536064 9.662654 28 Ag 2.968367 9.748365 7.192393 5.535019 10.185813 29 Ag 2.968367 8.578238 5.503278 3.031828 11.612221 30 Ag 5.437306 8.536064 5.437306 2.910362 13.665057 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.217842 0.000000 18 Ag 6.440248 3.222406 0.000000 19 Ag 4.557171 7.201437 10.185813 0.000000 20 Ag 3.222406 4.553944 7.201437 3.222406 0.000000 21 Ag 4.553944 3.222406 4.557171 6.440248 3.217842 22 Ag 7.201437 4.557171 3.222406 9.662654 6.440248 23 Ag 7.201437 9.107886 11.612221 3.217842 4.553944 24 Ag 6.440248 7.199396 9.107886 4.553944 3.217842 25 Ag 7.199396 6.440248 7.201437 7.199396 4.550716 26 Ag 9.107886 7.201437 6.440248 10.184370 7.199396 27 Ag 10.185813 11.612221 13.665057 6.440248 7.201437 28 Ag 9.662654 10.184370 11.612221 7.201437 6.440248 29 Ag 10.184370 9.662654 10.185813 9.107886 7.199396 30 Ag 11.612221 10.185813 9.662654 11.612221 9.107886 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.222406 0.000000 23 Ag 7.199396 10.184370 0.000000 24 Ag 4.550716 7.199396 3.222406 0.000000 25 Ag 3.217842 4.553944 6.440248 3.217842 0.000000 26 Ag 4.553944 3.217842 9.662654 6.440248 3.222406 27 Ag 9.107886 11.612221 3.222406 4.557171 7.201437 28 Ag 7.199396 9.107886 4.557171 3.222406 4.553944 29 Ag 6.440248 7.201437 7.201437 4.553944 3.222406 30 Ag 7.201437 6.440248 10.185813 7.201437 4.557171 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.185813 0.000000 28 Ag 7.201437 3.222406 0.000000 29 Ag 4.557171 6.440248 3.217842 0.000000 30 Ag 3.222406 9.662654 6.440248 3.222406 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 65.1699 Ag2-Ag10-Ag4= 65.1699 Ag3-Ag10-Ag4= 99.2152 Ag2-Ag10-Ag5= 99.2152 Ag3-Ag10-Ag5= 65.1699 Ag4-Ag10-Ag5= 65.1699 Ag16-Ag9-Ag17= 65.6428 Ag19-Ag7-Ag23= 65.6428 Ag22-Ag13-Ag26= 65.6428 Ag28-Ag11-Ag29= 65.6428 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.697119 2 47 10471001 1.608921 1.608921 2.606950 3 47 10471001 -1.608921 1.608921 2.606950 4 47 10471001 1.608921 -1.608921 2.606950 5 47 10471001 -1.608921 -1.608921 2.606950 6 47 10471001 3.332117 3.332117 0.670988 7 47 10471001 0.000000 3.332117 0.670988 8 47 10471001 -3.332117 3.332117 0.670988 9 47 10471001 3.332117 0.000000 0.670988 10 47 10471001 0.000000 0.000000 0.670988 11 47 10471001 -3.332117 0.000000 0.670988 12 47 10471001 3.332117 -3.332117 0.670988 13 47 10471001 0.000000 -3.332117 0.670988 14 47 10471001 -3.332117 -3.332117 0.670988 15 47 10471001 4.831327 4.831327 -1.322738 16 47 10471001 4.831327 1.608921 -1.322738 17 47 10471001 4.831327 -1.608921 -1.322738 18 47 10471001 4.831327 -4.831327 -1.322738 19 47 10471001 1.608921 4.831327 -1.322738 20 47 10471001 1.608921 1.608921 -1.322738 21 47 10471001 1.608921 -1.608921 -1.322738 22 47 10471001 1.608921 -4.831327 -1.322738 23 47 10471001 -1.608921 4.831327 -1.322738 24 47 10471001 -1.608921 1.608921 -1.322738 25 47 10471001 -1.608921 -1.608921 -1.322738 26 47 10471001 -1.608921 -4.831327 -1.322738 27 47 10471001 -4.831327 4.831327 -1.322738 28 47 10471001 -4.831327 1.608921 -1.322738 29 47 10471001 -4.831327 -1.608921 -1.322738 30 47 10471001 -4.831327 -4.831327 -1.322738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129266 0.0129266 0.0083107 Leave Link 202 at Sun Jul 27 01:57:36 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15599.9690690085 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 01:57:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 01:59:13 2008, MaxMem= 1009254400 cpu: 150.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 01:59:24 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (A1) (E) (E) (?D) (?E) (?C) (?C) (?E) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?G) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?F) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?F) (?K) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?K) (?F) (?I) (?I) (?K) (?F) (?I) (?I) (?I) (?I) (?F) (?K) (?I) (?K) (?F) (?I) (?I) (?I) (?F) (?K) (?K) (?I) (?I) (?F) (?I) (?F) (?I) (?F) (?K) (?K) (?I) (?I) (?I) (?I) (?K) (?K) (?F) (?F) (?I) (?I) (?F) (?F) (?K) (?I) (?I) (?K) (?K) (?I) (?F) (?I) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?I) (?I) (?K) (?F) (?K) (?I) (?I) (?F) (?F) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?F) (?I) (?I) (?K) (?I) (?F) (?I) (?F) (?I) (?I) (?K) (?K) (?F) (?I) (?I) (?F) (?K) (?I) (?I) (?F) (?F) (?I) (?I) (?K) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?I) (?I) (?K) (?F) (?K) (?F) (?I) (?I) (?K) (?K) (?K) (E) (E) (A1) (?I) (?I) (B1) (?K) (?I) (?I) (?K) (?K) (B1) (A1) (?I) (?I) (A2) (A1) (B1) (?I) (?I) (B1) (?I) (?I) (A1) (?I) (?I) (B2) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29998.3998617170 Leave Link 401 at Sun Jul 27 02:00:25 2008, MaxMem= 1009254400 cpu: 99.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26554455991 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26554455991 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.126 Goal= None Shift= 0.000 GapD= 0.126 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.23D-04 MaxDP=1.98D-01 OVMax= 5.13D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 5.10D-04 CP: 1.00D+00 E= -4347.26595508797 Delta-E= -0.000410528060 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.26595508797 IErMin= 2 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.276D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.276D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.62D-05 MaxDP=3.30D-02 DE=-4.11D-04 OVMax= 3.70D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 9.11D-05 CP: 1.00D+00 9.41D-01 E= -4347.26599067221 Delta-E= -0.000035584239 Rises=F Damp=F DIIS: error= 8.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26599067221 IErMin= 3 ErrMin= 8.33D-05 ErrMax= 8.33D-05 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.341D+00 0.677D+00 Coeff: -0.182D-01 0.341D+00 0.677D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=4.43D-03 DE=-3.56D-05 OVMax= 1.28D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 9.59D-01 9.67D-01 E= -4347.26599952710 Delta-E= -0.000008854888 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.26599952710 IErMin= 4 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.174D+00 0.215D+00 0.958D+00 Coeff: 0.120D-02-0.174D+00 0.215D+00 0.958D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.53D-03 DE=-8.85D-06 OVMax= 1.46D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 9.55D-01 1.08D+00 1.11D+00 E= -4347.26600457418 Delta-E= -0.000005047084 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.26600457418 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 7.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.107D+00-0.681D-01 0.279D+00 0.893D+00 Coeff: 0.315D-02-0.107D+00-0.681D-01 0.279D+00 0.893D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=5.22D-04 DE=-5.05D-06 OVMax= 7.41D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 9.57D-01 1.08D+00 1.25D+00 1.31D+00 E= -4347.26600580787 Delta-E= -0.000001233693 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.26600580787 IErMin= 6 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.388D-01-0.562D-01-0.208D+00 0.465D-01 0.118D+01 Coeff: -0.152D-03 0.388D-01-0.562D-01-0.208D+00 0.465D-01 0.118D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.59D-03 DE=-1.23D-06 OVMax= 4.65D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 1.00D+00 9.61D-01 1.05D+00 1.29D+00 1.68D+00 CP: 1.39D+00 E= -4347.26600621585 Delta-E= -0.000000407977 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.26600621585 IErMin= 7 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03 0.394D-01-0.581D-02-0.125D+00-0.160D+00 0.307D+00 Coeff-Com: 0.945D+00 Coeff: -0.917D-03 0.394D-01-0.581D-02-0.125D+00-0.160D+00 0.307D+00 Coeff: 0.945D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.68D-04 DE=-4.08D-07 OVMax= 2.79D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 8.42D-07 CP: 1.00D+00 9.61D-01 1.04D+00 1.28D+00 1.80D+00 CP: 1.65D+00 1.63D+00 E= -4347.26600631298 Delta-E= -0.000000097123 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.26600631298 IErMin= 8 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 8.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03-0.355D-02 0.142D-01 0.329D-01-0.429D-01-0.241D+00 Coeff-Com: 0.168D+00 0.107D+01 Coeff: -0.136D-03-0.355D-02 0.142D-01 0.329D-01-0.429D-01-0.241D+00 Coeff: 0.168D+00 0.107D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.51D-04 DE=-9.71D-08 OVMax= 2.80D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 9.61D-01 1.04D+00 1.28D+00 1.84D+00 CP: 1.68D+00 2.24D+00 1.62D+00 E= -4347.26600636576 Delta-E= -0.000000052780 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.26600636576 IErMin= 9 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-03-0.186D-01 0.805D-02 0.631D-01 0.586D-01-0.210D+00 Coeff-Com: -0.391D+00 0.479D+00 0.101D+01 Coeff: 0.359D-03-0.186D-01 0.805D-02 0.631D-01 0.586D-01-0.210D+00 Coeff: -0.391D+00 0.479D+00 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.79D-04 DE=-5.28D-08 OVMax= 2.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 9.61D-01 1.05D+00 1.27D+00 1.86D+00 CP: 1.73D+00 2.68D+00 2.43D+00 1.59D+00 E= -4347.26600639181 Delta-E= -0.000000026059 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.26600639181 IErMin=10 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-04 0.663D-02-0.608D-02-0.347D-01 0.165D-02 0.164D+00 Coeff-Com: 0.355D-01-0.534D+00-0.405D+00 0.177D+01 Coeff: -0.451D-04 0.663D-02-0.608D-02-0.347D-01 0.165D-02 0.164D+00 Coeff: 0.355D-01-0.534D+00-0.405D+00 0.177D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.09D-04 DE=-2.61D-08 OVMax= 2.94D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 9.60D-01 1.05D+00 1.27D+00 1.87D+00 CP: 1.73D+00 3.00D+00 3.00D+00 2.73D+00 2.27D+00 E= -4347.26600640906 Delta-E= -0.000000017244 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.26600640906 IErMin=11 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 5.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.866D-02-0.365D-02-0.285D-01-0.286D-01 0.790D-01 Coeff-Com: 0.188D+00-0.152D+00-0.597D+00 0.234D-01 0.151D+01 Coeff: -0.172D-03 0.866D-02-0.365D-02-0.285D-01-0.286D-01 0.790D-01 Coeff: 0.188D+00-0.152D+00-0.597D+00 0.234D-01 0.151D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.70D-04 DE=-1.72D-08 OVMax= 2.41D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 9.59D-01 1.05D+00 1.27D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -4347.26600641405 Delta-E= -0.000000004995 Rises=F Damp=F DIIS: error= 4.52D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.26600641405 IErMin=12 ErrMin= 4.52D-07 ErrMax= 4.52D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.183D-02 0.177D-02 0.950D-02-0.644D-03-0.445D-01 Coeff-Com: -0.153D-01 0.163D+00 0.855D-01-0.501D+00 0.854D-01 0.122D+01 Coeff: 0.139D-04-0.183D-02 0.177D-02 0.950D-02-0.644D-03-0.445D-01 Coeff: -0.153D-01 0.163D+00 0.855D-01-0.501D+00 0.854D-01 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=6.89D-05 DE=-4.99D-09 OVMax= 8.93D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 9.59D-01 1.05D+00 1.27D+00 1.88D+00 CP: 1.74D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.47D+00 E= -4347.26600641393 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.26600641405 IErMin=13 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-04-0.225D-02 0.139D-02 0.760D-02 0.678D-02-0.250D-01 Coeff-Com: -0.434D-01 0.638D-01 0.154D+00-0.119D+00-0.336D+00 0.310D+00 Coeff-Com: 0.981D+00 Coeff: 0.397D-04-0.225D-02 0.139D-02 0.760D-02 0.678D-02-0.250D-01 Coeff: -0.434D-01 0.638D-01 0.154D+00-0.119D+00-0.336D+00 0.310D+00 Coeff: 0.981D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.01D-05 DE= 1.27D-10 OVMax= 2.59D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.74D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.63D+00 1.34D+00 E= -4347.26600641434 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.26600641434 IErMin=14 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-05 0.420D-03-0.411D-03-0.234D-02 0.741D-03 0.940D-02 Coeff-Com: 0.492D-02-0.392D-01-0.229D-01 0.129D+00-0.262D-01-0.271D+00 Coeff-Com: -0.657D-01 0.128D+01 Coeff: -0.334D-05 0.420D-03-0.411D-03-0.234D-02 0.741D-03 0.940D-02 Coeff: 0.492D-02-0.392D-01-0.229D-01 0.129D+00-0.262D-01-0.271D+00 Coeff: -0.657D-01 0.128D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=1.21D-05 DE=-4.15D-10 OVMax= 6.24D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.66D+00 1.41D+00 1.58D+00 E= -4347.26600640915 Delta-E= 0.000000005188 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.26600641434 IErMin=15 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 5.84D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-05 0.557D-03-0.419D-03-0.198D-02-0.132D-02 0.682D-02 Coeff-Com: 0.104D-01-0.208D-01-0.387D-01 0.484D-01 0.739D-01-0.120D+00 Coeff-Com: -0.248D+00 0.258D+00 0.103D+01 Coeff: -0.904D-05 0.557D-03-0.419D-03-0.198D-02-0.132D-02 0.682D-02 Coeff: 0.104D-01-0.208D-01-0.387D-01 0.484D-01 0.739D-01-0.120D+00 Coeff: -0.248D+00 0.258D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=1.60D-06 DE= 5.19D-09 OVMax= 3.06D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 8.53D-09 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.67D+00 1.44D+00 1.87D+00 1.41D+00 E= -4347.26600639977 Delta-E= 0.000000009379 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.26600641434 IErMin=16 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 5.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-06-0.351D-04 0.695D-04 0.321D-03-0.347D-03-0.149D-02 Coeff-Com: -0.180D-05 0.725D-02 0.221D-02-0.296D-01 0.170D-01 0.601D-01 Coeff-Com: -0.112D-01-0.285D+00 0.680D-02 0.123D+01 Coeff: -0.420D-06-0.351D-04 0.695D-04 0.321D-03-0.347D-03-0.149D-02 Coeff: -0.180D-05 0.725D-02 0.221D-02-0.296D-01 0.170D-01 0.601D-01 Coeff: -0.112D-01-0.285D+00 0.680D-02 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.74D-07 DE= 9.38D-09 OVMax= 1.97D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.67D+00 1.44D+00 1.98D+00 1.63D+00 CP: 1.76D+00 E= -4347.26600636570 Delta-E= 0.000000034073 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4347.26600641434 IErMin=17 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.104D-03 0.734D-04 0.348D-03 0.292D-03-0.124D-02 Coeff-Com: -0.184D-02 0.345D-02 0.636D-02-0.607D-02-0.147D-01 0.183D-01 Coeff-Com: 0.356D-01-0.191D-01-0.171D+00-0.116D+00 0.127D+01 Coeff: 0.171D-05-0.104D-03 0.734D-04 0.348D-03 0.292D-03-0.124D-02 Coeff: -0.184D-02 0.345D-02 0.636D-02-0.607D-02-0.147D-01 0.183D-01 Coeff: 0.356D-01-0.191D-01-0.171D+00-0.116D+00 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=3.48D-07 DE= 3.41D-08 OVMax= 8.23D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.30D-09 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.67D+00 1.44D+00 2.03D+00 1.70D+00 CP: 2.03D+00 1.58D+00 E= -4347.26600632654 Delta-E= 0.000000039163 Rises=F Damp=F DIIS: error= 4.73D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -4347.26600641434 IErMin=18 ErrMin= 4.73D-09 ErrMax= 4.73D-09 EMaxC= 1.00D-01 BMatC= 5.12D-15 BMatP= 1.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.30D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.73D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.32D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.133D-04 0.339D-04 0.666D-04-0.693D-04-0.391D-03 0.548D-04 Coeff-Com: 0.243D-02-0.284D-02-0.387D-02 0.479D-02 0.274D-01-0.312D-01 Coeff-Com: -0.134D+00 0.212D+00 0.925D+00 Coeff: -0.133D-04 0.339D-04 0.666D-04-0.693D-04-0.391D-03 0.548D-04 Coeff: 0.243D-02-0.284D-02-0.387D-02 0.479D-02 0.274D-01-0.312D-01 Coeff: -0.134D+00 0.212D+00 0.925D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=2.85D-07 DE= 3.92D-08 OVMax= 2.08D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 9.59D-01 1.05D+00 1.26D+00 1.88D+00 CP: 1.73D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.67D+00 1.44D+00 2.04D+00 1.72D+00 CP: 2.08D+00 1.90D+00 1.49D+00 E= -4347.26600633064 Delta-E= -0.000000004100 Rises=F Damp=F DIIS: error= 2.92D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.26600641434 IErMin=16 ErrMin= 2.92D-09 ErrMax= 2.92D-09 EMaxC= 1.00D-01 BMatC= 2.15D-15 BMatP= 5.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.06D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.592D-05-0.162D-04 0.138D-04 0.156D-03-0.295D-03-0.516D-03 Coeff-Com: 0.108D-02 0.996D-03-0.225D-02-0.692D-02 0.532D-02 0.494D-01 Coeff-Com: -0.858D-01-0.805D+00 0.184D+01 Coeff: -0.592D-05-0.162D-04 0.138D-04 0.156D-03-0.295D-03-0.516D-03 Coeff: 0.108D-02 0.996D-03-0.225D-02-0.692D-02 0.532D-02 0.494D-01 Coeff: -0.858D-01-0.805D+00 0.184D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.57D-09 MaxDP=4.03D-07 DE=-4.10D-09 OVMax= 1.96D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26600633 A.U. after 19 cycles Convg = 0.8569D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635110222130D+03 PE=-4.062935247918D+04 EE= 1.904700718171D+04 Leave Link 502 at Sun Jul 27 03:33:57 2008, MaxMem= 1009254400 cpu: 11144.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26965 LenP2D= 94266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 03:36:03 2008, MaxMem= 1009254400 cpu: 228.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 03:36:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 03:56:02 2008, MaxMem= 1009254400 cpu: 2342.6 (Enter /share/apps//g03/l716.exe) Dipole = 4.17799129D-12-1.81898940D-12-1.00427308D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.001104778 2 47 -0.002027220 -0.005983342 -0.004181500 3 47 -0.002027220 0.005983342 -0.004181500 4 47 0.002027220 -0.005983342 -0.004181500 5 47 0.002027220 0.005983342 -0.004181500 6 47 0.003816992 0.003646716 -0.004314541 7 47 0.000714545 0.000000000 0.001319007 8 47 0.003816992 -0.003646716 -0.004314541 9 47 0.000000000 -0.000508531 0.000132424 10 47 0.000000000 0.000000000 0.007699032 11 47 0.000000000 0.000508531 0.000132424 12 47 -0.003816992 0.003646716 -0.004314541 13 47 -0.000714545 0.000000000 0.001319007 14 47 -0.003816992 -0.003646716 -0.004314541 15 47 0.001726039 -0.000907752 0.001144356 16 47 0.004257671 -0.002596274 0.000926042 17 47 -0.004257671 -0.002596274 0.000926042 18 47 -0.001726039 -0.000907752 0.001144356 19 47 0.001471120 0.002902799 0.002290575 20 47 0.005191488 0.000178929 0.001760789 21 47 -0.005191488 0.000178929 0.001760789 22 47 -0.001471120 0.002902799 0.002290575 23 47 0.001471120 -0.002902799 0.002290575 24 47 0.005191488 -0.000178929 0.001760789 25 47 -0.005191488 -0.000178929 0.001760789 26 47 -0.001471120 -0.002902799 0.002290575 27 47 0.001726039 0.000907752 0.001144356 28 47 0.004257671 0.002596274 0.000926042 29 47 -0.004257671 0.002596274 0.000926042 30 47 -0.001726039 0.000907752 0.001144356 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699032 RMS 0.002959168 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.001105( 61) 2 Ag -0.002027( 2) -0.005983( 32) -0.004182( 62) 3 Ag -0.002027( 3) 0.005983( 33) -0.004182( 63) 4 Ag 0.002027( 4) -0.005983( 34) -0.004182( 64) 5 Ag 0.002027( 5) 0.005983( 35) -0.004182( 65) 6 Ag 0.003817( 6) 0.003647( 36) -0.004315( 66) 7 Ag 0.000715( 7) 0.000000( 37) 0.001319( 67) 8 Ag 0.003817( 8) -0.003647( 38) -0.004315( 68) 9 Ag 0.000000( 9) -0.000509( 39) 0.000132( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007699( 70) 11 Ag 0.000000( 11) 0.000509( 41) 0.000132( 71) 12 Ag -0.003817( 12) 0.003647( 42) -0.004315( 72) 13 Ag -0.000715( 13) 0.000000( 43) 0.001319( 73) 14 Ag -0.003817( 14) -0.003647( 44) -0.004315( 74) 15 Ag 0.001726( 15) -0.000908( 45) 0.001144( 75) 16 Ag 0.004258( 16) -0.002596( 46) 0.000926( 76) 17 Ag -0.004258( 17) -0.002596( 47) 0.000926( 77) 18 Ag -0.001726( 18) -0.000908( 48) 0.001144( 78) 19 Ag 0.001471( 19) 0.002903( 49) 0.002291( 79) 20 Ag 0.005191( 20) 0.000179( 50) 0.001761( 80) 21 Ag -0.005191( 21) 0.000179( 51) 0.001761( 81) 22 Ag -0.001471( 22) 0.002903( 52) 0.002291( 82) 23 Ag 0.001471( 23) -0.002903( 53) 0.002291( 83) 24 Ag 0.005191( 24) -0.000179( 54) 0.001761( 84) 25 Ag -0.005191( 25) -0.000179( 55) 0.001761( 85) 26 Ag -0.001471( 26) -0.002903( 56) 0.002291( 86) 27 Ag 0.001726( 27) 0.000908( 57) 0.001144( 87) 28 Ag 0.004258( 28) 0.002596( 58) 0.000926( 88) 29 Ag -0.004258( 29) 0.002596( 59) 0.000926( 89) 30 Ag -0.001726( 30) 0.000908( 60) 0.001144( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007699032 RMS 0.002959168 Leave Link 716 at Sun Jul 27 03:56:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 2 Trust test=-1.43D+00 RLast= 1.03D-01 DXMaxT set to 7.50D-02 The second derivative matrix: a x b y d a 7.95207 x -0.25391 1.53660 b -2.87563 -0.02085 3.67598 y -0.02254 -1.95235 0.07554 5.04990 d -0.64718 -0.11661 -1.54379 -0.01306 1.96497 c 0.21379 0.70096 0.11986 -3.11479 0.17570 c c 2.28174 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 3.04042 -0.01808 0.00000 -0.02987 -0.02987 3.01055 x 3.94985 -0.01673 0.00000 -0.02763 -0.02763 3.92222 b 6.29679 -0.03027 0.00000 -0.05000 -0.05000 6.24679 y 7.60829 -0.00666 0.00000 -0.01100 -0.01100 7.59729 d 9.12989 0.00123 0.00000 0.00203 0.00203 9.13191 c 11.37588 0.02449 0.00000 0.04045 0.04045 11.41633 Item Value Threshold Converged? Maximum Force 0.030267 0.000450 NO RMS Force 0.019010 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.031403 0.001200 NO Predicted change in Energy=-3.201321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 03:56:26 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.593115 -1.593115 2.075548 3 3 Ag 0 -1.593115 1.593115 2.075548 4 4 Ag 0 1.593115 -1.593115 2.075548 5 5 Ag 0 1.593115 1.593115 2.075548 6 6 Ag 0 -3.305658 -3.305658 4.020312 7 7 Ag 0 -3.305658 0.000000 4.020312 8 8 Ag 0 -3.305658 3.305658 4.020312 9 9 Ag 0 0.000000 -3.305658 4.020312 10 10 Ag 0 0.000000 0.000000 4.020312 11 11 Ag 0 0.000000 3.305658 4.020312 12 12 Ag 0 3.305658 -3.305658 4.020312 13 13 Ag 0 3.305658 0.000000 4.020312 14 14 Ag 0 3.305658 3.305658 4.020312 15 15 Ag 0 -4.832400 -4.832400 6.041264 16 16 Ag 0 -1.593115 -4.832400 6.041264 17 17 Ag 0 1.593115 -4.832400 6.041264 18 18 Ag 0 4.832400 -4.832400 6.041264 19 19 Ag 0 -4.832400 -1.593115 6.041264 20 20 Ag 0 -1.593115 -1.593115 6.041264 21 21 Ag 0 1.593115 -1.593115 6.041264 22 22 Ag 0 4.832400 -1.593115 6.041264 23 23 Ag 0 -4.832400 1.593115 6.041264 24 24 Ag 0 -1.593115 1.593115 6.041264 25 25 Ag 0 1.593115 1.593115 6.041264 26 26 Ag 0 4.832400 1.593115 6.041264 27 27 Ag 0 -4.832400 4.832400 6.041264 28 28 Ag 0 -1.593115 4.832400 6.041264 29 29 Ag 0 1.593115 4.832400 6.041264 30 30 Ag 0 4.832400 4.832400 6.041264 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.593115 -1.593115 2.075548 3 47 10471001 -1.593115 1.593115 2.075548 4 47 10471001 1.593115 -1.593115 2.075548 5 47 10471001 1.593115 1.593115 2.075548 6 47 10471001 -3.305658 -3.305658 4.020312 7 47 10471001 -3.305658 0.000000 4.020312 8 47 10471001 -3.305658 3.305658 4.020312 9 47 10471001 0.000000 -3.305658 4.020312 10 47 10471001 0.000000 0.000000 4.020312 11 47 10471001 0.000000 3.305658 4.020312 12 47 10471001 3.305658 -3.305658 4.020312 13 47 10471001 3.305658 0.000000 4.020312 14 47 10471001 3.305658 3.305658 4.020312 15 47 10471001 -4.832400 -4.832400 6.041264 16 47 10471001 -1.593115 -4.832400 6.041264 17 47 10471001 1.593115 -4.832400 6.041264 18 47 10471001 4.832400 -4.832400 6.041264 19 47 10471001 -4.832400 -1.593115 6.041264 20 47 10471001 -1.593115 -1.593115 6.041264 21 47 10471001 1.593115 -1.593115 6.041264 22 47 10471001 4.832400 -1.593115 6.041264 23 47 10471001 -4.832400 1.593115 6.041264 24 47 10471001 -1.593115 1.593115 6.041264 25 47 10471001 1.593115 1.593115 6.041264 26 47 10471001 4.832400 1.593115 6.041264 27 47 10471001 -4.832400 4.832400 6.041264 28 47 10471001 -1.593115 4.832400 6.041264 29 47 10471001 1.593115 4.832400 6.041264 30 47 10471001 4.832400 4.832400 6.041264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.063320 0.000000 3 Ag 3.063320 3.186229 0.000000 4 Ag 3.063320 3.186229 4.506009 0.000000 5 Ag 3.063320 4.506009 3.186229 3.186229 0.000000 6 Ag 6.165846 3.106078 5.541921 5.541921 7.195697 7 Ag 5.204833 3.041862 3.041862 5.506187 5.506187 8 Ag 6.165846 5.541921 3.106078 7.195697 5.541921 9 Ag 5.204833 3.041862 5.506187 3.041862 5.506187 10 Ag 4.020312 2.976262 2.976262 2.976262 2.976262 11 Ag 5.204833 5.506187 3.041862 5.506187 3.041862 12 Ag 6.165846 5.541921 7.195697 3.106078 5.541921 13 Ag 5.204833 5.506187 5.506187 3.041862 3.041862 14 Ag 6.165846 7.195697 5.541921 5.541921 3.106078 15 Ag 9.121461 6.059112 8.216271 8.216271 9.914705 16 Ag 7.898543 5.120534 7.550771 6.030914 8.195499 17 Ag 7.898543 6.030914 8.195499 5.120534 7.550771 18 Ag 9.121461 8.216271 9.914705 6.059112 8.216271 19 Ag 7.898543 5.120534 6.030914 7.550771 8.195499 20 Ag 6.447705 3.965716 5.087136 5.087136 6.002584 21 Ag 6.447705 5.087136 6.002584 3.965716 5.087136 22 Ag 7.898543 7.550771 8.195499 5.120534 6.030914 23 Ag 7.898543 6.030914 5.120534 8.195499 7.550771 24 Ag 6.447705 5.087136 3.965716 6.002584 5.087136 25 Ag 6.447705 6.002584 5.087136 5.087136 3.965716 26 Ag 7.898543 8.195499 7.550771 6.030914 5.120534 27 Ag 9.121461 8.216271 6.059112 9.914705 8.216271 28 Ag 7.898543 7.550771 5.120534 8.195499 6.030914 29 Ag 7.898543 8.195499 6.030914 7.550771 5.120534 30 Ag 9.121461 9.914705 8.216271 8.216271 6.059112 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.305658 0.000000 8 Ag 6.611316 3.305658 0.000000 9 Ag 3.305658 4.674906 7.391676 0.000000 10 Ag 4.674906 3.305658 4.674906 3.305658 0.000000 11 Ag 7.391676 4.674906 3.305658 6.611316 3.305658 12 Ag 6.611316 7.391676 9.349813 3.305658 4.674906 13 Ag 7.391676 6.611316 7.391676 4.674906 3.305658 14 Ag 9.349813 7.391676 6.611316 7.391676 4.674906 15 Ag 2.957385 5.455940 8.523097 5.455940 7.126600 16 Ag 3.057449 5.510820 8.558332 2.992190 5.474884 17 Ag 5.514813 7.171772 9.711344 2.992190 5.474884 18 Ag 8.523097 9.678033 11.685043 5.455940 7.126600 19 Ag 3.057449 2.992190 5.514813 5.510820 5.474884 20 Ag 3.154339 3.091127 5.569113 3.091127 3.026594 21 Ag 5.569113 5.533555 7.216661 3.091127 3.026594 22 Ag 8.558332 8.535236 9.711344 5.510820 5.474884 23 Ag 5.514813 2.992190 3.057449 7.171772 5.474884 24 Ag 5.569113 3.091127 3.154339 5.533555 3.026594 25 Ag 7.216661 5.533555 5.569113 5.533555 3.026594 26 Ag 9.711344 8.535236 8.558332 7.171772 5.474884 27 Ag 8.523097 5.455940 2.957385 9.678033 7.126600 28 Ag 8.558332 5.510820 3.057449 8.535236 5.474884 29 Ag 9.711344 7.171772 5.514813 8.535236 5.474884 30 Ag 11.685043 9.678033 8.523097 9.678033 7.126600 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.391676 0.000000 13 Ag 4.674906 3.305658 0.000000 14 Ag 3.305658 6.611316 3.305658 0.000000 15 Ag 9.678033 8.523097 9.678033 11.685043 0.000000 16 Ag 8.535236 5.514813 7.171772 9.711344 3.239286 17 Ag 8.535236 3.057449 5.510820 8.558332 6.425515 18 Ag 9.678033 2.957385 5.455940 8.523097 9.664800 19 Ag 7.171772 8.558332 8.535236 9.711344 3.239286 20 Ag 5.533555 5.569113 5.533555 7.216661 4.581042 21 Ag 5.533555 3.154339 3.091127 5.569113 7.195847 22 Ag 7.171772 3.057449 2.992190 5.514813 10.193201 23 Ag 5.510820 9.711344 8.535236 8.558332 6.425515 24 Ag 3.091127 7.216661 5.533555 5.569113 7.195847 25 Ag 3.091127 5.569113 3.091127 3.154339 9.087050 26 Ag 5.510820 5.514813 2.992190 3.057449 11.605844 27 Ag 5.455940 11.685043 9.678033 8.523097 9.664800 28 Ag 2.992190 9.711344 7.171772 5.514813 10.193201 29 Ag 2.992190 8.558332 5.510820 3.057449 11.605844 30 Ag 5.455940 8.523097 5.455940 2.957385 13.668092 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.186229 0.000000 18 Ag 6.425515 3.239286 0.000000 19 Ag 4.581042 7.195847 10.193201 0.000000 20 Ag 3.239286 4.543680 7.195847 3.239286 0.000000 21 Ag 4.543680 3.239286 4.581042 6.425515 3.186229 22 Ag 7.195847 4.581042 3.239286 9.664800 6.425515 23 Ag 7.195847 9.087050 11.605844 3.186229 4.543680 24 Ag 6.425515 7.172119 9.087050 4.543680 3.186229 25 Ag 7.172119 6.425515 7.195847 7.172119 4.506009 26 Ag 9.087050 7.195847 6.425515 10.176464 7.172119 27 Ag 10.193201 11.605844 13.668092 6.425515 7.195847 28 Ag 9.664800 10.176464 11.605844 7.195847 6.425515 29 Ag 10.176464 9.664800 10.193201 9.087050 7.172119 30 Ag 11.605844 10.193201 9.664800 11.605844 9.087050 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.239286 0.000000 23 Ag 7.172119 10.176464 0.000000 24 Ag 4.506009 7.172119 3.239286 0.000000 25 Ag 3.186229 4.543680 6.425515 3.186229 0.000000 26 Ag 4.543680 3.186229 9.664800 6.425515 3.239286 27 Ag 9.087050 11.605844 3.239286 4.581042 7.195847 28 Ag 7.172119 9.087050 4.581042 3.239286 4.543680 29 Ag 6.425515 7.195847 7.195847 4.543680 3.239286 30 Ag 7.195847 6.425515 10.193201 7.195847 4.581042 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.193201 0.000000 28 Ag 7.195847 3.239286 0.000000 29 Ag 4.581042 6.425515 3.186229 0.000000 30 Ag 3.239286 9.664800 6.425515 3.239286 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 64.7249 Ag2-Ag10-Ag4= 64.7249 Ag3-Ag10-Ag4= 98.3993 Ag2-Ag10-Ag5= 98.3993 Ag3-Ag10-Ag5= 64.7249 Ag4-Ag10-Ag5= 64.7249 Ag16-Ag9-Ag17= 64.3388 Ag19-Ag7-Ag23= 64.3388 Ag22-Ag13-Ag26= 64.3388 Ag28-Ag11-Ag29= 64.3388 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.704841 2 47 10471001 1.593115 1.593115 2.629293 3 47 10471001 -1.593115 1.593115 2.629293 4 47 10471001 1.593115 -1.593115 2.629293 5 47 10471001 -1.593115 -1.593115 2.629293 6 47 10471001 3.305658 3.305658 0.684528 7 47 10471001 0.000000 3.305658 0.684528 8 47 10471001 -3.305658 3.305658 0.684528 9 47 10471001 3.305658 0.000000 0.684528 10 47 10471001 0.000000 0.000000 0.684528 11 47 10471001 -3.305658 0.000000 0.684528 12 47 10471001 3.305658 -3.305658 0.684528 13 47 10471001 0.000000 -3.305658 0.684528 14 47 10471001 -3.305658 -3.305658 0.684528 15 47 10471001 4.832400 4.832400 -1.336423 16 47 10471001 4.832400 1.593115 -1.336423 17 47 10471001 4.832400 -1.593115 -1.336423 18 47 10471001 4.832400 -4.832400 -1.336423 19 47 10471001 1.593115 4.832400 -1.336423 20 47 10471001 1.593115 1.593115 -1.336423 21 47 10471001 1.593115 -1.593115 -1.336423 22 47 10471001 1.593115 -4.832400 -1.336423 23 47 10471001 -1.593115 4.832400 -1.336423 24 47 10471001 -1.593115 1.593115 -1.336423 25 47 10471001 -1.593115 -1.593115 -1.336423 26 47 10471001 -1.593115 -4.832400 -1.336423 27 47 10471001 -4.832400 4.832400 -1.336423 28 47 10471001 -4.832400 1.593115 -1.336423 29 47 10471001 -4.832400 -1.593115 -1.336423 30 47 10471001 -4.832400 -4.832400 -1.336423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129368 0.0129368 0.0083570 Leave Link 202 at Sun Jul 27 03:56:37 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15613.1315599307 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 03:56:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94398. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 03:58:15 2008, MaxMem= 1009254400 cpu: 151.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 03:58:26 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (?A) (B2) (?A) (B2) (?B) (?A) (?B) (?A) (?A) (B2) (B2) (?A) (?A) (?B) (B2) (?A) (?A) (B1) (?A) (B2) (?A) (B2) (?B) (?A) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?E) (?C) (?D) (?D) (?E) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (A1) (E) (E) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?F) (?J) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?F) (?K) (?F) (?F) (?I) (?I) (?F) (?K) (?I) (?I) (?I) (?I) (?F) (?K) (?K) (?F) (?K) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?K) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?K) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?K) (?K) (?F) (?F) (?F) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?K) (?I) (?I) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?F) (?I) (?I) (?K) (?K) (?I) (?I) (?F) (?F) (?F) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?F) (?I) (?I) (?K) (?I) (?F) (?I) (?F) (?I) (?I) (?K) (?K) (?F) (?F) (?I) (?I) (?K) (?I) (?I) (?F) (?F) (?I) (?I) (?K) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?I) (?I) (?K) (?I) (?I) (?F) (?K) (?F) (?I) (?I) (?K) (?K) (?K) (E) (E) (A1) (?I) (?I) (B1) (?K) (?I) (?I) (?K) (?K) (B1) (A1) (?I) (?I) (A2) (A1) (B1) (?I) (?I) (B1) (?I) (?I) (A1) (?I) (?I) (B2) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29978.9847274993 Leave Link 401 at Sun Jul 27 03:59:27 2008, MaxMem= 1009254400 cpu: 98.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26791377521 DIIS: error= 3.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26791377521 IErMin= 1 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 GapD= 0.157 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.21D-04 MaxDP=3.54D-01 OVMax= 5.31D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 8.03D-04 CP: 1.01D+00 E= -4347.26872829458 Delta-E= -0.000814519364 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.26872829458 IErMin= 2 ErrMin= 2.45D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 1.46D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.101D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D-01 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=5.60D-02 DE=-8.15D-04 OVMax= 5.72D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.01D+00 8.82D-01 E= -4347.26877120366 Delta-E= -0.000042909087 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26877120366 IErMin= 3 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 2.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.169D-01 0.474D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D-01 0.473D+00 0.543D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=6.83D-03 DE=-4.29D-05 OVMax= 1.80D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.01D+00 8.99D-01 8.67D-01 E= -4347.26880633240 Delta-E= -0.000035128742 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.26880633240 IErMin= 4 ErrMin= 6.58D-05 ErrMax= 6.58D-05 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.106D+00 0.759D-01 0.103D+01 Coeff: 0.109D-03-0.106D+00 0.759D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.67D-03 DE=-3.51D-05 OVMax= 2.23D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.01D+00 8.96D-01 1.00D+00 1.20D+00 E= -4347.26881363418 Delta-E= -0.000007301773 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.26881363418 IErMin= 5 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.118D+00-0.854D-01 0.327D+00 0.874D+00 Coeff: 0.279D-02-0.118D+00-0.854D-01 0.327D+00 0.874D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.56D-06 MaxDP=7.65D-04 DE=-7.30D-06 OVMax= 1.25D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 5.01D-06 CP: 1.01D+00 8.94D-01 1.03D+00 1.36D+00 1.31D+00 E= -4347.26881567490 Delta-E= -0.000002040728 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.26881567490 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.460D-01-0.376D-02-0.249D+00-0.151D+00 0.136D+01 Coeff: -0.548D-03 0.460D-01-0.376D-02-0.249D+00-0.151D+00 0.136D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=2.54D-03 DE=-2.04D-06 OVMax= 1.06D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.01D+00 9.00D-01 1.02D+00 1.43D+00 1.70D+00 CP: 1.51D+00 E= -4347.26881644117 Delta-E= -0.000000766264 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.26881644117 IErMin= 7 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-03 0.361D-01 0.164D-01-0.130D+00-0.210D+00 0.368D+00 Coeff-Com: 0.919D+00 Coeff: -0.681D-03 0.361D-01 0.164D-01-0.130D+00-0.210D+00 0.368D+00 Coeff: 0.919D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=4.89D-04 DE=-7.66D-07 OVMax= 4.89D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.01D+00 9.01D-01 1.02D+00 1.43D+00 1.82D+00 CP: 1.78D+00 1.45D+00 E= -4347.26881663700 Delta-E= -0.000000195829 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.26881663700 IErMin= 8 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-05-0.669D-02 0.449D-02 0.538D-01-0.209D-02-0.364D+00 Coeff-Com: 0.238D+00 0.108D+01 Coeff: 0.669D-05-0.669D-02 0.449D-02 0.538D-01-0.209D-02-0.364D+00 Coeff: 0.238D+00 0.108D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=3.52D-04 DE=-1.96D-07 OVMax= 3.76D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.01D+00 9.02D-01 1.03D+00 1.44D+00 1.88D+00 CP: 1.86D+00 2.03D+00 1.46D+00 E= -4347.26881674211 Delta-E= -0.000000105116 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.26881674211 IErMin= 9 ErrMin= 3.14D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.192D-01-0.609D-02 0.805D-01 0.879D-01-0.304D+00 Coeff-Com: -0.313D+00 0.432D+00 0.104D+01 Coeff: 0.315D-03-0.192D-01-0.609D-02 0.805D-01 0.879D-01-0.304D+00 Coeff: -0.313D+00 0.432D+00 0.104D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.12D-04 DE=-1.05D-07 OVMax= 2.90D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.01D+00 9.02D-01 1.03D+00 1.44D+00 1.91D+00 CP: 1.93D+00 2.39D+00 2.17D+00 1.53D+00 E= -4347.26881678988 Delta-E= -0.000000047763 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.26881678988 IErMin=10 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-04 0.336D-02-0.357D-03-0.229D-01-0.626D-02 0.135D+00 Coeff-Com: -0.796D-01-0.300D+00-0.114D+00 0.138D+01 Coeff: -0.247D-04 0.336D-02-0.357D-03-0.229D-01-0.626D-02 0.135D+00 Coeff: -0.796D-01-0.300D+00-0.114D+00 0.138D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.68D-04 DE=-4.78D-08 OVMax= 2.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.01D+00 9.02D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.94D+00 2.57D+00 2.57D+00 2.18D+00 1.91D+00 E= -4347.26881681169 Delta-E= -0.000000021810 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.26881681169 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-04 0.520D-02 0.201D-02-0.210D-01-0.254D-01 0.765D-01 Coeff-Com: 0.754D-01-0.425D-01-0.305D+00-0.235D+00 0.147D+01 Coeff: -0.834D-04 0.520D-02 0.201D-02-0.210D-01-0.254D-01 0.765D-01 Coeff: 0.754D-01-0.425D-01-0.305D+00-0.235D+00 0.147D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=1.22D-04 DE=-2.18D-08 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.01D+00 9.02D-01 1.03D+00 1.44D+00 1.93D+00 CP: 1.94D+00 2.65D+00 2.82D+00 2.61D+00 2.62D+00 CP: 2.04D+00 E= -4347.26881681892 Delta-E= -0.000000007236 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.26881681892 IErMin=12 ErrMin= 7.95D-07 ErrMax= 7.95D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.218D-02-0.326D-03 0.124D-01 0.670D-02-0.630D-01 Coeff-Com: 0.558D-02 0.151D+00 0.579D-01-0.536D+00 0.301D-01 0.134D+01 Coeff: 0.250D-04-0.218D-02-0.326D-03 0.124D-01 0.670D-02-0.630D-01 Coeff: 0.558D-02 0.151D+00 0.579D-01-0.536D+00 0.301D-01 0.134D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=7.93D-05 DE=-7.24D-09 OVMax= 9.57D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 9.21D-08 CP: 1.01D+00 9.02D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.94D+00 2.70D+00 2.96D+00 2.83D+00 3.00D+00 CP: 2.81D+00 1.94D+00 E= -4347.26881681710 Delta-E= 0.000000001823 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.26881681892 IErMin=13 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-04-0.176D-02-0.590D-03 0.636D-02 0.967D-02-0.225D-01 Coeff-Com: -0.390D-01 0.217D-01 0.928D-01 0.129D+00-0.518D+00-0.106D+00 Coeff-Com: 0.143D+01 Coeff: 0.286D-04-0.176D-02-0.590D-03 0.636D-02 0.967D-02-0.225D-01 Coeff: -0.390D-01 0.217D-01 0.928D-01 0.129D+00-0.518D+00-0.106D+00 Coeff: 0.143D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=5.54D-05 DE= 1.82D-09 OVMax= 6.34D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.01D+00 9.01D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.94D+00 2.73D+00 3.00D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.69D+00 2.00D+00 E= -4347.26881680788 Delta-E= 0.000000009215 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.26881681892 IErMin=14 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-05 0.746D-03 0.847D-04-0.487D-02-0.153D-02 0.264D-01 Coeff-Com: -0.118D-01-0.561D-01-0.194D-01 0.239D+00-0.448D-01-0.636D+00 Coeff-Com: 0.201D+00 0.131D+01 Coeff: -0.715D-05 0.746D-03 0.847D-04-0.487D-02-0.153D-02 0.264D-01 Coeff: -0.118D-01-0.561D-01-0.194D-01 0.239D+00-0.448D-01-0.636D+00 Coeff: 0.201D+00 0.131D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.54D-05 DE= 9.22D-09 OVMax= 4.06D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.01D+00 9.01D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.93D+00 2.74D+00 3.00D+00 2.97D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.95D+00 1.80D+00 E= -4347.26881680034 Delta-E= 0.000000007549 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.26881681892 IErMin=15 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.694D-03 0.151D-03-0.273D-02-0.329D-02 0.114D-01 Coeff-Com: 0.104D-01-0.137D-01-0.350D-01-0.169D-01 0.187D+00-0.549D-01 Coeff-Com: -0.407D+00 0.108D+00 0.122D+01 Coeff: -0.111D-04 0.694D-03 0.151D-03-0.273D-02-0.329D-02 0.114D-01 Coeff: 0.104D-01-0.137D-01-0.350D-01-0.169D-01 0.187D+00-0.549D-01 Coeff: -0.407D+00 0.108D+00 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=8.37D-06 DE= 7.55D-09 OVMax= 1.51D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.01D+00 9.01D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.93D+00 2.74D+00 3.00D+00 2.99D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.08D+00 1.53D+00 E= -4347.26881679098 Delta-E= 0.000000009361 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.26881681892 IErMin=16 ErrMin= 4.64D-08 ErrMax= 4.64D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-06-0.111D-03-0.201D-04 0.732D-03 0.312D-03-0.446D-02 Coeff-Com: 0.151D-02 0.943D-02 0.363D-02-0.362D-01-0.312D-02 0.120D+00 Coeff-Com: -0.248D-01-0.297D+00 0.363D-01 0.119D+01 Coeff: 0.682D-06-0.111D-03-0.201D-04 0.732D-03 0.312D-03-0.446D-02 Coeff: 0.151D-02 0.943D-02 0.363D-02-0.362D-01-0.312D-02 0.120D+00 Coeff: -0.248D-01-0.297D+00 0.363D-01 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=1.86D-06 DE= 9.36D-09 OVMax= 5.16D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.01D+00 9.01D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.93D+00 2.74D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.18D+00 1.73D+00 CP: 1.37D+00 E= -4347.26881678892 Delta-E= 0.000000002055 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -4347.26881681892 IErMin=17 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05-0.135D-03-0.256D-04 0.594D-03 0.568D-03-0.261D-02 Coeff-Com: -0.145D-02 0.434D-02 0.619D-02-0.589D-02-0.282D-01 0.329D-01 Coeff-Com: 0.557D-01-0.768D-01-0.173D+00 0.218D+00 0.971D+00 Coeff: 0.195D-05-0.135D-03-0.256D-04 0.594D-03 0.568D-03-0.261D-02 Coeff: -0.145D-02 0.434D-02 0.619D-02-0.589D-02-0.282D-01 0.329D-01 Coeff: 0.557D-01-0.768D-01-0.173D+00 0.218D+00 0.971D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=9.11D-07 DE= 2.06D-09 OVMax= 1.10D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.49D-09 CP: 1.01D+00 9.01D-01 1.03D+00 1.44D+00 1.92D+00 CP: 1.93D+00 2.74D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.20D+00 1.79D+00 CP: 1.45D+00 1.23D+00 E= -4347.26881678975 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 5.52D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=12 EnMin= -4347.26881681892 IErMin=18 ErrMin= 5.52D-09 ErrMax= 5.52D-09 EMaxC= 1.00D-01 BMatC= 6.95D-15 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-06 0.260D-04 0.368D-05-0.147D-03-0.950D-04 0.862D-03 Coeff-Com: -0.194D-03-0.169D-02-0.861D-03 0.613D-02 0.112D-02-0.199D-01 Coeff-Com: 0.554D-02 0.426D-01-0.678D-02-0.161D+00-0.325D-01 0.117D+01 Coeff: -0.242D-06 0.260D-04 0.368D-05-0.147D-03-0.950D-04 0.862D-03 Coeff: -0.194D-03-0.169D-02-0.861D-03 0.613D-02 0.112D-02-0.199D-01 Coeff: 0.554D-02 0.426D-01-0.678D-02-0.161D+00-0.325D-01 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=2.54D-07 DE=-8.26D-10 OVMax= 2.89D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26881679 A.U. after 18 cycles Convg = 0.2725D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635108071848D+03 PE=-4.065557428587D+04 EE= 1.906006583730D+04 Leave Link 502 at Sun Jul 27 05:31:04 2008, MaxMem= 1009254400 cpu: 10749.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94398. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 05:33:22 2008, MaxMem= 1009254400 cpu: 248.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 05:33:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 05:53:09 2008, MaxMem= 1009254400 cpu: 2319.3 (Enter /share/apps//g03/l716.exe) Dipole = 1.08002496D-12 7.27595761D-12-9.06934054D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.002586275 2 47 -0.002700766 -0.006725113 -0.004420603 3 47 -0.002700766 0.006725113 -0.004420603 4 47 0.002700766 -0.006725113 -0.004420603 5 47 0.002700766 0.006725113 -0.004420603 6 47 0.002844122 0.002713324 -0.002473906 7 47 -0.000229346 0.000000000 0.002358168 8 47 0.002844122 -0.002713324 -0.002473906 9 47 0.000000000 -0.001306041 0.001369008 10 47 0.000000000 0.000000000 0.008785301 11 47 0.000000000 0.001306041 0.001369008 12 47 -0.002844122 0.002713324 -0.002473906 13 47 0.000229346 0.000000000 0.002358168 14 47 -0.002844122 -0.002713324 -0.002473906 15 47 0.002765794 0.000303444 0.000011087 16 47 0.003856194 -0.001961413 0.000130619 17 47 -0.003856194 -0.001961413 0.000130619 18 47 -0.002765794 0.000303444 0.000011087 19 47 0.002231095 0.002326427 0.001494359 20 47 0.004811771 -0.000389063 0.001845099 21 47 -0.004811771 -0.000389063 0.001845099 22 47 -0.002231095 0.002326427 0.001494359 23 47 0.002231095 -0.002326427 0.001494359 24 47 0.004811771 0.000389063 0.001845099 25 47 -0.004811771 0.000389063 0.001845099 26 47 -0.002231095 -0.002326427 0.001494359 27 47 0.002765794 -0.000303444 0.000011087 28 47 0.003856194 0.001961413 0.000130619 29 47 -0.003856194 0.001961413 0.000130619 30 47 -0.002765794 -0.000303444 0.000011087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008785301 RMS 0.002867496 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.002586( 61) 2 Ag -0.002701( 2) -0.006725( 32) -0.004421( 62) 3 Ag -0.002701( 3) 0.006725( 33) -0.004421( 63) 4 Ag 0.002701( 4) -0.006725( 34) -0.004421( 64) 5 Ag 0.002701( 5) 0.006725( 35) -0.004421( 65) 6 Ag 0.002844( 6) 0.002713( 36) -0.002474( 66) 7 Ag -0.000229( 7) 0.000000( 37) 0.002358( 67) 8 Ag 0.002844( 8) -0.002713( 38) -0.002474( 68) 9 Ag 0.000000( 9) -0.001306( 39) 0.001369( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.008785( 70) 11 Ag 0.000000( 11) 0.001306( 41) 0.001369( 71) 12 Ag -0.002844( 12) 0.002713( 42) -0.002474( 72) 13 Ag 0.000229( 13) 0.000000( 43) 0.002358( 73) 14 Ag -0.002844( 14) -0.002713( 44) -0.002474( 74) 15 Ag 0.002766( 15) 0.000303( 45) 0.000011( 75) 16 Ag 0.003856( 16) -0.001961( 46) 0.000131( 76) 17 Ag -0.003856( 17) -0.001961( 47) 0.000131( 77) 18 Ag -0.002766( 18) 0.000303( 48) 0.000011( 78) 19 Ag 0.002231( 19) 0.002326( 49) 0.001494( 79) 20 Ag 0.004812( 20) -0.000389( 50) 0.001845( 80) 21 Ag -0.004812( 21) -0.000389( 51) 0.001845( 81) 22 Ag -0.002231( 22) 0.002326( 52) 0.001494( 82) 23 Ag 0.002231( 23) -0.002326( 53) 0.001494( 83) 24 Ag 0.004812( 24) 0.000389( 54) 0.001845( 84) 25 Ag -0.004812( 25) 0.000389( 55) 0.001845( 85) 26 Ag -0.002231( 26) -0.002326( 56) 0.001494( 86) 27 Ag 0.002766( 27) -0.000303( 57) 0.000011( 87) 28 Ag 0.003856( 28) 0.001961( 58) 0.000131( 88) 29 Ag -0.003856( 29) 0.001961( 59) 0.000131( 89) 30 Ag -0.002766( 30) -0.000303( 60) 0.000011( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.008785301 RMS 0.002867496 Leave Link 716 at Sun Jul 27 05:53:21 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 2 5 The second derivative matrix: a x b y d a 7.59205 x -0.34282 1.96345 b -3.38374 -0.03948 2.98145 y -0.54309 -2.36656 -0.71655 4.45562 d -0.27103 0.39879 -0.92222 0.29321 1.94094 c 0.64796 0.90986 0.76340 -2.57107 -0.16091 c c 1.76744 Maximum step size ( 0.075) exceeded in linear search. -- Step size scaled by 0.930 Quartic linear search produced a step of 0.62758. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 3.01055 -0.00472 -0.01643 0.00000 -0.01643 2.99412 x 3.92222 -0.01768 -0.04836 0.00000 -0.04836 3.87386 b 6.24679 -0.01916 -0.02527 0.00000 -0.02527 6.22152 y 7.59729 0.00634 -0.04485 0.00000 -0.04485 7.55244 d 9.13191 -0.01336 0.01200 0.00000 0.01200 9.14392 c 11.41633 0.01392 -0.01494 0.00000 -0.01494 11.40140 Item Value Threshold Converged? Maximum Force 0.019159 0.000450 NO RMS Force 0.013629 0.000300 NO Maximum Displacement 0.048357 0.001800 NO RMS Displacement 0.030619 0.001200 NO Predicted change in Energy=-3.892093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 05:53:37 2008, MaxMem= 1009254400 cpu: 8.5 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.584423 -1.584423 2.049959 3 3 Ag 0 -1.584423 1.584423 2.049959 4 4 Ag 0 1.584423 -1.584423 2.049959 5 5 Ag 0 1.584423 1.584423 2.049959 6 6 Ag 0 -3.292286 -3.292286 3.996581 7 7 Ag 0 -3.292286 0.000000 3.996581 8 8 Ag 0 -3.292286 3.292286 3.996581 9 9 Ag 0 0.000000 -3.292286 3.996581 10 10 Ag 0 0.000000 0.000000 3.996581 11 11 Ag 0 0.000000 3.292286 3.996581 12 12 Ag 0 3.292286 -3.292286 3.996581 13 13 Ag 0 3.292286 0.000000 3.996581 14 14 Ag 0 3.292286 3.292286 3.996581 15 15 Ag 0 -4.838752 -4.838752 6.033360 16 16 Ag 0 -1.584423 -4.838752 6.033360 17 17 Ag 0 1.584423 -4.838752 6.033360 18 18 Ag 0 4.838752 -4.838752 6.033360 19 19 Ag 0 -4.838752 -1.584423 6.033360 20 20 Ag 0 -1.584423 -1.584423 6.033360 21 21 Ag 0 1.584423 -1.584423 6.033360 22 22 Ag 0 4.838752 -1.584423 6.033360 23 23 Ag 0 -4.838752 1.584423 6.033360 24 24 Ag 0 -1.584423 1.584423 6.033360 25 25 Ag 0 1.584423 1.584423 6.033360 26 26 Ag 0 4.838752 1.584423 6.033360 27 27 Ag 0 -4.838752 4.838752 6.033360 28 28 Ag 0 -1.584423 4.838752 6.033360 29 29 Ag 0 1.584423 4.838752 6.033360 30 30 Ag 0 4.838752 4.838752 6.033360 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.584423 -1.584423 2.049959 3 47 10471001 -1.584423 1.584423 2.049959 4 47 10471001 1.584423 -1.584423 2.049959 5 47 10471001 1.584423 1.584423 2.049959 6 47 10471001 -3.292286 -3.292286 3.996581 7 47 10471001 -3.292286 0.000000 3.996581 8 47 10471001 -3.292286 3.292286 3.996581 9 47 10471001 0.000000 -3.292286 3.996581 10 47 10471001 0.000000 0.000000 3.996581 11 47 10471001 0.000000 3.292286 3.996581 12 47 10471001 3.292286 -3.292286 3.996581 13 47 10471001 3.292286 0.000000 3.996581 14 47 10471001 3.292286 3.292286 3.996581 15 47 10471001 -4.838752 -4.838752 6.033360 16 47 10471001 -1.584423 -4.838752 6.033360 17 47 10471001 1.584423 -4.838752 6.033360 18 47 10471001 4.838752 -4.838752 6.033360 19 47 10471001 -4.838752 -1.584423 6.033360 20 47 10471001 -1.584423 -1.584423 6.033360 21 47 10471001 1.584423 -1.584423 6.033360 22 47 10471001 4.838752 -1.584423 6.033360 23 47 10471001 -4.838752 1.584423 6.033360 24 47 10471001 -1.584423 1.584423 6.033360 25 47 10471001 1.584423 1.584423 6.033360 26 47 10471001 4.838752 1.584423 6.033360 27 47 10471001 -4.838752 4.838752 6.033360 28 47 10471001 -1.584423 4.838752 6.033360 29 47 10471001 1.584423 4.838752 6.033360 30 47 10471001 4.838752 4.838752 6.033360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.036959 0.000000 3 Ag 3.036959 3.168845 0.000000 4 Ag 3.036959 3.168845 4.481424 0.000000 5 Ag 3.036959 4.481424 3.168845 3.168845 0.000000 6 Ag 6.136038 3.102086 5.521633 5.521633 7.166165 7 Ag 5.178012 3.035874 3.035874 5.484708 5.484708 8 Ag 6.136038 5.521633 3.102086 7.166165 5.521633 9 Ag 5.178012 3.035874 5.484708 3.035874 5.484708 10 Ag 3.996581 2.968186 2.968186 2.968186 2.968186 11 Ag 5.178012 5.484708 3.035874 5.484708 3.035874 12 Ag 6.136038 5.521633 7.166165 3.102086 5.521633 13 Ag 5.178012 5.484708 5.484708 3.035874 3.035874 14 Ag 6.136038 7.166165 5.521633 5.521633 3.102086 15 Ag 9.122964 6.086773 8.228932 8.228932 9.918761 16 Ag 7.894640 5.143748 7.558085 6.041500 8.195501 17 Ag 7.894640 6.041500 8.195501 5.143748 7.558085 18 Ag 9.122964 8.228932 9.918761 6.086773 8.228932 19 Ag 7.894640 5.143748 6.041500 7.558085 8.195501 20 Ag 6.436010 3.983401 5.090095 5.090095 5.995886 21 Ag 6.436010 5.090095 5.995886 3.983401 5.090095 22 Ag 7.894640 7.558085 8.195501 5.143748 6.041500 23 Ag 7.894640 6.041500 5.143748 8.195501 7.558085 24 Ag 6.436010 5.090095 3.983401 5.995886 5.090095 25 Ag 6.436010 5.995886 5.090095 5.090095 3.983401 26 Ag 7.894640 8.195501 7.558085 6.041500 5.143748 27 Ag 9.122964 8.228932 6.086773 9.918761 8.228932 28 Ag 7.894640 7.558085 5.143748 8.195501 6.041500 29 Ag 7.894640 8.195501 6.041500 7.558085 5.143748 30 Ag 9.122964 9.918761 8.228932 8.228932 6.086773 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.292286 0.000000 8 Ag 6.584572 3.292286 0.000000 9 Ag 3.292286 4.655996 7.361776 0.000000 10 Ag 4.655996 3.292286 4.655996 3.292286 0.000000 11 Ag 7.361776 4.655996 3.292286 6.584572 3.292286 12 Ag 6.584572 7.361776 9.311992 3.292286 4.655996 13 Ag 7.361776 6.584572 7.361776 4.655996 3.292286 14 Ag 9.311992 7.361776 6.584572 7.361776 4.655996 15 Ag 2.988575 5.472983 8.523720 5.472983 7.139713 16 Ag 3.075194 5.520759 8.554475 3.008391 5.483829 17 Ag 5.506570 7.165492 9.697656 3.008391 5.483829 18 Ag 8.523720 9.678624 11.678015 5.472983 7.139713 19 Ag 3.075194 3.008391 5.506570 5.520759 5.483829 20 Ag 3.159440 3.094456 5.554057 3.094456 3.028078 21 Ag 5.554057 5.517350 7.191178 3.094456 3.028078 22 Ag 8.554475 8.530688 9.697656 5.520759 5.483829 23 Ag 5.506570 3.008391 3.075194 7.165492 5.483829 24 Ag 5.554057 3.094456 3.159440 5.517350 3.028078 25 Ag 7.191178 5.517350 5.554057 5.517350 3.028078 26 Ag 9.697656 8.530688 8.554475 7.165492 5.483829 27 Ag 8.523720 5.472983 2.988575 9.678624 7.139713 28 Ag 8.554475 5.520759 3.075194 8.530688 5.483829 29 Ag 9.697656 7.165492 5.506570 8.530688 5.483829 30 Ag 11.678015 9.678624 8.523720 9.678624 7.139713 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.361776 0.000000 13 Ag 4.655996 3.292286 0.000000 14 Ag 3.292286 6.584572 3.292286 0.000000 15 Ag 9.678624 8.523720 9.678624 11.678015 0.000000 16 Ag 8.530688 5.506570 7.165492 9.697656 3.254329 17 Ag 8.530688 3.075194 5.520759 8.554475 6.423174 18 Ag 9.678624 2.988575 5.472983 8.523720 9.677504 19 Ag 7.165492 8.554475 8.530688 9.697656 3.254329 20 Ag 5.517350 5.554057 5.517350 7.191178 4.602317 21 Ag 5.517350 3.159440 3.094456 5.554057 7.200544 22 Ag 7.165492 3.075194 3.008391 5.506570 10.210031 23 Ag 5.520759 9.697656 8.530688 8.554475 6.423174 24 Ag 3.094456 7.191178 5.517350 5.554057 7.200544 25 Ag 3.094456 5.554057 3.094456 3.159440 9.083740 26 Ag 5.520759 5.506570 3.008391 3.075194 11.615130 27 Ag 5.472983 11.678015 9.678624 8.523720 9.677504 28 Ag 3.008391 9.697656 7.165492 5.506570 10.210031 29 Ag 3.008391 8.554475 5.520759 3.075194 11.615130 30 Ag 5.472983 8.523720 5.472983 2.988575 13.686057 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.168845 0.000000 18 Ag 6.423174 3.254329 0.000000 19 Ag 4.602317 7.200544 10.210031 0.000000 20 Ag 3.254329 4.542272 7.200544 3.254329 0.000000 21 Ag 4.542272 3.254329 4.602317 6.423174 3.168845 22 Ag 7.200544 4.602317 3.254329 9.677504 6.423174 23 Ag 7.200544 9.083740 11.615130 3.168845 4.542272 24 Ag 6.423174 7.162314 9.083740 4.542272 3.168845 25 Ag 7.162314 6.423174 7.200544 7.162314 4.481424 26 Ag 9.083740 7.200544 6.423174 10.183106 7.162314 27 Ag 10.210031 11.615130 13.686057 6.423174 7.200544 28 Ag 9.677504 10.183106 11.615130 7.200544 6.423174 29 Ag 10.183106 9.677504 10.210031 9.083740 7.162314 30 Ag 11.615130 10.210031 9.677504 11.615130 9.083740 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.254329 0.000000 23 Ag 7.162314 10.183106 0.000000 24 Ag 4.481424 7.162314 3.254329 0.000000 25 Ag 3.168845 4.542272 6.423174 3.168845 0.000000 26 Ag 4.542272 3.168845 9.677504 6.423174 3.254329 27 Ag 9.083740 11.615130 3.254329 4.602317 7.200544 28 Ag 7.162314 9.083740 4.602317 3.254329 4.542272 29 Ag 6.423174 7.200544 7.200544 4.542272 3.254329 30 Ag 7.200544 6.423174 10.210031 7.200544 4.602317 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.210031 0.000000 28 Ag 7.200544 3.254329 0.000000 29 Ag 4.602317 6.423174 3.168845 0.000000 30 Ag 3.254329 9.677504 6.423174 3.254329 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 64.5254 Ag2-Ag10-Ag4= 64.5254 Ag3-Ag10-Ag4= 98.0349 Ag2-Ag10-Ag5= 98.0349 Ag3-Ag10-Ag5= 64.5254 Ag4-Ag10-Ag5= 64.5254 Ag16-Ag9-Ag17= 63.5612 Ag19-Ag7-Ag23= 63.5612 Ag22-Ag13-Ag26= 63.5612 Ag28-Ag11-Ag29= 63.5612 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.690094 2 47 10471001 1.584423 1.584423 2.640135 3 47 10471001 -1.584423 1.584423 2.640135 4 47 10471001 1.584423 -1.584423 2.640135 5 47 10471001 -1.584423 -1.584423 2.640135 6 47 10471001 3.292286 3.292286 0.693513 7 47 10471001 0.000000 3.292286 0.693513 8 47 10471001 -3.292286 3.292286 0.693513 9 47 10471001 3.292286 0.000000 0.693513 10 47 10471001 0.000000 0.000000 0.693513 11 47 10471001 -3.292286 0.000000 0.693513 12 47 10471001 3.292286 -3.292286 0.693513 13 47 10471001 0.000000 -3.292286 0.693513 14 47 10471001 -3.292286 -3.292286 0.693513 15 47 10471001 4.838752 4.838752 -1.343266 16 47 10471001 4.838752 1.584423 -1.343266 17 47 10471001 4.838752 -1.584423 -1.343266 18 47 10471001 4.838752 -4.838752 -1.343266 19 47 10471001 1.584423 4.838752 -1.343266 20 47 10471001 1.584423 1.584423 -1.343266 21 47 10471001 1.584423 -1.584423 -1.343266 22 47 10471001 1.584423 -4.838752 -1.343266 23 47 10471001 -1.584423 4.838752 -1.343266 24 47 10471001 -1.584423 1.584423 -1.343266 25 47 10471001 -1.584423 -1.584423 -1.343266 26 47 10471001 -1.584423 -4.838752 -1.343266 27 47 10471001 -4.838752 4.838752 -1.343266 28 47 10471001 -4.838752 1.584423 -1.343266 29 47 10471001 -4.838752 -1.584423 -1.343266 30 47 10471001 -4.838752 -4.838752 -1.343266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129324 0.0129324 0.0083680 Leave Link 202 at Sun Jul 27 05:53:49 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15614.0966090556 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 05:54:02 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94466. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 05:55:30 2008, MaxMem= 1009254400 cpu: 153.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 05:55:42 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (?A) (B2) (B2) (?A) (?B) (?A) (B2) (?A) (?A) (?B) (B2) (?A) (?A) (?B) (B2) (?A) (?A) (?B) (?A) (B2) (?A) (B2) (?B) (?A) (A1) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?E) (?D) (A1) (E) (E) (?C) (?E) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?G) (?H) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?J) (?F) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?J) (?J) (E) (E) (A1) (?I) (?I) (B1) (?K) (?I) (?I) (?K) (?K) (B1) (A1) (E) (E) (A2) (B1) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29977.5524498413 Leave Link 401 at Sun Jul 27 05:56:41 2008, MaxMem= 1009254400 cpu: 96.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.26886467337 DIIS: error= 2.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.26886467337 IErMin= 1 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 7.01D-04 BMatP= 7.01D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.05D-04 MaxDP=2.61D-01 OVMax= 3.25D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 5.91D-04 CP: 1.01D+00 E= -4347.26918655484 Delta-E= -0.000321881467 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.26918655484 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 7.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.599D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D-02 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=4.12D-02 DE=-3.22D-04 OVMax= 3.92D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 8.33D-05 CP: 1.00D+00 8.79D-01 E= -4347.26920067838 Delta-E= -0.000014123540 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.26920067838 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.147D-01 0.476D+00 0.539D+00 Coeff-En: 0.000D+00 0.161D+00 0.839D+00 Coeff: -0.147D-01 0.475D+00 0.539D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=3.99D-03 DE=-1.41D-05 OVMax= 1.22D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 8.92D-01 8.55D-01 E= -4347.26921682191 Delta-E= -0.000016143531 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.26921682191 IErMin= 4 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 9.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-03-0.685D-01 0.939D-01 0.975D+00 Coeff: -0.643D-03-0.685D-01 0.939D-01 0.975D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.48D-03 DE=-1.61D-05 OVMax= 1.46D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.54D-06 CP: 1.00D+00 8.87D-01 9.89D-01 1.19D+00 E= -4347.26921945550 Delta-E= -0.000002633587 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.26921945550 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.115D+00-0.859D-01 0.291D+00 0.907D+00 Coeff: 0.247D-02-0.115D+00-0.859D-01 0.291D+00 0.907D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.09D-03 DE=-2.63D-06 OVMax= 9.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 8.84D-01 1.03D+00 1.36D+00 1.38D+00 E= -4347.26922031237 Delta-E= -0.000000856871 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.26922031237 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.416D-01-0.160D-02-0.229D+00-0.196D+00 0.139D+01 Coeff: -0.431D-03 0.416D-01-0.160D-02-0.229D+00-0.196D+00 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.67D-03 DE=-8.57D-07 OVMax= 7.72D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 8.89D-01 1.02D+00 1.43D+00 1.84D+00 CP: 1.58D+00 E= -4347.26922066036 Delta-E= -0.000000347991 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.26922066036 IErMin= 7 ErrMin= 8.62D-06 ErrMax= 8.62D-06 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-03 0.376D-01 0.214D-01-0.120D+00-0.272D+00 0.347D+00 Coeff-Com: 0.986D+00 Coeff: -0.649D-03 0.376D-01 0.214D-01-0.120D+00-0.272D+00 0.347D+00 Coeff: 0.986D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=4.54D-04 DE=-3.48D-07 OVMax= 4.17D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 9.29D-07 CP: 1.00D+00 8.91D-01 1.02D+00 1.44D+00 2.00D+00 CP: 1.93D+00 1.45D+00 E= -4347.26922075439 Delta-E= -0.000000094034 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.26922075439 IErMin= 8 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04-0.272D-02 0.577D-02 0.404D-01-0.168D-01-0.336D+00 Coeff-Com: 0.297D+00 0.101D+01 Coeff: -0.497D-04-0.272D-02 0.577D-02 0.404D-01-0.168D-01-0.336D+00 Coeff: 0.297D+00 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.59D-04 DE=-9.40D-08 OVMax= 2.31D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 5.93D-07 CP: 1.00D+00 8.92D-01 1.02D+00 1.45D+00 2.06D+00 CP: 2.06D+00 1.97D+00 1.30D+00 E= -4347.26922079649 Delta-E= -0.000000042091 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.26922079649 IErMin= 9 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.187D-01-0.736D-02 0.750D-01 0.109D+00-0.313D+00 Coeff-Com: -0.275D+00 0.412D+00 0.102D+01 Coeff: 0.276D-03-0.187D-01-0.736D-02 0.750D-01 0.109D+00-0.313D+00 Coeff: -0.275D+00 0.412D+00 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=8.87D-05 DE=-4.21D-08 OVMax= 1.62D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 8.92D-01 1.02D+00 1.46D+00 2.11D+00 CP: 2.14D+00 2.27D+00 1.84D+00 1.40D+00 E= -4347.26922080936 Delta-E= -0.000000012871 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.26922080936 IErMin=10 ErrMin= 8.78D-07 ErrMax= 8.78D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 8.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-05 0.440D-03-0.952D-03-0.825D-02 0.397D-02 0.664D-01 Coeff-Com: -0.761D-01-0.188D+00 0.886D-02 0.119D+01 Coeff: 0.907D-05 0.440D-03-0.952D-03-0.825D-02 0.397D-02 0.664D-01 Coeff: -0.761D-01-0.188D+00 0.886D-02 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=4.79D-05 DE=-1.29D-08 OVMax= 5.64D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.12D+00 CP: 2.16D+00 2.36D+00 2.01D+00 1.78D+00 1.59D+00 E= -4347.26922081648 Delta-E= -0.000000007120 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.26922081648 IErMin=11 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04 0.396D-02 0.171D-02-0.161D-01-0.235D-01 0.714D-01 Coeff-Com: 0.435D-01-0.712D-01-0.204D+00-0.156D-01 0.121D+01 Coeff: -0.555D-04 0.396D-02 0.171D-02-0.161D-01-0.235D-01 0.714D-01 Coeff: 0.435D-01-0.712D-01-0.204D+00-0.156D-01 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=2.72D-05 DE=-7.12D-09 OVMax= 2.66D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.12D+00 CP: 2.16D+00 2.37D+00 2.07D+00 1.95D+00 1.93D+00 CP: 1.76D+00 E= -4347.26922082246 Delta-E= -0.000000005984 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.26922082246 IErMin=12 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-05-0.573D-03-0.126D-04 0.400D-02 0.168D-02-0.242D-01 Coeff-Com: 0.903D-02 0.685D-01 0.114D-01-0.329D+00-0.141D-01 0.127D+01 Coeff: 0.442D-05-0.573D-03-0.126D-04 0.400D-02 0.168D-02-0.242D-01 Coeff: 0.903D-02 0.685D-01 0.114D-01-0.329D+00-0.141D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.18D-05 DE=-5.98D-09 OVMax= 2.17D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.12D+00 CP: 2.16D+00 2.38D+00 2.10D+00 2.04D+00 2.08D+00 CP: 2.32D+00 1.85D+00 E= -4347.26922082287 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.26922082287 IErMin=13 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.131D-02-0.517D-03 0.526D-02 0.800D-02-0.246D-01 Coeff-Com: -0.178D-01 0.368D-01 0.556D-01-0.146D-01-0.363D+00 0.895D-01 Coeff-Com: 0.123D+01 Coeff: 0.181D-04-0.131D-02-0.517D-03 0.526D-02 0.800D-02-0.246D-01 Coeff: -0.178D-01 0.368D-01 0.556D-01-0.146D-01-0.363D+00 0.895D-01 Coeff: 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.92D-08 MaxDP=1.29D-05 DE=-4.07D-10 OVMax= 1.68D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.12D+00 CP: 2.15D+00 2.39D+00 2.12D+00 2.07D+00 2.17D+00 CP: 2.65D+00 2.53D+00 1.81D+00 E= -4347.26922081558 Delta-E= 0.000000007283 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.26922082287 IErMin=14 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.329D-03 0.393D-04-0.234D-02-0.108D-02 0.143D-01 Coeff-Com: -0.792D-02-0.282D-01-0.137D-01 0.160D+00 0.516D-01-0.668D+00 Coeff-Com: -0.584D-01 0.155D+01 Coeff: -0.226D-05 0.329D-03 0.393D-04-0.234D-02-0.108D-02 0.143D-01 Coeff: -0.792D-02-0.282D-01-0.137D-01 0.160D+00 0.516D-01-0.668D+00 Coeff: -0.584D-01 0.155D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=1.50D-05 DE= 7.28D-09 OVMax= 1.68D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.11D+00 CP: 2.15D+00 2.39D+00 2.15D+00 2.09D+00 2.25D+00 CP: 2.93D+00 3.00D+00 2.93D+00 2.10D+00 E= -4347.26922081746 Delta-E= -0.000000001874 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4347.26922082287 IErMin=15 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 6.04D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-05 0.530D-03 0.176D-03-0.213D-02-0.315D-02 0.108D-01 Coeff-Com: 0.557D-02-0.135D-01-0.254D-01 0.164D-02 0.175D+00-0.836D-01 Coeff-Com: -0.457D+00 0.583D-03 0.139D+01 Coeff: -0.731D-05 0.530D-03 0.176D-03-0.213D-02-0.315D-02 0.108D-01 Coeff: 0.557D-02-0.135D-01-0.254D-01 0.164D-02 0.175D+00-0.836D-01 Coeff: -0.457D+00 0.583D-03 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=7.63D-06 DE=-1.87D-09 OVMax= 1.08D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 8.92D-01 1.03D+00 1.46D+00 2.11D+00 CP: 2.15D+00 2.39D+00 2.16D+00 2.11D+00 2.29D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 2.44D+00 E= -4347.26922082150 Delta-E= -0.000000004038 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.26922082287 IErMin=16 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 6.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-06-0.129D-03-0.353D-04 0.812D-03 0.642D-03-0.536D-02 Coeff-Com: 0.151D-02 0.108D-01 0.534D-02-0.486D-01-0.302D-01 0.226D+00 Coeff-Com: 0.836D-01-0.643D+00 0.288D-01 0.137D+01 Coeff: 0.847D-06-0.129D-03-0.353D-04 0.812D-03 0.642D-03-0.536D-02 Coeff: 0.151D-02 0.108D-01 0.534D-02-0.486D-01-0.302D-01 0.226D+00 Coeff: 0.836D-01-0.643D+00 0.288D-01 0.137D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=3.27D-06 DE=-4.04D-09 OVMax= 5.56D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 8.91D-01 1.03D+00 1.46D+00 2.11D+00 CP: 2.15D+00 2.39D+00 2.17D+00 2.12D+00 2.31D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.61D+00 E= -4347.26922081272 Delta-E= 0.000000008775 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -4347.26922082287 IErMin=17 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.129D-03-0.374D-04 0.546D-03 0.716D-03-0.274D-02 Coeff-Com: -0.123D-02 0.442D-02 0.582D-02-0.738D-02-0.371D-01 0.421D-01 Coeff-Com: 0.984D-01-0.845D-01-0.240D+00 0.123D+00 0.110D+01 Coeff: 0.171D-05-0.129D-03-0.374D-04 0.546D-03 0.716D-03-0.274D-02 Coeff: -0.123D-02 0.442D-02 0.582D-02-0.738D-02-0.371D-01 0.421D-01 Coeff: 0.984D-01-0.845D-01-0.240D+00 0.123D+00 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=1.22D-06 DE= 8.77D-09 OVMax= 1.52D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 3.43D-09 CP: 1.00D+00 8.91D-01 1.03D+00 1.46D+00 2.11D+00 CP: 2.15D+00 2.39D+00 2.17D+00 2.12D+00 2.32D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.77D+00 1.36D+00 E= -4347.26922083707 Delta-E= -0.000000024349 Rises=F Damp=F DIIS: error= 6.12D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4347.26922083707 IErMin=18 ErrMin= 6.12D-09 ErrMax= 6.12D-09 EMaxC= 1.00D-01 BMatC= 3.43D-15 BMatP= 2.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.05D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.79D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.69D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.312D-04 0.253D-05 0.368D-03-0.429D-03-0.883D-03 0.190D-03 Coeff-Com: 0.567D-02-0.496D-03-0.280D-01 0.715D-02 0.741D-01-0.342D-01 Coeff-Com: -0.166D+00 0.834D-01 0.106D+01 Coeff: -0.312D-04 0.253D-05 0.368D-03-0.429D-03-0.883D-03 0.190D-03 Coeff: 0.567D-02-0.496D-03-0.280D-01 0.715D-02 0.741D-01-0.342D-01 Coeff: -0.166D+00 0.834D-01 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=2.12D-07 DE=-2.43D-08 OVMax= 2.38D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.26922084 A.U. after 18 cycles Convg = 0.3731D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635112865149D+03 PE=-4.065742380482D+04 EE= 1.906094510978D+04 Leave Link 502 at Sun Jul 27 07:25:20 2008, MaxMem= 1009254400 cpu: 10559.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94466. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 07:27:35 2008, MaxMem= 1009254400 cpu: 242.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 07:27:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 07:47:30 2008, MaxMem= 1009254400 cpu: 2334.5 (Enter /share/apps//g03/l716.exe) Dipole =-5.82645043D-12 8.75388650D-12-8.43303535D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.004244009 2 47 -0.003250624 -0.007348943 -0.004437878 3 47 -0.003250624 0.007348943 -0.004437878 4 47 0.003250624 -0.007348943 -0.004437878 5 47 0.003250624 0.007348943 -0.004437878 6 47 0.002278677 0.002195530 -0.001356935 7 47 -0.000860878 0.000000000 0.003094173 8 47 0.002278677 -0.002195530 -0.001356935 9 47 0.000000000 -0.001825983 0.002204299 10 47 0.000000000 0.000000000 0.009559819 11 47 0.000000000 0.001825983 0.002204299 12 47 -0.002278677 0.002195530 -0.001356935 13 47 0.000860878 0.000000000 0.003094173 14 47 -0.002278677 -0.002195530 -0.001356935 15 47 0.003412333 0.001055161 -0.000643342 16 47 0.003585387 -0.001524544 -0.000359270 17 47 -0.003585387 -0.001524544 -0.000359270 18 47 -0.003412333 0.001055161 -0.000643342 19 47 0.002737358 0.001968897 0.000997330 20 47 0.004530444 -0.000780547 0.001821906 21 47 -0.004530444 -0.000780547 0.001821906 22 47 -0.002737358 0.001968897 0.000997330 23 47 0.002737358 -0.001968897 0.000997330 24 47 0.004530444 0.000780547 0.001821906 25 47 -0.004530444 0.000780547 0.001821906 26 47 -0.002737358 -0.001968897 0.000997330 27 47 0.003412333 -0.001055161 -0.000643342 28 47 0.003585387 0.001524544 -0.000359270 29 47 -0.003585387 0.001524544 -0.000359270 30 47 -0.003412333 -0.001055161 -0.000643342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009559819 RMS 0.002966661 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.004244( 61) 2 Ag -0.003251( 2) -0.007349( 32) -0.004438( 62) 3 Ag -0.003251( 3) 0.007349( 33) -0.004438( 63) 4 Ag 0.003251( 4) -0.007349( 34) -0.004438( 64) 5 Ag 0.003251( 5) 0.007349( 35) -0.004438( 65) 6 Ag 0.002279( 6) 0.002196( 36) -0.001357( 66) 7 Ag -0.000861( 7) 0.000000( 37) 0.003094( 67) 8 Ag 0.002279( 8) -0.002196( 38) -0.001357( 68) 9 Ag 0.000000( 9) -0.001826( 39) 0.002204( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009560( 70) 11 Ag 0.000000( 11) 0.001826( 41) 0.002204( 71) 12 Ag -0.002279( 12) 0.002196( 42) -0.001357( 72) 13 Ag 0.000861( 13) 0.000000( 43) 0.003094( 73) 14 Ag -0.002279( 14) -0.002196( 44) -0.001357( 74) 15 Ag 0.003412( 15) 0.001055( 45) -0.000643( 75) 16 Ag 0.003585( 16) -0.001525( 46) -0.000359( 76) 17 Ag -0.003585( 17) -0.001525( 47) -0.000359( 77) 18 Ag -0.003412( 18) 0.001055( 48) -0.000643( 78) 19 Ag 0.002737( 19) 0.001969( 49) 0.000997( 79) 20 Ag 0.004530( 20) -0.000781( 50) 0.001822( 80) 21 Ag -0.004530( 21) -0.000781( 51) 0.001822( 81) 22 Ag -0.002737( 22) 0.001969( 52) 0.000997( 82) 23 Ag 0.002737( 23) -0.001969( 53) 0.000997( 83) 24 Ag 0.004530( 24) 0.000781( 54) 0.001822( 84) 25 Ag -0.004530( 25) 0.000781( 55) 0.001822( 85) 26 Ag -0.002737( 26) -0.001969( 56) 0.000997( 86) 27 Ag 0.003412( 27) -0.001055( 57) -0.000643( 87) 28 Ag 0.003585( 28) 0.001525( 58) -0.000359( 88) 29 Ag -0.003585( 29) 0.001525( 59) -0.000359( 89) 30 Ag -0.003412( 30) -0.001055( 60) -0.000643( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009559819 RMS 0.002966661 Leave Link 716 at Sun Jul 27 07:47:43 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 The second derivative matrix: a x b y d a 7.58748 x -0.30795 2.12388 b -3.38375 0.02797 2.99351 y -0.59938 -2.37858 -0.80059 4.35609 d -0.20695 0.48585 -0.81945 0.37261 1.91704 c 0.65825 0.93678 0.77483 -2.50085 -0.20644 c c 1.78992 Eigenvalues --- -0.00717 0.20339 0.97132 2.80814 7.38692 Eigenvalues --- 9.40532 RFO step: Lambda=-1.81806055D-02. Quartic linear search produced a step of 0.06815. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.99412 0.00518 -0.00112 -0.00832 -0.00944 2.98469 x 3.87386 -0.01775 -0.00330 0.02488 0.02159 3.89545 b 6.22152 -0.01252 -0.00172 -0.01710 -0.01882 6.20270 y 7.55244 0.01473 -0.00306 0.04062 0.03756 7.59000 d 9.14392 -0.02272 0.00082 -0.01739 -0.01657 9.12734 c 11.40140 0.00727 -0.00102 0.05188 0.05087 11.45226 Item Value Threshold Converged? Maximum Force 0.022721 0.000450 NO RMS Force 0.014633 0.000300 NO Maximum Displacement 0.050867 0.001800 NO RMS Displacement 0.029389 0.001200 NO Predicted change in Energy=-1.115179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 07:47:56 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.579429 -1.579429 2.061382 3 3 Ag 0 -1.579429 1.579429 2.061382 4 4 Ag 0 1.579429 -1.579429 2.061382 5 5 Ag 0 1.579429 1.579429 2.061382 6 6 Ag 0 -3.282325 -3.282325 4.016458 7 7 Ag 0 -3.282325 0.000000 4.016458 8 8 Ag 0 -3.282325 3.282325 4.016458 9 9 Ag 0 0.000000 -3.282325 4.016458 10 10 Ag 0 0.000000 0.000000 4.016458 11 11 Ag 0 0.000000 3.282325 4.016458 12 12 Ag 0 3.282325 -3.282325 4.016458 13 13 Ag 0 3.282325 0.000000 4.016458 14 14 Ag 0 3.282325 3.282325 4.016458 15 15 Ag 0 -4.829982 -4.829982 6.060277 16 16 Ag 0 -1.579429 -4.829982 6.060277 17 17 Ag 0 1.579429 -4.829982 6.060277 18 18 Ag 0 4.829982 -4.829982 6.060277 19 19 Ag 0 -4.829982 -1.579429 6.060277 20 20 Ag 0 -1.579429 -1.579429 6.060277 21 21 Ag 0 1.579429 -1.579429 6.060277 22 22 Ag 0 4.829982 -1.579429 6.060277 23 23 Ag 0 -4.829982 1.579429 6.060277 24 24 Ag 0 -1.579429 1.579429 6.060277 25 25 Ag 0 1.579429 1.579429 6.060277 26 26 Ag 0 4.829982 1.579429 6.060277 27 27 Ag 0 -4.829982 4.829982 6.060277 28 28 Ag 0 -1.579429 4.829982 6.060277 29 29 Ag 0 1.579429 4.829982 6.060277 30 30 Ag 0 4.829982 4.829982 6.060277 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.579429 -1.579429 2.061382 3 47 10471001 -1.579429 1.579429 2.061382 4 47 10471001 1.579429 -1.579429 2.061382 5 47 10471001 1.579429 1.579429 2.061382 6 47 10471001 -3.282325 -3.282325 4.016458 7 47 10471001 -3.282325 0.000000 4.016458 8 47 10471001 -3.282325 3.282325 4.016458 9 47 10471001 0.000000 -3.282325 4.016458 10 47 10471001 0.000000 0.000000 4.016458 11 47 10471001 0.000000 3.282325 4.016458 12 47 10471001 3.282325 -3.282325 4.016458 13 47 10471001 3.282325 0.000000 4.016458 14 47 10471001 3.282325 3.282325 4.016458 15 47 10471001 -4.829982 -4.829982 6.060277 16 47 10471001 -1.579429 -4.829982 6.060277 17 47 10471001 1.579429 -4.829982 6.060277 18 47 10471001 4.829982 -4.829982 6.060277 19 47 10471001 -4.829982 -1.579429 6.060277 20 47 10471001 -1.579429 -1.579429 6.060277 21 47 10471001 1.579429 -1.579429 6.060277 22 47 10471001 4.829982 -1.579429 6.060277 23 47 10471001 -4.829982 1.579429 6.060277 24 47 10471001 -1.579429 1.579429 6.060277 25 47 10471001 1.579429 1.579429 6.060277 26 47 10471001 4.829982 1.579429 6.060277 27 47 10471001 -4.829982 4.829982 6.060277 28 47 10471001 -1.579429 4.829982 6.060277 29 47 10471001 1.579429 4.829982 6.060277 30 47 10471001 4.829982 4.829982 6.060277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.039488 0.000000 3 Ag 3.039488 3.158858 0.000000 4 Ag 3.039488 3.158858 4.467300 0.000000 5 Ag 3.039488 4.467300 3.158858 3.158858 0.000000 6 Ag 6.138343 3.101940 5.509885 5.509885 7.148121 7 Ag 5.187060 3.035914 3.035914 5.472986 5.472986 8 Ag 6.138343 5.509885 3.101940 7.148121 5.509885 9 Ag 5.187060 3.035914 5.472986 3.035914 5.472986 10 Ag 4.016458 2.968419 2.968419 2.968419 2.968419 11 Ag 5.187060 5.472986 3.035914 5.472986 3.035914 12 Ag 6.138343 5.509885 7.148121 3.101940 5.509885 13 Ag 5.187060 5.472986 5.472986 3.035914 3.035914 14 Ag 6.138343 7.148121 5.509885 5.509885 3.101940 15 Ag 9.131506 6.092893 8.224220 8.224220 9.907182 16 Ag 7.908873 5.153373 7.554582 6.044472 8.188412 17 Ag 7.908873 6.044472 8.188412 5.153373 7.554582 18 Ag 9.131506 8.224220 9.907182 6.092893 8.224220 19 Ag 7.908873 5.153373 6.044472 7.554582 8.188412 20 Ag 6.458804 3.998895 5.096032 5.096032 5.995659 21 Ag 6.458804 5.096032 5.995659 3.998895 5.096032 22 Ag 7.908873 7.554582 8.188412 5.153373 6.044472 23 Ag 7.908873 6.044472 5.153373 8.188412 7.554582 24 Ag 6.458804 5.096032 3.998895 5.995659 5.096032 25 Ag 6.458804 5.995659 5.096032 5.096032 3.998895 26 Ag 7.908873 8.188412 7.554582 6.044472 5.153373 27 Ag 9.131506 8.224220 6.092893 9.907182 8.224220 28 Ag 7.908873 7.554582 5.153373 8.188412 6.044472 29 Ag 7.908873 8.188412 6.044472 7.554582 5.153373 30 Ag 9.131506 9.907182 8.224220 8.224220 6.092893 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.282325 0.000000 8 Ag 6.564651 3.282325 0.000000 9 Ag 3.282325 4.641909 7.339503 0.000000 10 Ag 4.641909 3.282325 4.641909 3.282325 0.000000 11 Ag 7.339503 4.641909 3.282325 6.564651 3.282325 12 Ag 6.564651 7.339503 9.283818 3.282325 4.641909 13 Ag 7.339503 6.564651 7.339503 4.641909 3.282325 14 Ag 9.283818 7.339503 6.564651 7.339503 4.641909 15 Ag 2.994608 5.468195 8.507759 5.468195 7.129842 16 Ag 3.077709 5.514143 8.537364 3.011152 5.477273 17 Ag 5.496280 7.151404 9.675918 3.011152 5.477273 18 Ag 8.507759 9.659992 11.653165 5.468195 7.129842 19 Ag 3.077709 3.011152 5.496280 5.514143 5.477273 20 Ag 3.158625 3.093809 5.541995 3.093809 3.027605 21 Ag 5.541995 5.505311 7.172901 3.093809 3.027605 22 Ag 8.537364 8.513596 9.675918 5.514143 5.477273 23 Ag 5.496280 3.011152 3.077709 7.151404 5.477273 24 Ag 5.541995 3.093809 3.158625 5.505311 3.027605 25 Ag 7.172901 5.505311 5.541995 5.505311 3.027605 26 Ag 9.675918 8.513596 8.537364 7.151404 5.477273 27 Ag 8.507759 5.468195 2.994608 9.659992 7.129842 28 Ag 8.537364 5.514143 3.077709 8.513596 5.477273 29 Ag 9.675918 7.151404 5.496280 8.513596 5.477273 30 Ag 11.653165 9.659992 8.507759 9.659992 7.129842 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.339503 0.000000 13 Ag 4.641909 3.282325 0.000000 14 Ag 3.282325 6.564651 3.282325 0.000000 15 Ag 9.659992 8.507759 9.659992 11.653165 0.000000 16 Ag 8.513596 5.496280 7.151404 9.675918 3.250553 17 Ag 8.513596 3.077709 5.514143 8.537364 6.409411 18 Ag 9.659992 2.994608 5.468195 8.507759 9.659963 19 Ag 7.151404 8.537364 8.513596 9.675918 3.250553 20 Ag 5.505311 5.541995 5.505311 7.172901 4.596975 21 Ag 5.505311 3.158625 3.093809 5.541995 7.186559 22 Ag 7.151404 3.077709 3.011152 5.496280 10.192202 23 Ag 5.514143 9.675918 8.513596 8.537364 6.409411 24 Ag 3.093809 7.172901 5.505311 5.541995 7.186559 25 Ag 3.093809 5.541995 3.093809 3.158625 9.064275 26 Ag 5.514143 5.496280 3.011152 3.077709 11.592904 27 Ag 5.468195 11.653165 9.659992 8.507759 9.659963 28 Ag 3.011152 9.675918 7.151404 5.496280 10.192202 29 Ag 3.011152 8.537364 5.514143 3.077709 11.592904 30 Ag 5.468195 8.507759 5.468195 2.994608 13.661251 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.158858 0.000000 18 Ag 6.409411 3.250553 0.000000 19 Ag 4.596975 7.186559 10.192202 0.000000 20 Ag 3.250553 4.532601 7.186559 3.250553 0.000000 21 Ag 4.532601 3.250553 4.596975 6.409411 3.158858 22 Ag 7.186559 4.596975 3.250553 9.659963 6.409411 23 Ag 7.186559 9.064275 11.592904 3.158858 4.532601 24 Ag 6.409411 7.145553 9.064275 4.532601 3.158858 25 Ag 7.145553 6.409411 7.186559 7.145553 4.467300 26 Ag 9.064275 7.186559 6.409411 10.163330 7.145553 27 Ag 10.192202 11.592904 13.661251 6.409411 7.186559 28 Ag 9.659963 10.163330 11.592904 7.186559 6.409411 29 Ag 10.163330 9.659963 10.192202 9.064275 7.145553 30 Ag 11.592904 10.192202 9.659963 11.592904 9.064275 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.250553 0.000000 23 Ag 7.145553 10.163330 0.000000 24 Ag 4.467300 7.145553 3.250553 0.000000 25 Ag 3.158858 4.532601 6.409411 3.158858 0.000000 26 Ag 4.532601 3.158858 9.659963 6.409411 3.250553 27 Ag 9.064275 11.592904 3.250553 4.596975 7.186559 28 Ag 7.145553 9.064275 4.596975 3.250553 4.532601 29 Ag 6.409411 7.186559 7.186559 4.532601 3.250553 30 Ag 7.186559 6.409411 10.192202 7.186559 4.596975 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.192202 0.000000 28 Ag 7.186559 3.250553 0.000000 29 Ag 4.596975 6.409411 3.158858 0.000000 30 Ag 3.250553 9.659963 6.409411 3.250553 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 64.2919 Ag2-Ag10-Ag4= 64.2919 Ag3-Ag10-Ag4= 97.6098 Ag2-Ag10-Ag5= 97.6098 Ag3-Ag10-Ag5= 64.2919 Ag4-Ag10-Ag5= 64.2919 Ag16-Ag9-Ag17= 63.2728 Ag19-Ag7-Ag23= 63.2728 Ag22-Ag13-Ag26= 63.2728 Ag28-Ag11-Ag29= 63.2728 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.711936 2 47 10471001 1.579429 1.579429 2.650554 3 47 10471001 -1.579429 1.579429 2.650554 4 47 10471001 1.579429 -1.579429 2.650554 5 47 10471001 -1.579429 -1.579429 2.650554 6 47 10471001 3.282325 3.282325 0.695479 7 47 10471001 0.000000 3.282325 0.695479 8 47 10471001 -3.282325 3.282325 0.695479 9 47 10471001 3.282325 0.000000 0.695479 10 47 10471001 0.000000 0.000000 0.695479 11 47 10471001 -3.282325 0.000000 0.695479 12 47 10471001 3.282325 -3.282325 0.695479 13 47 10471001 0.000000 -3.282325 0.695479 14 47 10471001 -3.282325 -3.282325 0.695479 15 47 10471001 4.829982 4.829982 -1.348341 16 47 10471001 4.829982 1.579429 -1.348341 17 47 10471001 4.829982 -1.579429 -1.348341 18 47 10471001 4.829982 -4.829982 -1.348341 19 47 10471001 1.579429 4.829982 -1.348341 20 47 10471001 1.579429 1.579429 -1.348341 21 47 10471001 1.579429 -1.579429 -1.348341 22 47 10471001 1.579429 -4.829982 -1.348341 23 47 10471001 -1.579429 4.829982 -1.348341 24 47 10471001 -1.579429 1.579429 -1.348341 25 47 10471001 -1.579429 -1.579429 -1.348341 26 47 10471001 -1.579429 -4.829982 -1.348341 27 47 10471001 -4.829982 4.829982 -1.348341 28 47 10471001 -4.829982 1.579429 -1.348341 29 47 10471001 -4.829982 -1.579429 -1.348341 30 47 10471001 -4.829982 -4.829982 -1.348341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129534 0.0129534 0.0084055 Leave Link 202 at Sun Jul 27 07:48:07 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15629.7642013428 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 07:48:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94494. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 07:49:46 2008, MaxMem= 1009254400 cpu: 152.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 07:49:57 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?B) (B2) (B2) (?A) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (A1) (?C) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?E) (?D) (?E) (?C) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?E) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?C) (A1) (?E) (?C) (?C) (?E) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?H) (?H) (?F) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?F) (?F) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?F) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?F) (?F) (?K) (?K) (?K) (?F) (?K) (?F) (?K) (?K) (?F) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?K) (?F) (?K) (?F) (?J) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?J) (?K) (?K) (?J) (?J) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?J) (?F) (?K) (?J) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?J) (?K) (?K) (?F) (?F) (?K) (?J) (?K) (?K) (?F) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?J) (E) (E) (A1) (?I) (?I) (B1) (?K) (?K) (E) (E) (?K) (B1) (A1) (E) (E) (A2) (B1) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29954.4662604644 Leave Link 401 at Sun Jul 27 07:50:57 2008, MaxMem= 1009254400 cpu: 97.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27021456503 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27021456503 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 8.37D-05 BMatP= 8.37D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.20D-04 MaxDP=8.41D-02 OVMax= 2.37D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.11D-04 CP: 1.00D+00 E= -4347.27028943652 Delta-E= -0.000074871492 Rises=F Damp=F DIIS: error= 7.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27028943652 IErMin= 2 ErrMin= 7.65D-05 ErrMax= 7.65D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.103D+01 Coeff: -0.285D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=1.66D-02 DE=-7.49D-05 OVMax= 1.69D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-05 CP: 1.00D+00 9.27D-01 E= -4347.27029591617 Delta-E= -0.000006479651 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27029591617 IErMin= 3 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.336D+00 0.682D+00 Coeff: -0.181D-01 0.336D+00 0.682D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=1.75D-03 DE=-6.48D-06 OVMax= 5.26D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 8.43D-06 CP: 1.00D+00 9.45D-01 9.71D-01 E= -4347.27029747207 Delta-E= -0.000001555898 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27029747207 IErMin= 4 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.183D+00 0.222D+00 0.959D+00 Coeff: 0.153D-02-0.183D+00 0.222D+00 0.959D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.22D-03 DE=-1.56D-06 OVMax= 6.72D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.11D+00 E= -4347.27029835879 Delta-E= -0.000000886717 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27029835879 IErMin= 5 ErrMin= 9.78D-06 ErrMax= 9.78D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.103D+00-0.597D-01 0.278D+00 0.882D+00 Coeff: 0.298D-02-0.103D+00-0.597D-01 0.278D+00 0.882D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.56D-04 DE=-8.87D-07 OVMax= 3.17D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 9.41D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27029855229 Delta-E= -0.000000193504 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27029855229 IErMin= 6 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.396D-01-0.583D-01-0.206D+00 0.576D-01 0.117D+01 Coeff: -0.204D-03 0.396D-01-0.583D-01-0.206D+00 0.576D-01 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=6.70D-04 DE=-1.94D-07 OVMax= 1.90D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 9.45D-01 1.05D+00 1.30D+00 1.63D+00 CP: 1.38D+00 E= -4347.27029861775 Delta-E= -0.000000065462 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27029861775 IErMin= 7 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-03 0.371D-01-0.740D-02-0.116D+00-0.148D+00 0.266D+00 Coeff-Com: 0.969D+00 Coeff: -0.873D-03 0.371D-01-0.740D-02-0.116D+00-0.148D+00 0.266D+00 Coeff: 0.969D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=1.47D-04 DE=-6.55D-08 OVMax= 1.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 9.45D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.62D+00 1.63D+00 E= -4347.27029862852 Delta-E= -0.000000010765 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27029862852 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 4.52D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04-0.562D-02 0.139D-01 0.380D-01-0.341D-01-0.253D+00 Coeff-Com: 0.135D+00 0.111D+01 Coeff: -0.759D-04-0.562D-02 0.139D-01 0.380D-01-0.341D-01-0.253D+00 Coeff: 0.135D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=9.97D-05 DE=-1.08D-08 OVMax= 1.09D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 9.45D-01 1.04D+00 1.29D+00 1.76D+00 CP: 1.63D+00 2.22D+00 1.67D+00 E= -4347.27029864043 Delta-E= -0.000000011907 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27029864043 IErMin= 9 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 4.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.172D-01 0.865D-02 0.590D-01 0.509D-01-0.199D+00 Coeff-Com: -0.370D+00 0.532D+00 0.935D+00 Coeff: 0.324D-03-0.172D-01 0.865D-02 0.590D-01 0.509D-01-0.199D+00 Coeff: -0.370D+00 0.532D+00 0.935D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=8.88D-05 DE=-1.19D-08 OVMax= 8.70D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 9.44D-01 1.05D+00 1.28D+00 1.78D+00 CP: 1.66D+00 2.59D+00 2.42D+00 1.49D+00 E= -4347.27029863917 Delta-E= 0.000000001255 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27029864043 IErMin=10 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04 0.510D-02-0.540D-02-0.284D-01 0.593D-02 0.140D+00 Coeff-Com: 0.103D-01-0.500D+00-0.309D+00 0.168D+01 Coeff: -0.228D-04 0.510D-02-0.540D-02-0.284D-01 0.593D-02 0.140D+00 Coeff: 0.103D-01-0.500D+00-0.309D+00 0.168D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=7.85D-05 DE= 1.26D-09 OVMax= 1.05D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 9.43D-01 1.05D+00 1.27D+00 1.78D+00 CP: 1.65D+00 2.91D+00 3.00D+00 2.55D+00 2.19D+00 E= -4347.27029864171 Delta-E= -0.000000002543 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27029864171 IErMin=11 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.782D-02-0.378D-02-0.257D-01-0.250D-01 0.702D-01 Coeff-Com: 0.180D+00-0.164D+00-0.575D+00-0.215D-01 0.156D+01 Coeff: -0.153D-03 0.782D-02-0.378D-02-0.257D-01-0.250D-01 0.702D-01 Coeff: 0.180D+00-0.164D+00-0.575D+00-0.215D-01 0.156D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=6.78D-05 DE=-2.54D-09 OVMax= 9.32D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 9.43D-01 1.05D+00 1.27D+00 1.78D+00 CP: 1.64D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.64D+00 E= -4347.27029864564 Delta-E= -0.000000003922 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27029864564 IErMin=12 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 6.78D-12 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.166D-02 0.182D-02 0.887D-02-0.186D-02-0.436D-01 Coeff-Com: -0.814D-02 0.172D+00 0.566D-01-0.523D+00 0.118D+00 0.122D+01 Coeff: 0.110D-04-0.166D-02 0.182D-02 0.887D-02-0.186D-02-0.436D-01 Coeff: -0.814D-02 0.172D+00 0.566D-01-0.523D+00 0.118D+00 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.91D-05 DE=-3.92D-09 OVMax= 3.71D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 9.43D-01 1.05D+00 1.27D+00 1.78D+00 CP: 1.65D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.58D+00 E= -4347.27029865247 Delta-E= -0.000000006832 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.27029865247 IErMin=13 ErrMin= 7.57D-08 ErrMax= 7.57D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 6.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.204D-02 0.147D-02 0.684D-02 0.569D-02-0.230D-01 Coeff-Com: -0.407D-01 0.703D-01 0.143D+00-0.116D+00-0.332D+00 0.296D+00 Coeff-Com: 0.990D+00 Coeff: 0.355D-04-0.204D-02 0.147D-02 0.684D-02 0.569D-02-0.230D-01 Coeff: -0.407D-01 0.703D-01 0.143D+00-0.116D+00-0.332D+00 0.296D+00 Coeff: 0.990D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=1.51D-05 DE=-6.83D-09 OVMax= 1.07D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.78D+00 CP: 1.64D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.76D+00 1.44D+00 E= -4347.27029864121 Delta-E= 0.000000011256 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.27029865247 IErMin=14 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-05 0.285D-03-0.317D-03-0.179D-02 0.990D-03 0.746D-02 Coeff-Com: 0.187D-02-0.345D-01-0.103D-01 0.114D+00-0.321D-01-0.239D+00 Coeff-Com: -0.499D-01 0.124D+01 Coeff: -0.141D-05 0.285D-03-0.317D-03-0.179D-02 0.990D-03 0.746D-02 Coeff: 0.187D-02-0.345D-01-0.103D-01 0.114D+00-0.321D-01-0.239D+00 Coeff: -0.499D-01 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=5.95D-06 DE= 1.13D-08 OVMax= 2.13D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.26D+00 1.78D+00 CP: 1.64D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.80D+00 1.54D+00 1.41D+00 E= -4347.27029860773 Delta-E= 0.000000033484 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4347.27029865247 IErMin=15 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 7.07D-14 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-05 0.452D-03-0.376D-03-0.160D-02-0.980D-03 0.554D-02 Coeff-Com: 0.871D-02-0.196D-01-0.310D-01 0.387D-01 0.705D-01-0.103D+00 Coeff-Com: -0.234D+00 0.239D+00 0.103D+01 Coeff: -0.723D-05 0.452D-03-0.376D-03-0.160D-02-0.980D-03 0.554D-02 Coeff: 0.871D-02-0.196D-01-0.310D-01 0.387D-01 0.705D-01-0.103D+00 Coeff: -0.234D+00 0.239D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=1.16D-06 DE= 3.35D-08 OVMax= 8.47D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 3.36D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.26D+00 1.78D+00 CP: 1.64D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.81D+00 1.57D+00 1.60D+00 1.40D+00 E= -4347.27029861429 Delta-E= -0.000000006567 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.27029865247 IErMin=16 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 7.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.184D-04 0.238D-04 0.803D-04-0.381D-03-0.624D-03 Coeff-Com: 0.102D-02 0.419D-02-0.160D-02-0.215D-01 0.202D-01 0.401D-01 Coeff-Com: -0.262D-01-0.226D+00 0.524D-01 0.116D+01 Coeff: -0.105D-05 0.184D-04 0.238D-04 0.803D-04-0.381D-03-0.624D-03 Coeff: 0.102D-02 0.419D-02-0.160D-02-0.215D-01 0.202D-01 0.401D-01 Coeff: -0.262D-01-0.226D+00 0.524D-01 0.116D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=4.44D-07 DE=-6.57D-09 OVMax= 4.89D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27029861 A.U. after 16 cycles Convg = 0.5398D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635106366284D+03 PE=-4.068871321807D+04 EE= 1.907657235183D+04 Leave Link 502 at Sun Jul 27 09:09:30 2008, MaxMem= 1009254400 cpu: 9357.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26981 LenP2D= 94494. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 09:11:45 2008, MaxMem= 1009254400 cpu: 246.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 09:11:56 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 09:31:47 2008, MaxMem= 1009254400 cpu: 2349.7 (Enter /share/apps//g03/l716.exe) Dipole = 4.97379915D-12 6.59383659D-12-8.20467778D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.004089066 2 47 -0.003341877 -0.007430730 -0.004494106 3 47 -0.003341877 0.007430730 -0.004494106 4 47 0.003341877 -0.007430730 -0.004494106 5 47 0.003341877 0.007430730 -0.004494106 6 47 0.002146235 0.002047841 -0.001239972 7 47 -0.000938029 0.000000000 0.003088736 8 47 0.002146235 -0.002047841 -0.001239972 9 47 0.000000000 -0.001890062 0.002260421 10 47 0.000000000 0.000000000 0.009627321 11 47 0.000000000 0.001890062 0.002260421 12 47 -0.002146235 0.002047841 -0.001239972 13 47 0.000938029 0.000000000 0.003088736 14 47 -0.002146235 -0.002047841 -0.001239972 15 47 0.003437030 0.001106726 -0.000720124 16 47 0.003485633 -0.001532677 -0.000440273 17 47 -0.003485633 -0.001532677 -0.000440273 18 47 -0.003437030 0.001106726 -0.000720124 19 47 0.002776348 0.001803856 0.000914371 20 47 0.004462694 -0.000865989 0.001920961 21 47 -0.004462694 -0.000865989 0.001920961 22 47 -0.002776348 0.001803856 0.000914371 23 47 0.002776348 -0.001803856 0.000914371 24 47 0.004462694 0.000865989 0.001920961 25 47 -0.004462694 0.000865989 0.001920961 26 47 -0.002776348 -0.001803856 0.000914371 27 47 0.003437030 -0.001106726 -0.000720124 28 47 0.003485633 0.001532677 -0.000440273 29 47 -0.003485633 0.001532677 -0.000440273 30 47 -0.003437030 -0.001106726 -0.000720124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627321 RMS 0.002968155 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.004089( 61) 2 Ag -0.003342( 2) -0.007431( 32) -0.004494( 62) 3 Ag -0.003342( 3) 0.007431( 33) -0.004494( 63) 4 Ag 0.003342( 4) -0.007431( 34) -0.004494( 64) 5 Ag 0.003342( 5) 0.007431( 35) -0.004494( 65) 6 Ag 0.002146( 6) 0.002048( 36) -0.001240( 66) 7 Ag -0.000938( 7) 0.000000( 37) 0.003089( 67) 8 Ag 0.002146( 8) -0.002048( 38) -0.001240( 68) 9 Ag 0.000000( 9) -0.001890( 39) 0.002260( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009627( 70) 11 Ag 0.000000( 11) 0.001890( 41) 0.002260( 71) 12 Ag -0.002146( 12) 0.002048( 42) -0.001240( 72) 13 Ag 0.000938( 13) 0.000000( 43) 0.003089( 73) 14 Ag -0.002146( 14) -0.002048( 44) -0.001240( 74) 15 Ag 0.003437( 15) 0.001107( 45) -0.000720( 75) 16 Ag 0.003486( 16) -0.001533( 46) -0.000440( 76) 17 Ag -0.003486( 17) -0.001533( 47) -0.000440( 77) 18 Ag -0.003437( 18) 0.001107( 48) -0.000720( 78) 19 Ag 0.002776( 19) 0.001804( 49) 0.000914( 79) 20 Ag 0.004463( 20) -0.000866( 50) 0.001921( 80) 21 Ag -0.004463( 21) -0.000866( 51) 0.001921( 81) 22 Ag -0.002776( 22) 0.001804( 52) 0.000914( 82) 23 Ag 0.002776( 23) -0.001804( 53) 0.000914( 83) 24 Ag 0.004463( 24) 0.000866( 54) 0.001921( 84) 25 Ag -0.004463( 25) 0.000866( 55) 0.001921( 85) 26 Ag -0.002776( 26) -0.001804( 56) 0.000914( 86) 27 Ag 0.003437( 27) -0.001107( 57) -0.000720( 87) 28 Ag 0.003486( 28) 0.001533( 58) -0.000440( 88) 29 Ag -0.003486( 29) 0.001533( 59) -0.000440( 89) 30 Ag -0.003437( 30) -0.001107( 60) -0.000720( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009627321 RMS 0.002968155 Leave Link 716 at Sun Jul 27 09:31:59 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 2 5 6 7 Trust test= 9.66D-01 RLast= 7.20D-02 DXMaxT set to 1.06D-01 The second derivative matrix: a x b y d a 7.60591 x -0.30722 2.10809 b -3.36683 0.01850 2.99639 y -0.60185 -2.37366 -0.80113 4.36223 d -0.20305 0.47700 -0.81964 0.37455 1.91079 c 0.64213 0.94410 0.77468 -2.49619 -0.20917 c c 1.78615 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.737 Quartic linear search produced a step of 1.47338. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.98469 0.00755 -0.01390 0.00000 -0.01390 2.97078 x 3.89545 -0.01798 0.03181 0.00000 0.03181 3.92726 b 6.20270 -0.01112 -0.02773 0.00000 -0.02773 6.17496 y 7.59000 0.01537 0.05534 0.00000 0.05534 7.64535 d 9.12734 -0.02315 -0.02442 0.00000 -0.02442 9.10292 c 11.45226 0.00670 0.07495 0.00000 0.07495 11.52721 Item Value Threshold Converged? Maximum Force 0.023150 0.000450 NO RMS Force 0.014836 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-1.493716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 09:32:16 2008, MaxMem= 1009254400 cpu: 13.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.572072 -1.572072 2.078214 3 3 Ag 0 -1.572072 1.572072 2.078214 4 4 Ag 0 1.572072 -1.572072 2.078214 5 5 Ag 0 1.572072 1.572072 2.078214 6 6 Ag 0 -3.267649 -3.267649 4.045743 7 7 Ag 0 -3.267649 0.000000 4.045743 8 8 Ag 0 -3.267649 3.267649 4.045743 9 9 Ag 0 0.000000 -3.267649 4.045743 10 10 Ag 0 0.000000 0.000000 4.045743 11 11 Ag 0 0.000000 3.267649 4.045743 12 12 Ag 0 3.267649 -3.267649 4.045743 13 13 Ag 0 3.267649 0.000000 4.045743 14 14 Ag 0 3.267649 3.267649 4.045743 15 15 Ag 0 -4.817059 -4.817059 6.099937 16 16 Ag 0 -1.572072 -4.817059 6.099937 17 17 Ag 0 1.572072 -4.817059 6.099937 18 18 Ag 0 4.817059 -4.817059 6.099937 19 19 Ag 0 -4.817059 -1.572072 6.099937 20 20 Ag 0 -1.572072 -1.572072 6.099937 21 21 Ag 0 1.572072 -1.572072 6.099937 22 22 Ag 0 4.817059 -1.572072 6.099937 23 23 Ag 0 -4.817059 1.572072 6.099937 24 24 Ag 0 -1.572072 1.572072 6.099937 25 25 Ag 0 1.572072 1.572072 6.099937 26 26 Ag 0 4.817059 1.572072 6.099937 27 27 Ag 0 -4.817059 4.817059 6.099937 28 28 Ag 0 -1.572072 4.817059 6.099937 29 29 Ag 0 1.572072 4.817059 6.099937 30 30 Ag 0 4.817059 4.817059 6.099937 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.572072 -1.572072 2.078214 3 47 10471001 -1.572072 1.572072 2.078214 4 47 10471001 1.572072 -1.572072 2.078214 5 47 10471001 1.572072 1.572072 2.078214 6 47 10471001 -3.267649 -3.267649 4.045743 7 47 10471001 -3.267649 0.000000 4.045743 8 47 10471001 -3.267649 3.267649 4.045743 9 47 10471001 0.000000 -3.267649 4.045743 10 47 10471001 0.000000 0.000000 4.045743 11 47 10471001 0.000000 3.267649 4.045743 12 47 10471001 3.267649 -3.267649 4.045743 13 47 10471001 3.267649 0.000000 4.045743 14 47 10471001 3.267649 3.267649 4.045743 15 47 10471001 -4.817059 -4.817059 6.099937 16 47 10471001 -1.572072 -4.817059 6.099937 17 47 10471001 1.572072 -4.817059 6.099937 18 47 10471001 4.817059 -4.817059 6.099937 19 47 10471001 -4.817059 -1.572072 6.099937 20 47 10471001 -1.572072 -1.572072 6.099937 21 47 10471001 1.572072 -1.572072 6.099937 22 47 10471001 4.817059 -1.572072 6.099937 23 47 10471001 -4.817059 1.572072 6.099937 24 47 10471001 -1.572072 1.572072 6.099937 25 47 10471001 1.572072 1.572072 6.099937 26 47 10471001 4.817059 1.572072 6.099937 27 47 10471001 -4.817059 4.817059 6.099937 28 47 10471001 -1.572072 4.817059 6.099937 29 47 10471001 1.572072 4.817059 6.099937 30 47 10471001 4.817059 4.817059 6.099937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.043319 0.000000 3 Ag 3.043319 3.144143 0.000000 4 Ag 3.043319 3.144143 4.446490 0.000000 5 Ag 3.043319 4.446490 3.144143 3.144143 0.000000 6 Ag 6.141914 3.101796 5.492636 5.492636 7.121585 7 Ag 5.200535 3.036044 3.036044 5.455775 5.455775 8 Ag 6.141914 5.492636 3.101796 7.121585 5.492636 9 Ag 5.200535 3.036044 5.455775 3.036044 5.455775 10 Ag 4.045743 2.968836 2.968836 2.968836 2.968836 11 Ag 5.200535 5.455775 3.036044 5.455775 3.036044 12 Ag 6.141914 5.492636 7.121585 3.101796 5.492636 13 Ag 5.200535 5.455775 5.455775 3.036044 3.036044 14 Ag 6.141914 7.121585 5.492636 5.492636 3.101796 15 Ag 9.144253 6.101979 8.217372 8.217372 9.890210 16 Ag 7.929988 5.167611 7.549520 6.048954 8.178074 17 Ag 7.929988 6.048954 8.178074 5.167611 7.549520 18 Ag 9.144253 8.217372 9.890210 6.101979 8.217372 19 Ag 7.929988 5.167611 6.048954 7.549520 8.178074 20 Ag 6.492461 4.021723 5.104889 5.104889 5.995459 21 Ag 6.492461 5.104889 5.995459 4.021723 5.104889 22 Ag 7.929988 7.549520 8.178074 5.167611 6.048954 23 Ag 7.929988 6.048954 5.167611 8.178074 7.549520 24 Ag 6.492461 5.104889 4.021723 5.995459 5.104889 25 Ag 6.492461 5.995459 5.104889 5.104889 4.021723 26 Ag 7.929988 8.178074 7.549520 6.048954 5.167611 27 Ag 9.144253 8.217372 6.101979 9.890210 8.217372 28 Ag 7.929988 7.549520 5.167611 8.178074 6.048954 29 Ag 7.929988 8.178074 6.048954 7.549520 5.167611 30 Ag 9.144253 9.890210 8.217372 8.217372 6.101979 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.267649 0.000000 8 Ag 6.535299 3.267649 0.000000 9 Ag 3.267649 4.621154 7.306686 0.000000 10 Ag 4.621154 3.267649 4.621154 3.267649 0.000000 11 Ag 7.306686 4.621154 3.267649 6.535299 3.267649 12 Ag 6.535299 7.306686 9.242308 3.267649 4.621154 13 Ag 7.306686 6.535299 7.306686 4.621154 3.267649 14 Ag 9.242308 7.306686 6.535299 7.306686 4.621154 15 Ag 3.003507 5.461176 8.484274 5.461176 7.115324 16 Ag 3.081456 5.504431 8.512180 3.015260 5.467649 17 Ag 5.481175 7.130685 9.643917 3.015260 5.467649 18 Ag 8.484274 9.632564 11.616572 5.461176 7.115324 19 Ag 3.081456 3.015260 5.481175 5.504431 5.467649 20 Ag 3.157480 3.092912 5.524273 3.092912 3.026967 21 Ag 5.524273 5.487624 7.146014 3.092912 3.026967 22 Ag 8.512180 8.488442 9.643917 5.504431 5.467649 23 Ag 5.481175 3.015260 3.081456 7.130685 5.467649 24 Ag 5.524273 3.092912 3.157480 5.487624 3.026967 25 Ag 7.146014 5.487624 5.524273 5.487624 3.026967 26 Ag 9.643917 8.488442 8.512180 7.130685 5.467649 27 Ag 8.484274 5.461176 3.003507 9.632564 7.115324 28 Ag 8.512180 5.504431 3.081456 8.488442 5.467649 29 Ag 9.643917 7.130685 5.481175 8.488442 5.467649 30 Ag 11.616572 9.632564 8.484274 9.632564 7.115324 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.306686 0.000000 13 Ag 4.621154 3.267649 0.000000 14 Ag 3.267649 6.535299 3.267649 0.000000 15 Ag 9.632564 8.484274 9.632564 11.616572 0.000000 16 Ag 8.488442 5.481175 7.130685 9.643917 3.244988 17 Ag 8.488442 3.081456 5.504431 8.512180 6.389131 18 Ag 9.632564 3.003507 5.461176 8.484274 9.634119 19 Ag 7.130685 8.512180 8.488442 9.643917 3.244988 20 Ag 5.487624 5.524273 5.487624 7.146014 4.589106 21 Ag 5.487624 3.157480 3.092912 5.524273 7.165957 22 Ag 7.130685 3.081456 3.015260 5.481175 10.165933 23 Ag 5.504431 9.643917 8.488442 8.512180 6.389131 24 Ag 3.092912 7.146014 5.487624 5.524273 7.165957 25 Ag 3.092912 5.524273 3.092912 3.157480 9.035596 26 Ag 5.504431 5.481175 3.015260 3.081456 11.560158 27 Ag 5.461176 11.616572 9.632564 8.484274 9.634119 28 Ag 3.015260 9.643917 7.130685 5.481175 10.165933 29 Ag 3.015260 8.512180 5.504431 3.081456 11.560158 30 Ag 5.461176 8.484274 5.461176 3.003507 13.624702 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.144143 0.000000 18 Ag 6.389131 3.244988 0.000000 19 Ag 4.589106 7.165957 10.165933 0.000000 20 Ag 3.244988 4.518361 7.165957 3.244988 0.000000 21 Ag 4.518361 3.244988 4.589106 6.389131 3.144143 22 Ag 7.165957 4.589106 3.244988 9.634119 6.389131 23 Ag 7.165957 9.035596 11.560158 3.144143 4.518361 24 Ag 6.389131 7.120859 9.035596 4.518361 3.144143 25 Ag 7.120859 6.389131 7.165957 7.120859 4.446490 26 Ag 9.035596 7.165957 6.389131 10.134194 7.120859 27 Ag 10.165933 11.560158 13.624702 6.389131 7.165957 28 Ag 9.634119 10.134194 11.560158 7.165957 6.389131 29 Ag 10.134194 9.634119 10.165933 9.035596 7.120859 30 Ag 11.560158 10.165933 9.634119 11.560158 9.035596 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.244988 0.000000 23 Ag 7.120859 10.134194 0.000000 24 Ag 4.446490 7.120859 3.244988 0.000000 25 Ag 3.144143 4.518361 6.389131 3.144143 0.000000 26 Ag 4.518361 3.144143 9.634119 6.389131 3.244988 27 Ag 9.035596 11.560158 3.244988 4.589106 7.165957 28 Ag 7.120859 9.035596 4.589106 3.244988 4.518361 29 Ag 6.389131 7.165957 7.165957 4.518361 3.244988 30 Ag 7.165957 6.389131 10.165933 7.165957 4.589106 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.165933 0.000000 28 Ag 7.165957 3.244988 0.000000 29 Ag 4.589106 6.389131 3.144143 0.000000 30 Ag 3.244988 9.634119 6.389131 3.244988 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 63.9467 Ag2-Ag10-Ag4= 63.9467 Ag3-Ag10-Ag4= 96.9836 Ag2-Ag10-Ag5= 96.9836 Ag3-Ag10-Ag5= 63.9467 Ag4-Ag10-Ag5= 63.9467 Ag16-Ag9-Ag17= 62.8486 Ag19-Ag7-Ag23= 62.8486 Ag22-Ag13-Ag26= 62.8486 Ag28-Ag11-Ag29= 62.8486 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.744118 2 47 10471001 1.572072 1.572072 2.665904 3 47 10471001 -1.572072 1.572072 2.665904 4 47 10471001 1.572072 -1.572072 2.665904 5 47 10471001 -1.572072 -1.572072 2.665904 6 47 10471001 3.267649 3.267649 0.698375 7 47 10471001 0.000000 3.267649 0.698375 8 47 10471001 -3.267649 3.267649 0.698375 9 47 10471001 3.267649 0.000000 0.698375 10 47 10471001 0.000000 0.000000 0.698375 11 47 10471001 -3.267649 0.000000 0.698375 12 47 10471001 3.267649 -3.267649 0.698375 13 47 10471001 0.000000 -3.267649 0.698375 14 47 10471001 -3.267649 -3.267649 0.698375 15 47 10471001 4.817059 4.817059 -1.355819 16 47 10471001 4.817059 1.572072 -1.355819 17 47 10471001 4.817059 -1.572072 -1.355819 18 47 10471001 4.817059 -4.817059 -1.355819 19 47 10471001 1.572072 4.817059 -1.355819 20 47 10471001 1.572072 1.572072 -1.355819 21 47 10471001 1.572072 -1.572072 -1.355819 22 47 10471001 1.572072 -4.817059 -1.355819 23 47 10471001 -1.572072 4.817059 -1.355819 24 47 10471001 -1.572072 1.572072 -1.355819 25 47 10471001 -1.572072 -1.572072 -1.355819 26 47 10471001 -1.572072 -4.817059 -1.355819 27 47 10471001 -4.817059 4.817059 -1.355819 28 47 10471001 -4.817059 1.572072 -1.355819 29 47 10471001 -4.817059 -1.572072 -1.355819 30 47 10471001 -4.817059 -4.817059 -1.355819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0129840 0.0129840 0.0084612 Leave Link 202 at Sun Jul 27 09:32:28 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15652.9250894291 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 09:32:39 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26987 LenP2D= 94610. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 09:34:09 2008, MaxMem= 1009254400 cpu: 157.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 09:34:21 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (A1) (?C) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?C) (?D) (?E) (?E) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?C) (A1) (?E) (?C) (?C) (?E) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?F) (?F) (?H) (?H) (?G) (?F) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?H) (?F) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?J) (?I) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?I) (?J) (?I) (?J) (?I) (?I) (?J) (?I) (?I) (?I) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?G) (?G) (?G) (?G) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?J) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?G) (?G) (?G) (?G) (?K) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?G) (?G) (?G) (?J) (?K) (?K) (?G) (?J) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?J) (?J) (?K) (?K) (?G) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?G) (?K) (?K) (?K) (?J) (?K) (?J) (?G) (?J) (?K) (?K) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?J) (?K) (?G) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?K) (?J) (?K) (?K) (?K) (?J) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?G) (?J) (?G) (?J) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?K) (?K) (?G) (?G) (?K) (?J) (?K) (?K) (?K) (?G) (?J) (?G) (?J) (?K) (?K) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?G) (?J) (?J) (?K) (?K) (?K) (?J) (?K) (?G) (?J) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?J) (E) (E) (A1) (?I) (?I) (B1) (?K) (?K) (?I) (?I) (?K) (B1) (A1) (?I) (?I) (E) (E) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29920.3392285860 Leave Link 401 at Sun Jul 27 09:35:21 2008, MaxMem= 1009254400 cpu: 98.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27160663721 DIIS: error= 1.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27160663721 IErMin= 1 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.28D-04 MaxDP=1.25D-01 OVMax= 3.50D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.14D-04 CP: 1.00D+00 E= -4347.27176969216 Delta-E= -0.000163054949 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27176969216 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.279D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.279D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=2.52D-02 DE=-1.63D-04 OVMax= 2.48D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 6.23D-05 CP: 1.00D+00 9.27D-01 E= -4347.27178370190 Delta-E= -0.000014009740 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27178370190 IErMin= 3 ErrMin= 5.15D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.337D+00 0.681D+00 Coeff: -0.178D-01 0.337D+00 0.681D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.49D-03 DE=-1.40D-05 OVMax= 7.60D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 9.44D-01 9.74D-01 E= -4347.27178706334 Delta-E= -0.000003361434 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27178706334 IErMin= 4 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.180D+00 0.221D+00 0.957D+00 Coeff: 0.141D-02-0.180D+00 0.221D+00 0.957D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=1.83D-03 DE=-3.36D-06 OVMax= 9.79D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.39D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.11D+00 E= -4347.27178895920 Delta-E= -0.000001895860 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27178895920 IErMin= 5 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.104D+00-0.603D-01 0.281D+00 0.880D+00 Coeff: 0.294D-02-0.104D+00-0.603D-01 0.281D+00 0.880D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=2.26D-04 DE=-1.90D-06 OVMax= 4.60D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 9.41D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27178938084 Delta-E= -0.000000421642 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27178938084 IErMin= 6 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.379D-01-0.570D-01-0.200D+00 0.557D-01 0.116D+01 Coeff: -0.167D-03 0.379D-01-0.570D-01-0.200D+00 0.557D-01 0.116D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=9.85D-04 DE=-4.22D-07 OVMax= 2.71D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 9.44D-01 1.05D+00 1.29D+00 1.62D+00 CP: 1.37D+00 E= -4347.27178951887 Delta-E= -0.000000138032 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27178951887 IErMin= 7 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-03 0.367D-01-0.677D-02-0.115D+00-0.149D+00 0.263D+00 Coeff-Com: 0.972D+00 Coeff: -0.851D-03 0.367D-01-0.677D-02-0.115D+00-0.149D+00 0.263D+00 Coeff: 0.972D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.17D-04 DE=-1.38D-07 OVMax= 1.51D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 9.44D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.60D+00 1.62D+00 E= -4347.27178954472 Delta-E= -0.000000025855 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27178954472 IErMin= 8 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04-0.537D-02 0.132D-01 0.367D-01-0.321D-01-0.248D+00 Coeff-Com: 0.128D+00 0.111D+01 Coeff: -0.738D-04-0.537D-02 0.132D-01 0.367D-01-0.321D-01-0.248D+00 Coeff: 0.128D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=1.38D-04 DE=-2.59D-08 OVMax= 1.49D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 9.44D-01 1.04D+00 1.29D+00 1.75D+00 CP: 1.61D+00 2.19D+00 1.67D+00 E= -4347.27178956179 Delta-E= -0.000000017069 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27178956179 IErMin= 9 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.166D-01 0.807D-02 0.573D-01 0.506D-01-0.196D+00 Coeff-Com: -0.362D+00 0.539D+00 0.920D+00 Coeff: 0.306D-03-0.166D-01 0.807D-02 0.573D-01 0.506D-01-0.196D+00 Coeff: -0.362D+00 0.539D+00 0.920D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=1.27D-04 DE=-1.71D-08 OVMax= 1.17D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 9.43D-01 1.05D+00 1.28D+00 1.77D+00 CP: 1.64D+00 2.54D+00 2.38D+00 1.47D+00 E= -4347.27178956368 Delta-E= -0.000000001888 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.27178956368 IErMin=10 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.448D-02-0.482D-02-0.257D-01 0.574D-02 0.130D+00 Coeff-Com: 0.658D-02-0.480D+00-0.277D+00 0.164D+01 Coeff: -0.150D-04 0.448D-02-0.482D-02-0.257D-01 0.574D-02 0.130D+00 Coeff: 0.658D-02-0.480D+00-0.277D+00 0.164D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=1.08D-04 DE=-1.89D-09 OVMax= 1.41D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.77D+00 CP: 1.62D+00 2.83D+00 3.00D+00 2.48D+00 2.15D+00 E= -4347.27178957295 Delta-E= -0.000000009266 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27178957295 IErMin=11 ErrMin= 5.93D-07 ErrMax= 5.93D-07 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.756D-02-0.353D-02-0.251D-01-0.246D-01 0.692D-01 Coeff-Com: 0.177D+00-0.169D+00-0.567D+00-0.262D-01 0.156D+01 Coeff: -0.145D-03 0.756D-02-0.353D-02-0.251D-01-0.246D-01 0.692D-01 Coeff: 0.177D+00-0.169D+00-0.567D+00-0.262D-01 0.156D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=9.31D-05 DE=-9.27D-09 OVMax= 1.28D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.77D+00 CP: 1.61D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.28D+00 E= -4347.27178958034 Delta-E= -0.000000007389 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27178958034 IErMin=12 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 7.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-05-0.155D-02 0.171D-02 0.841D-02-0.170D-02-0.425D-01 Coeff-Com: -0.739D-02 0.173D+00 0.476D-01-0.526D+00 0.117D+00 0.123D+01 Coeff: 0.913D-05-0.155D-02 0.171D-02 0.841D-02-0.170D-02-0.425D-01 Coeff: -0.739D-02 0.173D+00 0.476D-01-0.526D+00 0.117D+00 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=4.22D-05 DE=-7.39D-09 OVMax= 5.37D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.77D+00 CP: 1.61D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.64D+00 E= -4347.27178958864 Delta-E= -0.000000008298 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.27178958864 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.202D-02 0.142D-02 0.677D-02 0.584D-02-0.231D-01 Coeff-Com: -0.411D-01 0.732D-01 0.142D+00-0.113D+00-0.344D+00 0.297D+00 Coeff-Com: 0.997D+00 Coeff: 0.344D-04-0.202D-02 0.142D-02 0.677D-02 0.584D-02-0.231D-01 Coeff: -0.411D-01 0.732D-01 0.142D+00-0.113D+00-0.344D+00 0.297D+00 Coeff: 0.997D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.25D-05 DE=-8.30D-09 OVMax= 1.61D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.26D+00 1.77D+00 CP: 1.61D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.84D+00 1.35D+00 E= -4347.27178959917 Delta-E= -0.000000010536 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.27178959917 IErMin=14 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 5.85D-13 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.277D-03-0.298D-03-0.176D-02 0.940D-03 0.734D-02 Coeff-Com: 0.206D-02-0.350D-01-0.105D-01 0.116D+00-0.288D-01-0.244D+00 Coeff-Com: -0.623D-01 0.126D+01 Coeff: -0.127D-05 0.277D-03-0.298D-03-0.176D-02 0.940D-03 0.734D-02 Coeff: 0.206D-02-0.350D-01-0.105D-01 0.116D+00-0.288D-01-0.244D+00 Coeff: -0.623D-01 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=9.14D-06 DE=-1.05D-08 OVMax= 3.55D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.26D+00 1.77D+00 CP: 1.61D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.89D+00 1.43D+00 1.28D+00 E= -4347.27178959316 Delta-E= 0.000000006014 Rises=F Damp=F DIIS: error= 2.88D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.27178959917 IErMin=15 ErrMin= 2.88D-08 ErrMax= 2.88D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 5.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-05 0.446D-03-0.360D-03-0.158D-02-0.102D-02 0.549D-02 Coeff-Com: 0.890D-02-0.200D-01-0.315D-01 0.382D-01 0.753D-01-0.103D+00 Coeff-Com: -0.242D+00 0.240D+00 0.103D+01 Coeff: -0.706D-05 0.446D-03-0.360D-03-0.158D-02-0.102D-02 0.549D-02 Coeff: 0.890D-02-0.200D-01-0.315D-01 0.382D-01 0.753D-01-0.103D+00 Coeff: -0.242D+00 0.240D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.86D-06 DE= 6.01D-09 OVMax= 1.25D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.26D+00 1.77D+00 CP: 1.61D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.90D+00 1.45D+00 1.38D+00 1.42D+00 E= -4347.27178959514 Delta-E= -0.000000001983 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.27178959917 IErMin=16 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D-01 BMatC= 2.88D-14 BMatP= 1.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-06 0.108D-04 0.308D-04 0.112D-03-0.369D-03-0.765D-03 Coeff-Com: 0.883D-03 0.490D-02-0.137D-02-0.238D-01 0.200D-01 0.449D-01 Coeff-Com: -0.228D-01-0.241D+00 0.385D-01 0.118D+01 Coeff: -0.967D-06 0.108D-04 0.308D-04 0.112D-03-0.369D-03-0.765D-03 Coeff: 0.883D-03 0.490D-02-0.137D-02-0.238D-01 0.200D-01 0.449D-01 Coeff: -0.228D-01-0.241D+00 0.385D-01 0.118D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=7.71D-07 DE=-1.98D-09 OVMax= 7.48D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27178960 A.U. after 16 cycles Convg = 0.6896D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635096939236D+03 PE=-4.073496471274D+04 EE= 1.909967089448D+04 Leave Link 502 at Sun Jul 27 10:55:19 2008, MaxMem= 1009254400 cpu: 9526.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26987 LenP2D= 94610. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 10:57:26 2008, MaxMem= 1009254400 cpu: 229.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 10:57:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 11:17:24 2008, MaxMem= 1009254400 cpu: 2339.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.41060513D-12-3.12638804D-13-7.85254313D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.003847558 2 47 -0.003484697 -0.007562211 -0.004571930 3 47 -0.003484697 0.007562211 -0.004571930 4 47 0.003484697 -0.007562211 -0.004571930 5 47 0.003484697 0.007562211 -0.004571930 6 47 0.001948520 0.001828068 -0.001072335 7 47 -0.001055803 0.000000000 0.003080606 8 47 0.001948520 -0.001828068 -0.001072335 9 47 0.000000000 -0.001987454 0.002339462 10 47 0.000000000 0.000000000 0.009715588 11 47 0.000000000 0.001987454 0.002339462 12 47 -0.001948520 0.001828068 -0.001072335 13 47 0.001055803 0.000000000 0.003080606 14 47 -0.001948520 -0.001828068 -0.001072335 15 47 0.003468133 0.001176567 -0.000828379 16 47 0.003327273 -0.001546655 -0.000558720 17 47 -0.003327273 -0.001546655 -0.000558720 18 47 -0.003468133 0.001176567 -0.000828379 19 47 0.002831692 0.001549631 0.000791811 20 47 0.004349176 -0.001000958 0.002062512 21 47 -0.004349176 -0.001000958 0.002062512 22 47 -0.002831692 0.001549631 0.000791811 23 47 0.002831692 -0.001549631 0.000791811 24 47 0.004349176 0.001000958 0.002062512 25 47 -0.004349176 0.001000958 0.002062512 26 47 -0.002831692 -0.001549631 0.000791811 27 47 0.003468133 -0.001176567 -0.000828379 28 47 0.003327273 0.001546655 -0.000558720 29 47 -0.003327273 0.001546655 -0.000558720 30 47 -0.003468133 -0.001176567 -0.000828379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009715588 RMS 0.002973406 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.003848( 61) 2 Ag -0.003485( 2) -0.007562( 32) -0.004572( 62) 3 Ag -0.003485( 3) 0.007562( 33) -0.004572( 63) 4 Ag 0.003485( 4) -0.007562( 34) -0.004572( 64) 5 Ag 0.003485( 5) 0.007562( 35) -0.004572( 65) 6 Ag 0.001949( 6) 0.001828( 36) -0.001072( 66) 7 Ag -0.001056( 7) 0.000000( 37) 0.003081( 67) 8 Ag 0.001949( 8) -0.001828( 38) -0.001072( 68) 9 Ag 0.000000( 9) -0.001987( 39) 0.002339( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009716( 70) 11 Ag 0.000000( 11) 0.001987( 41) 0.002339( 71) 12 Ag -0.001949( 12) 0.001828( 42) -0.001072( 72) 13 Ag 0.001056( 13) 0.000000( 43) 0.003081( 73) 14 Ag -0.001949( 14) -0.001828( 44) -0.001072( 74) 15 Ag 0.003468( 15) 0.001177( 45) -0.000828( 75) 16 Ag 0.003327( 16) -0.001547( 46) -0.000559( 76) 17 Ag -0.003327( 17) -0.001547( 47) -0.000559( 77) 18 Ag -0.003468( 18) 0.001177( 48) -0.000828( 78) 19 Ag 0.002832( 19) 0.001550( 49) 0.000792( 79) 20 Ag 0.004349( 20) -0.001001( 50) 0.002063( 80) 21 Ag -0.004349( 21) -0.001001( 51) 0.002063( 81) 22 Ag -0.002832( 22) 0.001550( 52) 0.000792( 82) 23 Ag 0.002832( 23) -0.001550( 53) 0.000792( 83) 24 Ag 0.004349( 24) 0.001001( 54) 0.002063( 84) 25 Ag -0.004349( 25) 0.001001( 55) 0.002063( 85) 26 Ag -0.002832( 26) -0.001550( 56) 0.000792( 86) 27 Ag 0.003468( 27) -0.001177( 57) -0.000828( 87) 28 Ag 0.003327( 28) 0.001547( 58) -0.000559( 88) 29 Ag -0.003327( 29) 0.001547( 59) -0.000559( 89) 30 Ag -0.003468( 30) -0.001177( 60) -0.000828( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009715588 RMS 0.002973406 Leave Link 716 at Sun Jul 27 11:17:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 2 5 7 8 The second derivative matrix: a x b y d a 7.61054 x -0.31004 2.10662 b -3.36207 0.01462 2.99819 y -0.60310 -2.36969 -0.79756 4.36057 d -0.20356 0.47311 -0.82408 0.37757 1.90702 c 0.63481 0.94938 0.77296 -2.50015 -0.20415 c c 1.78753 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.97078 0.01129 -0.01390 0.00000 -0.01390 2.95688 x 3.92726 -0.01829 0.03181 0.00000 0.03181 3.95906 b 6.17496 -0.00902 -0.02773 0.00000 -0.02773 6.14723 y 7.64535 0.01627 0.05534 0.00000 0.05534 7.70069 d 9.10292 -0.02372 -0.02442 0.00000 -0.02442 9.07850 c 11.52721 0.00587 0.07495 0.00000 0.07495 11.60216 Item Value Threshold Converged? Maximum Force 0.023719 0.000450 NO RMS Force 0.015302 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-1.371447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 11:17:48 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.564714 -1.564714 2.095045 3 3 Ag 0 -1.564714 1.564714 2.095045 4 4 Ag 0 1.564714 -1.564714 2.095045 5 5 Ag 0 1.564714 1.564714 2.095045 6 6 Ag 0 -3.252973 -3.252973 4.075028 7 7 Ag 0 -3.252973 0.000000 4.075028 8 8 Ag 0 -3.252973 3.252973 4.075028 9 9 Ag 0 0.000000 -3.252973 4.075028 10 10 Ag 0 0.000000 0.000000 4.075028 11 11 Ag 0 0.000000 3.252973 4.075028 12 12 Ag 0 3.252973 -3.252973 4.075028 13 13 Ag 0 3.252973 0.000000 4.075028 14 14 Ag 0 3.252973 3.252973 4.075028 15 15 Ag 0 -4.804137 -4.804137 6.139597 16 16 Ag 0 -1.564714 -4.804137 6.139597 17 17 Ag 0 1.564714 -4.804137 6.139597 18 18 Ag 0 4.804137 -4.804137 6.139597 19 19 Ag 0 -4.804137 -1.564714 6.139597 20 20 Ag 0 -1.564714 -1.564714 6.139597 21 21 Ag 0 1.564714 -1.564714 6.139597 22 22 Ag 0 4.804137 -1.564714 6.139597 23 23 Ag 0 -4.804137 1.564714 6.139597 24 24 Ag 0 -1.564714 1.564714 6.139597 25 25 Ag 0 1.564714 1.564714 6.139597 26 26 Ag 0 4.804137 1.564714 6.139597 27 27 Ag 0 -4.804137 4.804137 6.139597 28 28 Ag 0 -1.564714 4.804137 6.139597 29 29 Ag 0 1.564714 4.804137 6.139597 30 30 Ag 0 4.804137 4.804137 6.139597 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.564714 -1.564714 2.095045 3 47 10471001 -1.564714 1.564714 2.095045 4 47 10471001 1.564714 -1.564714 2.095045 5 47 10471001 1.564714 1.564714 2.095045 6 47 10471001 -3.252973 -3.252973 4.075028 7 47 10471001 -3.252973 0.000000 4.075028 8 47 10471001 -3.252973 3.252973 4.075028 9 47 10471001 0.000000 -3.252973 4.075028 10 47 10471001 0.000000 0.000000 4.075028 11 47 10471001 0.000000 3.252973 4.075028 12 47 10471001 3.252973 -3.252973 4.075028 13 47 10471001 3.252973 0.000000 4.075028 14 47 10471001 3.252973 3.252973 4.075028 15 47 10471001 -4.804137 -4.804137 6.139597 16 47 10471001 -1.564714 -4.804137 6.139597 17 47 10471001 1.564714 -4.804137 6.139597 18 47 10471001 4.804137 -4.804137 6.139597 19 47 10471001 -4.804137 -1.564714 6.139597 20 47 10471001 -1.564714 -1.564714 6.139597 21 47 10471001 1.564714 -1.564714 6.139597 22 47 10471001 4.804137 -1.564714 6.139597 23 47 10471001 -4.804137 1.564714 6.139597 24 47 10471001 -1.564714 1.564714 6.139597 25 47 10471001 1.564714 1.564714 6.139597 26 47 10471001 4.804137 1.564714 6.139597 27 47 10471001 -4.804137 4.804137 6.139597 28 47 10471001 -1.564714 4.804137 6.139597 29 47 10471001 1.564714 4.804137 6.139597 30 47 10471001 4.804137 4.804137 6.139597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.047273 0.000000 3 Ag 3.047273 3.129428 0.000000 4 Ag 3.047273 3.129428 4.425680 0.000000 5 Ag 3.047273 4.425680 3.129428 3.129428 0.000000 6 Ag 6.145692 3.101737 5.475460 5.475460 7.095108 7 Ag 5.214182 3.036261 3.036261 5.438637 5.438637 8 Ag 6.145692 5.475460 3.101737 7.095108 5.475460 9 Ag 5.214182 3.036261 5.438637 3.036261 5.438637 10 Ag 4.075028 2.969342 2.969342 2.969342 2.969342 11 Ag 5.214182 5.438637 3.036261 5.438637 3.036261 12 Ag 6.145692 5.475460 7.095108 3.101737 5.475460 13 Ag 5.214182 5.438637 5.438637 3.036261 3.036261 14 Ag 6.145692 7.095108 5.475460 5.475460 3.101737 15 Ag 9.157190 6.111147 8.210635 8.210635 9.873345 16 Ag 7.951271 5.181917 7.544579 6.053559 8.167863 17 Ag 7.951271 6.053559 8.167863 5.181917 7.544579 18 Ag 9.157190 8.210635 9.873345 6.111147 8.210635 19 Ag 7.951271 5.181917 6.053559 7.544579 8.167863 20 Ag 6.526202 4.044551 5.113875 5.113875 5.995418 21 Ag 6.526202 5.113875 5.995418 4.044551 5.113875 22 Ag 7.951271 7.544579 8.167863 5.181917 6.053559 23 Ag 7.951271 6.053559 5.181917 8.167863 7.544579 24 Ag 6.526202 5.113875 4.044551 5.995418 5.113875 25 Ag 6.526202 5.995418 5.113875 5.113875 4.044551 26 Ag 7.951271 8.167863 7.544579 6.053559 5.181917 27 Ag 9.157190 8.210635 6.111147 9.873345 8.210635 28 Ag 7.951271 7.544579 5.181917 8.167863 6.053559 29 Ag 7.951271 8.167863 6.053559 7.544579 5.181917 30 Ag 9.157190 9.873345 8.210635 8.210635 6.111147 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.252973 0.000000 8 Ag 6.505947 3.252973 0.000000 9 Ag 3.252973 4.600399 7.273870 0.000000 10 Ag 4.600399 3.252973 4.600399 3.252973 0.000000 11 Ag 7.273870 4.600399 3.252973 6.505947 3.252973 12 Ag 6.505947 7.273870 9.200798 3.252973 4.600399 13 Ag 7.273870 6.505947 7.273870 4.600399 3.252973 14 Ag 9.200798 7.273870 6.505947 7.273870 4.600399 15 Ag 3.012418 5.454199 8.460827 5.454199 7.100839 16 Ag 3.085251 5.494761 8.487031 3.019418 5.458068 17 Ag 5.466138 7.110014 9.611951 3.019418 5.458068 18 Ag 8.460827 9.605166 11.580005 5.454199 7.100839 19 Ag 3.085251 3.019418 5.466138 5.494761 5.458068 20 Ag 3.156403 3.092086 5.506612 3.092086 3.026401 21 Ag 5.506612 5.469999 7.119176 3.092086 3.026401 22 Ag 8.487031 8.463321 9.611951 5.494761 5.458068 23 Ag 5.466138 3.019418 3.085251 7.110014 5.458068 24 Ag 5.506612 3.092086 3.156403 5.469999 3.026401 25 Ag 7.119176 5.469999 5.506612 5.469999 3.026401 26 Ag 9.611951 8.463321 8.487031 7.110014 5.458068 27 Ag 8.460827 5.454199 3.012418 9.605166 7.100839 28 Ag 8.487031 5.494761 3.085251 8.463321 5.458068 29 Ag 9.611951 7.110014 5.466138 8.463321 5.458068 30 Ag 11.580005 9.605166 8.460827 9.605166 7.100839 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.273870 0.000000 13 Ag 4.600399 3.252973 0.000000 14 Ag 3.252973 6.505947 3.252973 0.000000 15 Ag 9.605166 8.460827 9.605166 11.580005 0.000000 16 Ag 8.463321 5.466138 7.110014 9.611951 3.239423 17 Ag 8.463321 3.085251 5.494761 8.487031 6.368852 18 Ag 9.605166 3.012418 5.454199 8.460827 9.608275 19 Ag 7.110014 8.487031 8.463321 9.611951 3.239423 20 Ag 5.469999 5.506612 5.469999 7.119176 4.581236 21 Ag 5.469999 3.156403 3.092086 5.506612 7.145357 22 Ag 7.110014 3.085251 3.019418 5.466138 10.139665 23 Ag 5.494761 9.611951 8.463321 8.487031 6.368852 24 Ag 3.092086 7.119176 5.469999 5.506612 7.145357 25 Ag 3.092086 5.506612 3.092086 3.156403 9.006916 26 Ag 5.494761 5.466138 3.019418 3.085251 11.527411 27 Ag 5.454199 11.580005 9.605166 8.460827 9.608275 28 Ag 3.019418 9.611951 7.110014 5.466138 10.139665 29 Ag 3.019418 8.487031 5.494761 3.085251 11.527411 30 Ag 5.454199 8.460827 5.454199 3.012418 13.588153 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.129428 0.000000 18 Ag 6.368852 3.239423 0.000000 19 Ag 4.581236 7.145357 10.139665 0.000000 20 Ag 3.239423 4.504130 7.145357 3.239423 0.000000 21 Ag 4.504130 3.239423 4.581236 6.368852 3.129428 22 Ag 7.145357 4.581236 3.239423 9.608275 6.368852 23 Ag 7.145357 9.006916 11.527411 3.129428 4.504130 24 Ag 6.368852 7.096167 9.006916 4.504130 3.129428 25 Ag 7.096167 6.368852 7.145357 7.096167 4.425680 26 Ag 9.006916 7.145357 6.368852 10.105061 7.096167 27 Ag 10.139665 11.527411 13.588153 6.368852 7.145357 28 Ag 9.608275 10.105061 11.527411 7.145357 6.368852 29 Ag 10.105061 9.608275 10.139665 9.006916 7.096167 30 Ag 11.527411 10.139665 9.608275 11.527411 9.006916 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.239423 0.000000 23 Ag 7.096167 10.105061 0.000000 24 Ag 4.425680 7.096167 3.239423 0.000000 25 Ag 3.129428 4.504130 6.368852 3.129428 0.000000 26 Ag 4.504130 3.129428 9.608275 6.368852 3.239423 27 Ag 9.006916 11.527411 3.239423 4.581236 7.145357 28 Ag 7.096167 9.006916 4.581236 3.239423 4.504130 29 Ag 6.368852 7.145357 7.145357 4.504130 3.239423 30 Ag 7.145357 6.368852 10.139665 7.145357 4.581236 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.139665 0.000000 28 Ag 7.145357 3.239423 0.000000 29 Ag 4.581236 6.368852 3.129428 0.000000 30 Ag 3.239423 9.608275 6.368852 3.239423 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 63.6001 Ag2-Ag10-Ag4= 63.6001 Ag3-Ag10-Ag4= 96.3575 Ag2-Ag10-Ag5= 96.3575 Ag3-Ag10-Ag5= 63.6001 Ag4-Ag10-Ag5= 63.6001 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.776299 2 47 10471001 1.564714 1.564714 2.681254 3 47 10471001 -1.564714 1.564714 2.681254 4 47 10471001 1.564714 -1.564714 2.681254 5 47 10471001 -1.564714 -1.564714 2.681254 6 47 10471001 3.252973 3.252973 0.701271 7 47 10471001 0.000000 3.252973 0.701271 8 47 10471001 -3.252973 3.252973 0.701271 9 47 10471001 3.252973 0.000000 0.701271 10 47 10471001 0.000000 0.000000 0.701271 11 47 10471001 -3.252973 0.000000 0.701271 12 47 10471001 3.252973 -3.252973 0.701271 13 47 10471001 0.000000 -3.252973 0.701271 14 47 10471001 -3.252973 -3.252973 0.701271 15 47 10471001 4.804137 4.804137 -1.363297 16 47 10471001 4.804137 1.564714 -1.363297 17 47 10471001 4.804137 -1.564714 -1.363297 18 47 10471001 4.804137 -4.804137 -1.363297 19 47 10471001 1.564714 4.804137 -1.363297 20 47 10471001 1.564714 1.564714 -1.363297 21 47 10471001 1.564714 -1.564714 -1.363297 22 47 10471001 1.564714 -4.804137 -1.363297 23 47 10471001 -1.564714 4.804137 -1.363297 24 47 10471001 -1.564714 1.564714 -1.363297 25 47 10471001 -1.564714 -1.564714 -1.363297 26 47 10471001 -1.564714 -4.804137 -1.363297 27 47 10471001 -4.804137 4.804137 -1.363297 28 47 10471001 -4.804137 1.564714 -1.363297 29 47 10471001 -4.804137 -1.564714 -1.363297 30 47 10471001 -4.804137 -4.804137 -1.363297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0130144 0.0130144 0.0085175 Leave Link 202 at Sun Jul 27 11:17:59 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15676.1787300912 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 11:18:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26995 LenP2D= 94700. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 11:19:37 2008, MaxMem= 1009254400 cpu: 151.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 11:19:48 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?E) (?E) (?C) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?C) (?E) (?D) (?D) (?C) (E) (E) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?H) (?G) (?F) (?F) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?H) (?F) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?J) (?I) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?I) (?G) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?G) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?J) (?J) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?J) (?I) (?G) (?G) (?G) (?G) (?K) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?G) (?G) (?G) (?K) (?J) (?K) (?G) (?J) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?J) (?J) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?J) (?K) (?K) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?K) (?J) (?K) (?J) (?K) (?K) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?J) (?K) (?G) (?K) (?J) (?G) (?J) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?G) (?G) (?K) (?J) (?K) (?K) (?K) (?G) (?J) (?G) (?J) (?K) (?K) (?J) (?G) (?K) (?G) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?G) (?K) (?J) (?G) (?K) (?K) (?J) (?J) (?J) (E) (E) (A1) (?I) (?I) (B1) (?K) (?K) (?I) (?I) (?K) (B1) (A1) (?I) (?I) (E) (E) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29886.0761694854 Leave Link 401 at Sun Jul 27 11:20:50 2008, MaxMem= 1009254400 cpu: 102.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27297391146 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27297391146 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.35D-04 MaxDP=1.26D-01 OVMax= 3.53D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.19D-04 CP: 1.00D+00 E= -4347.27313790229 Delta-E= -0.000163990833 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27313790229 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.271D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.271D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.86D-05 MaxDP=2.62D-02 DE=-1.64D-04 OVMax= 2.48D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 6.42D-05 CP: 1.00D+00 9.27D-01 E= -4347.27315183875 Delta-E= -0.000013936457 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27315183875 IErMin= 3 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.343D+00 0.675D+00 Coeff: -0.177D-01 0.343D+00 0.675D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.39D-03 DE=-1.39D-05 OVMax= 7.35D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 9.44D-01 9.76D-01 E= -4347.27315522724 Delta-E= -0.000003388490 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27315522724 IErMin= 4 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.177D+00 0.216D+00 0.960D+00 Coeff: 0.130D-02-0.177D+00 0.216D+00 0.960D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.84D-03 DE=-3.39D-06 OVMax= 9.68D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.52D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.11D+00 E= -4347.27315710895 Delta-E= -0.000001881708 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27315710895 IErMin= 5 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.104D+00-0.610D-01 0.284D+00 0.879D+00 Coeff: 0.290D-02-0.104D+00-0.610D-01 0.284D+00 0.879D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=2.28D-04 DE=-1.88D-06 OVMax= 4.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27315752761 Delta-E= -0.000000418659 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27315752761 IErMin= 6 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.360D-01-0.546D-01-0.195D+00 0.543D-01 0.116D+01 Coeff: -0.127D-03 0.360D-01-0.546D-01-0.195D+00 0.543D-01 0.116D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=9.89D-04 DE=-4.19D-07 OVMax= 2.60D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 9.43D-01 1.05D+00 1.29D+00 1.61D+00 CP: 1.36D+00 E= -4347.27315765950 Delta-E= -0.000000131895 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27315765950 IErMin= 7 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-03 0.363D-01-0.569D-02-0.114D+00-0.151D+00 0.260D+00 Coeff-Com: 0.975D+00 Coeff: -0.827D-03 0.363D-01-0.569D-02-0.114D+00-0.151D+00 0.260D+00 Coeff: 0.975D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.18D-04 DE=-1.32D-07 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.72D+00 CP: 1.59D+00 1.61D+00 E= -4347.27315768558 Delta-E= -0.000000026084 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27315768558 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04-0.491D-02 0.122D-01 0.350D-01-0.309D-01-0.240D+00 Coeff-Com: 0.123D+00 0.111D+01 Coeff: -0.754D-04-0.491D-02 0.122D-01 0.350D-01-0.309D-01-0.240D+00 Coeff: 0.123D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.29D-04 DE=-2.61D-08 OVMax= 1.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.74D+00 CP: 1.59D+00 2.16D+00 1.65D+00 E= -4347.27315770452 Delta-E= -0.000000018932 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27315770452 IErMin= 9 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 8.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.160D-01 0.718D-02 0.558D-01 0.498D-01-0.191D+00 Coeff-Com: -0.355D+00 0.542D+00 0.907D+00 Coeff: 0.288D-03-0.160D-01 0.718D-02 0.558D-01 0.498D-01-0.191D+00 Coeff: -0.355D+00 0.542D+00 0.907D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=1.23D-04 DE=-1.89D-08 OVMax= 1.05D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.62D+00 2.48D+00 2.33D+00 1.44D+00 E= -4347.27315770769 Delta-E= -0.000000003176 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.27315770769 IErMin=10 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-05 0.381D-02-0.409D-02-0.228D-01 0.550D-02 0.119D+00 Coeff-Com: 0.252D-02-0.453D+00-0.249D+00 0.160D+01 Coeff: -0.712D-05 0.381D-02-0.409D-02-0.228D-01 0.550D-02 0.119D+00 Coeff: 0.252D-02-0.453D+00-0.249D+00 0.160D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=9.95D-05 DE=-3.18D-09 OVMax= 1.26D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.60D+00 2.74D+00 2.91D+00 2.41D+00 2.11D+00 E= -4347.27315772085 Delta-E= -0.000000013159 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27315772085 IErMin=11 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.723D-02-0.311D-02-0.243D-01-0.240D-01 0.672D-01 Coeff-Com: 0.173D+00-0.170D+00-0.556D+00-0.338D-01 0.157D+01 Coeff: -0.136D-03 0.723D-02-0.311D-02-0.243D-01-0.240D-01 0.672D-01 Coeff: 0.173D+00-0.170D+00-0.556D+00-0.338D-01 0.157D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=8.54D-05 DE=-1.32D-08 OVMax= 1.17D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.59D+00 2.97D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.17D+00 E= -4347.27315772979 Delta-E= -0.000000008935 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27315772979 IErMin=12 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-05-0.146D-02 0.156D-02 0.806D-02-0.145D-02-0.415D-01 Coeff-Com: -0.733D-02 0.173D+00 0.416D-01-0.532D+00 0.110D+00 0.125D+01 Coeff: 0.776D-05-0.146D-02 0.156D-02 0.806D-02-0.145D-02-0.415D-01 Coeff: -0.733D-02 0.173D+00 0.416D-01-0.532D+00 0.110D+00 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.14D-05 DE=-8.93D-09 OVMax= 5.29D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.92D+00 1.72D+00 E= -4347.27315773693 Delta-E= -0.000000007145 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.27315773693 IErMin=13 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04-0.199D-02 0.133D-02 0.673D-02 0.598D-02-0.231D-01 Coeff-Com: -0.418D-01 0.759D-01 0.141D+00-0.111D+00-0.360D+00 0.299D+00 Coeff-Com: 0.101D+01 Coeff: 0.334D-04-0.199D-02 0.133D-02 0.673D-02 0.598D-02-0.231D-01 Coeff: -0.418D-01 0.759D-01 0.141D+00-0.111D+00-0.360D+00 0.299D+00 Coeff: 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.28D-05 DE=-7.14D-09 OVMax= 1.66D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.97D+00 1.39D+00 E= -4347.27315774408 Delta-E= -0.000000007149 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.27315774408 IErMin=14 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 5.95D-13 BMatP= 3.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-05 0.269D-03-0.270D-03-0.174D-02 0.889D-03 0.726D-02 Coeff-Com: 0.226D-02-0.355D-01-0.114D-01 0.120D+00-0.251D-01-0.253D+00 Coeff-Com: -0.751D-01 0.127D+01 Coeff: -0.117D-05 0.269D-03-0.270D-03-0.174D-02 0.889D-03 0.726D-02 Coeff: 0.226D-02-0.355D-01-0.114D-01 0.120D+00-0.251D-01-0.253D+00 Coeff: -0.751D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=9.62D-06 DE=-7.15D-09 OVMax= 4.13D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.03D+00 1.49D+00 1.37D+00 E= -4347.27315773792 Delta-E= 0.000000006163 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.27315774408 IErMin=15 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 5.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-05 0.444D-03-0.337D-03-0.158D-02-0.107D-02 0.545D-02 Coeff-Com: 0.925D-02-0.205D-01-0.325D-01 0.379D-01 0.820D-01-0.105D+00 Coeff-Com: -0.254D+00 0.240D+00 0.104D+01 Coeff: -0.698D-05 0.444D-03-0.337D-03-0.158D-02-0.107D-02 0.545D-02 Coeff: 0.925D-02-0.205D-01-0.325D-01 0.379D-01 0.820D-01-0.105D+00 Coeff: -0.254D+00 0.240D+00 0.104D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.04D-06 DE= 6.16D-09 OVMax= 1.44D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.20D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.58D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.04D+00 1.51D+00 1.51D+00 1.42D+00 E= -4347.27315773771 Delta-E= 0.000000000204 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.27315774408 IErMin=16 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-06 0.657D-05 0.339D-04 0.133D-03-0.359D-03-0.867D-03 Coeff-Com: 0.800D-03 0.547D-02-0.124D-02-0.260D-01 0.201D-01 0.494D-01 Coeff-Com: -0.209D-01-0.252D+00 0.327D-01 0.119D+01 Coeff: -0.913D-06 0.657D-05 0.339D-04 0.133D-03-0.359D-03-0.867D-03 Coeff: 0.800D-03 0.547D-02-0.124D-02-0.260D-01 0.201D-01 0.494D-01 Coeff: -0.209D-01-0.252D+00 0.327D-01 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.97D-09 MaxDP=8.43D-07 DE= 2.04D-10 OVMax= 7.80D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27315774 A.U. after 16 cycles Convg = 0.6968D-08 -V/T = 3.6587 S**2 = 0.0000 KE= 1.635087703304D+03 PE=-4.078139822115D+04 EE= 1.912285863002D+04 Leave Link 502 at Sun Jul 27 12:41:20 2008, MaxMem= 1009254400 cpu: 9587.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26995 LenP2D= 94700. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 12:43:30 2008, MaxMem= 1009254400 cpu: 238.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 12:43:41 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 13:03:37 2008, MaxMem= 1009254400 cpu: 2358.5 (Enter /share/apps//g03/l716.exe) Dipole = 8.81072992D-13-3.58113539D-12-7.48137929D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.003590616 2 47 -0.003638310 -0.007707612 -0.004643555 3 47 -0.003638310 0.007707612 -0.004643555 4 47 0.003638310 -0.007707612 -0.004643555 5 47 0.003638310 0.007707612 -0.004643555 6 47 0.001747162 0.001605148 -0.000910131 7 47 -0.001178755 0.000000000 0.003072233 8 47 0.001747162 -0.001605148 -0.000910131 9 47 0.000000000 -0.002088799 0.002414083 10 47 0.000000000 0.000000000 0.009790472 11 47 0.000000000 0.002088799 0.002414083 12 47 -0.001747162 0.001605148 -0.000910131 13 47 0.001178755 0.000000000 0.003072233 14 47 -0.001747162 -0.001605148 -0.000910131 15 47 0.003492915 0.001239068 -0.000930971 16 47 0.003154794 -0.001563192 -0.000676008 17 47 -0.003154794 -0.001563192 -0.000676008 18 47 -0.003492915 0.001239068 -0.000930971 19 47 0.002884326 0.001281695 0.000668960 20 47 0.004218865 -0.001147285 0.002198582 21 47 -0.004218865 -0.001147285 0.002198582 22 47 -0.002884326 0.001281695 0.000668960 23 47 0.002884326 -0.001281695 0.000668960 24 47 0.004218865 0.001147285 0.002198582 25 47 -0.004218865 0.001147285 0.002198582 26 47 -0.002884326 -0.001281695 0.000668960 27 47 0.003492915 -0.001239068 -0.000930971 28 47 0.003154794 0.001563192 -0.000676008 29 47 -0.003154794 0.001563192 -0.000676008 30 47 -0.003492915 -0.001239068 -0.000930971 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790472 RMS 0.002982726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.003591( 61) 2 Ag -0.003638( 2) -0.007708( 32) -0.004644( 62) 3 Ag -0.003638( 3) 0.007708( 33) -0.004644( 63) 4 Ag 0.003638( 4) -0.007708( 34) -0.004644( 64) 5 Ag 0.003638( 5) 0.007708( 35) -0.004644( 65) 6 Ag 0.001747( 6) 0.001605( 36) -0.000910( 66) 7 Ag -0.001179( 7) 0.000000( 37) 0.003072( 67) 8 Ag 0.001747( 8) -0.001605( 38) -0.000910( 68) 9 Ag 0.000000( 9) -0.002089( 39) 0.002414( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009790( 70) 11 Ag 0.000000( 11) 0.002089( 41) 0.002414( 71) 12 Ag -0.001747( 12) 0.001605( 42) -0.000910( 72) 13 Ag 0.001179( 13) 0.000000( 43) 0.003072( 73) 14 Ag -0.001747( 14) -0.001605( 44) -0.000910( 74) 15 Ag 0.003493( 15) 0.001239( 45) -0.000931( 75) 16 Ag 0.003155( 16) -0.001563( 46) -0.000676( 76) 17 Ag -0.003155( 17) -0.001563( 47) -0.000676( 77) 18 Ag -0.003493( 18) 0.001239( 48) -0.000931( 78) 19 Ag 0.002884( 19) 0.001282( 49) 0.000669( 79) 20 Ag 0.004219( 20) -0.001147( 50) 0.002199( 80) 21 Ag -0.004219( 21) -0.001147( 51) 0.002199( 81) 22 Ag -0.002884( 22) 0.001282( 52) 0.000669( 82) 23 Ag 0.002884( 23) -0.001282( 53) 0.000669( 83) 24 Ag 0.004219( 24) 0.001147( 54) 0.002199( 84) 25 Ag -0.004219( 25) 0.001147( 55) 0.002199( 85) 26 Ag -0.002884( 26) -0.001282( 56) 0.000669( 86) 27 Ag 0.003493( 27) -0.001239( 57) -0.000931( 87) 28 Ag 0.003155( 28) 0.001563( 58) -0.000676( 88) 29 Ag -0.003155( 29) 0.001563( 59) -0.000676( 89) 30 Ag -0.003493( 30) -0.001239( 60) -0.000931( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009790472 RMS 0.002982726 Leave Link 716 at Sun Jul 27 13:03:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 2 5 8 9 The second derivative matrix: a x b y d a 7.61213 x -0.31186 2.10647 b -3.36032 0.01282 2.99898 y -0.60414 -2.36781 -0.79589 4.35885 d -0.20344 0.47148 -0.82575 0.37944 1.90511 c 0.63120 0.95200 0.77170 -2.50227 -0.20210 c c 1.78931 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.95688 0.01535 -0.01390 0.00000 -0.01390 2.94298 x 3.95906 -0.01857 0.03181 0.00000 0.03181 3.99087 b 6.14723 -0.00687 -0.02773 0.00000 -0.02773 6.11950 y 7.70069 0.01712 0.05534 0.00000 0.05534 7.75603 d 9.07850 -0.02421 -0.02442 0.00000 -0.02442 9.05408 c 11.60216 0.00504 0.07495 0.00000 0.07495 11.67710 Item Value Threshold Converged? Maximum Force 0.024212 0.000450 NO RMS Force 0.015983 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-1.239324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 13:04:01 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.557357 -1.557357 2.111877 3 3 Ag 0 -1.557357 1.557357 2.111877 4 4 Ag 0 1.557357 -1.557357 2.111877 5 5 Ag 0 1.557357 1.557357 2.111877 6 6 Ag 0 -3.238298 -3.238298 4.104314 7 7 Ag 0 -3.238298 0.000000 4.104314 8 8 Ag 0 -3.238298 3.238298 4.104314 9 9 Ag 0 0.000000 -3.238298 4.104314 10 10 Ag 0 0.000000 0.000000 4.104314 11 11 Ag 0 0.000000 3.238298 4.104314 12 12 Ag 0 3.238298 -3.238298 4.104314 13 13 Ag 0 3.238298 0.000000 4.104314 14 14 Ag 0 3.238298 3.238298 4.104314 15 15 Ag 0 -4.791215 -4.791215 6.179256 16 16 Ag 0 -1.557357 -4.791215 6.179256 17 17 Ag 0 1.557357 -4.791215 6.179256 18 18 Ag 0 4.791215 -4.791215 6.179256 19 19 Ag 0 -4.791215 -1.557357 6.179256 20 20 Ag 0 -1.557357 -1.557357 6.179256 21 21 Ag 0 1.557357 -1.557357 6.179256 22 22 Ag 0 4.791215 -1.557357 6.179256 23 23 Ag 0 -4.791215 1.557357 6.179256 24 24 Ag 0 -1.557357 1.557357 6.179256 25 25 Ag 0 1.557357 1.557357 6.179256 26 26 Ag 0 4.791215 1.557357 6.179256 27 27 Ag 0 -4.791215 4.791215 6.179256 28 28 Ag 0 -1.557357 4.791215 6.179256 29 29 Ag 0 1.557357 4.791215 6.179256 30 30 Ag 0 4.791215 4.791215 6.179256 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.557357 -1.557357 2.111877 3 47 10471001 -1.557357 1.557357 2.111877 4 47 10471001 1.557357 -1.557357 2.111877 5 47 10471001 1.557357 1.557357 2.111877 6 47 10471001 -3.238298 -3.238298 4.104314 7 47 10471001 -3.238298 0.000000 4.104314 8 47 10471001 -3.238298 3.238298 4.104314 9 47 10471001 0.000000 -3.238298 4.104314 10 47 10471001 0.000000 0.000000 4.104314 11 47 10471001 0.000000 3.238298 4.104314 12 47 10471001 3.238298 -3.238298 4.104314 13 47 10471001 3.238298 0.000000 4.104314 14 47 10471001 3.238298 3.238298 4.104314 15 47 10471001 -4.791215 -4.791215 6.179256 16 47 10471001 -1.557357 -4.791215 6.179256 17 47 10471001 1.557357 -4.791215 6.179256 18 47 10471001 4.791215 -4.791215 6.179256 19 47 10471001 -4.791215 -1.557357 6.179256 20 47 10471001 -1.557357 -1.557357 6.179256 21 47 10471001 1.557357 -1.557357 6.179256 22 47 10471001 4.791215 -1.557357 6.179256 23 47 10471001 -4.791215 1.557357 6.179256 24 47 10471001 -1.557357 1.557357 6.179256 25 47 10471001 1.557357 1.557357 6.179256 26 47 10471001 4.791215 1.557357 6.179256 27 47 10471001 -4.791215 4.791215 6.179256 28 47 10471001 -1.557357 4.791215 6.179256 29 47 10471001 1.557357 4.791215 6.179256 30 47 10471001 4.791215 4.791215 6.179256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.051351 0.000000 3 Ag 3.051351 3.114713 0.000000 4 Ag 3.051351 3.114713 4.404870 0.000000 5 Ag 3.051351 4.404870 3.114713 3.114713 0.000000 6 Ag 6.149677 3.101762 5.458357 5.458357 7.068692 7 Ag 5.227998 3.036565 3.036565 5.421574 5.421574 8 Ag 6.149677 5.458357 3.101762 7.068692 5.458357 9 Ag 5.227998 3.036565 5.421574 3.036565 5.421574 10 Ag 4.104314 2.969937 2.969937 2.969937 2.969937 11 Ag 5.227998 5.421574 3.036565 5.421574 3.036565 12 Ag 6.149677 5.458357 7.068692 3.101762 5.458357 13 Ag 5.227998 5.421574 5.421574 3.036565 3.036565 14 Ag 6.149677 7.068692 5.458357 5.458357 3.101762 15 Ag 9.170316 6.120397 8.204010 8.204010 9.856587 16 Ag 7.972723 5.196289 7.539758 6.058288 8.157781 17 Ag 7.972723 6.058288 8.157781 5.196289 7.539758 18 Ag 9.170316 8.204010 9.856587 6.120397 8.204010 19 Ag 7.972723 5.196289 6.058288 7.539758 8.157781 20 Ag 6.560025 4.067380 5.122989 5.122989 5.995536 21 Ag 6.560025 5.122989 5.995536 4.067380 5.122989 22 Ag 7.972723 7.539758 8.157781 5.196289 6.058288 23 Ag 7.972723 6.058288 5.196289 8.157781 7.539758 24 Ag 6.560025 5.122989 4.067380 5.995536 5.122989 25 Ag 6.560025 5.995536 5.122989 5.122989 4.067380 26 Ag 7.972723 8.157781 7.539758 6.058288 5.196289 27 Ag 9.170316 8.204010 6.120397 9.856587 8.204010 28 Ag 7.972723 7.539758 5.196289 8.157781 6.058288 29 Ag 7.972723 8.157781 6.058288 7.539758 5.196289 30 Ag 9.170316 9.856587 8.204010 8.204010 6.120397 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.238298 0.000000 8 Ag 6.476595 3.238298 0.000000 9 Ag 3.238298 4.579644 7.241053 0.000000 10 Ag 4.579644 3.238298 4.579644 3.238298 0.000000 11 Ag 7.241053 4.579644 3.238298 6.476595 3.238298 12 Ag 6.476595 7.241053 9.159289 3.238298 4.579644 13 Ag 7.241053 6.476595 7.241053 4.579644 3.238298 14 Ag 9.159289 7.241053 6.476595 7.241053 4.579644 15 Ag 3.021340 5.447264 8.437418 5.447264 7.086387 16 Ag 3.089094 5.485134 8.461916 3.023624 5.448531 17 Ag 5.451169 7.089389 9.580019 3.023624 5.448531 18 Ag 8.437418 9.577798 11.543463 5.447264 7.086387 19 Ag 3.089094 3.023624 5.451169 5.485134 5.448531 20 Ag 3.155394 3.091328 5.489012 3.091328 3.025906 21 Ag 5.489012 5.452435 7.092389 3.091328 3.025906 22 Ag 8.461916 8.438236 9.580019 5.485134 5.448531 23 Ag 5.451169 3.023624 3.089094 7.089389 5.448531 24 Ag 5.489012 3.091328 3.155394 5.452435 3.025906 25 Ag 7.092389 5.452435 5.489012 5.452435 3.025906 26 Ag 9.580019 8.438236 8.461916 7.089389 5.448531 27 Ag 8.437418 5.447264 3.021340 9.577798 7.086387 28 Ag 8.461916 5.485134 3.089094 8.438236 5.448531 29 Ag 9.580019 7.089389 5.451169 8.438236 5.448531 30 Ag 11.543463 9.577798 8.437418 9.577798 7.086387 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.241053 0.000000 13 Ag 4.579644 3.238298 0.000000 14 Ag 3.238298 6.476595 3.238298 0.000000 15 Ag 9.577798 8.437418 9.577798 11.543463 0.000000 16 Ag 8.438236 5.451169 7.089389 9.580019 3.233859 17 Ag 8.438236 3.089094 5.485134 8.461916 6.348572 18 Ag 9.577798 3.021340 5.447264 8.437418 9.582431 19 Ag 7.089389 8.461916 8.438236 9.580019 3.233859 20 Ag 5.452435 5.489012 5.452435 7.092389 4.573367 21 Ag 5.452435 3.155394 3.091328 5.489012 7.124760 22 Ag 7.089389 3.089094 3.023624 5.451169 10.113398 23 Ag 5.485134 9.580019 8.438236 8.461916 6.348572 24 Ag 3.091328 7.092389 5.452435 5.489012 7.124760 25 Ag 3.091328 5.489012 3.091328 3.155394 8.978237 26 Ag 5.485134 5.451169 3.023624 3.089094 11.494666 27 Ag 5.447264 11.543463 9.577798 8.437418 9.582431 28 Ag 3.023624 9.580019 7.089389 5.451169 10.113398 29 Ag 3.023624 8.461916 5.485134 3.089094 11.494666 30 Ag 5.447264 8.437418 5.447264 3.021340 13.551604 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.114713 0.000000 18 Ag 6.348572 3.233859 0.000000 19 Ag 4.573367 7.124760 10.113398 0.000000 20 Ag 3.233859 4.489909 7.124760 3.233859 0.000000 21 Ag 4.489909 3.233859 4.573367 6.348572 3.114713 22 Ag 7.124760 4.573367 3.233859 9.582431 6.348572 23 Ag 7.124760 8.978237 11.494666 3.114713 4.489909 24 Ag 6.348572 7.071478 8.978237 4.489909 3.114713 25 Ag 7.071478 6.348572 7.124760 7.071478 4.404870 26 Ag 8.978237 7.124760 6.348572 10.075933 7.071478 27 Ag 10.113398 11.494666 13.551604 6.348572 7.124760 28 Ag 9.582431 10.075933 11.494666 7.124760 6.348572 29 Ag 10.075933 9.582431 10.113398 8.978237 7.071478 30 Ag 11.494666 10.113398 9.582431 11.494666 8.978237 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.233859 0.000000 23 Ag 7.071478 10.075933 0.000000 24 Ag 4.404870 7.071478 3.233859 0.000000 25 Ag 3.114713 4.489909 6.348572 3.114713 0.000000 26 Ag 4.489909 3.114713 9.582431 6.348572 3.233859 27 Ag 8.978237 11.494666 3.233859 4.573367 7.124760 28 Ag 7.071478 8.978237 4.573367 3.233859 4.489909 29 Ag 6.348572 7.124760 7.124760 4.489909 3.233859 30 Ag 7.124760 6.348572 10.113398 7.124760 4.573367 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.113398 0.000000 28 Ag 7.124760 3.233859 0.000000 29 Ag 4.573367 6.348572 3.114713 0.000000 30 Ag 3.233859 9.582431 6.348572 3.233859 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 63.2522 Ag2-Ag10-Ag4= 63.2522 Ag3-Ag10-Ag4= 95.7317 Ag2-Ag10-Ag5= 95.7317 Ag3-Ag10-Ag5= 63.2522 Ag4-Ag10-Ag5= 63.2522 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.808481 2 47 10471001 1.557357 1.557357 2.696604 3 47 10471001 -1.557357 1.557357 2.696604 4 47 10471001 1.557357 -1.557357 2.696604 5 47 10471001 -1.557357 -1.557357 2.696604 6 47 10471001 3.238298 3.238298 0.704167 7 47 10471001 0.000000 3.238298 0.704167 8 47 10471001 -3.238298 3.238298 0.704167 9 47 10471001 3.238298 0.000000 0.704167 10 47 10471001 0.000000 0.000000 0.704167 11 47 10471001 -3.238298 0.000000 0.704167 12 47 10471001 3.238298 -3.238298 0.704167 13 47 10471001 0.000000 -3.238298 0.704167 14 47 10471001 -3.238298 -3.238298 0.704167 15 47 10471001 4.791215 4.791215 -1.370775 16 47 10471001 4.791215 1.557357 -1.370775 17 47 10471001 4.791215 -1.557357 -1.370775 18 47 10471001 4.791215 -4.791215 -1.370775 19 47 10471001 1.557357 4.791215 -1.370775 20 47 10471001 1.557357 1.557357 -1.370775 21 47 10471001 1.557357 -1.557357 -1.370775 22 47 10471001 1.557357 -4.791215 -1.370775 23 47 10471001 -1.557357 4.791215 -1.370775 24 47 10471001 -1.557357 1.557357 -1.370775 25 47 10471001 -1.557357 -1.557357 -1.370775 26 47 10471001 -1.557357 -4.791215 -1.370775 27 47 10471001 -4.791215 4.791215 -1.370775 28 47 10471001 -4.791215 1.557357 -1.370775 29 47 10471001 -4.791215 -1.557357 -1.370775 30 47 10471001 -4.791215 -4.791215 -1.370775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0130444 0.0130444 0.0085743 Leave Link 202 at Sun Jul 27 13:04:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15699.5268877447 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 13:04:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26995 LenP2D= 94770. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 13:05:49 2008, MaxMem= 1009254400 cpu: 149.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 13:06:00 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?C) (?D) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?H) (?F) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?H) (?F) (?G) (?H) (?H) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?G) (?K) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?G) (?G) (?K) (?K) (?G) (?J) (?G) (?J) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?J) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?J) (?K) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?G) (?J) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?J) (?G) (?G) (?K) (?J) (?K) (?K) (?K) (?G) (?J) (?G) (?J) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?J) (?J) (?J) (?K) (?K) (A1) (?I) (?I) (B1) (?K) (?K) (?I) (?I) (?K) (B1) (A1) (?I) (?I) (E) (E) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29851.6744979272 Leave Link 401 at Sun Jul 27 13:07:01 2008, MaxMem= 1009254400 cpu: 99.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27420848520 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27420848520 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.41D-04 MaxDP=1.27D-01 OVMax= 3.56D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.24D-04 CP: 1.00D+00 E= -4347.27437346881 Delta-E= -0.000164983612 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27437346881 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.263D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.263D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=2.71D-02 DE=-1.65D-04 OVMax= 2.47D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 6.61D-05 CP: 1.00D+00 9.27D-01 E= -4347.27438733413 Delta-E= -0.000013865316 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27438733413 IErMin= 3 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.349D+00 0.668D+00 Coeff: -0.175D-01 0.349D+00 0.668D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.27D-03 DE=-1.39D-05 OVMax= 7.19D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 9.44D-01 9.78D-01 E= -4347.27439075725 Delta-E= -0.000003423123 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27439075725 IErMin= 4 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.174D+00 0.210D+00 0.963D+00 Coeff: 0.119D-02-0.174D+00 0.210D+00 0.963D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.85D-03 DE=-3.42D-06 OVMax= 9.55D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.66D-06 CP: 1.00D+00 9.40D-01 1.07D+00 1.11D+00 E= -4347.27439262724 Delta-E= -0.000001869994 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27439262724 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.105D+00-0.618D-01 0.286D+00 0.877D+00 Coeff: 0.285D-02-0.105D+00-0.618D-01 0.286D+00 0.877D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=2.29D-04 DE=-1.87D-06 OVMax= 4.40D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27439304058 Delta-E= -0.000000413340 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27439304058 IErMin= 6 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 5.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.342D-01-0.523D-01-0.189D+00 0.530D-01 0.115D+01 Coeff: -0.886D-04 0.342D-01-0.523D-01-0.189D+00 0.530D-01 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=9.92D-04 DE=-4.13D-07 OVMax= 2.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 9.43D-01 1.05D+00 1.29D+00 1.61D+00 CP: 1.36D+00 E= -4347.27439316894 Delta-E= -0.000000128355 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27439316894 IErMin= 7 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-03 0.359D-01-0.460D-02-0.112D+00-0.153D+00 0.256D+00 Coeff-Com: 0.978D+00 Coeff: -0.803D-03 0.359D-01-0.460D-02-0.112D+00-0.153D+00 0.256D+00 Coeff: 0.978D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.18D-04 DE=-1.28D-07 OVMax= 1.36D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.71D+00 CP: 1.58D+00 1.60D+00 E= -4347.27439319336 Delta-E= -0.000000024425 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27439319336 IErMin= 8 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 7.89D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-04-0.451D-02 0.113D-01 0.335D-01-0.297D-01-0.232D+00 Coeff-Com: 0.118D+00 0.110D+01 Coeff: -0.758D-04-0.451D-02 0.113D-01 0.335D-01-0.297D-01-0.232D+00 Coeff: 0.118D+00 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.89D-07 MaxDP=1.20D-04 DE=-2.44D-08 OVMax= 1.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.47D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.74D+00 CP: 1.58D+00 2.13D+00 1.63D+00 E= -4347.27439321003 Delta-E= -0.000000016666 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27439321003 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 7.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.153D-01 0.631D-02 0.542D-01 0.491D-01-0.186D+00 Coeff-Com: -0.347D+00 0.544D+00 0.895D+00 Coeff: 0.271D-03-0.153D-01 0.631D-02 0.542D-01 0.491D-01-0.186D+00 Coeff: -0.347D+00 0.544D+00 0.895D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=1.18D-04 DE=-1.67D-08 OVMax= 9.43D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 9.42D-01 1.04D+00 1.28D+00 1.75D+00 CP: 1.60D+00 2.43D+00 2.28D+00 1.41D+00 E= -4347.27439321043 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 9.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.27439321043 IErMin=10 ErrMin= 9.05D-07 ErrMax= 9.05D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 4.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-07 0.319D-02-0.345D-02-0.200D-01 0.538D-02 0.107D+00 Coeff-Com: -0.186D-02-0.425D+00-0.218D+00 0.155D+01 Coeff: -0.588D-07 0.319D-02-0.345D-02-0.200D-01 0.538D-02 0.107D+00 Coeff: -0.186D-02-0.425D+00-0.218D+00 0.155D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=9.03D-05 DE=-3.97D-10 OVMax= 1.11D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.58D+00 2.65D+00 2.80D+00 2.33D+00 2.07D+00 E= -4347.27439322156 Delta-E= -0.000000011136 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27439322156 IErMin=11 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.687D-02-0.271D-02-0.233D-01-0.233D-01 0.648D-01 Coeff-Com: 0.167D+00-0.171D+00-0.542D+00-0.403D-01 0.156D+01 Coeff: -0.127D-03 0.687D-02-0.271D-02-0.233D-01-0.233D-01 0.648D-01 Coeff: 0.167D+00-0.171D+00-0.542D+00-0.403D-01 0.156D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=7.75D-05 DE=-1.11D-08 OVMax= 1.06D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.56D+00 2.86D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.18D+00 E= -4347.27439322645 Delta-E= -0.000000004886 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27439322645 IErMin=12 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-05-0.137D-02 0.141D-02 0.771D-02-0.120D-02-0.404D-01 Coeff-Com: -0.738D-02 0.173D+00 0.353D-01-0.538D+00 0.999D-01 0.127D+01 Coeff: 0.661D-05-0.137D-02 0.141D-02 0.771D-02-0.120D-02-0.404D-01 Coeff: -0.738D-02 0.173D+00 0.353D-01-0.538D+00 0.999D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=4.03D-05 DE=-4.89D-09 OVMax= 5.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.56D+00 2.96D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.97D+00 2.01D+00 E= -4347.27439322552 Delta-E= 0.000000000924 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.27439322645 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.197D-02 0.123D-02 0.670D-02 0.613D-02-0.231D-01 Coeff-Com: -0.426D-01 0.787D-01 0.140D+00-0.107D+00-0.378D+00 0.302D+00 Coeff-Com: 0.102D+01 Coeff: 0.325D-04-0.197D-02 0.123D-02 0.670D-02 0.613D-02-0.231D-01 Coeff: -0.426D-01 0.787D-01 0.140D+00-0.107D+00-0.378D+00 0.302D+00 Coeff: 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.30D-05 DE= 9.24D-10 OVMax= 1.70D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.56D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.37D+00 1.32D+00 E= -4347.27439322931 Delta-E= -0.000000003783 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.27439322931 IErMin=14 ErrMin= 7.49D-08 ErrMax= 7.49D-08 EMaxC= 1.00D-01 BMatC= 6.14D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.264D-03-0.247D-03-0.173D-02 0.833D-03 0.724D-02 Coeff-Com: 0.252D-02-0.363D-01-0.124D-01 0.126D+00-0.201D-01-0.266D+00 Coeff-Com: -0.897D-01 0.129D+01 Coeff: -0.113D-05 0.264D-03-0.247D-03-0.173D-02 0.833D-03 0.724D-02 Coeff: 0.252D-02-0.363D-01-0.124D-01 0.126D+00-0.201D-01-0.266D+00 Coeff: -0.897D-01 0.129D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=1.02D-05 DE=-3.78D-09 OVMax= 4.81D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.56D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.47D+00 1.40D+00 1.33D+00 E= -4347.27439322271 Delta-E= 0.000000006599 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.27439322931 IErMin=15 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 6.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-05 0.447D-03-0.317D-03-0.160D-02-0.114D-02 0.546D-02 Coeff-Com: 0.970D-02-0.212D-01-0.339D-01 0.375D-01 0.906D-01-0.107D+00 Coeff-Com: -0.268D+00 0.239D+00 0.105D+01 Coeff: -0.697D-05 0.447D-03-0.317D-03-0.160D-02-0.114D-02 0.546D-02 Coeff: 0.970D-02-0.212D-01-0.339D-01 0.375D-01 0.906D-01-0.107D+00 Coeff: -0.268D+00 0.239D+00 0.105D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.26D-06 DE= 6.60D-09 OVMax= 1.75D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.27D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.56D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.50D+00 1.43D+00 1.45D+00 1.42D+00 E= -4347.27439323464 Delta-E= -0.000000011933 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.27439323464 IErMin=16 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-06 0.425D-05 0.358D-04 0.149D-03-0.356D-03-0.955D-03 Coeff-Com: 0.751D-03 0.604D-02-0.122D-02-0.286D-01 0.204D-01 0.546D-01 Coeff-Com: -0.191D-01-0.265D+00 0.289D-01 0.120D+01 Coeff: -0.892D-06 0.425D-05 0.358D-04 0.149D-03-0.356D-03-0.955D-03 Coeff: 0.751D-03 0.604D-02-0.122D-02-0.286D-01 0.204D-01 0.546D-01 Coeff: -0.191D-01-0.265D+00 0.289D-01 0.120D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=8.74D-07 DE=-1.19D-08 OVMax= 8.13D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27439323 A.U. after 16 cycles Convg = 0.6885D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635078697934D+03 PE=-4.082801719667D+04 EE= 1.914613721776D+04 Leave Link 502 at Sun Jul 27 14:27:35 2008, MaxMem= 1009254400 cpu: 9597.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 26995 LenP2D= 94770. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 14:29:46 2008, MaxMem= 1009254400 cpu: 236.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 14:29:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 14:49:58 2008, MaxMem= 1009254400 cpu: 2369.7 (Enter /share/apps//g03/l716.exe) Dipole = 3.12638804D-12 9.94759830D-13-7.09082522D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.003318155 2 47 -0.003803664 -0.007867902 -0.004708903 3 47 -0.003803664 0.007867902 -0.004708903 4 47 0.003803664 -0.007867902 -0.004708903 5 47 0.003803664 0.007867902 -0.004708903 6 47 0.001541415 0.001378364 -0.000753277 7 47 -0.001307358 0.000000000 0.003063568 8 47 0.001541415 -0.001378364 -0.000753277 9 47 0.000000000 -0.002194608 0.002484241 10 47 0.000000000 0.000000000 0.009851943 11 47 0.000000000 0.002194608 0.002484241 12 47 -0.001541415 0.001378364 -0.000753277 13 47 0.001307358 0.000000000 0.003063568 14 47 -0.001541415 -0.001378364 -0.000753277 15 47 0.003511577 0.001294443 -0.001028035 16 47 0.002967270 -0.001582241 -0.000792023 17 47 -0.002967270 -0.001582241 -0.000792023 18 47 -0.003511577 0.001294443 -0.001028035 19 47 0.002934250 0.000999145 0.000545959 20 47 0.004070894 -0.001305903 0.002328928 21 47 -0.004070894 -0.001305903 0.002328928 22 47 -0.002934250 0.000999145 0.000545959 23 47 0.002934250 -0.000999145 0.000545959 24 47 0.004070894 0.001305903 0.002328928 25 47 -0.004070894 0.001305903 0.002328928 26 47 -0.002934250 -0.000999145 0.000545959 27 47 0.003511577 -0.001294443 -0.001028035 28 47 0.002967270 0.001582241 -0.000792023 29 47 -0.002967270 0.001582241 -0.000792023 30 47 -0.003511577 -0.001294443 -0.001028035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851943 RMS 0.002996698 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.003318( 61) 2 Ag -0.003804( 2) -0.007868( 32) -0.004709( 62) 3 Ag -0.003804( 3) 0.007868( 33) -0.004709( 63) 4 Ag 0.003804( 4) -0.007868( 34) -0.004709( 64) 5 Ag 0.003804( 5) 0.007868( 35) -0.004709( 65) 6 Ag 0.001541( 6) 0.001378( 36) -0.000753( 66) 7 Ag -0.001307( 7) 0.000000( 37) 0.003064( 67) 8 Ag 0.001541( 8) -0.001378( 38) -0.000753( 68) 9 Ag 0.000000( 9) -0.002195( 39) 0.002484( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009852( 70) 11 Ag 0.000000( 11) 0.002195( 41) 0.002484( 71) 12 Ag -0.001541( 12) 0.001378( 42) -0.000753( 72) 13 Ag 0.001307( 13) 0.000000( 43) 0.003064( 73) 14 Ag -0.001541( 14) -0.001378( 44) -0.000753( 74) 15 Ag 0.003512( 15) 0.001294( 45) -0.001028( 75) 16 Ag 0.002967( 16) -0.001582( 46) -0.000792( 76) 17 Ag -0.002967( 17) -0.001582( 47) -0.000792( 77) 18 Ag -0.003512( 18) 0.001294( 48) -0.001028( 78) 19 Ag 0.002934( 19) 0.000999( 49) 0.000546( 79) 20 Ag 0.004071( 20) -0.001306( 50) 0.002329( 80) 21 Ag -0.004071( 21) -0.001306( 51) 0.002329( 81) 22 Ag -0.002934( 22) 0.000999( 52) 0.000546( 82) 23 Ag 0.002934( 23) -0.000999( 53) 0.000546( 83) 24 Ag 0.004071( 24) 0.001306( 54) 0.002329( 84) 25 Ag -0.004071( 25) 0.001306( 55) 0.002329( 85) 26 Ag -0.002934( 26) -0.000999( 56) 0.000546( 86) 27 Ag 0.003512( 27) -0.001294( 57) -0.001028( 87) 28 Ag 0.002967( 28) 0.001582( 58) -0.000792( 88) 29 Ag -0.002967( 29) 0.001582( 59) -0.000792( 89) 30 Ag -0.003512( 30) -0.001294( 60) -0.001028( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009851943 RMS 0.002996698 Leave Link 716 at Sun Jul 27 14:50:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 5 9 10 The second derivative matrix: a x b y d a 7.61337 x -0.31368 2.10756 b -3.35898 0.01130 2.99949 y -0.60535 -2.36657 -0.79474 4.35656 d -0.20321 0.47093 -0.82686 0.38109 1.90398 c 0.62801 0.95480 0.77068 -2.50416 -0.20028 c c 1.79117 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.94298 0.01976 -0.01390 0.00000 -0.01390 2.92907 x 3.99087 -0.01884 0.03181 0.00000 0.03181 4.02268 b 6.11950 -0.00468 -0.02773 0.00000 -0.02773 6.09176 y 7.75603 0.01793 0.05534 0.00000 0.05534 7.81137 d 9.05408 -0.02463 -0.02442 0.00000 -0.02442 9.02967 c 11.67710 0.00422 0.07495 0.00000 0.07495 11.75205 Item Value Threshold Converged? Maximum Force 0.024632 0.000450 NO RMS Force 0.016898 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-1.097496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 14:50:22 2008, MaxMem= 1009254400 cpu: 5.1 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.549999 -1.549999 2.128708 3 3 Ag 0 -1.549999 1.549999 2.128708 4 4 Ag 0 1.549999 -1.549999 2.128708 5 5 Ag 0 1.549999 1.549999 2.128708 6 6 Ag 0 -3.223622 -3.223622 4.133599 7 7 Ag 0 -3.223622 0.000000 4.133599 8 8 Ag 0 -3.223622 3.223622 4.133599 9 9 Ag 0 0.000000 -3.223622 4.133599 10 10 Ag 0 0.000000 0.000000 4.133599 11 11 Ag 0 0.000000 3.223622 4.133599 12 12 Ag 0 3.223622 -3.223622 4.133599 13 13 Ag 0 3.223622 0.000000 4.133599 14 14 Ag 0 3.223622 3.223622 4.133599 15 15 Ag 0 -4.778293 -4.778293 6.218916 16 16 Ag 0 -1.549999 -4.778293 6.218916 17 17 Ag 0 1.549999 -4.778293 6.218916 18 18 Ag 0 4.778293 -4.778293 6.218916 19 19 Ag 0 -4.778293 -1.549999 6.218916 20 20 Ag 0 -1.549999 -1.549999 6.218916 21 21 Ag 0 1.549999 -1.549999 6.218916 22 22 Ag 0 4.778293 -1.549999 6.218916 23 23 Ag 0 -4.778293 1.549999 6.218916 24 24 Ag 0 -1.549999 1.549999 6.218916 25 25 Ag 0 1.549999 1.549999 6.218916 26 26 Ag 0 4.778293 1.549999 6.218916 27 27 Ag 0 -4.778293 4.778293 6.218916 28 28 Ag 0 -1.549999 4.778293 6.218916 29 29 Ag 0 1.549999 4.778293 6.218916 30 30 Ag 0 4.778293 4.778293 6.218916 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.549999 -1.549999 2.128708 3 47 10471001 -1.549999 1.549999 2.128708 4 47 10471001 1.549999 -1.549999 2.128708 5 47 10471001 1.549999 1.549999 2.128708 6 47 10471001 -3.223622 -3.223622 4.133599 7 47 10471001 -3.223622 0.000000 4.133599 8 47 10471001 -3.223622 3.223622 4.133599 9 47 10471001 0.000000 -3.223622 4.133599 10 47 10471001 0.000000 0.000000 4.133599 11 47 10471001 0.000000 3.223622 4.133599 12 47 10471001 3.223622 -3.223622 4.133599 13 47 10471001 3.223622 0.000000 4.133599 14 47 10471001 3.223622 3.223622 4.133599 15 47 10471001 -4.778293 -4.778293 6.218916 16 47 10471001 -1.549999 -4.778293 6.218916 17 47 10471001 1.549999 -4.778293 6.218916 18 47 10471001 4.778293 -4.778293 6.218916 19 47 10471001 -4.778293 -1.549999 6.218916 20 47 10471001 -1.549999 -1.549999 6.218916 21 47 10471001 1.549999 -1.549999 6.218916 22 47 10471001 4.778293 -1.549999 6.218916 23 47 10471001 -4.778293 1.549999 6.218916 24 47 10471001 -1.549999 1.549999 6.218916 25 47 10471001 1.549999 1.549999 6.218916 26 47 10471001 4.778293 1.549999 6.218916 27 47 10471001 -4.778293 4.778293 6.218916 28 47 10471001 -1.549999 4.778293 6.218916 29 47 10471001 1.549999 4.778293 6.218916 30 47 10471001 4.778293 4.778293 6.218916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.055552 0.000000 3 Ag 3.055552 3.099999 0.000000 4 Ag 3.055552 3.099999 4.384060 0.000000 5 Ag 3.055552 4.384060 3.099999 3.099999 0.000000 6 Ag 6.153870 3.101872 5.441328 5.441328 7.042336 7 Ag 5.241982 3.036955 3.036955 5.404585 5.404585 8 Ag 6.153870 5.441328 3.101872 7.042336 5.441328 9 Ag 5.241982 3.036955 5.404585 3.036955 5.404585 10 Ag 4.133599 2.970620 2.970620 2.970620 2.970620 11 Ag 5.241982 5.404585 3.036955 5.404585 3.036955 12 Ag 6.153870 5.441328 7.042336 3.101872 5.441328 13 Ag 5.241982 5.404585 5.404585 3.036955 3.036955 14 Ag 6.153870 7.042336 5.441328 5.441328 3.101872 15 Ag 9.183632 6.129728 8.197498 8.197498 9.839938 16 Ag 7.994342 5.210728 7.535057 6.063141 8.147827 17 Ag 7.994342 6.063141 8.147827 5.210728 7.535057 18 Ag 9.183632 8.197498 9.839938 6.129728 8.197498 19 Ag 7.994342 5.210728 6.063141 7.535057 8.147827 20 Ag 6.593930 4.090208 5.132231 5.132231 5.995814 21 Ag 6.593930 5.132231 5.995814 4.090208 5.132231 22 Ag 7.994342 7.535057 8.147827 5.210728 6.063141 23 Ag 7.994342 6.063141 5.210728 8.147827 7.535057 24 Ag 6.593930 5.132231 4.090208 5.995814 5.132231 25 Ag 6.593930 5.995814 5.132231 5.132231 4.090208 26 Ag 7.994342 8.147827 7.535057 6.063141 5.210728 27 Ag 9.183632 8.197498 6.129728 9.839938 8.197498 28 Ag 7.994342 7.535057 5.210728 8.147827 6.063141 29 Ag 7.994342 8.147827 6.063141 7.535057 5.210728 30 Ag 9.183632 9.839938 8.197498 8.197498 6.129728 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.223622 0.000000 8 Ag 6.447243 3.223622 0.000000 9 Ag 3.223622 4.558889 7.208237 0.000000 10 Ag 4.558889 3.223622 4.558889 3.223622 0.000000 11 Ag 7.208237 4.558889 3.223622 6.447243 3.223622 12 Ag 6.447243 7.208237 9.117779 3.223622 4.558889 13 Ag 7.208237 6.447243 7.208237 4.558889 3.223622 14 Ag 9.117779 7.208237 6.447243 7.208237 4.558889 15 Ag 3.030273 5.440371 8.414047 5.440371 7.071967 16 Ag 3.092986 5.475550 8.436836 3.027879 5.439038 17 Ag 5.436268 7.068811 9.548123 3.027879 5.439038 18 Ag 8.414047 9.550459 11.506947 5.440371 7.071967 19 Ag 3.092986 3.027879 5.436268 5.475550 5.439038 20 Ag 3.154452 3.090640 5.471473 3.090640 3.025482 21 Ag 5.471473 5.434933 7.065654 3.090640 3.025482 22 Ag 8.436836 8.413185 9.548123 5.475550 5.439038 23 Ag 5.436268 3.027879 3.092986 7.068811 5.439038 24 Ag 5.471473 3.090640 3.154452 5.434933 3.025482 25 Ag 7.065654 5.434933 5.471473 5.434933 3.025482 26 Ag 9.548123 8.413185 8.436836 7.068811 5.439038 27 Ag 8.414047 5.440371 3.030273 9.550459 7.071967 28 Ag 8.436836 5.475550 3.092986 8.413185 5.439038 29 Ag 9.548123 7.068811 5.436268 8.413185 5.439038 30 Ag 11.506947 9.550459 8.414047 9.550459 7.071967 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.208237 0.000000 13 Ag 4.558889 3.223622 0.000000 14 Ag 3.223622 6.447243 3.223622 0.000000 15 Ag 9.550459 8.414047 9.550459 11.506947 0.000000 16 Ag 8.413185 5.436268 7.068811 9.548123 3.228294 17 Ag 8.413185 3.092986 5.475550 8.436836 6.328293 18 Ag 9.550459 3.030273 5.440371 8.414047 9.556587 19 Ag 7.068811 8.436836 8.413185 9.548123 3.228294 20 Ag 5.434933 5.471473 5.434933 7.065654 4.565497 21 Ag 5.434933 3.154452 3.090640 5.471473 7.104166 22 Ag 7.068811 3.092986 3.027879 5.436268 10.087132 23 Ag 5.475550 9.548123 8.413185 8.436836 6.328293 24 Ag 3.090640 7.065654 5.434933 5.471473 7.104166 25 Ag 3.090640 5.471473 3.090640 3.154452 8.949557 26 Ag 5.475550 5.436268 3.027879 3.092986 11.461921 27 Ag 5.440371 11.506947 9.550459 8.414047 9.556587 28 Ag 3.027879 9.548123 7.068811 5.436268 10.087132 29 Ag 3.027879 8.436836 5.475550 3.092986 11.461921 30 Ag 5.440371 8.414047 5.440371 3.030273 13.515054 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.099999 0.000000 18 Ag 6.328293 3.228294 0.000000 19 Ag 4.565497 7.104166 10.087132 0.000000 20 Ag 3.228294 4.475698 7.104166 3.228294 0.000000 21 Ag 4.475698 3.228294 4.565497 6.328293 3.099999 22 Ag 7.104166 4.565497 3.228294 9.556587 6.328293 23 Ag 7.104166 8.949557 11.461921 3.099999 4.475698 24 Ag 6.328293 7.046792 8.949557 4.475698 3.099999 25 Ag 7.046792 6.328293 7.104166 7.046792 4.384060 26 Ag 8.949557 7.104166 6.328293 10.046807 7.046792 27 Ag 10.087132 11.461921 13.515054 6.328293 7.104166 28 Ag 9.556587 10.046807 11.461921 7.104166 6.328293 29 Ag 10.046807 9.556587 10.087132 8.949557 7.046792 30 Ag 11.461921 10.087132 9.556587 11.461921 8.949557 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.228294 0.000000 23 Ag 7.046792 10.046807 0.000000 24 Ag 4.384060 7.046792 3.228294 0.000000 25 Ag 3.099999 4.475698 6.328293 3.099999 0.000000 26 Ag 4.475698 3.099999 9.556587 6.328293 3.228294 27 Ag 8.949557 11.461921 3.228294 4.565497 7.104166 28 Ag 7.046792 8.949557 4.565497 3.228294 4.475698 29 Ag 6.328293 7.104166 7.104166 4.475698 3.228294 30 Ag 7.104166 6.328293 10.087132 7.104166 4.565497 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.087132 0.000000 28 Ag 7.104166 3.228294 0.000000 29 Ag 4.565497 6.328293 3.099999 0.000000 30 Ag 3.228294 9.556587 6.328293 3.228294 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 62.903 Ag2-Ag10-Ag4= 62.903 Ag3-Ag10-Ag4= 95.1062 Ag2-Ag10-Ag5= 95.1062 Ag3-Ag10-Ag5= 62.903 Ag4-Ag10-Ag5= 62.903 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.840663 2 47 10471001 1.549999 1.549999 2.711954 3 47 10471001 -1.549999 1.549999 2.711954 4 47 10471001 1.549999 -1.549999 2.711954 5 47 10471001 -1.549999 -1.549999 2.711954 6 47 10471001 3.223622 3.223622 0.707064 7 47 10471001 0.000000 3.223622 0.707064 8 47 10471001 -3.223622 3.223622 0.707064 9 47 10471001 3.223622 0.000000 0.707064 10 47 10471001 0.000000 0.000000 0.707064 11 47 10471001 -3.223622 0.000000 0.707064 12 47 10471001 3.223622 -3.223622 0.707064 13 47 10471001 0.000000 -3.223622 0.707064 14 47 10471001 -3.223622 -3.223622 0.707064 15 47 10471001 4.778293 4.778293 -1.378253 16 47 10471001 4.778293 1.549999 -1.378253 17 47 10471001 4.778293 -1.549999 -1.378253 18 47 10471001 4.778293 -4.778293 -1.378253 19 47 10471001 1.549999 4.778293 -1.378253 20 47 10471001 1.549999 1.549999 -1.378253 21 47 10471001 1.549999 -1.549999 -1.378253 22 47 10471001 1.549999 -4.778293 -1.378253 23 47 10471001 -1.549999 4.778293 -1.378253 24 47 10471001 -1.549999 1.549999 -1.378253 25 47 10471001 -1.549999 -1.549999 -1.378253 26 47 10471001 -1.549999 -4.778293 -1.378253 27 47 10471001 -4.778293 4.778293 -1.378253 28 47 10471001 -4.778293 1.549999 -1.378253 29 47 10471001 -4.778293 -1.549999 -1.378253 30 47 10471001 -4.778293 -4.778293 -1.378253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0130742 0.0130742 0.0086317 Leave Link 202 at Sun Jul 27 14:50:34 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15722.9713689606 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 14:50:44 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27027 LenP2D= 94858. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 14:52:11 2008, MaxMem= 1009254400 cpu: 150.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 14:52:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?E) (?C) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?H) (?F) (?F) (?F) (?H) (?G) (?G) (?H) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?F) (?H) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?H) (?F) (?G) (?H) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?J) (?J) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?G) (?K) (?K) (?K) (?G) (?K) (?K) (?K) (?G) (?G) (?G) (?K) (?K) (?J) (?G) (?G) (?J) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?J) (?J) (?K) (?G) (?K) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?G) (?J) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?J) (?G) (?K) (?G) (?K) (?J) (?K) (?K) (?G) (?J) (?G) (?J) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?G) (?J) (?K) (?G) (?K) (?J) (?K) (?K) (?G) (?J) (?J) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (?K) (?K) (?I) (?I) (?K) (B1) (A1) (?I) (?I) (E) (E) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29817.1315680577 Leave Link 401 at Sun Jul 27 14:53:24 2008, MaxMem= 1009254400 cpu: 101.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27530108617 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27530108617 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.48D-04 MaxDP=1.28D-01 OVMax= 3.59D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.29D-04 CP: 1.00D+00 E= -4347.27546711955 Delta-E= -0.000166033384 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27546711955 IErMin= 2 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.01D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.255D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=2.81D-02 DE=-1.66D-04 OVMax= 2.46D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 6.81D-05 CP: 1.00D+00 9.28D-01 E= -4347.27548091944 Delta-E= -0.000013799890 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27548091944 IErMin= 3 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.355D+00 0.662D+00 Coeff: -0.174D-01 0.355D+00 0.662D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.15D-03 DE=-1.38D-05 OVMax= 7.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 9.44D-01 9.80D-01 E= -4347.27548438823 Delta-E= -0.000003468780 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27548438823 IErMin= 4 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.171D+00 0.204D+00 0.966D+00 Coeff: 0.108D-02-0.171D+00 0.204D+00 0.966D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.85D-03 DE=-3.47D-06 OVMax= 9.41D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.81D-06 CP: 1.00D+00 9.40D-01 1.07D+00 1.11D+00 E= -4347.27548624582 Delta-E= -0.000001857592 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27548624582 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.106D+00-0.627D-01 0.289D+00 0.877D+00 Coeff: 0.280D-02-0.106D+00-0.627D-01 0.289D+00 0.877D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=2.30D-04 DE=-1.86D-06 OVMax= 4.29D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 9.40D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27548665766 Delta-E= -0.000000411845 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27548665766 IErMin= 6 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-04 0.324D-01-0.500D-01-0.184D+00 0.519D-01 0.115D+01 Coeff: -0.525D-04 0.324D-01-0.500D-01-0.184D+00 0.519D-01 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=9.95D-04 DE=-4.12D-07 OVMax= 2.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 9.43D-01 1.05D+00 1.29D+00 1.60D+00 CP: 1.35D+00 E= -4347.27548678314 Delta-E= -0.000000125478 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27548678314 IErMin= 7 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03 0.355D-01-0.349D-02-0.111D+00-0.154D+00 0.253D+00 Coeff-Com: 0.982D+00 Coeff: -0.781D-03 0.355D-01-0.349D-02-0.111D+00-0.154D+00 0.253D+00 Coeff: 0.982D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.19D-04 DE=-1.25D-07 OVMax= 1.30D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.71D+00 CP: 1.57D+00 1.60D+00 E= -4347.27548680526 Delta-E= -0.000000022123 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27548680526 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-04-0.417D-02 0.104D-01 0.322D-01-0.284D-01-0.226D+00 Coeff-Com: 0.113D+00 0.110D+01 Coeff: -0.753D-04-0.417D-02 0.104D-01 0.322D-01-0.284D-01-0.226D+00 Coeff: 0.113D+00 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=1.11D-04 DE=-2.21D-08 OVMax= 1.14D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.57D+00 2.10D+00 1.61D+00 E= -4347.27548682356 Delta-E= -0.000000018303 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27548682356 IErMin= 9 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 7.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.147D-01 0.549D-02 0.526D-01 0.483D-01-0.181D+00 Coeff-Com: -0.340D+00 0.546D+00 0.882D+00 Coeff: 0.254D-03-0.147D-01 0.549D-02 0.526D-01 0.483D-01-0.181D+00 Coeff: -0.340D+00 0.546D+00 0.882D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=1.14D-04 DE=-1.83D-08 OVMax= 8.38D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 9.42D-01 1.04D+00 1.28D+00 1.75D+00 CP: 1.58D+00 2.38D+00 2.23D+00 1.38D+00 E= -4347.27548682139 Delta-E= 0.000000002179 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27548682356 IErMin=10 ErrMin= 8.54D-07 ErrMax= 8.54D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-05 0.260D-02-0.288D-02-0.174D-01 0.535D-02 0.964D-01 Coeff-Com: -0.647D-02-0.397D+00-0.184D+00 0.150D+01 Coeff: 0.622D-05 0.260D-02-0.288D-02-0.174D-01 0.535D-02 0.964D-01 Coeff: -0.647D-02-0.397D+00-0.184D+00 0.150D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=8.10D-05 DE= 2.18D-09 OVMax= 9.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.56D+00 2.57D+00 2.69D+00 2.24D+00 2.02D+00 E= -4347.27548683000 Delta-E= -0.000000008611 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27548683000 IErMin=11 ErrMin= 5.22D-07 ErrMax= 5.22D-07 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.649D-02-0.232D-02-0.222D-01-0.224D-01 0.620D-01 Coeff-Com: 0.161D+00-0.171D+00-0.524D+00-0.446D-01 0.156D+01 Coeff: -0.117D-03 0.649D-02-0.232D-02-0.222D-01-0.224D-01 0.620D-01 Coeff: 0.161D+00-0.171D+00-0.524D+00-0.446D-01 0.156D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=6.96D-05 DE=-8.61D-09 OVMax= 9.48D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.55D+00 2.75D+00 3.00D+00 2.94D+00 3.00D+00 CP: 2.18D+00 E= -4347.27548682869 Delta-E= 0.000000001306 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.27548683000 IErMin=12 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-05-0.129D-02 0.127D-02 0.735D-02-0.939D-03-0.391D-01 Coeff-Com: -0.747D-02 0.173D+00 0.285D-01-0.541D+00 0.848D-01 0.129D+01 Coeff: 0.559D-05-0.129D-02 0.127D-02 0.735D-02-0.939D-03-0.391D-01 Coeff: -0.747D-02 0.173D+00 0.285D-01-0.541D+00 0.848D-01 0.129D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=3.91D-05 DE= 1.31D-09 OVMax= 5.00D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.85D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.35D+00 E= -4347.27548681693 Delta-E= 0.000000011765 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.27548683000 IErMin=13 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-04-0.194D-02 0.114D-02 0.666D-02 0.627D-02-0.230D-01 Coeff-Com: -0.432D-01 0.815D-01 0.139D+00-0.102D+00-0.400D+00 0.304D+00 Coeff-Com: 0.103D+01 Coeff: 0.315D-04-0.194D-02 0.114D-02 0.666D-02 0.627D-02-0.230D-01 Coeff: -0.432D-01 0.815D-01 0.139D+00-0.102D+00-0.400D+00 0.304D+00 Coeff: 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.31D-05 DE= 1.18D-08 OVMax= 1.74D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.64D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.89D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.90D+00 1.35D+00 E= -4347.27548681749 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.27548683000 IErMin=14 ErrMin= 7.61D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-05 0.264D-03-0.227D-03-0.174D-02 0.768D-03 0.729D-02 Coeff-Com: 0.286D-02-0.376D-01-0.135D-01 0.132D+00-0.135D-01-0.282D+00 Coeff-Com: -0.106D+00 0.131D+01 Coeff: -0.115D-05 0.264D-03-0.227D-03-0.174D-02 0.768D-03 0.729D-02 Coeff: 0.286D-02-0.376D-01-0.135D-01 0.132D+00-0.135D-01-0.282D+00 Coeff: -0.106D+00 0.131D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=1.08D-05 DE=-5.64D-10 OVMax= 5.59D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.44D+00 1.31D+00 E= -4347.27548680191 Delta-E= 0.000000015578 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.27548683000 IErMin=15 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 6.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-05 0.452D-03-0.298D-03-0.162D-02-0.121D-02 0.549D-02 Coeff-Com: 0.102D-01-0.220D-01-0.352D-01 0.370D-01 0.100D+00-0.110D+00 Coeff-Com: -0.284D+00 0.240D+00 0.106D+01 Coeff: -0.698D-05 0.452D-03-0.298D-03-0.162D-02-0.121D-02 0.549D-02 Coeff: 0.102D-01-0.220D-01-0.352D-01 0.370D-01 0.100D+00-0.110D+00 Coeff: -0.284D+00 0.240D+00 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.46D-06 DE= 1.56D-08 OVMax= 2.10D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.61D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.48D+00 1.42D+00 1.54D+00 E= -4347.27548681777 Delta-E= -0.000000015858 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.27548683000 IErMin=16 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 1.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-06 0.165D-05 0.367D-04 0.166D-03-0.350D-03-0.104D-02 Coeff-Com: 0.674D-03 0.665D-02-0.119D-02-0.312D-01 0.203D-01 0.605D-01 Coeff-Com: -0.171D-01-0.278D+00 0.263D-01 0.121D+01 Coeff: -0.872D-06 0.165D-05 0.367D-04 0.166D-03-0.350D-03-0.104D-02 Coeff: 0.674D-03 0.665D-02-0.119D-02-0.312D-01 0.203D-01 0.605D-01 Coeff: -0.171D-01-0.278D+00 0.263D-01 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=1.03D-06 DE=-1.59D-08 OVMax= 9.20D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.96D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.50D+00 1.48D+00 1.75D+00 CP: 1.55D+00 E= -4347.27548680954 Delta-E= 0.000000008225 Rises=F Damp=F DIIS: error= 7.05D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=11 EnMin= -4347.27548683000 IErMin=17 ErrMin= 7.05D-09 ErrMax= 7.05D-09 EMaxC= 1.00D-01 BMatC= 6.21D-15 BMatP= 3.52D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.93D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.99D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.156D-04-0.805D-05 0.285D-05-0.875D-04-0.748D-04 0.725D-03 Coeff-Com: 0.831D-03-0.527D-03-0.724D-02 0.762D-02 0.176D-01-0.309D-02 Coeff-Com: -0.141D+00-0.110D+00 0.123D+01 Coeff: 0.156D-04-0.805D-05 0.285D-05-0.875D-04-0.748D-04 0.725D-03 Coeff: 0.831D-03-0.527D-03-0.724D-02 0.762D-02 0.176D-01-0.309D-02 Coeff: -0.141D+00-0.110D+00 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=3.55D-07 DE= 8.23D-09 OVMax= 4.53D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.20D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.50D+00 1.50D+00 1.83D+00 CP: 1.76D+00 1.42D+00 E= -4347.27548677845 Delta-E= 0.000000031094 Rises=F Damp=F DIIS: error= 5.70D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.27548683000 IErMin=16 ErrMin= 5.70D-09 ErrMax= 5.70D-09 EMaxC= 1.00D-01 BMatC= 3.26D-15 BMatP= 6.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.62D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.182D-04 0.345D-04 0.740D-04-0.102D-03-0.350D-03 0.324D-03 Coeff-Com: 0.279D-02-0.447D-02-0.295D-02 0.872D-02 0.287D-01-0.713D-01 Coeff-Com: -0.163D+00 0.552D+00 0.649D+00 Coeff: -0.182D-04 0.345D-04 0.740D-04-0.102D-03-0.350D-03 0.324D-03 Coeff: 0.279D-02-0.447D-02-0.295D-02 0.872D-02 0.287D-01-0.713D-01 Coeff: -0.163D+00 0.552D+00 0.649D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=1.32D-07 DE= 3.11D-08 OVMax= 9.67D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 9.41D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.51D+00 1.50D+00 1.84D+00 CP: 1.85D+00 1.55D+00 5.14D-01 E= -4347.27548681728 Delta-E= -0.000000038832 Rises=F Damp=F DIIS: error= 2.58D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin= 8 EnMin= -4347.27548683000 IErMin=16 ErrMin= 2.58D-09 ErrMax= 2.58D-09 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 3.26D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.03D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.156D-04 0.221D-05-0.535D-04-0.125D-03 0.676D-04 0.157D-02 Coeff-Com: -0.186D-02-0.273D-02 0.336D-02 0.226D-01-0.328D-01-0.113D+00 Coeff-Com: 0.207D+00 0.309D+00 0.606D+00 Coeff: 0.156D-04 0.221D-05-0.535D-04-0.125D-03 0.676D-04 0.157D-02 Coeff: -0.186D-02-0.273D-02 0.336D-02 0.226D-01-0.328D-01-0.113D+00 Coeff: 0.207D+00 0.309D+00 0.606D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=1.41D-07 DE=-3.88D-08 OVMax= 6.97D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27548682 A.U. after 19 cycles Convg = 0.3267D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635069949178D+03 PE=-4.087482515890D+04 EE= 1.916950835395D+04 Leave Link 502 at Sun Jul 27 16:26:15 2008, MaxMem= 1009254400 cpu: 11063.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27027 LenP2D= 94858. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 16:28:27 2008, MaxMem= 1009254400 cpu: 240.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 16:28:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 16:48:47 2008, MaxMem= 1009254400 cpu: 2381.3 (Enter /share/apps//g03/l716.exe) Dipole =-4.54747351D-13 3.21165317D-12-6.68057322D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.003030420 2 47 -0.003981790 -0.008044132 -0.004767861 3 47 -0.003981790 0.008044132 -0.004767861 4 47 0.003981790 -0.008044132 -0.004767861 5 47 0.003981790 0.008044132 -0.004767861 6 47 0.001330433 0.001146889 -0.000601692 7 47 -0.001442413 0.000000000 0.003054560 8 47 0.001330433 -0.001146889 -0.000601692 9 47 0.000000000 -0.002305735 0.002549904 10 47 0.000000000 0.000000000 0.009900007 11 47 0.000000000 0.002305735 0.002549904 12 47 -0.001330433 0.001146889 -0.000601692 13 47 0.001442413 0.000000000 0.003054560 14 47 -0.001330433 -0.001146889 -0.000601692 15 47 0.003524239 0.001342806 -0.001119679 16 47 0.002763804 -0.001603820 -0.000906666 17 47 -0.002763804 -0.001603820 -0.000906666 18 47 -0.003524239 0.001342806 -0.001119679 19 47 0.002981397 0.000701121 0.000422923 20 47 0.003904414 -0.001477744 0.002453346 21 47 -0.003904414 -0.001477744 0.002453346 22 47 -0.002981397 0.000701121 0.000422923 23 47 0.002981397 -0.000701121 0.000422923 24 47 0.003904414 0.001477744 0.002453346 25 47 -0.003904414 0.001477744 0.002453346 26 47 -0.002981397 -0.000701121 0.000422923 27 47 0.003524239 -0.001342806 -0.001119679 28 47 0.002763804 0.001603820 -0.000906666 29 47 -0.002763804 0.001603820 -0.000906666 30 47 -0.003524239 -0.001342806 -0.001119679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009900007 RMS 0.003016045 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.003030( 61) 2 Ag -0.003982( 2) -0.008044( 32) -0.004768( 62) 3 Ag -0.003982( 3) 0.008044( 33) -0.004768( 63) 4 Ag 0.003982( 4) -0.008044( 34) -0.004768( 64) 5 Ag 0.003982( 5) 0.008044( 35) -0.004768( 65) 6 Ag 0.001330( 6) 0.001147( 36) -0.000602( 66) 7 Ag -0.001442( 7) 0.000000( 37) 0.003055( 67) 8 Ag 0.001330( 8) -0.001147( 38) -0.000602( 68) 9 Ag 0.000000( 9) -0.002306( 39) 0.002550( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009900( 70) 11 Ag 0.000000( 11) 0.002306( 41) 0.002550( 71) 12 Ag -0.001330( 12) 0.001147( 42) -0.000602( 72) 13 Ag 0.001442( 13) 0.000000( 43) 0.003055( 73) 14 Ag -0.001330( 14) -0.001147( 44) -0.000602( 74) 15 Ag 0.003524( 15) 0.001343( 45) -0.001120( 75) 16 Ag 0.002764( 16) -0.001604( 46) -0.000907( 76) 17 Ag -0.002764( 17) -0.001604( 47) -0.000907( 77) 18 Ag -0.003524( 18) 0.001343( 48) -0.001120( 78) 19 Ag 0.002981( 19) 0.000701( 49) 0.000423( 79) 20 Ag 0.003904( 20) -0.001478( 50) 0.002453( 80) 21 Ag -0.003904( 21) -0.001478( 51) 0.002453( 81) 22 Ag -0.002981( 22) 0.000701( 52) 0.000423( 82) 23 Ag 0.002981( 23) -0.000701( 53) 0.000423( 83) 24 Ag 0.003904( 24) 0.001478( 54) 0.002453( 84) 25 Ag -0.003904( 25) 0.001478( 55) 0.002453( 85) 26 Ag -0.002981( 26) -0.000701( 56) 0.000423( 86) 27 Ag 0.003524( 27) -0.001343( 57) -0.001120( 87) 28 Ag 0.002764( 28) 0.001604( 58) -0.000907( 88) 29 Ag -0.002764( 29) 0.001604( 59) -0.000907( 89) 30 Ag -0.003524( 30) -0.001343( 60) -0.001120( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009900007 RMS 0.003016045 Leave Link 716 at Sun Jul 27 16:49:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 10 11 The second derivative matrix: a x b y d a 7.61421 x -0.31465 2.10778 b -3.35811 0.01104 2.99965 y -0.60692 -2.36644 -0.79488 4.35627 d -0.20249 0.47085 -0.82676 0.38117 1.90397 c 0.62583 0.95512 0.77046 -2.50438 -0.20027 c c 1.79107 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.92907 0.02454 -0.01390 0.00000 -0.01390 2.91517 x 4.02268 -0.01907 0.03181 0.00000 0.03181 4.05448 b 6.09176 -0.00241 -0.02773 0.00000 -0.02773 6.06403 y 7.81137 0.01870 0.05534 0.00000 0.05534 7.86671 d 9.02967 -0.02498 -0.02442 0.00000 -0.02442 9.00525 c 11.75205 0.00340 0.07495 0.00000 0.07495 11.82699 Item Value Threshold Converged? Maximum Force 0.024978 0.000450 NO RMS Force 0.018060 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-9.453442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 16:49:12 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.542642 -1.542642 2.145540 3 3 Ag 0 -1.542642 1.542642 2.145540 4 4 Ag 0 1.542642 -1.542642 2.145540 5 5 Ag 0 1.542642 1.542642 2.145540 6 6 Ag 0 -3.208946 -3.208946 4.162884 7 7 Ag 0 -3.208946 0.000000 4.162884 8 8 Ag 0 -3.208946 3.208946 4.162884 9 9 Ag 0 0.000000 -3.208946 4.162884 10 10 Ag 0 0.000000 0.000000 4.162884 11 11 Ag 0 0.000000 3.208946 4.162884 12 12 Ag 0 3.208946 -3.208946 4.162884 13 13 Ag 0 3.208946 0.000000 4.162884 14 14 Ag 0 3.208946 3.208946 4.162884 15 15 Ag 0 -4.765371 -4.765371 6.258576 16 16 Ag 0 -1.542642 -4.765371 6.258576 17 17 Ag 0 1.542642 -4.765371 6.258576 18 18 Ag 0 4.765371 -4.765371 6.258576 19 19 Ag 0 -4.765371 -1.542642 6.258576 20 20 Ag 0 -1.542642 -1.542642 6.258576 21 21 Ag 0 1.542642 -1.542642 6.258576 22 22 Ag 0 4.765371 -1.542642 6.258576 23 23 Ag 0 -4.765371 1.542642 6.258576 24 24 Ag 0 -1.542642 1.542642 6.258576 25 25 Ag 0 1.542642 1.542642 6.258576 26 26 Ag 0 4.765371 1.542642 6.258576 27 27 Ag 0 -4.765371 4.765371 6.258576 28 28 Ag 0 -1.542642 4.765371 6.258576 29 29 Ag 0 1.542642 4.765371 6.258576 30 30 Ag 0 4.765371 4.765371 6.258576 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.542642 -1.542642 2.145540 3 47 10471001 -1.542642 1.542642 2.145540 4 47 10471001 1.542642 -1.542642 2.145540 5 47 10471001 1.542642 1.542642 2.145540 6 47 10471001 -3.208946 -3.208946 4.162884 7 47 10471001 -3.208946 0.000000 4.162884 8 47 10471001 -3.208946 3.208946 4.162884 9 47 10471001 0.000000 -3.208946 4.162884 10 47 10471001 0.000000 0.000000 4.162884 11 47 10471001 0.000000 3.208946 4.162884 12 47 10471001 3.208946 -3.208946 4.162884 13 47 10471001 3.208946 0.000000 4.162884 14 47 10471001 3.208946 3.208946 4.162884 15 47 10471001 -4.765371 -4.765371 6.258576 16 47 10471001 -1.542642 -4.765371 6.258576 17 47 10471001 1.542642 -4.765371 6.258576 18 47 10471001 4.765371 -4.765371 6.258576 19 47 10471001 -4.765371 -1.542642 6.258576 20 47 10471001 -1.542642 -1.542642 6.258576 21 47 10471001 1.542642 -1.542642 6.258576 22 47 10471001 4.765371 -1.542642 6.258576 23 47 10471001 -4.765371 1.542642 6.258576 24 47 10471001 -1.542642 1.542642 6.258576 25 47 10471001 1.542642 1.542642 6.258576 26 47 10471001 4.765371 1.542642 6.258576 27 47 10471001 -4.765371 4.765371 6.258576 28 47 10471001 -1.542642 4.765371 6.258576 29 47 10471001 1.542642 4.765371 6.258576 30 47 10471001 4.765371 4.765371 6.258576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.059874 0.000000 3 Ag 3.059874 3.085284 0.000000 4 Ag 3.059874 3.085284 4.363250 0.000000 5 Ag 3.059874 4.363250 3.085284 3.085284 0.000000 6 Ag 6.158268 3.102066 5.424374 5.424374 7.016042 7 Ag 5.256133 3.037432 3.037432 5.387672 5.387672 8 Ag 6.158268 5.424374 3.102066 7.016042 5.424374 9 Ag 5.256133 3.037432 5.387672 3.037432 5.387672 10 Ag 4.162884 2.971391 2.971391 2.971391 2.971391 11 Ag 5.256133 5.387672 3.037432 5.387672 3.037432 12 Ag 6.158268 5.424374 7.016042 3.102066 5.424374 13 Ag 5.256133 5.387672 5.387672 3.037432 3.037432 14 Ag 6.158268 7.016042 5.424374 5.424374 3.102066 15 Ag 9.197135 6.139140 8.191098 8.191098 9.823397 16 Ag 8.016126 5.225232 7.530478 6.068116 8.138002 17 Ag 8.016126 6.068116 8.138002 5.225232 7.530478 18 Ag 9.197135 8.191098 9.823397 6.139140 8.191098 19 Ag 8.016126 5.225232 6.068116 7.530478 8.138002 20 Ag 6.627915 4.113036 5.141599 5.141599 5.996250 21 Ag 6.627915 5.141599 5.996250 4.113036 5.141599 22 Ag 8.016126 7.530478 8.138002 5.225232 6.068116 23 Ag 8.016126 6.068116 5.225232 8.138002 7.530478 24 Ag 6.627915 5.141599 4.113036 5.996250 5.141599 25 Ag 6.627915 5.996250 5.141599 5.141599 4.113036 26 Ag 8.016126 8.138002 7.530478 6.068116 5.225232 27 Ag 9.197135 8.191098 6.139140 9.823397 8.191098 28 Ag 8.016126 7.530478 5.225232 8.138002 6.068116 29 Ag 8.016126 8.138002 6.068116 7.530478 5.225232 30 Ag 9.197135 9.823397 8.191098 8.191098 6.139140 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.208946 0.000000 8 Ag 6.417891 3.208946 0.000000 9 Ag 3.208946 4.538134 7.175420 0.000000 10 Ag 4.538134 3.208946 4.538134 3.208946 0.000000 11 Ag 7.175420 4.538134 3.208946 6.417891 3.208946 12 Ag 6.417891 7.175420 9.076269 3.208946 4.538134 13 Ag 7.175420 6.417891 7.175420 4.538134 3.208946 14 Ag 9.076269 7.175420 6.417891 7.175420 4.538134 15 Ag 3.039218 5.433521 8.390716 5.433521 7.057581 16 Ag 3.096926 5.466009 8.411791 3.032182 5.429588 17 Ag 5.421436 7.048281 9.516262 3.032182 5.429588 18 Ag 8.390716 9.523152 11.470457 5.433521 7.057581 19 Ag 3.096926 3.032182 5.421436 5.466009 5.429588 20 Ag 3.153579 3.090022 5.453996 3.090022 3.025130 21 Ag 5.453996 5.417495 7.038969 3.090022 3.025130 22 Ag 8.411791 8.388170 9.516262 5.466009 5.429588 23 Ag 5.421436 3.032182 3.096926 7.048281 5.429588 24 Ag 5.453996 3.090022 3.153579 5.417495 3.025130 25 Ag 7.038969 5.417495 5.453996 5.417495 3.025130 26 Ag 9.516262 8.388170 8.411791 7.048281 5.429588 27 Ag 8.390716 5.433521 3.039218 9.523152 7.057581 28 Ag 8.411791 5.466009 3.096926 8.388170 5.429588 29 Ag 9.516262 7.048281 5.421436 8.388170 5.429588 30 Ag 11.470457 9.523152 8.390716 9.523152 7.057581 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.175420 0.000000 13 Ag 4.538134 3.208946 0.000000 14 Ag 3.208946 6.417891 3.208946 0.000000 15 Ag 9.523152 8.390716 9.523152 11.470457 0.000000 16 Ag 8.388170 5.421436 7.048281 9.516262 3.222729 17 Ag 8.388170 3.096926 5.466009 8.411791 6.308013 18 Ag 9.523152 3.039218 5.433521 8.390716 9.530743 19 Ag 7.048281 8.411791 8.388170 9.516262 3.222729 20 Ag 5.417495 5.453996 5.417495 7.038969 4.557628 21 Ag 5.417495 3.153579 3.090022 5.453996 7.083574 22 Ag 7.048281 3.096926 3.032182 5.421436 10.060867 23 Ag 5.466009 9.516262 8.388170 8.411791 6.308013 24 Ag 3.090022 7.038969 5.417495 5.453996 7.083574 25 Ag 3.090022 5.453996 3.090022 3.153579 8.920878 26 Ag 5.466009 5.421436 3.032182 3.096926 11.429177 27 Ag 5.433521 11.470457 9.523152 8.390716 9.530743 28 Ag 3.032182 9.516262 7.048281 5.421436 10.060867 29 Ag 3.032182 8.411791 5.466009 3.096926 11.429177 30 Ag 5.433521 8.390716 5.433521 3.039218 13.478505 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.085284 0.000000 18 Ag 6.308013 3.222729 0.000000 19 Ag 4.557628 7.083574 10.060867 0.000000 20 Ag 3.222729 4.461498 7.083574 3.222729 0.000000 21 Ag 4.461498 3.222729 4.557628 6.308013 3.085284 22 Ag 7.083574 4.557628 3.222729 9.530743 6.308013 23 Ag 7.083574 8.920878 11.429177 3.085284 4.461498 24 Ag 6.308013 7.022108 8.920878 4.461498 3.085284 25 Ag 7.022108 6.308013 7.083574 7.022108 4.363250 26 Ag 8.920878 7.083574 6.308013 10.017686 7.022108 27 Ag 10.060867 11.429177 13.478505 6.308013 7.083574 28 Ag 9.530743 10.017686 11.429177 7.083574 6.308013 29 Ag 10.017686 9.530743 10.060867 8.920878 7.022108 30 Ag 11.429177 10.060867 9.530743 11.429177 8.920878 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.222729 0.000000 23 Ag 7.022108 10.017686 0.000000 24 Ag 4.363250 7.022108 3.222729 0.000000 25 Ag 3.085284 4.461498 6.308013 3.085284 0.000000 26 Ag 4.461498 3.085284 9.530743 6.308013 3.222729 27 Ag 8.920878 11.429177 3.222729 4.557628 7.083574 28 Ag 7.022108 8.920878 4.557628 3.222729 4.461498 29 Ag 6.308013 7.083574 7.083574 4.461498 3.222729 30 Ag 7.083574 6.308013 10.060867 7.083574 4.557628 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.060867 0.000000 28 Ag 7.083574 3.222729 0.000000 29 Ag 4.557628 6.308013 3.085284 0.000000 30 Ag 3.222729 9.530743 6.308013 3.222729 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 62.5525 Ag2-Ag10-Ag4= 62.5525 Ag3-Ag10-Ag4= 94.481 Ag2-Ag10-Ag5= 94.481 Ag3-Ag10-Ag5= 62.5525 Ag4-Ag10-Ag5= 62.5525 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.872844 2 47 10471001 1.542642 1.542642 2.727305 3 47 10471001 -1.542642 1.542642 2.727305 4 47 10471001 1.542642 -1.542642 2.727305 5 47 10471001 -1.542642 -1.542642 2.727305 6 47 10471001 3.208946 3.208946 0.709960 7 47 10471001 0.000000 3.208946 0.709960 8 47 10471001 -3.208946 3.208946 0.709960 9 47 10471001 3.208946 0.000000 0.709960 10 47 10471001 0.000000 0.000000 0.709960 11 47 10471001 -3.208946 0.000000 0.709960 12 47 10471001 3.208946 -3.208946 0.709960 13 47 10471001 0.000000 -3.208946 0.709960 14 47 10471001 -3.208946 -3.208946 0.709960 15 47 10471001 4.765371 4.765371 -1.385731 16 47 10471001 4.765371 1.542642 -1.385731 17 47 10471001 4.765371 -1.542642 -1.385731 18 47 10471001 4.765371 -4.765371 -1.385731 19 47 10471001 1.542642 4.765371 -1.385731 20 47 10471001 1.542642 1.542642 -1.385731 21 47 10471001 1.542642 -1.542642 -1.385731 22 47 10471001 1.542642 -4.765371 -1.385731 23 47 10471001 -1.542642 4.765371 -1.385731 24 47 10471001 -1.542642 1.542642 -1.385731 25 47 10471001 -1.542642 -1.542642 -1.385731 26 47 10471001 -1.542642 -4.765371 -1.385731 27 47 10471001 -4.765371 4.765371 -1.385731 28 47 10471001 -4.765371 1.542642 -1.385731 29 47 10471001 -4.765371 -1.542642 -1.385731 30 47 10471001 -4.765371 -4.765371 -1.385731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131036 0.0131036 0.0086897 Leave Link 202 at Sun Jul 27 16:49:27 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15746.5140225025 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 16:49:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27055 LenP2D= 94920. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 16:51:07 2008, MaxMem= 1009254400 cpu: 154.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 16:51:19 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?D) (?E) (?C) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?C) (?D) (?E) (?D) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?G) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?H) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?H) (?F) (?F) (?F) (?G) (?H) (?G) (?H) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?F) (?F) (?G) (?H) (?F) (?H) (?F) (?H) (?G) (?H) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?J) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?I) (?J) (?I) (?G) (?J) (?J) (?I) (?G) (?I) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?G) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?G) (?K) (?K) (?K) (?G) (?K) (?K) (?K) (?G) (?G) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?J) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?K) (?K) (?G) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?G) (?K) (?J) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?G) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?G) (?K) (?J) (?K) (?K) (?G) (?J) (?G) (?J) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?K) (?J) (?K) (?K) (?K) (?J) (?G) (?J) (?K) (?G) (?K) (?J) (?K) (?K) (?G) (?J) (?J) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (?K) (?K) (?I) (?I) (?K) (B1) (A1) (?I) (?I) (B1) (A2) (A1) (?I) (?I) (B1) (?I) (?I) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29782.4446681589 Leave Link 401 at Sun Jul 27 16:52:18 2008, MaxMem= 1009254400 cpu: 96.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27624105858 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27624105858 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.55D-04 MaxDP=1.29D-01 OVMax= 3.62D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 1.00D+00 E= -4347.27640820552 Delta-E= -0.000167146936 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27640820552 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.247D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.246D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=2.91D-02 DE=-1.67D-04 OVMax= 2.45D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.01D-05 CP: 1.00D+00 9.30D-01 E= -4347.27642194274 Delta-E= -0.000013737219 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27642194274 IErMin= 3 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 2.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.362D+00 0.656D+00 Coeff: -0.172D-01 0.362D+00 0.656D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.01D-03 DE=-1.37D-05 OVMax= 7.32D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 9.44D-01 9.83D-01 E= -4347.27642546635 Delta-E= -0.000003523615 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27642546635 IErMin= 4 ErrMin= 3.54D-05 ErrMax= 3.54D-05 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-03-0.168D+00 0.198D+00 0.969D+00 Coeff: 0.974D-03-0.168D+00 0.198D+00 0.969D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.86D-03 DE=-3.52D-06 OVMax= 9.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 9.41D-01 1.07D+00 1.11D+00 E= -4347.27642731493 Delta-E= -0.000001848581 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27642731493 IErMin= 5 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 5.51D-08 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.106D+00-0.636D-01 0.291D+00 0.876D+00 Coeff: 0.275D-02-0.106D+00-0.636D-01 0.291D+00 0.876D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=2.30D-04 DE=-1.85D-06 OVMax= 4.19D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 9.41D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27642772401 Delta-E= -0.000000409080 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27642772401 IErMin= 6 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 9.88D-09 BMatP= 5.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.307D-01-0.479D-01-0.179D+00 0.508D-01 0.115D+01 Coeff: -0.186D-04 0.307D-01-0.479D-01-0.179D+00 0.508D-01 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=9.98D-04 DE=-4.09D-07 OVMax= 2.32D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 9.43D-01 1.05D+00 1.29D+00 1.60D+00 CP: 1.35D+00 E= -4347.27642784502 Delta-E= -0.000000121003 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27642784502 IErMin= 7 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 9.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-03 0.351D-01-0.239D-02-0.110D+00-0.156D+00 0.249D+00 Coeff-Com: 0.986D+00 Coeff: -0.759D-03 0.351D-01-0.239D-02-0.110D+00-0.156D+00 0.249D+00 Coeff: 0.986D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.31D-04 DE=-1.21D-07 OVMax= 1.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.79D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.71D+00 CP: 1.56D+00 1.59D+00 E= -4347.27642786584 Delta-E= -0.000000020827 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27642786584 IErMin= 8 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 6.81D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-04-0.391D-02 0.956D-02 0.312D-01-0.270D-01-0.220D+00 Coeff-Com: 0.106D+00 0.110D+01 Coeff: -0.735D-04-0.391D-02 0.956D-02 0.312D-01-0.270D-01-0.220D+00 Coeff: 0.106D+00 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=1.02D-04 DE=-2.08D-08 OVMax= 1.04D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.56D+00 2.08D+00 1.59D+00 E= -4347.27642788420 Delta-E= -0.000000018361 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27642788420 IErMin= 9 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 6.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.142D-01 0.471D-02 0.511D-01 0.476D-01-0.175D+00 Coeff-Com: -0.333D+00 0.549D+00 0.870D+00 Coeff: 0.238D-03-0.142D-01 0.471D-02 0.511D-01 0.476D-01-0.175D+00 Coeff: -0.333D+00 0.549D+00 0.870D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.09D-04 DE=-1.84D-08 OVMax= 7.39D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.28D+00 1.74D+00 CP: 1.57D+00 2.33D+00 2.17D+00 1.35D+00 E= -4347.27642788231 Delta-E= 0.000000001892 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27642788420 IErMin=10 ErrMin= 8.02D-07 ErrMax= 8.02D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.205D-02-0.240D-02-0.148D-01 0.542D-02 0.860D-01 Coeff-Com: -0.112D-01-0.370D+00-0.149D+00 0.145D+01 Coeff: 0.117D-04 0.205D-02-0.240D-02-0.148D-01 0.542D-02 0.860D-01 Coeff: -0.112D-01-0.370D+00-0.149D+00 0.145D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=7.15D-05 DE= 1.89D-09 OVMax= 8.48D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.28D+00 1.74D+00 CP: 1.55D+00 2.50D+00 2.58D+00 2.14D+00 1.97D+00 E= -4347.27642788989 Delta-E= -0.000000007578 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27642788989 IErMin=11 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.607D-02-0.195D-02-0.210D-01-0.214D-01 0.589D-01 Coeff-Com: 0.153D+00-0.170D+00-0.501D+00-0.454D-01 0.154D+01 Coeff: -0.107D-03 0.607D-02-0.195D-02-0.210D-01-0.214D-01 0.589D-01 Coeff: 0.153D+00-0.170D+00-0.501D+00-0.454D-01 0.154D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=6.16D-05 DE=-7.58D-09 OVMax= 8.32D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.54D+00 2.65D+00 2.95D+00 2.79D+00 3.00D+00 CP: 2.18D+00 E= -4347.27642789447 Delta-E= -0.000000004577 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27642789447 IErMin=12 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-05-0.120D-02 0.113D-02 0.697D-02-0.695D-03-0.377D-01 Coeff-Com: -0.752D-02 0.171D+00 0.208D-01-0.540D+00 0.653D-01 0.132D+01 Coeff: 0.467D-05-0.120D-02 0.113D-02 0.697D-02-0.695D-03-0.377D-01 Coeff: -0.752D-02 0.171D+00 0.208D-01-0.540D+00 0.653D-01 0.132D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=3.76D-05 DE=-4.58D-09 OVMax= 4.76D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.53D+00 2.74D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.12D+00 E= -4347.27642788445 Delta-E= 0.000000010015 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.27642789447 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-04-0.192D-02 0.104D-02 0.661D-02 0.641D-02-0.228D-01 Coeff-Com: -0.438D-01 0.841D-01 0.137D+00-0.968D-01-0.424D+00 0.306D+00 Coeff-Com: 0.105D+01 Coeff: 0.305D-04-0.192D-02 0.104D-02 0.661D-02 0.641D-02-0.228D-01 Coeff: -0.438D-01 0.841D-01 0.137D+00-0.968D-01-0.424D+00 0.306D+00 Coeff: 0.105D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.30D-05 DE= 1.00D-08 OVMax= 1.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 5.12D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.52D+00 2.78D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.68D+00 1.44D+00 E= -4347.27642788634 Delta-E= -0.000000001888 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.27642789447 IErMin=14 ErrMin= 7.65D-08 ErrMax= 7.65D-08 EMaxC= 1.00D-01 BMatC= 6.71D-13 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.266D-03-0.210D-03-0.176D-02 0.697D-03 0.737D-02 Coeff-Com: 0.324D-02-0.390D-01-0.145D-01 0.138D+00-0.501D-02-0.302D+00 Coeff-Com: -0.126D+00 0.134D+01 Coeff: -0.123D-05 0.266D-03-0.210D-03-0.176D-02 0.697D-03 0.737D-02 Coeff: 0.324D-02-0.390D-01-0.145D-01 0.138D+00-0.501D-02-0.302D+00 Coeff: -0.126D+00 0.134D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=1.13D-05 DE=-1.89D-09 OVMax= 6.43D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.52D+00 2.79D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.88D+00 1.59D+00 1.30D+00 E= -4347.27642787911 Delta-E= 0.000000007229 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.27642789447 IErMin=15 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 6.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-05 0.458D-03-0.280D-03-0.164D-02-0.130D-02 0.553D-02 Coeff-Com: 0.107D-01-0.229D-01-0.366D-01 0.363D-01 0.112D+00-0.114D+00 Coeff-Com: -0.303D+00 0.239D+00 0.108D+01 Coeff: -0.702D-05 0.458D-03-0.280D-03-0.164D-02-0.130D-02 0.553D-02 Coeff: 0.107D-01-0.229D-01-0.366D-01 0.363D-01 0.112D+00-0.114D+00 Coeff: -0.303D+00 0.239D+00 0.108D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.70D-06 DE= 7.23D-09 OVMax= 2.50D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.37D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.52D+00 2.79D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.94D+00 1.64D+00 1.43D+00 1.50D+00 E= -4347.27642788736 Delta-E= -0.000000008247 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.27642789447 IErMin=16 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-06 0.835D-06 0.363D-04 0.175D-03-0.348D-03-0.110D-02 Coeff-Com: 0.641D-03 0.716D-02-0.132D-02-0.337D-01 0.202D-01 0.668D-01 Coeff-Com: -0.157D-01-0.289D+00 0.325D-01 0.121D+01 Coeff: -0.842D-06 0.835D-06 0.363D-04 0.175D-03-0.348D-03-0.110D-02 Coeff: 0.641D-03 0.716D-02-0.132D-02-0.337D-01 0.202D-01 0.668D-01 Coeff: -0.157D-01-0.289D+00 0.325D-01 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=1.24D-06 DE=-8.25D-09 OVMax= 1.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.08D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.52D+00 2.79D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.95D+00 1.67D+00 1.48D+00 1.76D+00 CP: 1.68D+00 E= -4347.27642785374 Delta-E= 0.000000033619 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -4347.27642789447 IErMin=17 ErrMin= 6.94D-09 ErrMax= 6.94D-09 EMaxC= 1.00D-01 BMatC= 6.70D-15 BMatP= 3.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.36D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.158D-04-0.906D-05 0.508D-05-0.822D-04-0.907D-04 0.712D-03 Coeff-Com: 0.925D-03-0.171D-04-0.861D-02 0.728D-02 0.199D-01 0.954D-03 Coeff-Com: -0.147D+00-0.131D+00 0.126D+01 Coeff: 0.158D-04-0.906D-05 0.508D-05-0.822D-04-0.907D-04 0.712D-03 Coeff: 0.925D-03-0.171D-04-0.861D-02 0.728D-02 0.199D-01 0.954D-03 Coeff: -0.147D+00-0.131D+00 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=5.22D-07 DE= 3.36D-08 OVMax= 5.36D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.14D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.52D+00 2.79D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.96D+00 1.67D+00 1.50D+00 1.86D+00 CP: 1.94D+00 1.57D+00 E= -4347.27642781157 Delta-E= 0.000000042168 Rises=F Damp=F DIIS: error= 6.71D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.27642789447 IErMin=16 ErrMin= 6.71D-09 ErrMax= 6.71D-09 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 6.70D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.85D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.196D-04 0.357D-04 0.805D-04-0.106D-03-0.371D-03 0.380D-03 Coeff-Com: 0.311D-02-0.512D-02-0.320D-02 0.984D-02 0.299D-01-0.785D-01 Coeff-Com: -0.169D+00 0.614D+00 0.598D+00 Coeff: -0.196D-04 0.357D-04 0.805D-04-0.106D-03-0.371D-03 0.380D-03 Coeff: 0.311D-02-0.512D-02-0.320D-02 0.984D-02 0.299D-01-0.785D-01 Coeff: -0.169D+00 0.614D+00 0.598D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=1.34D-07 DE= 4.22D-08 OVMax= 9.55D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 4.53D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.52D+00 2.79D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.95D+00 1.68D+00 1.51D+00 1.87D+00 CP: 2.08D+00 1.79D+00 7.68D-01 E= -4347.27642785019 Delta-E= -0.000000038621 Rises=F Damp=F DIIS: error= 3.07D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.27642789447 IErMin=16 ErrMin= 3.07D-09 ErrMax= 3.07D-09 EMaxC= 1.00D-01 BMatC= 1.91D-15 BMatP= 3.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.144D-04-0.333D-05-0.536D-04-0.387D-04 0.952D-04 0.126D-02 Coeff-Com: -0.205D-02-0.169D-02 0.393D-02 0.181D-01-0.388D-01-0.971D-01 Coeff-Com: 0.273D+00 0.868D-01 0.757D+00 Coeff: 0.144D-04-0.333D-05-0.536D-04-0.387D-04 0.952D-04 0.126D-02 Coeff: -0.205D-02-0.169D-02 0.393D-02 0.181D-01-0.388D-01-0.971D-01 Coeff: 0.273D+00 0.868D-01 0.757D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=1.36D-07 DE=-3.86D-08 OVMax= 7.39D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27642785 A.U. after 19 cycles Convg = 0.3394D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635061499593D+03 PE=-4.092182571273D+04 EE= 1.919297376278D+04 Leave Link 502 at Sun Jul 27 18:25:40 2008, MaxMem= 1009254400 cpu: 11122.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27055 LenP2D= 94920. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 18:27:59 2008, MaxMem= 1009254400 cpu: 254.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 18:28:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 18:48:23 2008, MaxMem= 1009254400 cpu: 2392.5 (Enter /share/apps//g03/l716.exe) Dipole =-3.89377419D-12-6.82121026D-12-6.25029913D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.002727574 2 47 -0.004173728 -0.008237410 -0.004820396 3 47 -0.004173728 0.008237410 -0.004820396 4 47 0.004173728 -0.008237410 -0.004820396 5 47 0.004173728 0.008237410 -0.004820396 6 47 0.001113555 0.000910081 -0.000455265 7 47 -0.001584286 0.000000000 0.003045161 8 47 0.001113555 -0.000910081 -0.000455265 9 47 0.000000000 -0.002422588 0.002611032 10 47 0.000000000 0.000000000 0.009934696 11 47 0.000000000 0.002422588 0.002611032 12 47 -0.001113555 0.000910081 -0.000455265 13 47 0.001584286 0.000000000 0.003045161 14 47 -0.001113555 -0.000910081 -0.000455265 15 47 0.003531003 0.001384270 -0.001206025 16 47 0.002543427 -0.001627975 -0.001019828 17 47 -0.002543427 -0.001627975 -0.001019828 18 47 -0.003531003 0.001384270 -0.001206025 19 47 0.003025698 0.000386662 0.000299974 20 47 0.003718495 -0.001663775 0.002571662 21 47 -0.003718495 -0.001663775 0.002571662 22 47 -0.003025698 0.000386662 0.000299974 23 47 0.003025698 -0.000386662 0.000299974 24 47 0.003718495 0.001663775 0.002571662 25 47 -0.003718495 0.001663775 0.002571662 26 47 -0.003025698 -0.000386662 0.000299974 27 47 0.003531003 -0.001384270 -0.001206025 28 47 0.002543427 0.001627975 -0.001019828 29 47 -0.002543427 0.001627975 -0.001019828 30 47 -0.003531003 -0.001384270 -0.001206025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934696 RMS 0.003041615 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.002728( 61) 2 Ag -0.004174( 2) -0.008237( 32) -0.004820( 62) 3 Ag -0.004174( 3) 0.008237( 33) -0.004820( 63) 4 Ag 0.004174( 4) -0.008237( 34) -0.004820( 64) 5 Ag 0.004174( 5) 0.008237( 35) -0.004820( 65) 6 Ag 0.001114( 6) 0.000910( 36) -0.000455( 66) 7 Ag -0.001584( 7) 0.000000( 37) 0.003045( 67) 8 Ag 0.001114( 8) -0.000910( 38) -0.000455( 68) 9 Ag 0.000000( 9) -0.002423( 39) 0.002611( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009935( 70) 11 Ag 0.000000( 11) 0.002423( 41) 0.002611( 71) 12 Ag -0.001114( 12) 0.000910( 42) -0.000455( 72) 13 Ag 0.001584( 13) 0.000000( 43) 0.003045( 73) 14 Ag -0.001114( 14) -0.000910( 44) -0.000455( 74) 15 Ag 0.003531( 15) 0.001384( 45) -0.001206( 75) 16 Ag 0.002543( 16) -0.001628( 46) -0.001020( 76) 17 Ag -0.002543( 17) -0.001628( 47) -0.001020( 77) 18 Ag -0.003531( 18) 0.001384( 48) -0.001206( 78) 19 Ag 0.003026( 19) 0.000387( 49) 0.000300( 79) 20 Ag 0.003718( 20) -0.001664( 50) 0.002572( 80) 21 Ag -0.003718( 21) -0.001664( 51) 0.002572( 81) 22 Ag -0.003026( 22) 0.000387( 52) 0.000300( 82) 23 Ag 0.003026( 23) -0.000387( 53) 0.000300( 83) 24 Ag 0.003718( 24) 0.001664( 54) 0.002572( 84) 25 Ag -0.003718( 25) 0.001664( 55) 0.002572( 85) 26 Ag -0.003026( 26) -0.000387( 56) 0.000300( 86) 27 Ag 0.003531( 27) -0.001384( 57) -0.001206( 87) 28 Ag 0.002543( 28) 0.001628( 58) -0.001020( 88) 29 Ag -0.002543( 29) 0.001628( 59) -0.001020( 89) 30 Ag -0.003531( 30) -0.001384( 60) -0.001206( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009934696 RMS 0.003041615 Leave Link 716 at Sun Jul 27 18:48:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 The second derivative matrix: a x b y d a 7.61506 x -0.31561 2.10772 b -3.35719 0.01089 2.99995 y -0.60860 -2.36652 -0.79516 4.35618 d -0.20172 0.47082 -0.82658 0.38109 1.90406 c 0.62355 0.95501 0.77007 -2.50449 -0.20037 c c 1.79092 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.91517 0.02971 -0.01390 0.00000 -0.01390 2.90127 x 4.05448 -0.01928 0.03181 0.00000 0.03181 4.08629 b 6.06403 -0.00008 -0.02773 0.00000 -0.02773 6.03629 y 7.86671 0.01943 0.05534 0.00000 0.05534 7.92205 d 9.00525 -0.02525 -0.02442 0.00000 -0.02442 8.98083 c 11.82699 0.00258 0.07495 0.00000 0.07495 11.90194 Item Value Threshold Converged? Maximum Force 0.029705 0.000450 NO RMS Force 0.019476 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-7.823946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 18:48:47 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.535284 -1.535284 2.162371 3 3 Ag 0 -1.535284 1.535284 2.162371 4 4 Ag 0 1.535284 -1.535284 2.162371 5 5 Ag 0 1.535284 1.535284 2.162371 6 6 Ag 0 -3.194270 -3.194270 4.192170 7 7 Ag 0 -3.194270 0.000000 4.192170 8 8 Ag 0 -3.194270 3.194270 4.192170 9 9 Ag 0 0.000000 -3.194270 4.192170 10 10 Ag 0 0.000000 0.000000 4.192170 11 11 Ag 0 0.000000 3.194270 4.192170 12 12 Ag 0 3.194270 -3.194270 4.192170 13 13 Ag 0 3.194270 0.000000 4.192170 14 14 Ag 0 3.194270 3.194270 4.192170 15 15 Ag 0 -4.752449 -4.752449 6.298236 16 16 Ag 0 -1.535284 -4.752449 6.298236 17 17 Ag 0 1.535284 -4.752449 6.298236 18 18 Ag 0 4.752449 -4.752449 6.298236 19 19 Ag 0 -4.752449 -1.535284 6.298236 20 20 Ag 0 -1.535284 -1.535284 6.298236 21 21 Ag 0 1.535284 -1.535284 6.298236 22 22 Ag 0 4.752449 -1.535284 6.298236 23 23 Ag 0 -4.752449 1.535284 6.298236 24 24 Ag 0 -1.535284 1.535284 6.298236 25 25 Ag 0 1.535284 1.535284 6.298236 26 26 Ag 0 4.752449 1.535284 6.298236 27 27 Ag 0 -4.752449 4.752449 6.298236 28 28 Ag 0 -1.535284 4.752449 6.298236 29 29 Ag 0 1.535284 4.752449 6.298236 30 30 Ag 0 4.752449 4.752449 6.298236 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.535284 -1.535284 2.162371 3 47 10471001 -1.535284 1.535284 2.162371 4 47 10471001 1.535284 -1.535284 2.162371 5 47 10471001 1.535284 1.535284 2.162371 6 47 10471001 -3.194270 -3.194270 4.192170 7 47 10471001 -3.194270 0.000000 4.192170 8 47 10471001 -3.194270 3.194270 4.192170 9 47 10471001 0.000000 -3.194270 4.192170 10 47 10471001 0.000000 0.000000 4.192170 11 47 10471001 0.000000 3.194270 4.192170 12 47 10471001 3.194270 -3.194270 4.192170 13 47 10471001 3.194270 0.000000 4.192170 14 47 10471001 3.194270 3.194270 4.192170 15 47 10471001 -4.752449 -4.752449 6.298236 16 47 10471001 -1.535284 -4.752449 6.298236 17 47 10471001 1.535284 -4.752449 6.298236 18 47 10471001 4.752449 -4.752449 6.298236 19 47 10471001 -4.752449 -1.535284 6.298236 20 47 10471001 -1.535284 -1.535284 6.298236 21 47 10471001 1.535284 -1.535284 6.298236 22 47 10471001 4.752449 -1.535284 6.298236 23 47 10471001 -4.752449 1.535284 6.298236 24 47 10471001 -1.535284 1.535284 6.298236 25 47 10471001 1.535284 1.535284 6.298236 26 47 10471001 4.752449 1.535284 6.298236 27 47 10471001 -4.752449 4.752449 6.298236 28 47 10471001 -1.535284 4.752449 6.298236 29 47 10471001 1.535284 4.752449 6.298236 30 47 10471001 4.752449 4.752449 6.298236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.064318 0.000000 3 Ag 3.064318 3.070569 0.000000 4 Ag 3.064318 3.070569 4.342440 0.000000 5 Ag 3.064318 4.342440 3.070569 3.070569 0.000000 6 Ag 6.162873 3.102345 5.407494 5.407494 6.989810 7 Ag 5.270450 3.037995 3.037995 5.370834 5.370834 8 Ag 6.162873 5.407494 3.102345 6.989810 5.407494 9 Ag 5.270450 3.037995 5.370834 3.037995 5.370834 10 Ag 4.192170 2.972251 2.972251 2.972251 2.972251 11 Ag 5.270450 5.370834 3.037995 5.370834 3.037995 12 Ag 6.162873 5.407494 6.989810 3.102345 5.407494 13 Ag 5.270450 5.370834 5.370834 3.037995 3.037995 14 Ag 6.162873 6.989810 5.407494 5.407494 3.102345 15 Ag 9.210826 6.148632 8.184810 8.184810 9.806965 16 Ag 8.038075 5.239802 7.526019 6.073213 8.128306 17 Ag 8.038075 6.073213 8.128306 5.239802 7.526019 18 Ag 9.210826 8.184810 9.806965 6.148632 8.184810 19 Ag 8.038075 5.239802 6.073213 7.526019 8.128306 20 Ag 6.661979 4.135864 5.151094 5.151094 5.996846 21 Ag 6.661979 5.151094 5.996846 4.135864 5.151094 22 Ag 8.038075 7.526019 8.128306 5.239802 6.073213 23 Ag 8.038075 6.073213 5.239802 8.128306 7.526019 24 Ag 6.661979 5.151094 4.135864 5.996846 5.151094 25 Ag 6.661979 5.996846 5.151094 5.151094 4.135864 26 Ag 8.038075 8.128306 7.526019 6.073213 5.239802 27 Ag 9.210826 8.184810 6.148632 9.806965 8.184810 28 Ag 8.038075 7.526019 5.239802 8.128306 6.073213 29 Ag 8.038075 8.128306 6.073213 7.526019 5.239802 30 Ag 9.210826 9.806965 8.184810 8.184810 6.148632 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.194270 0.000000 8 Ag 6.388539 3.194270 0.000000 9 Ag 3.194270 4.517379 7.142604 0.000000 10 Ag 4.517379 3.194270 4.517379 3.194270 0.000000 11 Ag 7.142604 4.517379 3.194270 6.388539 3.194270 12 Ag 6.388539 7.142604 9.034759 3.194270 4.517379 13 Ag 7.142604 6.388539 7.142604 4.517379 3.194270 14 Ag 9.034759 7.142604 6.388539 7.142604 4.517379 15 Ag 3.048173 5.426713 8.367424 5.426713 7.043228 16 Ag 3.100914 5.456512 8.386780 3.036533 5.420183 17 Ag 5.406674 7.027800 9.484436 3.036533 5.420183 18 Ag 8.367424 9.495874 11.433993 5.426713 7.043228 19 Ag 3.100914 3.036533 5.406674 5.456512 5.420183 20 Ag 3.152773 3.089473 5.436582 3.089473 3.024849 21 Ag 5.436582 5.400120 7.012337 3.089473 3.024849 22 Ag 8.386780 8.363190 9.484436 5.456512 5.420183 23 Ag 5.406674 3.036533 3.100914 7.027800 5.420183 24 Ag 5.436582 3.089473 3.152773 5.400120 3.024849 25 Ag 7.012337 5.400120 5.436582 5.400120 3.024849 26 Ag 9.484436 8.363190 8.386780 7.027800 5.420183 27 Ag 8.367424 5.426713 3.048173 9.495874 7.043228 28 Ag 8.386780 5.456512 3.100914 8.363190 5.420183 29 Ag 9.484436 7.027800 5.406674 8.363190 5.420183 30 Ag 11.433993 9.495874 8.367424 9.495874 7.043228 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.142604 0.000000 13 Ag 4.517379 3.194270 0.000000 14 Ag 3.194270 6.388539 3.194270 0.000000 15 Ag 9.495874 8.367424 9.495874 11.433993 0.000000 16 Ag 8.363190 5.406674 7.027800 9.484436 3.217165 17 Ag 8.363190 3.100914 5.456512 8.386780 6.287734 18 Ag 9.495874 3.048173 5.426713 8.367424 9.504898 19 Ag 7.027800 8.386780 8.363190 9.484436 3.217165 20 Ag 5.400120 5.436582 5.400120 7.012337 4.549758 21 Ag 5.400120 3.152773 3.089473 5.436582 7.062984 22 Ag 7.027800 3.100914 3.036533 5.406674 10.034602 23 Ag 5.456512 9.484436 8.363190 8.386780 6.287734 24 Ag 3.089473 7.012337 5.400120 5.436582 7.062984 25 Ag 3.089473 5.436582 3.089473 3.152773 8.892198 26 Ag 5.456512 5.406674 3.036533 3.100914 11.396433 27 Ag 5.426713 11.433993 9.495874 8.367424 9.504898 28 Ag 3.036533 9.484436 7.027800 5.406674 10.034602 29 Ag 3.036533 8.386780 5.456512 3.100914 11.396433 30 Ag 5.426713 8.367424 5.426713 3.048173 13.441956 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.070569 0.000000 18 Ag 6.287734 3.217165 0.000000 19 Ag 4.549758 7.062984 10.034602 0.000000 20 Ag 3.217165 4.447307 7.062984 3.217165 0.000000 21 Ag 4.447307 3.217165 4.549758 6.287734 3.070569 22 Ag 7.062984 4.549758 3.217165 9.504898 6.287734 23 Ag 7.062984 8.892198 11.396433 3.070569 4.447307 24 Ag 6.287734 6.997427 8.892198 4.447307 3.070569 25 Ag 6.997427 6.287734 7.062984 6.997427 4.342440 26 Ag 8.892198 7.062984 6.287734 9.988568 6.997427 27 Ag 10.034602 11.396433 13.441956 6.287734 7.062984 28 Ag 9.504898 9.988568 11.396433 7.062984 6.287734 29 Ag 9.988568 9.504898 10.034602 8.892198 6.997427 30 Ag 11.396433 10.034602 9.504898 11.396433 8.892198 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.217165 0.000000 23 Ag 6.997427 9.988568 0.000000 24 Ag 4.342440 6.997427 3.217165 0.000000 25 Ag 3.070569 4.447307 6.287734 3.070569 0.000000 26 Ag 4.447307 3.070569 9.504898 6.287734 3.217165 27 Ag 8.892198 11.396433 3.217165 4.549758 7.062984 28 Ag 6.997427 8.892198 4.549758 3.217165 4.447307 29 Ag 6.287734 7.062984 7.062984 4.447307 3.217165 30 Ag 7.062984 6.287734 10.034602 7.062984 4.549758 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.034602 0.000000 28 Ag 7.062984 3.217165 0.000000 29 Ag 4.549758 6.287734 3.070569 0.000000 30 Ag 3.217165 9.504898 6.287734 3.217165 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 62.2008 Ag2-Ag10-Ag4= 62.2008 Ag3-Ag10-Ag4= 93.8561 Ag2-Ag10-Ag5= 93.8561 Ag3-Ag10-Ag5= 62.2008 Ag4-Ag10-Ag5= 62.2008 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.905026 2 47 10471001 1.535284 1.535284 2.742655 3 47 10471001 -1.535284 1.535284 2.742655 4 47 10471001 1.535284 -1.535284 2.742655 5 47 10471001 -1.535284 -1.535284 2.742655 6 47 10471001 3.194270 3.194270 0.712856 7 47 10471001 0.000000 3.194270 0.712856 8 47 10471001 -3.194270 3.194270 0.712856 9 47 10471001 3.194270 0.000000 0.712856 10 47 10471001 0.000000 0.000000 0.712856 11 47 10471001 -3.194270 0.000000 0.712856 12 47 10471001 3.194270 -3.194270 0.712856 13 47 10471001 0.000000 -3.194270 0.712856 14 47 10471001 -3.194270 -3.194270 0.712856 15 47 10471001 4.752449 4.752449 -1.393210 16 47 10471001 4.752449 1.535284 -1.393210 17 47 10471001 4.752449 -1.535284 -1.393210 18 47 10471001 4.752449 -4.752449 -1.393210 19 47 10471001 1.535284 4.752449 -1.393210 20 47 10471001 1.535284 1.535284 -1.393210 21 47 10471001 1.535284 -1.535284 -1.393210 22 47 10471001 1.535284 -4.752449 -1.393210 23 47 10471001 -1.535284 4.752449 -1.393210 24 47 10471001 -1.535284 1.535284 -1.393210 25 47 10471001 -1.535284 -1.535284 -1.393210 26 47 10471001 -1.535284 -4.752449 -1.393210 27 47 10471001 -4.752449 4.752449 -1.393210 28 47 10471001 -4.752449 1.535284 -1.393210 29 47 10471001 -4.752449 -1.535284 -1.393210 30 47 10471001 -4.752449 -4.752449 -1.393210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131327 0.0131327 0.0087482 Leave Link 202 at Sun Jul 27 18:49:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15770.1567393804 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 18:49:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27059 LenP2D= 94960. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 18:50:43 2008, MaxMem= 1009254400 cpu: 159.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 18:50:55 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?D) (?D) (?C) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?F) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?H) (?F) (?F) (?H) (?F) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?G) (?F) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?H) (?G) (?H) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?H) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?J) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?I) (?J) (?I) (?G) (?J) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?K) (?G) (?G) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?K) (?G) (?K) (?J) (?J) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?G) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?G) (?K) (?J) (?K) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?G) (?K) (?J) (?K) (?K) (?G) (?J) (?G) (?J) (?K) (?J) (?K) (?G) (?G) (?K) (?K) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A2) (A1) (?I) (?I) (?I) (?I) (B1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29747.6110183214 Leave Link 401 at Sun Jul 27 18:51:59 2008, MaxMem= 1009254400 cpu: 99.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27701783771 DIIS: error= 2.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27701783771 IErMin= 1 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.63D-04 MaxDP=1.30D-01 OVMax= 3.64D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-04 CP: 1.00D+00 E= -4347.27718615356 Delta-E= -0.000168315844 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27718615356 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.238D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.238D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=3.00D-02 DE=-1.68D-04 OVMax= 2.44D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.21D-05 CP: 1.00D+00 9.31D-01 E= -4347.27719983346 Delta-E= -0.000013679906 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27719983346 IErMin= 3 ErrMin= 5.04D-05 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.368D+00 0.649D+00 Coeff: -0.170D-01 0.368D+00 0.649D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.87D-03 DE=-1.37D-05 OVMax= 7.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 9.45D-01 9.85D-01 E= -4347.27720342245 Delta-E= -0.000003588993 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27720342245 IErMin= 4 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.165D+00 0.193D+00 0.972D+00 Coeff: 0.867D-03-0.165D+00 0.193D+00 0.972D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.85D-03 DE=-3.59D-06 OVMax= 9.09D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.13D-06 CP: 1.00D+00 9.42D-01 1.07D+00 1.10D+00 E= -4347.27720526576 Delta-E= -0.000001843306 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27720526576 IErMin= 5 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.107D+00-0.646D-01 0.293D+00 0.876D+00 Coeff: 0.270D-02-0.107D+00-0.646D-01 0.293D+00 0.876D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=2.30D-04 DE=-1.84D-06 OVMax= 4.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 9.41D-01 1.08D+00 1.25D+00 1.28D+00 E= -4347.27720567111 Delta-E= -0.000000405347 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27720567111 IErMin= 6 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04 0.291D-01-0.459D-01-0.175D+00 0.499D-01 0.114D+01 Coeff: 0.132D-04 0.291D-01-0.459D-01-0.175D+00 0.499D-01 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=1.00D-03 DE=-4.05D-07 OVMax= 2.32D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 9.44D-01 1.05D+00 1.29D+00 1.60D+00 CP: 1.34D+00 E= -4347.27720578983 Delta-E= -0.000000118725 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27720578983 IErMin= 7 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 9.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-03 0.348D-01-0.128D-02-0.109D+00-0.159D+00 0.244D+00 Coeff-Com: 0.991D+00 Coeff: -0.738D-03 0.348D-01-0.128D-02-0.109D+00-0.159D+00 0.244D+00 Coeff: 0.991D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=2.43D-04 DE=-1.19D-07 OVMax= 1.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 9.44D-01 1.04D+00 1.29D+00 1.71D+00 CP: 1.56D+00 1.59D+00 E= -4347.27720580992 Delta-E= -0.000000020085 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27720580992 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04-0.373D-02 0.881D-02 0.304D-01-0.255D-01-0.214D+00 Coeff-Com: 0.973D-01 0.111D+01 Coeff: -0.704D-04-0.373D-02 0.881D-02 0.304D-01-0.255D-01-0.214D+00 Coeff: 0.973D-01 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=9.40D-05 DE=-2.01D-08 OVMax= 9.43D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 9.44D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.55D+00 2.05D+00 1.58D+00 E= -4347.27720582892 Delta-E= -0.000000019001 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27720582892 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.136D-01 0.398D-02 0.495D-01 0.470D-01-0.170D+00 Coeff-Com: -0.326D+00 0.551D+00 0.858D+00 Coeff: 0.223D-03-0.136D-01 0.398D-02 0.495D-01 0.470D-01-0.170D+00 Coeff: -0.326D+00 0.551D+00 0.858D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=1.03D-04 DE=-1.90D-08 OVMax= 6.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.43D-01 1.04D+00 1.28D+00 1.74D+00 CP: 1.57D+00 2.29D+00 2.12D+00 1.31D+00 E= -4347.27720582475 Delta-E= 0.000000004173 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27720582892 IErMin=10 ErrMin= 7.51D-07 ErrMax= 7.51D-07 EMaxC= 1.00D-01 BMatC= 9.13D-11 BMatP= 3.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04 0.155D-02-0.201D-02-0.125D-01 0.554D-02 0.763D-01 Coeff-Com: -0.159D-01-0.344D+00-0.111D+00 0.140D+01 Coeff: 0.164D-04 0.155D-02-0.201D-02-0.125D-01 0.554D-02 0.763D-01 Coeff: -0.159D-01-0.344D+00-0.111D+00 0.140D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=6.21D-05 DE= 4.17D-09 OVMax= 7.28D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 9.43D-01 1.05D+00 1.28D+00 1.74D+00 CP: 1.55D+00 2.43D+00 2.48D+00 2.04D+00 1.91D+00 E= -4347.27720583092 Delta-E= -0.000000006174 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.27720583092 IErMin=11 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 9.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-04 0.564D-02-0.161D-02-0.197D-01-0.202D-01 0.555D-01 Coeff-Com: 0.144D+00-0.169D+00-0.474D+00-0.411D-01 0.152D+01 Coeff: -0.968D-04 0.564D-02-0.161D-02-0.197D-01-0.202D-01 0.555D-01 Coeff: 0.144D+00-0.169D+00-0.474D+00-0.411D-01 0.152D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=5.37D-05 DE=-6.17D-09 OVMax= 7.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.13D-08 CP: 1.00D+00 9.43D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.53D+00 2.56D+00 2.79D+00 2.62D+00 3.00D+00 CP: 2.16D+00 E= -4347.27720583729 Delta-E= -0.000000006374 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27720583729 IErMin=12 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.111D-02 0.997D-03 0.653D-02-0.486D-03-0.359D-01 Coeff-Com: -0.736D-02 0.168D+00 0.120D-01-0.533D+00 0.422D-01 0.135D+01 Coeff: 0.375D-05-0.111D-02 0.997D-03 0.653D-02-0.486D-03-0.359D-01 Coeff: -0.736D-02 0.168D+00 0.120D-01-0.533D+00 0.422D-01 0.135D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.55D-05 DE=-6.37D-09 OVMax= 4.45D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 9.43D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.52D+00 2.64D+00 2.97D+00 2.94D+00 3.00D+00 CP: 3.00D+00 1.74D+00 E= -4347.27720583349 Delta-E= 0.000000003809 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.27720583729 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-04-0.188D-02 0.940D-03 0.651D-02 0.650D-02-0.225D-01 Coeff-Com: -0.441D-01 0.864D-01 0.134D+00-0.908D-01-0.448D+00 0.307D+00 Coeff-Com: 0.107D+01 Coeff: 0.294D-04-0.188D-02 0.940D-03 0.651D-02 0.650D-02-0.225D-01 Coeff: -0.441D-01 0.864D-01 0.134D+00-0.908D-01-0.448D+00 0.307D+00 Coeff: 0.107D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.26D-05 DE= 3.81D-09 OVMax= 1.78D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 1.00D+00 9.43D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.52D+00 2.67D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.21D+00 1.42D+00 E= -4347.27720583642 Delta-E= -0.000000002936 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.27720583729 IErMin=14 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.266D-03-0.193D-03-0.177D-02 0.628D-03 0.741D-02 Coeff-Com: 0.357D-02-0.403D-01-0.150D-01 0.144D+00 0.520D-02-0.324D+00 Coeff-Com: -0.148D+00 0.137D+01 Coeff: -0.121D-05 0.266D-03-0.193D-03-0.177D-02 0.628D-03 0.741D-02 Coeff: 0.357D-02-0.403D-01-0.150D-01 0.144D+00 0.520D-02-0.324D+00 Coeff: -0.148D+00 0.137D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.20D-05 DE=-2.94D-09 OVMax= 7.30D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.69D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.41D+00 1.58D+00 1.42D+00 E= -4347.27720582911 Delta-E= 0.000000007312 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.27720583729 IErMin=15 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-05 0.464D-03-0.262D-03-0.167D-02-0.138D-02 0.558D-02 Coeff-Com: 0.112D-01-0.239D-01-0.378D-01 0.354D-01 0.125D+00-0.117D+00 Coeff-Com: -0.325D+00 0.240D+00 0.109D+01 Coeff: -0.703D-05 0.464D-03-0.262D-03-0.167D-02-0.138D-02 0.558D-02 Coeff: 0.112D-01-0.239D-01-0.378D-01 0.354D-01 0.125D+00-0.117D+00 Coeff: -0.325D+00 0.240D+00 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.03D-06 DE= 7.31D-09 OVMax= 2.93D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.69D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.46D+00 1.64D+00 1.58D+00 1.53D+00 E= -4347.27720583803 Delta-E= -0.000000008920 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.27720583803 IErMin=16 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 1.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-06-0.145D-05 0.369D-04 0.190D-03-0.342D-03-0.117D-02 Coeff-Com: 0.565D-03 0.777D-02-0.136D-02-0.364D-01 0.192D-01 0.748D-01 Coeff-Com: -0.125D-01-0.304D+00 0.316D-01 0.122D+01 Coeff: -0.823D-06-0.145D-05 0.369D-04 0.190D-03-0.342D-03-0.117D-02 Coeff: 0.565D-03 0.777D-02-0.136D-02-0.364D-01 0.192D-01 0.748D-01 Coeff: -0.125D-01-0.304D+00 0.316D-01 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=1.38D-06 DE=-8.92D-09 OVMax= 1.34D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.78D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.69D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.47D+00 1.66D+00 1.66D+00 1.79D+00 CP: 1.68D+00 E= -4347.27720582329 Delta-E= 0.000000014737 Rises=F Damp=F DIIS: error= 6.72D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4347.27720583803 IErMin=17 ErrMin= 6.72D-09 ErrMax= 6.72D-09 EMaxC= 1.00D-01 BMatC= 7.04D-15 BMatP= 4.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.63D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.70D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.158D-04-0.794D-05 0.367D-05-0.870D-04-0.978D-04 0.761D-03 Coeff-Com: 0.996D-03 0.666D-04-0.957D-02 0.762D-02 0.215D-01 0.647D-03 Coeff-Com: -0.150D+00-0.124D+00 0.125D+01 Coeff: 0.158D-04-0.794D-05 0.367D-05-0.870D-04-0.978D-04 0.761D-03 Coeff: 0.996D-03 0.666D-04-0.957D-02 0.762D-02 0.215D-01 0.647D-03 Coeff: -0.150D+00-0.124D+00 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.76D-09 MaxDP=5.79D-07 DE= 1.47D-08 OVMax= 6.04D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.09D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.74D+00 CP: 1.51D+00 2.69D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.48D+00 1.67D+00 1.69D+00 1.87D+00 CP: 1.98D+00 1.55D+00 E= -4347.27720579024 Delta-E= 0.000000033047 Rises=F Damp=F DIIS: error= 5.80D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.27720583803 IErMin=16 ErrMin= 5.80D-09 ErrMax= 5.80D-09 EMaxC= 1.00D-01 BMatC= 3.97D-15 BMatP= 7.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.192D-04 0.351D-04 0.835D-04-0.115D-03-0.404D-03 0.448D-03 Coeff-Com: 0.342D-02-0.549D-02-0.392D-02 0.103D-01 0.319D-01-0.785D-01 Coeff-Com: -0.170D+00 0.603D+00 0.609D+00 Coeff: -0.192D-04 0.351D-04 0.835D-04-0.115D-03-0.404D-03 0.448D-03 Coeff: 0.342D-02-0.549D-02-0.392D-02 0.103D-01 0.319D-01-0.785D-01 Coeff: -0.170D+00 0.603D+00 0.609D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=1.89D-07 DE= 3.30D-08 OVMax= 1.05D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 5.25D-09 CP: 1.00D+00 9.42D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.69D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.47D+00 1.68D+00 1.70D+00 1.90D+00 CP: 2.09D+00 1.74D+00 1.15D+00 E= -4347.27720580316 Delta-E= -0.000000012915 Rises=F Damp=F DIIS: error= 2.49D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.27720583803 IErMin=16 ErrMin= 2.49D-09 ErrMax= 2.49D-09 EMaxC= 1.00D-01 BMatC= 1.85D-15 BMatP= 3.97D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.82D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.985D-05-0.569D-05-0.509D-04 0.641D-04 0.147D-04 0.595D-03 Coeff-Com: -0.134D-02-0.295D-03 0.215D-02 0.855D-02-0.252D-01-0.469D-01 Coeff-Com: 0.182D+00-0.653D+00 0.153D+01 Coeff: 0.985D-05-0.569D-05-0.509D-04 0.641D-04 0.147D-04 0.595D-03 Coeff: -0.134D-02-0.295D-03 0.215D-02 0.855D-02-0.252D-01-0.469D-01 Coeff: 0.182D+00-0.653D+00 0.153D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=2.05D-07 DE=-1.29D-08 OVMax= 1.25D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27720580 A.U. after 19 cycles Convg = 0.5558D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635053384640D+03 PE=-4.096902255953D+04 EE= 1.921653522970D+04 Leave Link 502 at Sun Jul 27 20:25:35 2008, MaxMem= 1009254400 cpu: 11152.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27059 LenP2D= 94960. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 20:27:49 2008, MaxMem= 1009254400 cpu: 243.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 20:28:00 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 20:48:20 2008, MaxMem= 1009254400 cpu: 2394.9 (Enter /share/apps//g03/l716.exe) Dipole = 1.76214598D-12 4.83169060D-13-5.79976473D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.002409936 2 47 -0.004380591 -0.008448885 -0.004866372 3 47 -0.004380591 0.008448885 -0.004866372 4 47 0.004380591 -0.008448885 -0.004866372 5 47 0.004380591 0.008448885 -0.004866372 6 47 0.000889906 0.000667103 -0.000313854 7 47 -0.001733722 0.000000000 0.003035340 8 47 0.000889906 -0.000667103 -0.000313854 9 47 0.000000000 -0.002545942 0.002667604 10 47 0.000000000 0.000000000 0.009956118 11 47 0.000000000 0.002545942 0.002667604 12 47 -0.000889906 0.000667103 -0.000313854 13 47 0.001733722 0.000000000 0.003035340 14 47 -0.000889906 -0.000667103 -0.000313854 15 47 0.003532042 0.001419013 -0.001287203 16 47 0.002305092 -0.001654664 -0.001131418 17 47 -0.002305092 -0.001654664 -0.001131418 18 47 -0.003532042 0.001419013 -0.001287203 19 47 0.003067133 0.000054750 0.000177206 20 47 0.003512177 -0.001865055 0.002683624 21 47 -0.003512177 -0.001865055 0.002683624 22 47 -0.003067133 0.000054750 0.000177206 23 47 0.003067133 -0.000054750 0.000177206 24 47 0.003512177 0.001865055 0.002683624 25 47 -0.003512177 0.001865055 0.002683624 26 47 -0.003067133 -0.000054750 0.000177206 27 47 0.003532042 -0.001419013 -0.001287203 28 47 0.002305092 0.001654664 -0.001131418 29 47 -0.002305092 0.001654664 -0.001131418 30 47 -0.003532042 -0.001419013 -0.001287203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009956118 RMS 0.003074385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.002410( 61) 2 Ag -0.004381( 2) -0.008449( 32) -0.004866( 62) 3 Ag -0.004381( 3) 0.008449( 33) -0.004866( 63) 4 Ag 0.004381( 4) -0.008449( 34) -0.004866( 64) 5 Ag 0.004381( 5) 0.008449( 35) -0.004866( 65) 6 Ag 0.000890( 6) 0.000667( 36) -0.000314( 66) 7 Ag -0.001734( 7) 0.000000( 37) 0.003035( 67) 8 Ag 0.000890( 8) -0.000667( 38) -0.000314( 68) 9 Ag 0.000000( 9) -0.002546( 39) 0.002668( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009956( 70) 11 Ag 0.000000( 11) 0.002546( 41) 0.002668( 71) 12 Ag -0.000890( 12) 0.000667( 42) -0.000314( 72) 13 Ag 0.001734( 13) 0.000000( 43) 0.003035( 73) 14 Ag -0.000890( 14) -0.000667( 44) -0.000314( 74) 15 Ag 0.003532( 15) 0.001419( 45) -0.001287( 75) 16 Ag 0.002305( 16) -0.001655( 46) -0.001131( 76) 17 Ag -0.002305( 17) -0.001655( 47) -0.001131( 77) 18 Ag -0.003532( 18) 0.001419( 48) -0.001287( 78) 19 Ag 0.003067( 19) 0.000055( 49) 0.000177( 79) 20 Ag 0.003512( 20) -0.001865( 50) 0.002684( 80) 21 Ag -0.003512( 21) -0.001865( 51) 0.002684( 81) 22 Ag -0.003067( 22) 0.000055( 52) 0.000177( 82) 23 Ag 0.003067( 23) -0.000055( 53) 0.000177( 83) 24 Ag 0.003512( 24) 0.001865( 54) 0.002684( 84) 25 Ag -0.003512( 25) 0.001865( 55) 0.002684( 85) 26 Ag -0.003067( 26) -0.000055( 56) 0.000177( 86) 27 Ag 0.003532( 27) -0.001419( 57) -0.001287( 87) 28 Ag 0.002305( 28) 0.001655( 58) -0.001131( 88) 29 Ag -0.002305( 29) 0.001655( 59) -0.001131( 89) 30 Ag -0.003532( 30) -0.001419( 60) -0.001287( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009956118 RMS 0.003074385 Leave Link 716 at Sun Jul 27 20:48:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 The second derivative matrix: a x b y d a 7.61599 x -0.31665 2.10757 b -3.35618 0.01077 3.00027 y -0.61046 -2.36664 -0.79549 4.35622 d -0.20085 0.47076 -0.82634 0.38089 1.90423 c 0.62107 0.95476 0.76970 -2.50459 -0.20058 c c 1.79060 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90127 0.03529 -0.01390 0.00000 -0.01390 2.88736 x 4.08629 -0.01947 0.03181 0.00000 0.03181 4.11810 b 6.03629 0.00233 -0.02773 0.00000 -0.02773 6.00856 y 7.92205 0.02011 0.05534 0.00000 0.05534 7.97739 d 8.98083 -0.02545 -0.02442 0.00000 -0.02442 8.95641 c 11.90194 0.00177 0.07495 0.00000 0.07495 11.97689 Item Value Threshold Converged? Maximum Force 0.035290 0.000450 NO RMS Force 0.021154 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-6.079999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 20:48:55 2008, MaxMem= 1009254400 cpu: 25.0 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.527927 -1.527927 2.179203 3 3 Ag 0 -1.527927 1.527927 2.179203 4 4 Ag 0 1.527927 -1.527927 2.179203 5 5 Ag 0 1.527927 1.527927 2.179203 6 6 Ag 0 -3.179594 -3.179594 4.221455 7 7 Ag 0 -3.179594 0.000000 4.221455 8 8 Ag 0 -3.179594 3.179594 4.221455 9 9 Ag 0 0.000000 -3.179594 4.221455 10 10 Ag 0 0.000000 0.000000 4.221455 11 11 Ag 0 0.000000 3.179594 4.221455 12 12 Ag 0 3.179594 -3.179594 4.221455 13 13 Ag 0 3.179594 0.000000 4.221455 14 14 Ag 0 3.179594 3.179594 4.221455 15 15 Ag 0 -4.739527 -4.739527 6.337895 16 16 Ag 0 -1.527927 -4.739527 6.337895 17 17 Ag 0 1.527927 -4.739527 6.337895 18 18 Ag 0 4.739527 -4.739527 6.337895 19 19 Ag 0 -4.739527 -1.527927 6.337895 20 20 Ag 0 -1.527927 -1.527927 6.337895 21 21 Ag 0 1.527927 -1.527927 6.337895 22 22 Ag 0 4.739527 -1.527927 6.337895 23 23 Ag 0 -4.739527 1.527927 6.337895 24 24 Ag 0 -1.527927 1.527927 6.337895 25 25 Ag 0 1.527927 1.527927 6.337895 26 26 Ag 0 4.739527 1.527927 6.337895 27 27 Ag 0 -4.739527 4.739527 6.337895 28 28 Ag 0 -1.527927 4.739527 6.337895 29 29 Ag 0 1.527927 4.739527 6.337895 30 30 Ag 0 4.739527 4.739527 6.337895 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.527927 -1.527927 2.179203 3 47 10471001 -1.527927 1.527927 2.179203 4 47 10471001 1.527927 -1.527927 2.179203 5 47 10471001 1.527927 1.527927 2.179203 6 47 10471001 -3.179594 -3.179594 4.221455 7 47 10471001 -3.179594 0.000000 4.221455 8 47 10471001 -3.179594 3.179594 4.221455 9 47 10471001 0.000000 -3.179594 4.221455 10 47 10471001 0.000000 0.000000 4.221455 11 47 10471001 0.000000 3.179594 4.221455 12 47 10471001 3.179594 -3.179594 4.221455 13 47 10471001 3.179594 0.000000 4.221455 14 47 10471001 3.179594 3.179594 4.221455 15 47 10471001 -4.739527 -4.739527 6.337895 16 47 10471001 -1.527927 -4.739527 6.337895 17 47 10471001 1.527927 -4.739527 6.337895 18 47 10471001 4.739527 -4.739527 6.337895 19 47 10471001 -4.739527 -1.527927 6.337895 20 47 10471001 -1.527927 -1.527927 6.337895 21 47 10471001 1.527927 -1.527927 6.337895 22 47 10471001 4.739527 -1.527927 6.337895 23 47 10471001 -4.739527 1.527927 6.337895 24 47 10471001 -1.527927 1.527927 6.337895 25 47 10471001 1.527927 1.527927 6.337895 26 47 10471001 4.739527 1.527927 6.337895 27 47 10471001 -4.739527 4.739527 6.337895 28 47 10471001 -1.527927 4.739527 6.337895 29 47 10471001 1.527927 4.739527 6.337895 30 47 10471001 4.739527 4.739527 6.337895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.068884 0.000000 3 Ag 3.068884 3.055854 0.000000 4 Ag 3.068884 3.055854 4.321630 0.000000 5 Ag 3.068884 4.321630 3.055854 3.055854 0.000000 6 Ag 6.167683 3.102708 5.390691 5.390691 6.963641 7 Ag 5.284931 3.038644 3.038644 5.354074 5.354074 8 Ag 6.167683 5.390691 3.102708 6.963641 5.390691 9 Ag 5.284931 3.038644 5.354074 3.038644 5.354074 10 Ag 4.221455 2.973200 2.973200 2.973200 2.973200 11 Ag 5.284931 5.354074 3.038644 5.354074 3.038644 12 Ag 6.167683 5.390691 6.963641 3.102708 5.390691 13 Ag 5.284931 5.354074 5.354074 3.038644 3.038644 14 Ag 6.167683 6.963641 5.390691 5.390691 3.102708 15 Ag 9.224703 6.158204 8.178636 8.178636 9.790643 16 Ag 8.060186 5.254436 7.521682 6.078433 8.118741 17 Ag 8.060186 6.078433 8.118741 5.254436 7.521682 18 Ag 9.224703 8.178636 9.790643 6.158204 8.178636 19 Ag 8.060186 5.254436 6.078433 7.521682 8.118741 20 Ag 6.696121 4.158692 5.160714 5.160714 5.997600 21 Ag 6.696121 5.160714 5.997600 4.158692 5.160714 22 Ag 8.060186 7.521682 8.118741 5.254436 6.078433 23 Ag 8.060186 6.078433 5.254436 8.118741 7.521682 24 Ag 6.696121 5.160714 4.158692 5.997600 5.160714 25 Ag 6.696121 5.997600 5.160714 5.160714 4.158692 26 Ag 8.060186 8.118741 7.521682 6.078433 5.254436 27 Ag 9.224703 8.178636 6.158204 9.790643 8.178636 28 Ag 8.060186 7.521682 5.254436 8.118741 6.078433 29 Ag 8.060186 8.118741 6.078433 7.521682 5.254436 30 Ag 9.224703 9.790643 8.178636 8.178636 6.158204 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.179594 0.000000 8 Ag 6.359187 3.179594 0.000000 9 Ag 3.179594 4.496624 7.109788 0.000000 10 Ag 4.496624 3.179594 4.496624 3.179594 0.000000 11 Ag 7.109788 4.496624 3.179594 6.359187 3.179594 12 Ag 6.359187 7.109788 8.993249 3.179594 4.496624 13 Ag 7.109788 6.359187 7.109788 4.496624 3.179594 14 Ag 8.993249 7.109788 6.359187 7.109788 4.496624 15 Ag 3.057140 5.419947 8.344171 5.419947 7.028908 16 Ag 3.104950 5.447058 8.361806 3.040933 5.410822 17 Ag 5.391981 7.007367 9.452647 3.040933 5.410822 18 Ag 8.344171 9.468628 11.397555 5.419947 7.028908 19 Ag 3.104950 3.040933 5.391981 5.447058 5.410822 20 Ag 3.152035 3.088994 5.419232 3.088994 3.024639 21 Ag 5.419232 5.382809 6.985758 3.088994 3.024639 22 Ag 8.361806 8.338246 9.452647 5.447058 5.410822 23 Ag 5.391981 3.040933 3.104950 7.007367 5.410822 24 Ag 5.419232 3.088994 3.152035 5.382809 3.024639 25 Ag 6.985758 5.382809 5.419232 5.382809 3.024639 26 Ag 9.452647 8.338246 8.361806 7.007367 5.410822 27 Ag 8.344171 5.419947 3.057140 9.468628 7.028908 28 Ag 8.361806 5.447058 3.104950 8.338246 5.410822 29 Ag 9.452647 7.007367 5.391981 8.338246 5.410822 30 Ag 11.397555 9.468628 8.344171 9.468628 7.028908 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.109788 0.000000 13 Ag 4.496624 3.179594 0.000000 14 Ag 3.179594 6.359187 3.179594 0.000000 15 Ag 9.468628 8.344171 9.468628 11.397555 0.000000 16 Ag 8.338246 5.391981 7.007367 9.452647 3.211600 17 Ag 8.338246 3.104950 5.447058 8.361806 6.267454 18 Ag 9.468628 3.057140 5.419947 8.344171 9.479054 19 Ag 7.007367 8.361806 8.338246 9.452647 3.211600 20 Ag 5.382809 5.419232 5.382809 6.985758 4.541888 21 Ag 5.382809 3.152035 3.088994 5.419232 7.042397 22 Ag 7.007367 3.104950 3.040933 5.391981 10.008339 23 Ag 5.447058 9.452647 8.338246 8.361806 6.267454 24 Ag 3.088994 6.985758 5.382809 5.419232 7.042397 25 Ag 3.088994 5.419232 3.088994 3.152035 8.863519 26 Ag 5.447058 5.391981 3.040933 3.104950 11.363690 27 Ag 5.419947 11.397555 9.468628 8.344171 9.479054 28 Ag 3.040933 9.452647 7.007367 5.391981 10.008339 29 Ag 3.040933 8.361806 5.447058 3.104950 11.363690 30 Ag 5.419947 8.344171 5.419947 3.057140 13.405407 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.055854 0.000000 18 Ag 6.267454 3.211600 0.000000 19 Ag 4.541888 7.042397 10.008339 0.000000 20 Ag 3.211600 4.433128 7.042397 3.211600 0.000000 21 Ag 4.433128 3.211600 4.541888 6.267454 3.055854 22 Ag 7.042397 4.541888 3.211600 9.479054 6.267454 23 Ag 7.042397 8.863519 11.363690 3.055854 4.433128 24 Ag 6.267454 6.972749 8.863519 4.433128 3.055854 25 Ag 6.972749 6.267454 7.042397 6.972749 4.321630 26 Ag 8.863519 7.042397 6.267454 9.959454 6.972749 27 Ag 10.008339 11.363690 13.405407 6.267454 7.042397 28 Ag 9.479054 9.959454 11.363690 7.042397 6.267454 29 Ag 9.959454 9.479054 10.008339 8.863519 6.972749 30 Ag 11.363690 10.008339 9.479054 11.363690 8.863519 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.211600 0.000000 23 Ag 6.972749 9.959454 0.000000 24 Ag 4.321630 6.972749 3.211600 0.000000 25 Ag 3.055854 4.433128 6.267454 3.055854 0.000000 26 Ag 4.433128 3.055854 9.479054 6.267454 3.211600 27 Ag 8.863519 11.363690 3.211600 4.541888 7.042397 28 Ag 6.972749 8.863519 4.541888 3.211600 4.433128 29 Ag 6.267454 7.042397 7.042397 4.433128 3.211600 30 Ag 7.042397 6.267454 10.008339 7.042397 4.541888 26 27 28 29 30 26 Ag 0.000000 27 Ag 10.008339 0.000000 28 Ag 7.042397 3.211600 0.000000 29 Ag 4.541888 6.267454 3.055854 0.000000 30 Ag 3.211600 9.479054 6.267454 3.211600 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 61.8479 Ag2-Ag10-Ag4= 61.8479 Ag3-Ag10-Ag4= 93.2316 Ag2-Ag10-Ag5= 93.2316 Ag3-Ag10-Ag5= 61.8479 Ag4-Ag10-Ag5= 61.8479 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.937208 2 47 10471001 1.527927 1.527927 2.758005 3 47 10471001 -1.527927 1.527927 2.758005 4 47 10471001 1.527927 -1.527927 2.758005 5 47 10471001 -1.527927 -1.527927 2.758005 6 47 10471001 3.179594 3.179594 0.715753 7 47 10471001 0.000000 3.179594 0.715753 8 47 10471001 -3.179594 3.179594 0.715753 9 47 10471001 3.179594 0.000000 0.715753 10 47 10471001 0.000000 0.000000 0.715753 11 47 10471001 -3.179594 0.000000 0.715753 12 47 10471001 3.179594 -3.179594 0.715753 13 47 10471001 0.000000 -3.179594 0.715753 14 47 10471001 -3.179594 -3.179594 0.715753 15 47 10471001 4.739527 4.739527 -1.400688 16 47 10471001 4.739527 1.527927 -1.400688 17 47 10471001 4.739527 -1.527927 -1.400688 18 47 10471001 4.739527 -4.739527 -1.400688 19 47 10471001 1.527927 4.739527 -1.400688 20 47 10471001 1.527927 1.527927 -1.400688 21 47 10471001 1.527927 -1.527927 -1.400688 22 47 10471001 1.527927 -4.739527 -1.400688 23 47 10471001 -1.527927 4.739527 -1.400688 24 47 10471001 -1.527927 1.527927 -1.400688 25 47 10471001 -1.527927 -1.527927 -1.400688 26 47 10471001 -1.527927 -4.739527 -1.400688 27 47 10471001 -4.739527 4.739527 -1.400688 28 47 10471001 -4.739527 1.527927 -1.400688 29 47 10471001 -4.739527 -1.527927 -1.400688 30 47 10471001 -4.739527 -4.739527 -1.400688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131614 0.0131614 0.0088073 Leave Link 202 at Sun Jul 27 20:49:07 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15793.9014529234 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 20:49:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27095 LenP2D= 95120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 20:50:44 2008, MaxMem= 1009254400 cpu: 150.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 20:50:55 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?E) (?E) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?E) (?C) (?D) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?H) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?K) (?G) (?G) (?G) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?G) (?K) (?K) (?G) (?K) (?J) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?K) (?K) (?J) (?G) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?G) (?J) (?K) (?G) (?K) (?G) (?J) (?J) (?K) (?K) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A2) (A1) (?I) (?I) (?I) (?I) (B1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29712.6277775380 Leave Link 401 at Sun Jul 27 20:51:58 2008, MaxMem= 1009254400 cpu: 101.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27761985803 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27761985803 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.71D-04 MaxDP=1.31D-01 OVMax= 3.66D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.45D-04 CP: 1.01D+00 E= -4347.27778941849 Delta-E= -0.000169560455 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27778941849 IErMin= 2 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.230D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.229D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.80D-05 MaxDP=3.09D-02 DE=-1.70D-04 OVMax= 2.42D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.42D-05 CP: 1.00D+00 9.34D-01 E= -4347.27780304638 Delta-E= -0.000013627890 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27780304638 IErMin= 3 ErrMin= 5.09D-05 ErrMax= 5.09D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.374D+00 0.643D+00 Coeff: -0.168D-01 0.374D+00 0.643D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.92D-03 DE=-1.36D-05 OVMax= 7.47D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 9.47D-01 9.87D-01 E= -4347.27780671038 Delta-E= -0.000003663998 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27780671038 IErMin= 4 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-03-0.162D+00 0.187D+00 0.974D+00 Coeff: 0.760D-03-0.162D+00 0.187D+00 0.974D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.85D-03 DE=-3.66D-06 OVMax= 8.91D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.31D-06 CP: 1.00D+00 9.44D-01 1.07D+00 1.10D+00 E= -4347.27780854741 Delta-E= -0.000001837034 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27780854741 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.107D+00-0.657D-01 0.294D+00 0.876D+00 Coeff: 0.265D-02-0.107D+00-0.657D-01 0.294D+00 0.876D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=2.43D-04 DE=-1.84D-06 OVMax= 3.98D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 9.43D-01 1.08D+00 1.25D+00 1.29D+00 E= -4347.27780895110 Delta-E= -0.000000403685 Rises=F Damp=F DIIS: error= 5.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27780895110 IErMin= 6 ErrMin= 5.93D-06 ErrMax= 5.93D-06 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-04 0.275D-01-0.440D-01-0.170D+00 0.490D-01 0.114D+01 Coeff: 0.428D-04 0.275D-01-0.440D-01-0.170D+00 0.490D-01 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=1.00D-03 DE=-4.04D-07 OVMax= 2.33D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 9.45D-01 1.05D+00 1.29D+00 1.60D+00 CP: 1.34D+00 E= -4347.27780906692 Delta-E= -0.000000115819 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27780906692 IErMin= 7 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-03 0.346D-01-0.189D-03-0.108D+00-0.161D+00 0.240D+00 Coeff-Com: 0.995D+00 Coeff: -0.718D-03 0.346D-01-0.189D-03-0.108D+00-0.161D+00 0.240D+00 Coeff: 0.995D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.57D-04 DE=-1.16D-07 OVMax= 1.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-07 CP: 1.00D+00 9.45D-01 1.04D+00 1.29D+00 1.71D+00 CP: 1.56D+00 1.59D+00 E= -4347.27780908643 Delta-E= -0.000000019518 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27780908643 IErMin= 8 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04-0.366D-02 0.812D-02 0.300D-01-0.237D-01-0.210D+00 Coeff-Com: 0.868D-01 0.111D+01 Coeff: -0.658D-04-0.366D-02 0.812D-02 0.300D-01-0.237D-01-0.210D+00 Coeff: 0.868D-01 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=8.58D-05 DE=-1.95D-08 OVMax= 8.57D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 9.45D-01 1.04D+00 1.29D+00 1.73D+00 CP: 1.55D+00 2.04D+00 1.57D+00 E= -4347.27780910189 Delta-E= -0.000000015454 Rises=F Damp=F DIIS: error= 9.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27780910189 IErMin= 9 ErrMin= 9.76D-07 ErrMax= 9.76D-07 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 5.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.131D-01 0.330D-02 0.480D-01 0.464D-01-0.164D+00 Coeff-Com: -0.320D+00 0.553D+00 0.846D+00 Coeff: 0.210D-03-0.131D-01 0.330D-02 0.480D-01 0.464D-01-0.164D+00 Coeff: -0.320D+00 0.553D+00 0.846D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=9.77D-05 DE=-1.55D-08 OVMax= 5.60D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 9.45D-01 1.04D+00 1.28D+00 1.75D+00 CP: 1.57D+00 2.25D+00 2.08D+00 1.27D+00 E= -4347.27780909701 Delta-E= 0.000000004882 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27780910189 IErMin=10 ErrMin= 6.98D-07 ErrMax= 6.98D-07 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04 0.111D-02-0.168D-02-0.104D-01 0.570D-02 0.675D-01 Coeff-Com: -0.204D-01-0.320D+00-0.721D-01 0.135D+01 Coeff: 0.202D-04 0.111D-02-0.168D-02-0.104D-01 0.570D-02 0.675D-01 Coeff: -0.204D-01-0.320D+00-0.721D-01 0.135D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=5.27D-05 DE= 4.88D-09 OVMax= 6.17D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 9.44D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.55D+00 2.37D+00 2.39D+00 1.93D+00 1.85D+00 E= -4347.27780910189 Delta-E= -0.000000004882 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.27780910189 IErMin=11 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-04 0.518D-02-0.131D-02-0.183D-01-0.190D-01 0.520D-01 Coeff-Com: 0.135D+00-0.167D+00-0.442D+00-0.307D-01 0.149D+01 Coeff: -0.867D-04 0.518D-02-0.131D-02-0.183D-01-0.190D-01 0.520D-01 Coeff: 0.135D+00-0.167D+00-0.442D+00-0.307D-01 0.149D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=4.57D-05 DE=-4.88D-09 OVMax= 6.02D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 1.00D+00 9.44D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.53D+00 2.47D+00 2.64D+00 2.44D+00 2.85D+00 CP: 2.13D+00 E= -4347.27780910631 Delta-E= -0.000000004424 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27780910631 IErMin=12 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-05-0.100D-02 0.861D-03 0.603D-02-0.327D-03-0.337D-01 Coeff-Com: -0.692D-02 0.163D+00 0.195D-02-0.518D+00 0.167D-01 0.137D+01 Coeff: 0.282D-05-0.100D-02 0.861D-03 0.603D-02-0.327D-03-0.337D-01 Coeff: -0.692D-02 0.163D+00 0.195D-02-0.518D+00 0.167D-01 0.137D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=3.27D-05 DE=-4.42D-09 OVMax= 4.05D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 9.39D-08 CP: 1.00D+00 9.44D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.52D+00 2.54D+00 2.80D+00 2.74D+00 3.00D+00 CP: 3.00D+00 1.79D+00 E= -4347.27780909765 Delta-E= 0.000000008658 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.27780910631 IErMin=13 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.183D-02 0.836D-03 0.636D-02 0.652D-02-0.220D-01 Coeff-Com: -0.439D-01 0.881D-01 0.129D+00-0.844D-01-0.471D+00 0.307D+00 Coeff-Com: 0.109D+01 Coeff: 0.281D-04-0.183D-02 0.836D-03 0.636D-02 0.652D-02-0.220D-01 Coeff: -0.439D-01 0.881D-01 0.129D+00-0.844D-01-0.471D+00 0.307D+00 Coeff: 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.17D-05 DE= 8.66D-09 OVMax= 1.75D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.58D+00 2.85D+00 2.86D+00 3.00D+00 CP: 3.00D+00 2.31D+00 1.59D+00 E= -4347.27780909655 Delta-E= 0.000000001102 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.27780910631 IErMin=14 ErrMin= 7.39D-08 ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 3.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-05 0.264D-03-0.175D-03-0.176D-02 0.560D-03 0.740D-02 Coeff-Com: 0.385D-02-0.415D-01-0.150D-01 0.149D+00 0.170D-01-0.349D+00 Coeff-Com: -0.173D+00 0.140D+01 Coeff: -0.120D-05 0.264D-03-0.175D-03-0.176D-02 0.560D-03 0.740D-02 Coeff: 0.385D-02-0.415D-01-0.150D-01 0.149D+00 0.170D-01-0.349D+00 Coeff: -0.173D+00 0.140D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=1.25D-05 DE= 1.10D-09 OVMax= 8.13D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.59D+00 2.88D+00 2.90D+00 3.00D+00 CP: 3.00D+00 2.55D+00 1.85D+00 1.40D+00 E= -4347.27780908901 Delta-E= 0.000000007538 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.27780910631 IErMin=15 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 7.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-05 0.468D-03-0.243D-03-0.168D-02-0.146D-02 0.559D-02 Coeff-Com: 0.116D-01-0.249D-01-0.386D-01 0.342D-01 0.139D+00-0.121D+00 Coeff-Com: -0.351D+00 0.244D+00 0.110D+01 Coeff: -0.701D-05 0.468D-03-0.243D-03-0.168D-02-0.146D-02 0.559D-02 Coeff: 0.116D-01-0.249D-01-0.386D-01 0.342D-01 0.139D+00-0.121D+00 Coeff: -0.351D+00 0.244D+00 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.34D-06 DE= 7.54D-09 OVMax= 3.37D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.47D-09 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.59D+00 2.89D+00 2.91D+00 3.00D+00 CP: 3.00D+00 2.62D+00 1.95D+00 1.56D+00 1.58D+00 E= -4347.27780909902 Delta-E= -0.000000010004 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.27780910631 IErMin=16 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-06-0.163D-05 0.356D-04 0.196D-03-0.339D-03-0.121D-02 Coeff-Com: 0.532D-03 0.826D-02-0.165D-02-0.388D-01 0.182D-01 0.833D-01 Coeff-Com: -0.101D-01-0.318D+00 0.344D-01 0.122D+01 Coeff: -0.822D-06-0.163D-05 0.356D-04 0.196D-03-0.339D-03-0.121D-02 Coeff: 0.532D-03 0.826D-02-0.165D-02-0.388D-01 0.182D-01 0.833D-01 Coeff: -0.101D-01-0.318D+00 0.344D-01 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.54D-06 DE=-1.00D-08 OVMax= 1.56D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.35D-09 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.59D+00 2.89D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.64D+00 1.99D+00 1.65D+00 1.88D+00 CP: 1.68D+00 E= -4347.27780906812 Delta-E= 0.000000030897 Rises=F Damp=F DIIS: error= 6.52D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -4347.27780910631 IErMin=17 ErrMin= 6.52D-09 ErrMax= 6.52D-09 EMaxC= 1.00D-01 BMatC= 7.39D-15 BMatP= 4.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.96D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.02D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.157D-04-0.747D-05 0.245D-05-0.870D-04-0.101D-03 0.775D-03 Coeff-Com: 0.107D-02 0.318D-03-0.107D-01 0.767D-02 0.234D-01 0.181D-02 Coeff-Com: -0.152D+00-0.130D+00 0.126D+01 Coeff: 0.157D-04-0.747D-05 0.245D-05-0.870D-04-0.101D-03 0.775D-03 Coeff: 0.107D-02 0.318D-03-0.107D-01 0.767D-02 0.234D-01 0.181D-02 Coeff: -0.152D+00-0.130D+00 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=6.66D-07 DE= 3.09D-08 OVMax= 6.76D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.05D-09 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.59D+00 2.89D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.65D+00 2.01D+00 1.68D+00 1.99D+00 CP: 1.96D+00 1.56D+00 E= -4347.27780902847 Delta-E= 0.000000039654 Rises=F Damp=F DIIS: error= 8.36D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.27780910631 IErMin=15 ErrMin= 6.52D-09 ErrMax= 8.36D-09 EMaxC= 1.00D-01 BMatC= 4.18D-15 BMatP= 7.39D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.195D-04 0.328D-04 0.877D-04-0.107D-03-0.432D-03 0.483D-03 Coeff-Com: 0.364D-02-0.581D-02-0.444D-02 0.110D-01 0.327D-01-0.808D-01 Coeff-Com: -0.169D+00 0.613D+00 0.600D+00 Coeff: -0.195D-04 0.328D-04 0.877D-04-0.107D-03-0.432D-03 0.483D-03 Coeff: 0.364D-02-0.581D-02-0.444D-02 0.110D-01 0.327D-01-0.808D-01 Coeff: -0.169D+00 0.613D+00 0.600D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.21D-07 DE= 3.97D-08 OVMax= 1.07D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 4.22D-09 CP: 1.00D+00 9.44D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.59D+00 2.89D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.64D+00 2.01D+00 1.68D+00 2.00D+00 CP: 2.06D+00 1.64D+00 8.85D-01 E= -4347.27780905667 Delta-E= -0.000000028202 Rises=F Damp=F DIIS: error= 2.03D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.27780910631 IErMin=16 ErrMin= 2.03D-09 ErrMax= 2.03D-09 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 4.18D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.27D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.511D-05 0.298D-04-0.584D-04-0.294D-03-0.658D-04 0.174D-02 Coeff-Com: 0.563D-04-0.484D-02-0.116D-02 0.186D-01 0.662D-02-0.426D-01 Coeff-Com: -0.156D+00-0.588D+00 0.177D+01 Coeff: 0.511D-05 0.298D-04-0.584D-04-0.294D-03-0.658D-04 0.174D-02 Coeff: 0.563D-04-0.484D-02-0.116D-02 0.186D-01 0.662D-02-0.426D-01 Coeff: -0.156D+00-0.588D+00 0.177D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=1.00D-07 DE=-2.82D-08 OVMax= 1.92D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27780906 A.U. after 19 cycles Convg = 0.3928D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635045647126D+03 PE=-4.101641948261D+04 EE= 1.924019457351D+04 Leave Link 502 at Sun Jul 27 22:27:29 2008, MaxMem= 1009254400 cpu: 11381.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27095 LenP2D= 95120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 27 22:29:42 2008, MaxMem= 1009254400 cpu: 240.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 27 22:29:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Sun Jul 27 22:50:13 2008, MaxMem= 1009254400 cpu: 2404.0 (Enter /share/apps//g03/l716.exe) Dipole = 3.60955710D-12-2.47268872D-12-5.32874850D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.002078195 2 47 -0.004603481 -0.008679726 -0.004905760 3 47 -0.004603481 0.008679726 -0.004905760 4 47 0.004603481 -0.008679726 -0.004905760 5 47 0.004603481 0.008679726 -0.004905760 6 47 0.000658674 0.000417173 -0.000177393 7 47 -0.001891309 0.000000000 0.003025157 8 47 0.000658674 -0.000417173 -0.000177393 9 47 0.000000000 -0.002676429 0.002719672 10 47 0.000000000 0.000000000 0.009964365 11 47 0.000000000 0.002676429 0.002719672 12 47 -0.000658674 0.000417173 -0.000177393 13 47 0.001891309 0.000000000 0.003025157 14 47 -0.000658674 -0.000417173 -0.000177393 15 47 0.003527361 0.001447042 -0.001363292 16 47 0.002047764 -0.001683955 -0.001241352 17 47 -0.002047764 -0.001683955 -0.001241352 18 47 -0.003527361 0.001447042 -0.001363292 19 47 0.003105599 -0.000295620 0.000054705 20 47 0.003284457 -0.002082630 0.002789135 21 47 -0.003284457 -0.002082630 0.002789135 22 47 -0.003105599 -0.000295620 0.000054705 23 47 0.003105599 0.000295620 0.000054705 24 47 0.003284457 0.002082630 0.002789135 25 47 -0.003284457 0.002082630 0.002789135 26 47 -0.003105599 0.000295620 0.000054705 27 47 0.003527361 -0.001447042 -0.001363292 28 47 0.002047764 0.001683955 -0.001241352 29 47 -0.002047764 0.001683955 -0.001241352 30 47 -0.003527361 -0.001447042 -0.001363292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009964365 RMS 0.003115451 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.002078( 61) 2 Ag -0.004603( 2) -0.008680( 32) -0.004906( 62) 3 Ag -0.004603( 3) 0.008680( 33) -0.004906( 63) 4 Ag 0.004603( 4) -0.008680( 34) -0.004906( 64) 5 Ag 0.004603( 5) 0.008680( 35) -0.004906( 65) 6 Ag 0.000659( 6) 0.000417( 36) -0.000177( 66) 7 Ag -0.001891( 7) 0.000000( 37) 0.003025( 67) 8 Ag 0.000659( 8) -0.000417( 38) -0.000177( 68) 9 Ag 0.000000( 9) -0.002676( 39) 0.002720( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009964( 70) 11 Ag 0.000000( 11) 0.002676( 41) 0.002720( 71) 12 Ag -0.000659( 12) 0.000417( 42) -0.000177( 72) 13 Ag 0.001891( 13) 0.000000( 43) 0.003025( 73) 14 Ag -0.000659( 14) -0.000417( 44) -0.000177( 74) 15 Ag 0.003527( 15) 0.001447( 45) -0.001363( 75) 16 Ag 0.002048( 16) -0.001684( 46) -0.001241( 76) 17 Ag -0.002048( 17) -0.001684( 47) -0.001241( 77) 18 Ag -0.003527( 18) 0.001447( 48) -0.001363( 78) 19 Ag 0.003106( 19) -0.000296( 49) 0.000055( 79) 20 Ag 0.003284( 20) -0.002083( 50) 0.002789( 80) 21 Ag -0.003284( 21) -0.002083( 51) 0.002789( 81) 22 Ag -0.003106( 22) -0.000296( 52) 0.000055( 82) 23 Ag 0.003106( 23) 0.000296( 53) 0.000055( 83) 24 Ag 0.003284( 24) 0.002083( 54) 0.002789( 84) 25 Ag -0.003284( 25) 0.002083( 55) 0.002789( 85) 26 Ag -0.003106( 26) 0.000296( 56) 0.000055( 86) 27 Ag 0.003527( 27) -0.001447( 57) -0.001363( 87) 28 Ag 0.002048( 28) 0.001684( 58) -0.001241( 88) 29 Ag -0.002048( 29) 0.001684( 59) -0.001241( 89) 30 Ag -0.003527( 30) -0.001447( 60) -0.001363( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009964365 RMS 0.003115451 Leave Link 716 at Sun Jul 27 22:50:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 The second derivative matrix: a x b y d a 7.61700 x -0.31775 2.10737 b -3.35509 0.01066 3.00061 y -0.61247 -2.36678 -0.79585 4.35631 d -0.19991 0.47070 -0.82607 0.38062 1.90445 c 0.61840 0.95445 0.76932 -2.50468 -0.20085 c c 1.79018 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88736 0.04132 -0.01390 0.00000 -0.01390 2.87346 x 4.11810 -0.01962 0.03181 0.00000 0.03181 4.14990 b 6.00856 0.00483 -0.02773 0.00000 -0.02773 5.98083 y 7.97739 0.02074 0.05534 0.00000 0.05534 8.03274 d 8.95641 -0.02558 -0.02442 0.00000 -0.02442 8.93199 c 11.97689 0.00096 0.07495 0.00000 0.07495 12.05183 Item Value Threshold Converged? Maximum Force 0.041317 0.000450 NO RMS Force 0.023099 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-4.215933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 27 22:50:42 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.520570 -1.520570 2.196034 3 3 Ag 0 -1.520570 1.520570 2.196034 4 4 Ag 0 1.520570 -1.520570 2.196034 5 5 Ag 0 1.520570 1.520570 2.196034 6 6 Ag 0 -3.164918 -3.164918 4.250740 7 7 Ag 0 -3.164918 0.000000 4.250740 8 8 Ag 0 -3.164918 3.164918 4.250740 9 9 Ag 0 0.000000 -3.164918 4.250740 10 10 Ag 0 0.000000 0.000000 4.250740 11 11 Ag 0 0.000000 3.164918 4.250740 12 12 Ag 0 3.164918 -3.164918 4.250740 13 13 Ag 0 3.164918 0.000000 4.250740 14 14 Ag 0 3.164918 3.164918 4.250740 15 15 Ag 0 -4.726605 -4.726605 6.377555 16 16 Ag 0 -1.520570 -4.726605 6.377555 17 17 Ag 0 1.520570 -4.726605 6.377555 18 18 Ag 0 4.726605 -4.726605 6.377555 19 19 Ag 0 -4.726605 -1.520570 6.377555 20 20 Ag 0 -1.520570 -1.520570 6.377555 21 21 Ag 0 1.520570 -1.520570 6.377555 22 22 Ag 0 4.726605 -1.520570 6.377555 23 23 Ag 0 -4.726605 1.520570 6.377555 24 24 Ag 0 -1.520570 1.520570 6.377555 25 25 Ag 0 1.520570 1.520570 6.377555 26 26 Ag 0 4.726605 1.520570 6.377555 27 27 Ag 0 -4.726605 4.726605 6.377555 28 28 Ag 0 -1.520570 4.726605 6.377555 29 29 Ag 0 1.520570 4.726605 6.377555 30 30 Ag 0 4.726605 4.726605 6.377555 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.520570 -1.520570 2.196034 3 47 10471001 -1.520570 1.520570 2.196034 4 47 10471001 1.520570 -1.520570 2.196034 5 47 10471001 1.520570 1.520570 2.196034 6 47 10471001 -3.164918 -3.164918 4.250740 7 47 10471001 -3.164918 0.000000 4.250740 8 47 10471001 -3.164918 3.164918 4.250740 9 47 10471001 0.000000 -3.164918 4.250740 10 47 10471001 0.000000 0.000000 4.250740 11 47 10471001 0.000000 3.164918 4.250740 12 47 10471001 3.164918 -3.164918 4.250740 13 47 10471001 3.164918 0.000000 4.250740 14 47 10471001 3.164918 3.164918 4.250740 15 47 10471001 -4.726605 -4.726605 6.377555 16 47 10471001 -1.520570 -4.726605 6.377555 17 47 10471001 1.520570 -4.726605 6.377555 18 47 10471001 4.726605 -4.726605 6.377555 19 47 10471001 -4.726605 -1.520570 6.377555 20 47 10471001 -1.520570 -1.520570 6.377555 21 47 10471001 1.520570 -1.520570 6.377555 22 47 10471001 4.726605 -1.520570 6.377555 23 47 10471001 -4.726605 1.520570 6.377555 24 47 10471001 -1.520570 1.520570 6.377555 25 47 10471001 1.520570 1.520570 6.377555 26 47 10471001 4.726605 1.520570 6.377555 27 47 10471001 -4.726605 4.726605 6.377555 28 47 10471001 -1.520570 4.726605 6.377555 29 47 10471001 1.520570 4.726605 6.377555 30 47 10471001 4.726605 4.726605 6.377555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.073570 0.000000 3 Ag 3.073570 3.041139 0.000000 4 Ag 3.073570 3.041139 4.300820 0.000000 5 Ag 3.073570 4.300820 3.041139 3.041139 0.000000 6 Ag 6.172698 3.103156 5.373964 5.373964 6.937536 7 Ag 5.299575 3.039380 3.039380 5.337391 5.337391 8 Ag 6.172698 5.373964 3.103156 6.937536 5.373964 9 Ag 5.299575 3.039380 5.337391 3.039380 5.337391 10 Ag 4.250740 2.974236 2.974236 2.974236 2.974236 11 Ag 5.299575 5.337391 3.039380 5.337391 3.039380 12 Ag 6.172698 5.373964 6.937536 3.103156 5.373964 13 Ag 5.299575 5.337391 5.337391 3.039380 3.039380 14 Ag 6.172698 6.937536 5.373964 5.373964 3.103156 15 Ag 9.238766 6.167856 8.172574 8.172574 9.774431 16 Ag 8.082459 5.269135 7.517467 6.083774 8.109305 17 Ag 8.082459 6.083774 8.109305 5.269135 7.517467 18 Ag 9.238766 8.172574 9.774431 6.167856 8.172574 19 Ag 8.082459 5.269135 6.083774 7.517467 8.109305 20 Ag 6.730340 4.181521 5.170459 5.170459 5.998514 21 Ag 6.730340 5.170459 5.998514 4.181521 5.170459 22 Ag 8.082459 7.517467 8.109305 5.269135 6.083774 23 Ag 8.082459 6.083774 5.269135 8.109305 7.517467 24 Ag 6.730340 5.170459 4.181521 5.998514 5.170459 25 Ag 6.730340 5.998514 5.170459 5.170459 4.181521 26 Ag 8.082459 8.109305 7.517467 6.083774 5.269135 27 Ag 9.238766 8.172574 6.167856 9.774431 8.172574 28 Ag 8.082459 7.517467 5.269135 8.109305 6.083774 29 Ag 8.082459 8.109305 6.083774 7.517467 5.269135 30 Ag 9.238766 9.774431 8.172574 8.172574 6.167856 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.164918 0.000000 8 Ag 6.329835 3.164918 0.000000 9 Ag 3.164918 4.475869 7.076971 0.000000 10 Ag 4.475869 3.164918 4.475869 3.164918 0.000000 11 Ag 7.076971 4.475869 3.164918 6.329835 3.164918 12 Ag 6.329835 7.076971 8.951739 3.164918 4.475869 13 Ag 7.076971 6.329835 7.076971 4.475869 3.164918 14 Ag 8.951739 7.076971 6.329835 7.076971 4.475869 15 Ag 3.066117 5.413225 8.320958 5.413225 7.014623 16 Ag 3.109033 5.437648 8.336867 3.045380 5.401506 17 Ag 5.377360 6.986983 9.420895 3.045380 5.401506 18 Ag 8.320958 9.441412 11.361144 5.413225 7.014623 19 Ag 3.109033 3.045380 5.377360 5.437648 5.401506 20 Ag 3.151365 3.088584 5.401945 3.088584 3.024501 21 Ag 5.401945 5.365563 6.959233 3.088584 3.024501 22 Ag 8.336867 8.313339 9.420895 5.437648 5.401506 23 Ag 5.377360 3.045380 3.109033 6.986983 5.401506 24 Ag 5.401945 3.088584 3.151365 5.365563 3.024501 25 Ag 6.959233 5.365563 5.401945 5.365563 3.024501 26 Ag 9.420895 8.313339 8.336867 6.986983 5.401506 27 Ag 8.320958 5.413225 3.066117 9.441412 7.014623 28 Ag 8.336867 5.437648 3.109033 8.313339 5.401506 29 Ag 9.420895 6.986983 5.377360 8.313339 5.401506 30 Ag 11.361144 9.441412 8.320958 9.441412 7.014623 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.076971 0.000000 13 Ag 4.475869 3.164918 0.000000 14 Ag 3.164918 6.329835 3.164918 0.000000 15 Ag 9.441412 8.320958 9.441412 11.361144 0.000000 16 Ag 8.313339 5.377360 6.986983 9.420895 3.206035 17 Ag 8.313339 3.109033 5.437648 8.336867 6.247175 18 Ag 9.441412 3.066117 5.413225 8.320958 9.453210 19 Ag 6.986983 8.336867 8.313339 9.420895 3.206035 20 Ag 5.365563 5.401945 5.365563 6.959233 4.534019 21 Ag 5.365563 3.151365 3.088584 5.401945 7.021813 22 Ag 6.986983 3.109033 3.045380 5.377360 9.982076 23 Ag 5.437648 9.420895 8.313339 8.336867 6.247175 24 Ag 3.088584 6.959233 5.365563 5.401945 7.021813 25 Ag 3.088584 5.401945 3.088584 3.151365 8.834839 26 Ag 5.437648 5.377360 3.045380 3.109033 11.330948 27 Ag 5.413225 11.361144 9.441412 8.320958 9.453210 28 Ag 3.045380 9.420895 6.986983 5.377360 9.982076 29 Ag 3.045380 8.336867 5.437648 3.109033 11.330948 30 Ag 5.413225 8.320958 5.413225 3.066117 13.368858 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.041139 0.000000 18 Ag 6.247175 3.206035 0.000000 19 Ag 4.534019 7.021813 9.982076 0.000000 20 Ag 3.206035 4.418958 7.021813 3.206035 0.000000 21 Ag 4.418958 3.206035 4.534019 6.247175 3.041139 22 Ag 7.021813 4.534019 3.206035 9.453210 6.247175 23 Ag 7.021813 8.834839 11.330948 3.041139 4.418958 24 Ag 6.247175 6.948073 8.834839 4.418958 3.041139 25 Ag 6.948073 6.247175 7.021813 6.948073 4.300820 26 Ag 8.834839 7.021813 6.247175 9.930343 6.948073 27 Ag 9.982076 11.330948 13.368858 6.247175 7.021813 28 Ag 9.453210 9.930343 11.330948 7.021813 6.247175 29 Ag 9.930343 9.453210 9.982076 8.834839 6.948073 30 Ag 11.330948 9.982076 9.453210 11.330948 8.834839 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.206035 0.000000 23 Ag 6.948073 9.930343 0.000000 24 Ag 4.300820 6.948073 3.206035 0.000000 25 Ag 3.041139 4.418958 6.247175 3.041139 0.000000 26 Ag 4.418958 3.041139 9.453210 6.247175 3.206035 27 Ag 8.834839 11.330948 3.206035 4.534019 7.021813 28 Ag 6.948073 8.834839 4.534019 3.206035 4.418958 29 Ag 6.247175 7.021813 7.021813 4.418958 3.206035 30 Ag 7.021813 6.247175 9.982076 7.021813 4.534019 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.982076 0.000000 28 Ag 7.021813 3.206035 0.000000 29 Ag 4.534019 6.247175 3.041139 0.000000 30 Ag 3.206035 9.453210 6.247175 3.206035 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 61.4939 Ag2-Ag10-Ag4= 61.4939 Ag3-Ag10-Ag4= 92.6075 Ag2-Ag10-Ag5= 92.6075 Ag3-Ag10-Ag5= 61.4939 Ag4-Ag10-Ag5= 61.4939 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 4.969389 2 47 10471001 1.520570 1.520570 2.773355 3 47 10471001 -1.520570 1.520570 2.773355 4 47 10471001 1.520570 -1.520570 2.773355 5 47 10471001 -1.520570 -1.520570 2.773355 6 47 10471001 3.164918 3.164918 0.718649 7 47 10471001 0.000000 3.164918 0.718649 8 47 10471001 -3.164918 3.164918 0.718649 9 47 10471001 3.164918 0.000000 0.718649 10 47 10471001 0.000000 0.000000 0.718649 11 47 10471001 -3.164918 0.000000 0.718649 12 47 10471001 3.164918 -3.164918 0.718649 13 47 10471001 0.000000 -3.164918 0.718649 14 47 10471001 -3.164918 -3.164918 0.718649 15 47 10471001 4.726605 4.726605 -1.408166 16 47 10471001 4.726605 1.520570 -1.408166 17 47 10471001 4.726605 -1.520570 -1.408166 18 47 10471001 4.726605 -4.726605 -1.408166 19 47 10471001 1.520570 4.726605 -1.408166 20 47 10471001 1.520570 1.520570 -1.408166 21 47 10471001 1.520570 -1.520570 -1.408166 22 47 10471001 1.520570 -4.726605 -1.408166 23 47 10471001 -1.520570 4.726605 -1.408166 24 47 10471001 -1.520570 1.520570 -1.408166 25 47 10471001 -1.520570 -1.520570 -1.408166 26 47 10471001 -1.520570 -4.726605 -1.408166 27 47 10471001 -4.726605 4.726605 -1.408166 28 47 10471001 -4.726605 1.520570 -1.408166 29 47 10471001 -4.726605 -1.520570 -1.408166 30 47 10471001 -4.726605 -4.726605 -1.408166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131899 0.0131899 0.0088669 Leave Link 202 at Sun Jul 27 22:50:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15817.7501388718 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 27 22:51:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27127 LenP2D= 95200. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Sun Jul 27 22:52:36 2008, MaxMem= 1009254400 cpu: 160.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 27 22:52:48 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (E) (E) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?F) (?F) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?H) (?H) (?F) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?I) (?G) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?I) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?J) (?G) (?I) (?J) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?G) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?G) (?K) (?K) (?G) (?K) (?G) (?K) (?K) (?K) (?G) (?G) (?G) (?K) (?K) (?J) (?J) (?G) (?G) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?J) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?G) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?G) (?J) (?J) (?K) (?K) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A2) (A1) (?I) (?I) (?I) (?I) (B1) (?I) (E) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29677.4920395838 Leave Link 401 at Sun Jul 27 22:53:51 2008, MaxMem= 1009254400 cpu: 104.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27803511005 DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27803511005 IErMin= 1 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.80D-04 MaxDP=1.32D-01 OVMax= 3.68D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.52D-04 CP: 1.01D+00 E= -4347.27820598770 Delta-E= -0.000170877644 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27820598770 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.221D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=3.18D-02 DE=-1.71D-04 OVMax= 2.41D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.63D-05 CP: 1.01D+00 9.36D-01 E= -4347.27821956777 Delta-E= -0.000013580073 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27821956777 IErMin= 3 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.379D+00 0.637D+00 Coeff: -0.166D-01 0.379D+00 0.637D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.00D-03 DE=-1.36D-05 OVMax= 7.55D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.01D+00 9.48D-01 9.90D-01 E= -4347.27822331584 Delta-E= -0.000003748071 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27822331584 IErMin= 4 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.159D+00 0.182D+00 0.976D+00 Coeff: 0.655D-03-0.159D+00 0.182D+00 0.976D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.84D-03 DE=-3.75D-06 OVMax= 8.73D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.49D-06 CP: 1.01D+00 9.45D-01 1.07D+00 1.10D+00 E= -4347.27822515006 Delta-E= -0.000001834218 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27822515006 IErMin= 5 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.108D+00-0.668D-01 0.296D+00 0.877D+00 Coeff: 0.261D-02-0.108D+00-0.668D-01 0.296D+00 0.877D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=2.69D-04 DE=-1.83D-06 OVMax= 3.87D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.01D+00 9.45D-01 1.08D+00 1.25D+00 1.29D+00 E= -4347.27822555338 Delta-E= -0.000000403325 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27822555338 IErMin= 6 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 5.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-04 0.259D-01-0.422D-01-0.166D+00 0.481D-01 0.113D+01 Coeff: 0.700D-04 0.259D-01-0.422D-01-0.166D+00 0.481D-01 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=1.01D-03 DE=-4.03D-07 OVMax= 2.38D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.01D+00 9.47D-01 1.05D+00 1.28D+00 1.60D+00 CP: 1.34D+00 E= -4347.27822566749 Delta-E= -0.000000114105 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27822566749 IErMin= 7 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.343D-01 0.893D-03-0.107D+00-0.164D+00 0.235D+00 Coeff-Com: 0.100D+01 Coeff: -0.699D-03 0.343D-01 0.893D-03-0.107D+00-0.164D+00 0.235D+00 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.72D-04 DE=-1.14D-07 OVMax= 1.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.01D+00 9.47D-01 1.04D+00 1.28D+00 1.71D+00 CP: 1.56D+00 1.59D+00 E= -4347.27822568619 Delta-E= -0.000000018699 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27822568619 IErMin= 8 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-04-0.370D-02 0.749D-02 0.300D-01-0.216D-01-0.207D+00 Coeff-Com: 0.737D-01 0.112D+01 Coeff: -0.595D-04-0.370D-02 0.749D-02 0.300D-01-0.216D-01-0.207D+00 Coeff: 0.737D-01 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=7.77D-05 DE=-1.87D-08 OVMax= 7.85D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.01D+00 9.47D-01 1.04D+00 1.29D+00 1.74D+00 CP: 1.55D+00 2.02D+00 1.57D+00 E= -4347.27822570145 Delta-E= -0.000000015261 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27822570145 IErMin= 9 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.126D-01 0.265D-02 0.466D-01 0.459D-01-0.159D+00 Coeff-Com: -0.314D+00 0.556D+00 0.835D+00 Coeff: 0.197D-03-0.126D-01 0.265D-02 0.466D-01 0.459D-01-0.159D+00 Coeff: -0.314D+00 0.556D+00 0.835D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=9.17D-05 DE=-1.53D-08 OVMax= 4.85D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.01D+00 9.46D-01 1.04D+00 1.28D+00 1.75D+00 CP: 1.57D+00 2.22D+00 2.04D+00 1.22D+00 E= -4347.27822569551 Delta-E= 0.000000005937 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27822570145 IErMin=10 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 6.75D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-04 0.729D-03-0.144D-02-0.850D-02 0.587D-02 0.598D-01 Coeff-Com: -0.246D-01-0.298D+00-0.320D-01 0.130D+01 Coeff: 0.233D-04 0.729D-03-0.144D-02-0.850D-02 0.587D-02 0.598D-01 Coeff: -0.246D-01-0.298D+00-0.320D-01 0.130D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=4.45D-05 DE= 5.94D-09 OVMax= 5.15D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.01D+00 9.46D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.55D+00 2.31D+00 2.30D+00 1.83D+00 1.77D+00 E= -4347.27822569914 Delta-E= -0.000000003627 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.27822570145 IErMin=11 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 6.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-04 0.473D-02-0.104D-02-0.168D-01-0.176D-01 0.485D-01 Coeff-Com: 0.124D+00-0.165D+00-0.406D+00-0.134D-01 0.144D+01 Coeff: -0.769D-04 0.473D-02-0.104D-02-0.168D-01-0.176D-01 0.485D-01 Coeff: 0.124D+00-0.165D+00-0.406D+00-0.134D-01 0.144D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=3.81D-05 DE=-3.63D-09 OVMax= 4.92D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.01D+00 9.46D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.53D+00 2.40D+00 2.51D+00 2.26D+00 2.68D+00 CP: 2.09D+00 E= -4347.27822570325 Delta-E= -0.000000004107 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.27822570325 IErMin=12 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-05-0.877D-03 0.725D-03 0.542D-02-0.249D-03-0.309D-01 Coeff-Com: -0.600D-02 0.155D+00-0.938D-02-0.493D+00-0.780D-02 0.139D+01 Coeff: 0.177D-05-0.877D-03 0.725D-03 0.542D-02-0.249D-03-0.309D-01 Coeff: -0.600D-02 0.155D+00-0.938D-02-0.493D+00-0.780D-02 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.94D-05 DE=-4.11D-09 OVMax= 3.55D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.01D+00 9.46D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.52D+00 2.46D+00 2.63D+00 2.52D+00 3.00D+00 CP: 3.00D+00 1.83D+00 E= -4347.27822569550 Delta-E= 0.000000007749 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.27822570325 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-04-0.175D-02 0.729D-03 0.612D-02 0.643D-02-0.212D-01 Coeff-Com: -0.430D-01 0.887D-01 0.121D+00-0.783D-01-0.488D+00 0.304D+00 Coeff-Com: 0.110D+01 Coeff: 0.264D-04-0.175D-02 0.729D-03 0.612D-02 0.643D-02-0.212D-01 Coeff: -0.430D-01 0.887D-01 0.121D+00-0.783D-01-0.488D+00 0.304D+00 Coeff: 0.110D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.02D-05 DE= 7.75D-09 OVMax= 1.67D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.85D-08 CP: 1.01D+00 9.46D-01 1.05D+00 1.28D+00 1.75D+00 CP: 1.52D+00 2.49D+00 2.68D+00 2.63D+00 3.00D+00 CP: 3.00D+00 2.41D+00 1.93D+00 E= -4347.27822569260 Delta-E= 0.000000002899 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.27822570325 IErMin=14 ErrMin= 7.00D-08 ErrMax= 7.00D-08 EMaxC= 1.00D-01 BMatC= 7.36D-13 BMatP= 3.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-05 0.254D-03-0.154D-03-0.172D-02 0.500D-03 0.726D-02 Coeff-Com: 0.399D-02-0.421D-01-0.141D-01 0.151D+00 0.294D-01-0.374D+00 Coeff-Com: -0.203D+00 0.144D+01 Coeff: -0.111D-05 0.254D-03-0.154D-03-0.172D-02 0.500D-03 0.726D-02 Coeff: 0.399D-02-0.421D-01-0.141D-01 0.151D+00 0.294D-01-0.374D+00 Coeff: -0.203D+00 0.144D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=1.27D-05 DE= 2.90D-09 OVMax= 8.80D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.01D+00 9.45D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.52D+00 2.50D+00 2.71D+00 2.67D+00 3.00D+00 CP: 3.00D+00 2.69D+00 2.44D+00 1.41D+00 E= -4347.27822568455 Delta-E= 0.000000008044 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.27822570325 IErMin=15 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 7.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.469D-03-0.222D-03-0.168D-02-0.152D-02 0.556D-02 Coeff-Com: 0.120D-01-0.258D-01-0.390D-01 0.329D-01 0.153D+00-0.123D+00 Coeff-Com: -0.382D+00 0.247D+00 0.112D+01 Coeff: -0.693D-05 0.469D-03-0.222D-03-0.168D-02-0.152D-02 0.556D-02 Coeff: 0.120D-01-0.258D-01-0.390D-01 0.329D-01 0.153D+00-0.123D+00 Coeff: -0.382D+00 0.247D+00 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.61D-06 DE= 8.04D-09 OVMax= 3.82D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.47D-09 CP: 1.01D+00 9.45D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.50D+00 2.72D+00 2.69D+00 3.00D+00 CP: 3.00D+00 2.79D+00 2.64D+00 1.58D+00 1.63D+00 E= -4347.27822569732 Delta-E= -0.000000012762 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.27822570325 IErMin=16 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 4.40D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-06-0.167D-05 0.345D-04 0.202D-03-0.336D-03-0.125D-02 Coeff-Com: 0.495D-03 0.876D-02-0.204D-02-0.409D-01 0.167D-01 0.934D-01 Coeff-Com: -0.662D-02-0.336D+00 0.351D-01 0.123D+01 Coeff: -0.808D-06-0.167D-05 0.345D-04 0.202D-03-0.336D-03-0.125D-02 Coeff: 0.495D-03 0.876D-02-0.204D-02-0.409D-01 0.167D-01 0.934D-01 Coeff: -0.662D-02-0.336D+00 0.351D-01 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.57D-06 DE=-1.28D-08 OVMax= 1.79D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.80D-09 CP: 1.01D+00 9.45D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.50D+00 2.72D+00 2.69D+00 3.00D+00 CP: 3.00D+00 2.81D+00 2.71D+00 1.66D+00 1.98D+00 CP: 1.66D+00 E= -4347.27822567050 Delta-E= 0.000000026812 Rises=F Damp=F DIIS: error= 6.29D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=12 EnMin= -4347.27822570325 IErMin=17 ErrMin= 6.29D-09 ErrMax= 6.29D-09 EMaxC= 1.00D-01 BMatC= 7.72D-15 BMatP= 4.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.09D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.15D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.154D-04-0.689D-05 0.120D-05-0.863D-04-0.103D-03 0.790D-03 Coeff-Com: 0.112D-02 0.485D-03-0.117D-01 0.776D-02 0.253D-01 0.273D-02 Coeff-Com: -0.154D+00-0.131D+00 0.126D+01 Coeff: 0.154D-04-0.689D-05 0.120D-05-0.863D-04-0.103D-03 0.790D-03 Coeff: 0.112D-02 0.485D-03-0.117D-01 0.776D-02 0.253D-01 0.273D-02 Coeff: -0.154D+00-0.131D+00 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=6.91D-07 DE= 2.68D-08 OVMax= 7.46D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.19D-09 CP: 1.01D+00 9.45D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.51D+00 2.72D+00 2.70D+00 3.00D+00 CP: 3.00D+00 2.83D+00 2.74D+00 1.69D+00 2.10D+00 CP: 1.93D+00 1.60D+00 E= -4347.27822562352 Delta-E= 0.000000046981 Rises=F Damp=F DIIS: error= 2.66D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.27822570325 IErMin=16 ErrMin= 2.66D-09 ErrMax= 2.66D-09 EMaxC= 1.00D-01 BMatC= 2.59D-15 BMatP= 7.72D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.142D-04 0.257D-04 0.992D-04-0.105D-03-0.743D-03 0.446D-03 Coeff-Com: 0.478D-02-0.420D-02-0.100D-01 0.739D-02 0.474D-01-0.510D-01 Coeff-Com: -0.186D+00 0.294D+00 0.898D+00 Coeff: -0.142D-04 0.257D-04 0.992D-04-0.105D-03-0.743D-03 0.446D-03 Coeff: 0.478D-02-0.420D-02-0.100D-01 0.739D-02 0.474D-01-0.510D-01 Coeff: -0.186D+00 0.294D+00 0.898D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=1.34D-07 DE= 4.70D-08 OVMax= 1.73D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 4.67D-09 CP: 1.01D+00 9.45D-01 1.05D+00 1.27D+00 1.75D+00 CP: 1.51D+00 2.51D+00 2.72D+00 2.70D+00 3.00D+00 CP: 3.00D+00 2.82D+00 2.74D+00 1.70D+00 2.14D+00 CP: 2.05D+00 1.80D+00 8.08D-01 E= -4347.27822565837 Delta-E= -0.000000034848 Rises=F Damp=F DIIS: error= 1.28D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.27822570325 IErMin=16 ErrMin= 1.28D-09 ErrMax= 1.28D-09 EMaxC= 1.00D-01 BMatC= 7.20D-16 BMatP= 2.59D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.03D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.192D-05 0.212D-04-0.109D-04-0.164D-03-0.218D-03 0.960D-03 Coeff-Com: 0.723D-03-0.311D-02-0.227D-02 0.119D-01 0.577D-02-0.251D-01 Coeff-Com: -0.113D+00-0.106D+00 0.123D+01 Coeff: -0.192D-05 0.212D-04-0.109D-04-0.164D-03-0.218D-03 0.960D-03 Coeff: 0.723D-03-0.311D-02-0.227D-02 0.119D-01 0.577D-02-0.251D-01 Coeff: -0.113D+00-0.106D+00 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.18D-09 MaxDP=1.20D-07 DE=-3.48D-08 OVMax= 1.38D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27822566 A.U. after 19 cycles Convg = 0.2180D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635038332767D+03 PE=-4.106402035370D+04 EE= 1.926395365641D+04 Leave Link 502 at Mon Jul 28 00:26:29 2008, MaxMem= 1009254400 cpu: 11035.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27127 LenP2D= 95200. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 00:28:42 2008, MaxMem= 1009254400 cpu: 242.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 00:28:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 00:49:16 2008, MaxMem= 1009254400 cpu: 2410.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.27373675D-13 2.61479727D-12-4.83707728D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.001731846 2 47 -0.004843782 -0.008931385 -0.004938678 3 47 -0.004843782 0.008931385 -0.004938678 4 47 0.004843782 -0.008931385 -0.004938678 5 47 0.004843782 0.008931385 -0.004938678 6 47 0.000419031 0.000159496 -0.000045736 7 47 -0.002057619 0.000000000 0.003014418 8 47 0.000419031 -0.000159496 -0.000045736 9 47 0.000000000 -0.002814620 0.002767038 10 47 0.000000000 0.000000000 0.009959608 11 47 0.000000000 0.002814620 0.002767038 12 47 -0.000419031 0.000159496 -0.000045736 13 47 0.002057619 0.000000000 0.003014418 14 47 -0.000419031 -0.000159496 -0.000045736 15 47 0.003517123 0.001468521 -0.001434416 16 47 0.001770256 -0.001715872 -0.001349459 17 47 -0.001770256 -0.001715872 -0.001349459 18 47 -0.003517123 0.001468521 -0.001434416 19 47 0.003141030 -0.000665613 -0.000067368 20 47 0.003034338 -0.002317572 0.002887989 21 47 -0.003034338 -0.002317572 0.002887989 22 47 -0.003141030 -0.000665613 -0.000067368 23 47 0.003141030 0.000665613 -0.000067368 24 47 0.003034338 0.002317572 0.002887989 25 47 -0.003034338 0.002317572 0.002887989 26 47 -0.003141030 0.000665613 -0.000067368 27 47 0.003517123 -0.001468521 -0.001434416 28 47 0.001770256 0.001715872 -0.001349459 29 47 -0.001770256 0.001715872 -0.001349459 30 47 -0.003517123 -0.001468521 -0.001434416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009959608 RMS 0.003166064 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.001732( 61) 2 Ag -0.004844( 2) -0.008931( 32) -0.004939( 62) 3 Ag -0.004844( 3) 0.008931( 33) -0.004939( 63) 4 Ag 0.004844( 4) -0.008931( 34) -0.004939( 64) 5 Ag 0.004844( 5) 0.008931( 35) -0.004939( 65) 6 Ag 0.000419( 6) 0.000159( 36) -0.000046( 66) 7 Ag -0.002058( 7) 0.000000( 37) 0.003014( 67) 8 Ag 0.000419( 8) -0.000159( 38) -0.000046( 68) 9 Ag 0.000000( 9) -0.002815( 39) 0.002767( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009960( 70) 11 Ag 0.000000( 11) 0.002815( 41) 0.002767( 71) 12 Ag -0.000419( 12) 0.000159( 42) -0.000046( 72) 13 Ag 0.002058( 13) 0.000000( 43) 0.003014( 73) 14 Ag -0.000419( 14) -0.000159( 44) -0.000046( 74) 15 Ag 0.003517( 15) 0.001469( 45) -0.001434( 75) 16 Ag 0.001770( 16) -0.001716( 46) -0.001349( 76) 17 Ag -0.001770( 17) -0.001716( 47) -0.001349( 77) 18 Ag -0.003517( 18) 0.001469( 48) -0.001434( 78) 19 Ag 0.003141( 19) -0.000666( 49) -0.000067( 79) 20 Ag 0.003034( 20) -0.002318( 50) 0.002888( 80) 21 Ag -0.003034( 21) -0.002318( 51) 0.002888( 81) 22 Ag -0.003141( 22) -0.000666( 52) -0.000067( 82) 23 Ag 0.003141( 23) 0.000666( 53) -0.000067( 83) 24 Ag 0.003034( 24) 0.002318( 54) 0.002888( 84) 25 Ag -0.003034( 25) 0.002318( 55) 0.002888( 85) 26 Ag -0.003141( 26) 0.000666( 56) -0.000067( 86) 27 Ag 0.003517( 27) -0.001469( 57) -0.001434( 87) 28 Ag 0.001770( 28) 0.001716( 58) -0.001349( 88) 29 Ag -0.001770( 29) 0.001716( 59) -0.001349( 89) 30 Ag -0.003517( 30) -0.001469( 60) -0.001434( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009959608 RMS 0.003166064 Leave Link 716 at Mon Jul 28 00:49:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 The second derivative matrix: a x b y d a 7.61807 x -0.31894 2.10716 b -3.35392 0.01054 3.00099 y -0.61463 -2.36694 -0.79626 4.35643 d -0.19890 0.47063 -0.82577 0.38033 1.90468 c 0.61555 0.95409 0.76890 -2.50478 -0.20113 c c 1.78969 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.662 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.87346 0.04782 -0.01390 0.00000 -0.01390 2.85956 x 4.14990 -0.01975 0.03181 0.00000 0.03181 4.18171 b 5.98083 0.00743 -0.02773 0.00000 -0.02773 5.95309 y 8.03274 0.02134 0.05534 0.00000 0.05534 8.08808 d 8.93199 -0.02564 -0.02442 0.00000 -0.02442 8.90757 c 12.05183 0.00015 0.07495 0.00000 0.07495 12.12678 Item Value Threshold Converged? Maximum Force 0.047815 0.000450 NO RMS Force 0.025314 0.000300 NO Maximum Displacement 0.074946 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-2.225020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 00:49:44 2008, MaxMem= 1009254400 cpu: 11.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.513212 -1.513212 2.212866 3 3 Ag 0 -1.513212 1.513212 2.212866 4 4 Ag 0 1.513212 -1.513212 2.212866 5 5 Ag 0 1.513212 1.513212 2.212866 6 6 Ag 0 -3.150242 -3.150242 4.280026 7 7 Ag 0 -3.150242 0.000000 4.280026 8 8 Ag 0 -3.150242 3.150242 4.280026 9 9 Ag 0 0.000000 -3.150242 4.280026 10 10 Ag 0 0.000000 0.000000 4.280026 11 11 Ag 0 0.000000 3.150242 4.280026 12 12 Ag 0 3.150242 -3.150242 4.280026 13 13 Ag 0 3.150242 0.000000 4.280026 14 14 Ag 0 3.150242 3.150242 4.280026 15 15 Ag 0 -4.713683 -4.713683 6.417215 16 16 Ag 0 -1.513212 -4.713683 6.417215 17 17 Ag 0 1.513212 -4.713683 6.417215 18 18 Ag 0 4.713683 -4.713683 6.417215 19 19 Ag 0 -4.713683 -1.513212 6.417215 20 20 Ag 0 -1.513212 -1.513212 6.417215 21 21 Ag 0 1.513212 -1.513212 6.417215 22 22 Ag 0 4.713683 -1.513212 6.417215 23 23 Ag 0 -4.713683 1.513212 6.417215 24 24 Ag 0 -1.513212 1.513212 6.417215 25 25 Ag 0 1.513212 1.513212 6.417215 26 26 Ag 0 4.713683 1.513212 6.417215 27 27 Ag 0 -4.713683 4.713683 6.417215 28 28 Ag 0 -1.513212 4.713683 6.417215 29 29 Ag 0 1.513212 4.713683 6.417215 30 30 Ag 0 4.713683 4.713683 6.417215 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.513212 -1.513212 2.212866 3 47 10471001 -1.513212 1.513212 2.212866 4 47 10471001 1.513212 -1.513212 2.212866 5 47 10471001 1.513212 1.513212 2.212866 6 47 10471001 -3.150242 -3.150242 4.280026 7 47 10471001 -3.150242 0.000000 4.280026 8 47 10471001 -3.150242 3.150242 4.280026 9 47 10471001 0.000000 -3.150242 4.280026 10 47 10471001 0.000000 0.000000 4.280026 11 47 10471001 0.000000 3.150242 4.280026 12 47 10471001 3.150242 -3.150242 4.280026 13 47 10471001 3.150242 0.000000 4.280026 14 47 10471001 3.150242 3.150242 4.280026 15 47 10471001 -4.713683 -4.713683 6.417215 16 47 10471001 -1.513212 -4.713683 6.417215 17 47 10471001 1.513212 -4.713683 6.417215 18 47 10471001 4.713683 -4.713683 6.417215 19 47 10471001 -4.713683 -1.513212 6.417215 20 47 10471001 -1.513212 -1.513212 6.417215 21 47 10471001 1.513212 -1.513212 6.417215 22 47 10471001 4.713683 -1.513212 6.417215 23 47 10471001 -4.713683 1.513212 6.417215 24 47 10471001 -1.513212 1.513212 6.417215 25 47 10471001 1.513212 1.513212 6.417215 26 47 10471001 4.713683 1.513212 6.417215 27 47 10471001 -4.713683 4.713683 6.417215 28 47 10471001 -1.513212 4.713683 6.417215 29 47 10471001 1.513212 4.713683 6.417215 30 47 10471001 4.713683 4.713683 6.417215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.078376 0.000000 3 Ag 3.078376 3.026424 0.000000 4 Ag 3.078376 3.026424 4.280010 0.000000 5 Ag 3.078376 4.280010 3.026424 3.026424 0.000000 6 Ag 6.177918 3.103688 5.357314 5.357314 6.911494 7 Ag 5.314381 3.040202 3.040202 5.320786 5.320786 8 Ag 6.177918 5.357314 3.103688 6.911494 5.357314 9 Ag 5.314381 3.040202 5.320786 3.040202 5.320786 10 Ag 4.280026 2.975361 2.975361 2.975361 2.975361 11 Ag 5.314381 5.320786 3.040202 5.320786 3.040202 12 Ag 6.177918 5.357314 6.911494 3.103688 5.357314 13 Ag 5.314381 5.320786 5.320786 3.040202 3.040202 14 Ag 6.177918 6.911494 5.357314 5.357314 3.103688 15 Ag 9.253014 6.177587 8.166626 8.166626 9.758330 16 Ag 8.104891 5.283897 7.513373 6.089237 8.100001 17 Ag 8.104891 6.089237 8.100001 5.283897 7.513373 18 Ag 9.253014 8.166626 9.758330 6.177587 8.166626 19 Ag 8.104891 5.283897 6.089237 7.513373 8.100001 20 Ag 6.764634 4.204349 5.180328 5.180328 5.999587 21 Ag 6.764634 5.180328 5.999587 4.204349 5.180328 22 Ag 8.104891 7.513373 8.100001 5.283897 6.089237 23 Ag 8.104891 6.089237 5.283897 8.100001 7.513373 24 Ag 6.764634 5.180328 4.204349 5.999587 5.180328 25 Ag 6.764634 5.999587 5.180328 5.180328 4.204349 26 Ag 8.104891 8.100001 7.513373 6.089237 5.283897 27 Ag 9.253014 8.166626 6.177587 9.758330 8.166626 28 Ag 8.104891 7.513373 5.283897 8.100001 6.089237 29 Ag 8.104891 8.100001 6.089237 7.513373 5.283897 30 Ag 9.253014 9.758330 8.166626 8.166626 6.177587 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.150242 0.000000 8 Ag 6.300483 3.150242 0.000000 9 Ag 3.150242 4.455115 7.044155 0.000000 10 Ag 4.455115 3.150242 4.455115 3.150242 0.000000 11 Ag 7.044155 4.455115 3.150242 6.300483 3.150242 12 Ag 6.300483 7.044155 8.910229 3.150242 4.455115 13 Ag 7.044155 6.300483 7.044155 4.455115 3.150242 14 Ag 8.910229 7.044155 6.300483 7.044155 4.455115 15 Ag 3.075106 5.406545 8.297785 5.406545 7.000371 16 Ag 3.113164 5.428282 8.311965 3.049875 5.392235 17 Ag 5.362810 6.966648 9.389179 3.049875 5.392235 18 Ag 8.297785 9.414228 11.324761 5.406545 7.000371 19 Ag 3.113164 3.049875 5.362810 5.428282 5.392235 20 Ag 3.150763 3.088244 5.384723 3.088244 3.024434 21 Ag 5.384723 5.348382 6.932761 3.088244 3.024434 22 Ag 8.311965 8.288468 9.389179 5.428282 5.392235 23 Ag 5.362810 3.049875 3.113164 6.966648 5.392235 24 Ag 5.384723 3.088244 3.150763 5.348382 3.024434 25 Ag 6.932761 5.348382 5.384723 5.348382 3.024434 26 Ag 9.389179 8.288468 8.311965 6.966648 5.392235 27 Ag 8.297785 5.406545 3.075106 9.414228 7.000371 28 Ag 8.311965 5.428282 3.113164 8.288468 5.392235 29 Ag 9.389179 6.966648 5.362810 8.288468 5.392235 30 Ag 11.324761 9.414228 8.297785 9.414228 7.000371 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.044155 0.000000 13 Ag 4.455115 3.150242 0.000000 14 Ag 3.150242 6.300483 3.150242 0.000000 15 Ag 9.414228 8.297785 9.414228 11.324761 0.000000 16 Ag 8.288468 5.362810 6.966648 9.389179 3.200471 17 Ag 8.288468 3.113164 5.428282 8.311965 6.226895 18 Ag 9.414228 3.075106 5.406545 8.297785 9.427366 19 Ag 6.966648 8.311965 8.288468 9.389179 3.200471 20 Ag 5.348382 5.384723 5.348382 6.932761 4.526149 21 Ag 5.348382 3.150763 3.088244 5.384723 7.001231 22 Ag 6.966648 3.113164 3.049875 5.362810 9.955815 23 Ag 5.428282 9.389179 8.288468 8.311965 6.226895 24 Ag 3.088244 6.932761 5.348382 5.384723 7.001231 25 Ag 3.088244 5.384723 3.088244 3.150763 8.806160 26 Ag 5.428282 5.362810 3.049875 3.113164 11.298206 27 Ag 5.406545 11.324761 9.414228 8.297785 9.427366 28 Ag 3.049875 9.389179 6.966648 5.362810 9.955815 29 Ag 3.049875 8.311965 5.428282 3.113164 11.298206 30 Ag 5.406545 8.297785 5.406545 3.075106 13.332309 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.026424 0.000000 18 Ag 6.226895 3.200471 0.000000 19 Ag 4.526149 7.001231 9.955815 0.000000 20 Ag 3.200471 4.404799 7.001231 3.200471 0.000000 21 Ag 4.404799 3.200471 4.526149 6.226895 3.026424 22 Ag 7.001231 4.526149 3.200471 9.427366 6.226895 23 Ag 7.001231 8.806160 11.298206 3.026424 4.404799 24 Ag 6.226895 6.923400 8.806160 4.404799 3.026424 25 Ag 6.923400 6.226895 7.001231 6.923400 4.280010 26 Ag 8.806160 7.001231 6.226895 9.901236 6.923400 27 Ag 9.955815 11.298206 13.332309 6.226895 7.001231 28 Ag 9.427366 9.901236 11.298206 7.001231 6.226895 29 Ag 9.901236 9.427366 9.955815 8.806160 6.923400 30 Ag 11.298206 9.955815 9.427366 11.298206 8.806160 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.200471 0.000000 23 Ag 6.923400 9.901236 0.000000 24 Ag 4.280010 6.923400 3.200471 0.000000 25 Ag 3.026424 4.404799 6.226895 3.026424 0.000000 26 Ag 4.404799 3.026424 9.427366 6.226895 3.200471 27 Ag 8.806160 11.298206 3.200471 4.526149 7.001231 28 Ag 6.923400 8.806160 4.526149 3.200471 4.404799 29 Ag 6.226895 7.001231 7.001231 4.404799 3.200471 30 Ag 7.001231 6.226895 9.955815 7.001231 4.526149 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.955815 0.000000 28 Ag 7.001231 3.200471 0.000000 29 Ag 4.526149 6.226895 3.026424 0.000000 30 Ag 3.200471 9.427366 6.226895 3.200471 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 61.1387 Ag2-Ag10-Ag4= 61.1387 Ag3-Ag10-Ag4= 91.9839 Ag2-Ag10-Ag5= 91.9839 Ag3-Ag10-Ag5= 61.1387 Ag4-Ag10-Ag5= 61.1387 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.001571 2 47 10471001 1.513212 1.513212 2.788705 3 47 10471001 -1.513212 1.513212 2.788705 4 47 10471001 1.513212 -1.513212 2.788705 5 47 10471001 -1.513212 -1.513212 2.788705 6 47 10471001 3.150242 3.150242 0.721545 7 47 10471001 0.000000 3.150242 0.721545 8 47 10471001 -3.150242 3.150242 0.721545 9 47 10471001 3.150242 0.000000 0.721545 10 47 10471001 0.000000 0.000000 0.721545 11 47 10471001 -3.150242 0.000000 0.721545 12 47 10471001 3.150242 -3.150242 0.721545 13 47 10471001 0.000000 -3.150242 0.721545 14 47 10471001 -3.150242 -3.150242 0.721545 15 47 10471001 4.713683 4.713683 -1.415644 16 47 10471001 4.713683 1.513212 -1.415644 17 47 10471001 4.713683 -1.513212 -1.415644 18 47 10471001 4.713683 -4.713683 -1.415644 19 47 10471001 1.513212 4.713683 -1.415644 20 47 10471001 1.513212 1.513212 -1.415644 21 47 10471001 1.513212 -1.513212 -1.415644 22 47 10471001 1.513212 -4.713683 -1.415644 23 47 10471001 -1.513212 4.713683 -1.415644 24 47 10471001 -1.513212 1.513212 -1.415644 25 47 10471001 -1.513212 -1.513212 -1.415644 26 47 10471001 -1.513212 -4.713683 -1.415644 27 47 10471001 -4.713683 4.713683 -1.415644 28 47 10471001 -4.713683 1.513212 -1.415644 29 47 10471001 -4.713683 -1.513212 -1.415644 30 47 10471001 -4.713683 -4.713683 -1.415644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132180 0.0132180 0.0089272 Leave Link 202 at Mon Jul 28 00:49:56 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15841.7048154874 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 00:50:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27127 LenP2D= 95336. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 00:51:34 2008, MaxMem= 1009254400 cpu: 149.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 00:51:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?E) (?D) (?D) (?C) (?D) (?D) (?D) (?E) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?F) (?F) (?F) (?F) (?G) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?H) (?H) (?G) (?F) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?G) (?J) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?I) (?G) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?I) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?J) (?G) (?I) (?J) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?J) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?G) (?K) (?G) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?G) (?G) (?K) (?J) (?K) (?J) (?J) (?G) (?G) (?K) (?K) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?J) (?G) (?J) (?G) (?K) (?K) (?K) (?K) (?G) (?J) (?G) (?K) (?K) (?J) (?J) (?K) (?K) (?G) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?G) (?J) (?K) (?K) (?K) (?G) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?K) (?K) (?G) (?K) (?J) (?K) (?G) (?G) (?J) (?K) (?K) (?G) (?J) (?J) (?K) (?K) (?J) (?G) (?G) (?K) (?K) (?K) (?K) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?G) (?J) (?K) (?K) (?J) (?G) (?J) (?G) (?K) (?K) (?J) (?K) (?K) (?J) (?J) (?G) (?K) (?K) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A2) (A1) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29642.2008317549 Leave Link 401 at Mon Jul 28 00:52:48 2008, MaxMem= 1009254400 cpu: 102.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27825083761 DIIS: error= 2.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27825083761 IErMin= 1 ErrMin= 2.31D-03 ErrMax= 2.31D-03 EMaxC= 1.00D-01 BMatC= 2.35D-04 BMatP= 2.35D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.89D-04 MaxDP=1.33D-01 OVMax= 3.70D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.58D-04 CP: 1.01D+00 E= -4347.27842311254 Delta-E= -0.000172274929 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27842311254 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 2.35D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.212D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.17D-05 MaxDP=3.27D-02 DE=-1.72D-04 OVMax= 2.39D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 1.01D+00 9.39D-01 E= -4347.27843665493 Delta-E= -0.000013542391 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27843665493 IErMin= 3 ErrMin= 5.18D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.385D+00 0.631D+00 Coeff: -0.164D-01 0.385D+00 0.631D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.10D-03 DE=-1.35D-05 OVMax= 7.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.01D+00 9.50D-01 9.93D-01 E= -4347.27844049811 Delta-E= -0.000003843179 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27844049811 IErMin= 4 ErrMin= 3.98D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.155D+00 0.177D+00 0.978D+00 Coeff: 0.552D-03-0.155D+00 0.177D+00 0.978D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.83D-03 DE=-3.84D-06 OVMax= 8.54D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.68D-06 CP: 1.01D+00 9.48D-01 1.07D+00 1.10D+00 E= -4347.27844233284 Delta-E= -0.000001834731 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27844233284 IErMin= 5 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 3.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.109D+00-0.680D-01 0.297D+00 0.877D+00 Coeff: 0.256D-02-0.109D+00-0.680D-01 0.297D+00 0.877D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=2.94D-04 DE=-1.83D-06 OVMax= 3.77D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.01D+00 9.46D-01 1.08D+00 1.25D+00 1.29D+00 E= -4347.27844273621 Delta-E= -0.000000403368 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27844273621 IErMin= 6 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 9.32D-09 BMatP= 5.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-04 0.245D-01-0.405D-01-0.162D+00 0.472D-01 0.113D+01 Coeff: 0.950D-04 0.245D-01-0.405D-01-0.162D+00 0.472D-01 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.01D-03 DE=-4.03D-07 OVMax= 2.44D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.01D+00 9.48D-01 1.05D+00 1.28D+00 1.61D+00 CP: 1.34D+00 E= -4347.27844284726 Delta-E= -0.000000111049 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27844284726 IErMin= 7 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 9.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-03 0.341D-01 0.196D-02-0.105D+00-0.167D+00 0.230D+00 Coeff-Com: 0.101D+01 Coeff: -0.682D-03 0.341D-01 0.196D-02-0.105D+00-0.167D+00 0.230D+00 Coeff: 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.88D-04 DE=-1.11D-07 OVMax= 1.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.01D+00 9.48D-01 1.04D+00 1.28D+00 1.72D+00 CP: 1.56D+00 1.59D+00 E= -4347.27844286299 Delta-E= -0.000000015734 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27844286299 IErMin= 8 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-04-0.388D-02 0.689D-02 0.305D-01-0.189D-01-0.206D+00 Coeff-Com: 0.571D-01 0.113D+01 Coeff: -0.511D-04-0.388D-02 0.689D-02 0.305D-01-0.189D-01-0.206D+00 Coeff: 0.571D-01 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=6.96D-05 DE=-1.57D-08 OVMax= 7.31D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.01D+00 9.48D-01 1.04D+00 1.29D+00 1.74D+00 CP: 1.55D+00 2.01D+00 1.57D+00 E= -4347.27844287597 Delta-E= -0.000000012973 Rises=F Damp=F DIIS: error= 8.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27844287597 IErMin= 9 ErrMin= 8.39D-07 ErrMax= 8.39D-07 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.122D-01 0.205D-02 0.452D-01 0.455D-01-0.153D+00 Coeff-Com: -0.310D+00 0.558D+00 0.825D+00 Coeff: 0.187D-03-0.122D-01 0.205D-02 0.452D-01 0.455D-01-0.153D+00 Coeff: -0.310D+00 0.558D+00 0.825D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=8.55D-05 DE=-1.30D-08 OVMax= 4.30D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.01D+00 9.48D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.57D+00 2.19D+00 2.00D+00 1.18D+00 E= -4347.27844286698 Delta-E= 0.000000008986 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.27844287597 IErMin=10 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-04 0.413D-03-0.126D-02-0.691D-02 0.600D-02 0.534D-01 Coeff-Com: -0.283D-01-0.280D+00 0.869D-02 0.125D+01 Coeff: 0.255D-04 0.413D-03-0.126D-02-0.691D-02 0.600D-02 0.534D-01 Coeff: -0.283D-01-0.280D+00 0.869D-02 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=3.82D-05 DE= 8.99D-09 OVMax= 4.23D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 9.54D-08 CP: 1.01D+00 9.48D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.56D+00 2.27D+00 2.24D+00 1.73D+00 1.69D+00 E= -4347.27844287082 Delta-E= -0.000000003842 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.27844287597 IErMin=11 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.430D-02-0.828D-03-0.154D-01-0.163D-01 0.453D-01 Coeff-Com: 0.114D+00-0.164D+00-0.367D+00 0.103D-01 0.139D+01 Coeff: -0.677D-04 0.430D-02-0.828D-03-0.154D-01-0.163D-01 0.453D-01 Coeff: 0.114D+00-0.164D+00-0.367D+00 0.103D-01 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=3.08D-05 DE=-3.84D-09 OVMax= 3.90D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.01D+00 9.48D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.54D+00 2.34D+00 2.39D+00 2.09D+00 2.49D+00 CP: 2.02D+00 E= -4347.27844287506 Delta-E= -0.000000004231 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.27844287597 IErMin=12 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 7.72D-12 BMatP= 2.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-06-0.729D-03 0.589D-03 0.470D-02-0.285D-03-0.276D-01 Coeff-Com: -0.447D-02 0.143D+00-0.218D-01-0.458D+00-0.263D-01 0.139D+01 Coeff: 0.545D-06-0.729D-03 0.589D-03 0.470D-02-0.285D-03-0.276D-01 Coeff: -0.447D-02 0.143D+00-0.218D-01-0.458D+00-0.263D-01 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=2.54D-05 DE=-4.23D-09 OVMax= 2.97D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.01D+00 9.47D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.53D+00 2.38D+00 2.49D+00 2.30D+00 2.99D+00 CP: 2.97D+00 1.85D+00 E= -4347.27844287196 Delta-E= 0.000000003092 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.27844287597 IErMin=13 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 7.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04-0.164D-02 0.617D-03 0.577D-02 0.618D-02-0.200D-01 Coeff-Com: -0.410D-01 0.877D-01 0.111D+00-0.731D-01-0.493D+00 0.298D+00 Coeff-Com: 0.112D+01 Coeff: 0.242D-04-0.164D-02 0.617D-03 0.577D-02 0.618D-02-0.200D-01 Coeff: -0.410D-01 0.877D-01 0.111D+00-0.731D-01-0.493D+00 0.298D+00 Coeff: 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=1.80D-05 DE= 3.09D-09 OVMax= 1.52D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 6.13D-08 CP: 1.01D+00 9.47D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.53D+00 2.41D+00 2.53D+00 2.40D+00 3.00D+00 CP: 3.00D+00 2.48D+00 1.60D+00 E= -4347.27844286619 Delta-E= 0.000000005777 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.27844287597 IErMin=14 ErrMin= 6.37D-08 ErrMax= 6.37D-08 EMaxC= 1.00D-01 BMatC= 7.20D-13 BMatP= 2.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-06 0.234D-03-0.129D-03-0.163D-02 0.456D-03 0.689D-02 Coeff-Com: 0.390D-02-0.415D-01-0.121D-01 0.149D+00 0.403D-01-0.394D+00 Coeff-Com: -0.235D+00 0.148D+01 Coeff: -0.889D-06 0.234D-03-0.129D-03-0.163D-02 0.456D-03 0.689D-02 Coeff: 0.390D-02-0.415D-01-0.121D-01 0.149D+00 0.403D-01-0.394D+00 Coeff: -0.235D+00 0.148D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.28D-05 DE= 5.78D-09 OVMax= 9.10D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.01D+00 9.47D-01 1.05D+00 1.28D+00 1.76D+00 CP: 1.52D+00 2.42D+00 2.55D+00 2.43D+00 3.00D+00 CP: 3.00D+00 2.82D+00 2.21D+00 1.53D+00 E= -4347.27844285912 Delta-E= 0.000000007065 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 9 EnMin= -4347.27844287597 IErMin=15 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 7.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-05 0.462D-03-0.199D-03-0.166D-02-0.155D-02 0.545D-02 Coeff-Com: 0.121D-01-0.263D-01-0.385D-01 0.316D-01 0.166D+00-0.123D+00 Coeff-Com: -0.418D+00 0.250D+00 0.114D+01 Coeff: -0.673D-05 0.462D-03-0.199D-03-0.166D-02-0.155D-02 0.545D-02 Coeff: 0.121D-01-0.263D-01-0.385D-01 0.316D-01 0.166D+00-0.123D+00 Coeff: -0.418D+00 0.250D+00 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.96D-06 DE= 7.06D-09 OVMax= 4.22D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 1.01D+00 9.47D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.52D+00 2.43D+00 2.56D+00 2.45D+00 3.00D+00 CP: 3.00D+00 2.94D+00 2.49D+00 1.77D+00 1.73D+00 E= -4347.27844286710 Delta-E= -0.000000007974 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.27844287597 IErMin=16 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 4.56D-14 BMatP= 2.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-06-0.192D-05 0.318D-04 0.204D-03-0.322D-03-0.126D-02 Coeff-Com: 0.424D-03 0.913D-02-0.255D-02-0.421D-01 0.146D-01 0.104D+00 Coeff-Com: -0.232D-02-0.358D+00 0.343D-01 0.124D+01 Coeff: -0.791D-06-0.192D-05 0.318D-04 0.204D-03-0.322D-03-0.126D-02 Coeff: 0.424D-03 0.913D-02-0.255D-02-0.421D-01 0.146D-01 0.104D+00 Coeff: -0.232D-02-0.358D+00 0.343D-01 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.78D-06 DE=-7.97D-09 OVMax= 2.04D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.92D-09 CP: 1.01D+00 9.47D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.52D+00 2.43D+00 2.56D+00 2.46D+00 3.00D+00 CP: 3.00D+00 2.98D+00 2.60D+00 1.87D+00 2.16D+00 CP: 1.68D+00 E= -4347.27844284284 Delta-E= 0.000000024258 Rises=F Damp=F DIIS: error= 6.12D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin= 9 EnMin= -4347.27844287597 IErMin=17 ErrMin= 6.12D-09 ErrMax= 6.12D-09 EMaxC= 1.00D-01 BMatC= 8.30D-15 BMatP= 4.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.19D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.147D-04-0.375D-05-0.368D-05-0.988D-04-0.969D-04 0.902D-03 Coeff-Com: 0.108D-02 0.112D-03-0.121D-01 0.888D-02 0.265D-01 0.468D-03 Coeff-Com: -0.154D+00-0.121D+00 0.125D+01 Coeff: 0.147D-04-0.375D-05-0.368D-05-0.988D-04-0.969D-04 0.902D-03 Coeff: 0.108D-02 0.112D-03-0.121D-01 0.888D-02 0.265D-01 0.468D-03 Coeff: -0.154D+00-0.121D+00 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=8.71D-07 DE= 2.43D-08 OVMax= 8.19D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.90D-09 CP: 1.01D+00 9.47D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.52D+00 2.43D+00 2.56D+00 2.46D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.62D+00 1.91D+00 2.33D+00 CP: 1.90D+00 1.54D+00 E= -4347.27844275391 Delta-E= 0.000000088930 Rises=F Damp=F DIIS: error= 2.52D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin= 7 EnMin= -4347.27844287597 IErMin=16 ErrMin= 2.52D-09 ErrMax= 2.52D-09 EMaxC= 1.00D-01 BMatC= 2.55D-15 BMatP= 8.30D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.80D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.152D-04 0.259D-04 0.111D-03-0.106D-03-0.856D-03 0.542D-03 Coeff-Com: 0.532D-02-0.425D-02-0.124D-01 0.728D-02 0.546D-01-0.508D-01 Coeff-Com: -0.202D+00 0.270D+00 0.933D+00 Coeff: -0.152D-04 0.259D-04 0.111D-03-0.106D-03-0.856D-03 0.542D-03 Coeff: 0.532D-02-0.425D-02-0.124D-01 0.728D-02 0.546D-01-0.508D-01 Coeff: -0.202D+00 0.270D+00 0.933D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=1.68D-07 DE= 8.89D-08 OVMax= 2.09D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 4.55D-09 CP: 1.01D+00 9.47D-01 1.05D+00 1.27D+00 1.76D+00 CP: 1.52D+00 2.43D+00 2.56D+00 2.46D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.63D+00 1.91D+00 2.35D+00 CP: 2.03D+00 1.71D+00 3.37D-01 E= -4347.27844279999 Delta-E= -0.000000046082 Rises=F Damp=F DIIS: error= 1.20D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin= 6 EnMin= -4347.27844287597 IErMin=16 ErrMin= 1.20D-09 ErrMax= 1.20D-09 EMaxC= 1.00D-01 BMatC= 8.17D-16 BMatP= 2.55D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.59D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.187D-05 0.323D-04-0.242D-04-0.355D-03-0.789D-04 0.199D-02 Coeff-Com: 0.298D-03-0.626D-02-0.172D-02 0.245D-01 0.971D-03-0.709D-01 Coeff-Com: -0.890D-01 0.225D+00 0.916D+00 Coeff: 0.187D-05 0.323D-04-0.242D-04-0.355D-03-0.789D-04 0.199D-02 Coeff: 0.298D-03-0.626D-02-0.172D-02 0.245D-01 0.971D-03-0.709D-01 Coeff: -0.890D-01 0.225D+00 0.916D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=1.75D-07 DE=-4.61D-08 OVMax= 1.19D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27844280 A.U. after 19 cycles Convg = 0.2484D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635031490804D+03 PE=-4.111182913526D+04 EE= 1.928781438617D+04 Leave Link 502 at Mon Jul 28 02:25:31 2008, MaxMem= 1009254400 cpu: 11045.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27127 LenP2D= 95336. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 02:27:49 2008, MaxMem= 1009254400 cpu: 246.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 02:28:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 02:48:25 2008, MaxMem= 1009254400 cpu: 2415.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.16529009D-12 3.72324394D-12-4.32460590D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.001371696 2 47 -0.005102699 -0.009205160 -0.004964958 3 47 -0.005102699 0.009205160 -0.004964958 4 47 0.005102699 -0.009205160 -0.004964958 5 47 0.005102699 0.009205160 -0.004964958 6 47 0.000170161 -0.000106704 0.000081235 7 47 -0.002233638 0.000000000 0.003003074 8 47 0.000170161 0.000106704 0.000081235 9 47 0.000000000 -0.002961513 0.002809652 10 47 0.000000000 0.000000000 0.009941996 11 47 0.000000000 0.002961513 0.002809652 12 47 -0.000170161 -0.000106704 0.000081235 13 47 0.002233638 0.000000000 0.003003074 14 47 -0.000170161 0.000106704 0.000081235 15 47 0.003501386 0.001483515 -0.001500671 16 47 0.001471399 -0.001750391 -0.001455713 17 47 -0.001471399 -0.001750391 -0.001455713 18 47 -0.003501386 0.001483515 -0.001500671 19 47 0.003173404 -0.001056375 -0.000189003 20 47 0.002760443 -0.002571320 0.002980172 21 47 -0.002760443 -0.002571320 0.002980172 22 47 -0.003173404 -0.001056375 -0.000189003 23 47 0.003173404 0.001056375 -0.000189003 24 47 0.002760443 0.002571320 0.002980172 25 47 -0.002760443 0.002571320 0.002980172 26 47 -0.003173404 0.001056375 -0.000189003 27 47 0.003501386 -0.001483515 -0.001500671 28 47 0.001471399 0.001750391 -0.001455713 29 47 -0.001471399 0.001750391 -0.001455713 30 47 -0.003501386 -0.001483515 -0.001500671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941996 RMS 0.003227544 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.001372( 61) 2 Ag -0.005103( 2) -0.009205( 32) -0.004965( 62) 3 Ag -0.005103( 3) 0.009205( 33) -0.004965( 63) 4 Ag 0.005103( 4) -0.009205( 34) -0.004965( 64) 5 Ag 0.005103( 5) 0.009205( 35) -0.004965( 65) 6 Ag 0.000170( 6) -0.000107( 36) 0.000081( 66) 7 Ag -0.002234( 7) 0.000000( 37) 0.003003( 67) 8 Ag 0.000170( 8) 0.000107( 38) 0.000081( 68) 9 Ag 0.000000( 9) -0.002962( 39) 0.002810( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009942( 70) 11 Ag 0.000000( 11) 0.002962( 41) 0.002810( 71) 12 Ag -0.000170( 12) -0.000107( 42) 0.000081( 72) 13 Ag 0.002234( 13) 0.000000( 43) 0.003003( 73) 14 Ag -0.000170( 14) 0.000107( 44) 0.000081( 74) 15 Ag 0.003501( 15) 0.001484( 45) -0.001501( 75) 16 Ag 0.001471( 16) -0.001750( 46) -0.001456( 76) 17 Ag -0.001471( 17) -0.001750( 47) -0.001456( 77) 18 Ag -0.003501( 18) 0.001484( 48) -0.001501( 78) 19 Ag 0.003173( 19) -0.001056( 49) -0.000189( 79) 20 Ag 0.002760( 20) -0.002571( 50) 0.002980( 80) 21 Ag -0.002760( 21) -0.002571( 51) 0.002980( 81) 22 Ag -0.003173( 22) -0.001056( 52) -0.000189( 82) 23 Ag 0.003173( 23) 0.001056( 53) -0.000189( 83) 24 Ag 0.002760( 24) 0.002571( 54) 0.002980( 84) 25 Ag -0.002760( 25) 0.002571( 55) 0.002980( 85) 26 Ag -0.003173( 26) 0.001056( 56) -0.000189( 86) 27 Ag 0.003501( 27) -0.001484( 57) -0.001501( 87) 28 Ag 0.001471( 28) 0.001750( 58) -0.001456( 88) 29 Ag -0.001471( 29) 0.001750( 59) -0.001456( 89) 30 Ag -0.003501( 30) -0.001484( 60) -0.001501( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009941996 RMS 0.003227544 Leave Link 716 at Mon Jul 28 02:48:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 The second derivative matrix: a x b y d a 7.61922 x -0.32020 2.10692 b -3.35267 0.01040 3.00141 y -0.61693 -2.36711 -0.79670 4.35655 d -0.19782 0.47056 -0.82545 0.38003 1.90492 c 0.61250 0.95370 0.76843 -2.50490 -0.20141 c c 1.78916 Eigenvalues --- 0.00989 0.21103 0.96958 2.80002 7.38184 Eigenvalues --- 9.40582 RFO step: Lambda=-4.88313902D-03. Quartic linear search produced a step of 0.52160. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.85956 0.05481 -0.00725 0.00806 0.00081 2.86037 x 4.18171 -0.01986 0.01659 0.05243 0.06902 4.25073 b 5.95309 0.01014 -0.01447 0.00747 -0.00699 5.94610 y 8.08808 0.02189 0.02887 0.06769 0.09655 8.18463 d 8.90757 -0.02563 -0.01274 -0.02021 -0.03294 8.87463 c 12.12678 -0.00066 0.03909 0.05823 0.09732 12.22410 Item Value Threshold Converged? Maximum Force 0.054815 0.000450 NO RMS Force 0.027804 0.000300 NO Maximum Displacement 0.097318 0.001800 NO RMS Displacement 0.064151 0.001200 NO Predicted change in Energy=-1.301744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 02:48:54 2008, MaxMem= 1009254400 cpu: 11.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.513641 -1.513641 2.249391 3 3 Ag 0 -1.513641 1.513641 2.249391 4 4 Ag 0 1.513641 -1.513641 2.249391 5 5 Ag 0 1.513641 1.513641 2.249391 6 6 Ag 0 -3.146540 -3.146540 4.331120 7 7 Ag 0 -3.146540 0.000000 4.331120 8 8 Ag 0 -3.146540 3.146540 4.331120 9 9 Ag 0 0.000000 -3.146540 4.331120 10 10 Ag 0 0.000000 0.000000 4.331120 11 11 Ag 0 0.000000 3.146540 4.331120 12 12 Ag 0 3.146540 -3.146540 4.331120 13 13 Ag 0 3.146540 0.000000 4.331120 14 14 Ag 0 3.146540 3.146540 4.331120 15 15 Ag 0 -4.696250 -4.696250 6.468713 16 16 Ag 0 -1.513641 -4.696250 6.468713 17 17 Ag 0 1.513641 -4.696250 6.468713 18 18 Ag 0 4.696250 -4.696250 6.468713 19 19 Ag 0 -4.696250 -1.513641 6.468713 20 20 Ag 0 -1.513641 -1.513641 6.468713 21 21 Ag 0 1.513641 -1.513641 6.468713 22 22 Ag 0 4.696250 -1.513641 6.468713 23 23 Ag 0 -4.696250 1.513641 6.468713 24 24 Ag 0 -1.513641 1.513641 6.468713 25 25 Ag 0 1.513641 1.513641 6.468713 26 26 Ag 0 4.696250 1.513641 6.468713 27 27 Ag 0 -4.696250 4.696250 6.468713 28 28 Ag 0 -1.513641 4.696250 6.468713 29 29 Ag 0 1.513641 4.696250 6.468713 30 30 Ag 0 4.696250 4.696250 6.468713 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.513641 -1.513641 2.249391 3 47 10471001 -1.513641 1.513641 2.249391 4 47 10471001 1.513641 -1.513641 2.249391 5 47 10471001 1.513641 1.513641 2.249391 6 47 10471001 -3.146540 -3.146540 4.331120 7 47 10471001 -3.146540 0.000000 4.331120 8 47 10471001 -3.146540 3.146540 4.331120 9 47 10471001 0.000000 -3.146540 4.331120 10 47 10471001 0.000000 0.000000 4.331120 11 47 10471001 0.000000 3.146540 4.331120 12 47 10471001 3.146540 -3.146540 4.331120 13 47 10471001 3.146540 0.000000 4.331120 14 47 10471001 3.146540 3.146540 4.331120 15 47 10471001 -4.696250 -4.696250 6.468713 16 47 10471001 -1.513641 -4.696250 6.468713 17 47 10471001 1.513641 -4.696250 6.468713 18 47 10471001 4.696250 -4.696250 6.468713 19 47 10471001 -4.696250 -1.513641 6.468713 20 47 10471001 -1.513641 -1.513641 6.468713 21 47 10471001 1.513641 -1.513641 6.468713 22 47 10471001 4.696250 -1.513641 6.468713 23 47 10471001 -4.696250 1.513641 6.468713 24 47 10471001 -1.513641 1.513641 6.468713 25 47 10471001 1.513641 1.513641 6.468713 26 47 10471001 4.696250 1.513641 6.468713 27 47 10471001 -4.696250 4.696250 6.468713 28 47 10471001 -1.513641 4.696250 6.468713 29 47 10471001 1.513641 4.696250 6.468713 30 47 10471001 4.696250 4.696250 6.468713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.105154 0.000000 3 Ag 3.105154 3.027283 0.000000 4 Ag 3.105154 3.027283 4.281224 0.000000 5 Ag 3.105154 4.281224 3.027283 3.027283 0.000000 6 Ag 6.209672 3.109069 5.358847 5.358847 6.911453 7 Ag 5.353439 3.048124 3.048124 5.323720 5.323720 8 Ag 6.209672 5.358847 3.109069 6.911453 5.358847 9 Ag 5.353439 3.048124 5.323720 3.048124 5.323720 10 Ag 4.331120 2.985936 2.985936 2.985936 2.985936 11 Ag 5.353439 5.323720 3.048124 5.323720 3.048124 12 Ag 6.209672 5.358847 6.911453 3.109069 5.358847 13 Ag 5.353439 5.323720 5.323720 3.048124 3.048124 14 Ag 6.209672 6.911453 5.358847 5.358847 3.109069 15 Ag 9.271127 6.169334 8.154412 8.154412 9.743110 16 Ag 8.135732 5.285043 7.507692 6.090658 8.095053 17 Ag 8.135732 6.090658 8.095053 5.285043 7.507692 18 Ag 9.271127 8.154412 9.743110 6.169334 8.154412 19 Ag 8.135732 5.285043 6.090658 7.507692 8.095053 20 Ag 6.813697 4.219322 5.192988 5.192988 6.010953 21 Ag 6.813697 5.192988 6.010953 4.219322 5.192988 22 Ag 8.135732 7.507692 8.095053 5.285043 6.090658 23 Ag 8.135732 6.090658 5.285043 8.095053 7.507692 24 Ag 6.813697 5.192988 4.219322 6.010953 5.192988 25 Ag 6.813697 6.010953 5.192988 5.192988 4.219322 26 Ag 8.135732 8.095053 7.507692 6.090658 5.285043 27 Ag 9.271127 8.154412 6.169334 9.743110 8.154412 28 Ag 8.135732 7.507692 5.285043 8.095053 6.090658 29 Ag 8.135732 8.095053 6.090658 7.507692 5.285043 30 Ag 9.271127 9.743110 8.154412 8.154412 6.169334 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.146540 0.000000 8 Ag 6.293080 3.146540 0.000000 9 Ag 3.146540 4.449880 7.035878 0.000000 10 Ag 4.449880 3.146540 4.449880 3.146540 0.000000 11 Ag 7.035878 4.449880 3.146540 6.293080 3.146540 12 Ag 6.293080 7.035878 8.899760 3.146540 4.449880 13 Ag 7.035878 6.293080 7.035878 4.449880 3.146540 14 Ag 8.899760 7.035878 6.293080 7.035878 4.449880 15 Ag 3.061456 5.387548 8.275281 5.387548 6.977023 16 Ag 3.104395 5.412064 8.291262 3.043356 5.377284 17 Ag 5.356137 6.952796 9.369950 3.043356 5.377284 18 Ag 8.275281 9.387941 11.295487 5.387548 6.977023 19 Ag 3.104395 3.043356 5.356137 5.412064 5.377284 20 Ag 3.146748 3.086547 5.380795 3.086547 3.025149 21 Ag 5.380795 5.345812 6.928484 3.086547 3.025149 22 Ag 8.291262 8.268602 9.369950 5.412064 5.377284 23 Ag 5.356137 3.043356 3.104395 6.952796 5.377284 24 Ag 5.380795 3.086547 3.146748 5.345812 3.025149 25 Ag 6.928484 5.345812 5.380795 5.345812 3.025149 26 Ag 9.369950 8.268602 8.291262 6.952796 5.377284 27 Ag 8.275281 5.387548 3.061456 9.387941 6.977023 28 Ag 8.291262 5.412064 3.104395 8.268602 5.377284 29 Ag 9.369950 6.952796 5.356137 8.268602 5.377284 30 Ag 11.295487 9.387941 8.275281 9.387941 6.977023 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.035878 0.000000 13 Ag 4.449880 3.146540 0.000000 14 Ag 3.146540 6.293080 3.146540 0.000000 15 Ag 9.387941 8.275281 9.387941 11.295487 0.000000 16 Ag 8.268602 5.356137 6.952796 9.369950 3.182609 17 Ag 8.268602 3.104395 5.412064 8.291262 6.209892 18 Ag 9.387941 3.061456 5.387548 8.275281 9.392501 19 Ag 6.952796 8.291262 8.268602 9.369950 3.182609 20 Ag 5.345812 5.380795 5.345812 6.928484 4.500889 21 Ag 5.345812 3.146748 3.086547 5.380795 6.977948 22 Ag 6.952796 3.104395 3.043356 5.356137 9.917060 23 Ag 5.412064 9.369950 8.268602 8.291262 6.209892 24 Ag 3.086547 6.928484 5.345812 5.380795 6.977948 25 Ag 3.086547 5.380795 3.086547 3.146748 8.782113 26 Ag 5.412064 5.356137 3.043356 3.104395 11.259744 27 Ag 5.387548 11.295487 9.387941 8.275281 9.392501 28 Ag 3.043356 9.369950 6.952796 5.356137 9.917060 29 Ag 3.043356 8.291262 5.412064 3.104395 11.259744 30 Ag 5.387548 8.275281 5.387548 3.061456 13.283002 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.027283 0.000000 18 Ag 6.209892 3.182609 0.000000 19 Ag 4.500889 6.977948 9.917060 0.000000 20 Ag 3.182609 4.392430 6.977948 3.182609 0.000000 21 Ag 4.392430 3.182609 4.500889 6.209892 3.027283 22 Ag 6.977948 4.500889 3.182609 9.392501 6.209892 23 Ag 6.977948 8.782113 11.259744 3.027283 4.392430 24 Ag 6.209892 6.908487 8.782113 4.392430 3.027283 25 Ag 6.908487 6.209892 6.977948 6.908487 4.281224 26 Ag 8.782113 6.977948 6.209892 9.868309 6.908487 27 Ag 9.917060 11.259744 13.283002 6.209892 6.977948 28 Ag 9.392501 9.868309 11.259744 6.977948 6.209892 29 Ag 9.868309 9.392501 9.917060 8.782113 6.908487 30 Ag 11.259744 9.917060 9.392501 11.259744 8.782113 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.182609 0.000000 23 Ag 6.908487 9.868309 0.000000 24 Ag 4.281224 6.908487 3.182609 0.000000 25 Ag 3.027283 4.392430 6.209892 3.027283 0.000000 26 Ag 4.392430 3.027283 9.392501 6.209892 3.182609 27 Ag 8.782113 11.259744 3.182609 4.500889 6.977948 28 Ag 6.908487 8.782113 4.500889 3.182609 4.392430 29 Ag 6.209892 6.977948 6.977948 4.392430 3.182609 30 Ag 6.977948 6.209892 9.917060 6.977948 4.500889 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.917060 0.000000 28 Ag 6.977948 3.182609 0.000000 29 Ag 4.500889 6.209892 3.027283 0.000000 30 Ag 3.182609 9.392501 6.209892 3.182609 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 60.9183 Ag2-Ag10-Ag4= 60.9183 Ag3-Ag10-Ag4= 91.598 Ag2-Ag10-Ag5= 91.598 Ag3-Ag10-Ag5= 60.9183 Ag4-Ag10-Ag5= 60.9183 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.049235 2 47 10471001 1.513641 1.513641 2.799844 3 47 10471001 -1.513641 1.513641 2.799844 4 47 10471001 1.513641 -1.513641 2.799844 5 47 10471001 -1.513641 -1.513641 2.799844 6 47 10471001 3.146540 3.146540 0.718115 7 47 10471001 0.000000 3.146540 0.718115 8 47 10471001 -3.146540 3.146540 0.718115 9 47 10471001 3.146540 0.000000 0.718115 10 47 10471001 0.000000 0.000000 0.718115 11 47 10471001 -3.146540 0.000000 0.718115 12 47 10471001 3.146540 -3.146540 0.718115 13 47 10471001 0.000000 -3.146540 0.718115 14 47 10471001 -3.146540 -3.146540 0.718115 15 47 10471001 4.696250 4.696250 -1.419478 16 47 10471001 4.696250 1.513641 -1.419478 17 47 10471001 4.696250 -1.513641 -1.419478 18 47 10471001 4.696250 -4.696250 -1.419478 19 47 10471001 1.513641 4.696250 -1.419478 20 47 10471001 1.513641 1.513641 -1.419478 21 47 10471001 1.513641 -1.513641 -1.419478 22 47 10471001 1.513641 -4.696250 -1.419478 23 47 10471001 -1.513641 4.696250 -1.419478 24 47 10471001 -1.513641 1.513641 -1.419478 25 47 10471001 -1.513641 -1.513641 -1.419478 26 47 10471001 -1.513641 -4.696250 -1.419478 27 47 10471001 -4.696250 4.696250 -1.419478 28 47 10471001 -4.696250 1.513641 -1.419478 29 47 10471001 -4.696250 -1.513641 -1.419478 30 47 10471001 -4.696250 -4.696250 -1.419478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132394 0.0132394 0.0089759 Leave Link 202 at Mon Jul 28 02:49:05 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15858.0764051656 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 02:49:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27131 LenP2D= 95403. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 02:50:42 2008, MaxMem= 1009254400 cpu: 147.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 02:50:56 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?D) (?E) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?F) (?G) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?F) (?F) (?G) (?H) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?G) (?F) (?F) (?H) (?H) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?G) (?J) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?I) (?G) (?I) (?G) (?I) (?J) (?I) (?I) (?G) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?G) (?I) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?J) (?J) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?J) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?G) (?I) (?J) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?J) (?I) (?J) (?G) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (A1) (E) (E) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29618.0799870363 Leave Link 401 at Mon Jul 28 02:52:01 2008, MaxMem= 1009254400 cpu: 106.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27958516528 DIIS: error= 2.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27958516528 IErMin= 1 ErrMin= 2.36D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.29D-04 MaxDP=1.18D-01 OVMax= 2.87D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.26D-04 CP: 9.98D-01 E= -4347.27974032932 Delta-E= -0.000155164045 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.27974032932 IErMin= 2 ErrMin= 6.95D-05 ErrMax= 6.95D-05 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 3.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-02 0.101D+01 Coeff: -0.595D-02 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=6.27D-03 DE=-1.55D-04 OVMax= 1.76D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.30D-05 CP: 9.98D-01 1.02D+00 E= -4347.27974916527 Delta-E= -0.000008835945 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.27974916527 IErMin= 2 ErrMin= 6.95D-05 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 5.27D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.117D-01 0.434D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.117D-01 0.433D+00 0.578D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.56D-03 DE=-8.84D-06 OVMax= 8.61D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 9.98D-01 1.03D+00 9.14D-01 E= -4347.27975508228 Delta-E= -0.000005917009 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.27975508228 IErMin= 4 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02-0.545D-01 0.177D+00 0.879D+00 Coeff: -0.120D-02-0.545D-01 0.177D+00 0.879D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.40D-06 MaxDP=5.37D-04 DE=-5.92D-06 OVMax= 6.85D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 9.98D-01 1.04D+00 1.06D+00 1.00D+00 E= -4347.27975669109 Delta-E= -0.000001608809 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.27975669109 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.105D+00-0.862D-01 0.159D+00 0.103D+01 Coeff: 0.203D-02-0.105D+00-0.862D-01 0.159D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=6.41D-04 DE=-1.61D-06 OVMax= 5.15D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 9.98D-01 1.04D+00 1.11D+00 1.13D+00 1.63D+00 E= -4347.27975727028 Delta-E= -0.000000579195 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.27975727028 IErMin= 6 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-03 0.516D-01 0.117D-02-0.213D+00-0.337D+00 0.150D+01 Coeff: -0.526D-03 0.516D-01 0.117D-02-0.213D+00-0.337D+00 0.150D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=4.86D-04 DE=-5.79D-07 OVMax= 4.36D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 9.98D-01 1.04D+00 1.10D+00 1.15D+00 2.22D+00 CP: 1.72D+00 E= -4347.27975748127 Delta-E= -0.000000210992 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.27975748127 IErMin= 7 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.346D-01 0.239D-01-0.747D-01-0.329D+00 0.318D+00 Coeff-Com: 0.103D+01 Coeff: -0.541D-03 0.346D-01 0.239D-01-0.747D-01-0.329D+00 0.318D+00 Coeff: 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.99D-04 DE=-2.11D-07 OVMax= 2.79D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 9.98D-01 1.04D+00 1.09D+00 1.15D+00 2.44D+00 CP: 2.11D+00 1.40D+00 E= -4347.27975753879 Delta-E= -0.000000057520 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.27975753879 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.142D-01 0.871D-03 0.643D-01 0.848D-01-0.445D+00 Coeff-Com: 0.972D-01 0.121D+01 Coeff: 0.122D-03-0.142D-01 0.871D-03 0.643D-01 0.848D-01-0.445D+00 Coeff: 0.972D-01 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.65D-04 DE=-5.75D-08 OVMax= 1.97D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 9.98D-01 1.04D+00 1.09D+00 1.16D+00 2.53D+00 CP: 2.27D+00 1.89D+00 1.60D+00 E= -4347.27975755383 Delta-E= -0.000000015036 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.27975755383 IErMin= 9 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.144D-01-0.563D-02 0.445D-01 0.109D+00-0.248D+00 Coeff-Com: -0.164D+00 0.317D+00 0.962D+00 Coeff: 0.189D-03-0.144D-01-0.563D-02 0.445D-01 0.109D+00-0.248D+00 Coeff: -0.164D+00 0.317D+00 0.962D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.25D-04 DE=-1.50D-08 OVMax= 1.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 9.98D-01 1.04D+00 1.09D+00 1.17D+00 2.55D+00 CP: 2.30D+00 2.13D+00 2.02D+00 1.41D+00 E= -4347.27975756316 Delta-E= -0.000000009331 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.27975756316 IErMin=10 ErrMin= 8.68D-07 ErrMax= 8.68D-07 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.196D-02-0.333D-02-0.126D-02 0.270D-01 0.209D-01 Coeff-Com: -0.822D-01-0.286D+00 0.416D+00 0.911D+00 Coeff: 0.485D-04-0.196D-02-0.333D-02-0.126D-02 0.270D-01 0.209D-01 Coeff: -0.822D-01-0.286D+00 0.416D+00 0.911D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=1.01D-04 DE=-9.33D-09 OVMax= 7.70D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.57D+00 CP: 2.32D+00 2.29D+00 2.22D+00 1.96D+00 1.42D+00 E= -4347.27975755677 Delta-E= 0.000000006388 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.27975756316 IErMin=11 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04 0.605D-02 0.229D-02-0.197D-01-0.470D-01 0.109D+00 Coeff-Com: 0.849D-01-0.216D+00-0.318D+00 0.192D-01 0.138D+01 Coeff: -0.749D-04 0.605D-02 0.229D-02-0.197D-01-0.470D-01 0.109D+00 Coeff: 0.849D-01-0.216D+00-0.318D+00 0.192D-01 0.138D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=6.32D-05 DE= 6.39D-09 OVMax= 7.60D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 8.89D-08 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.58D+00 CP: 2.32D+00 2.39D+00 2.42D+00 2.42D+00 2.12D+00 CP: 1.97D+00 E= -4347.27975755363 Delta-E= 0.000000003147 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.27975756316 IErMin=12 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.487D-03 0.763D-03 0.552D-03-0.550D-02-0.109D-01 Coeff-Com: 0.266D-01 0.607D-01-0.572D-01-0.304D+00 0.188D-01 0.127D+01 Coeff: -0.150D-04 0.487D-03 0.763D-03 0.552D-03-0.550D-02-0.109D-01 Coeff: 0.266D-01 0.607D-01-0.572D-01-0.304D+00 0.188D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.72D-05 DE= 3.15D-09 OVMax= 3.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.69D-08 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.32D+00 2.45D+00 2.50D+00 2.63D+00 2.40D+00 CP: 2.82D+00 1.77D+00 E= -4347.27975754538 Delta-E= 0.000000008251 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.27975756316 IErMin=13 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-04-0.248D-02-0.769D-03 0.863D-02 0.182D-01-0.485D-01 Coeff-Com: -0.248D-01 0.915D-01 0.135D+00-0.840D-01-0.571D+00 0.256D+00 Coeff-Com: 0.122D+01 Coeff: 0.289D-04-0.248D-02-0.769D-03 0.863D-02 0.182D-01-0.485D-01 Coeff: -0.248D-01 0.915D-01 0.135D+00-0.840D-01-0.571D+00 0.256D+00 Coeff: 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.26D-05 DE= 8.25D-09 OVMax= 2.53D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.31D+00 2.48D+00 2.56D+00 2.76D+00 2.57D+00 CP: 3.00D+00 2.63D+00 1.91D+00 E= -4347.27975753439 Delta-E= 0.000000010990 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.27975756316 IErMin=14 ErrMin= 8.46D-08 ErrMax= 8.46D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 6.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-05 0.922D-03-0.367D-04-0.396D-02-0.610D-02 0.280D-01 Coeff-Com: -0.316D-02-0.723D-01-0.474D-03 0.150D+00 0.179D+00-0.589D+00 Coeff-Com: -0.414D+00 0.173D+01 Coeff: -0.708D-05 0.922D-03-0.367D-04-0.396D-02-0.610D-02 0.280D-01 Coeff: -0.316D-02-0.723D-01-0.474D-03 0.150D+00 0.179D+00-0.589D+00 Coeff: -0.414D+00 0.173D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.25D-05 DE= 1.10D-08 OVMax= 1.51D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.31D+00 2.49D+00 2.59D+00 2.83D+00 2.63D+00 CP: 3.00D+00 3.00D+00 2.94D+00 1.92D+00 E= -4347.27975752033 Delta-E= 0.000000014054 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.27975756316 IErMin=15 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-05 0.681D-03 0.185D-03-0.240D-02-0.504D-02 0.148D-01 Coeff-Com: 0.449D-02-0.299D-01-0.276D-01 0.362D-01 0.153D+00-0.134D+00 Coeff-Com: -0.327D+00 0.257D+00 0.106D+01 Coeff: -0.764D-05 0.681D-03 0.185D-03-0.240D-02-0.504D-02 0.148D-01 Coeff: 0.449D-02-0.299D-01-0.276D-01 0.362D-01 0.153D+00-0.134D+00 Coeff: -0.327D+00 0.257D+00 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=2.74D-06 DE= 1.41D-08 OVMax= 3.89D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.31D+00 2.49D+00 2.60D+00 2.85D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.16D+00 1.65D+00 E= -4347.27975751759 Delta-E= 0.000000002747 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.27975756316 IErMin=16 ErrMin= 1.85D-08 ErrMax= 1.85D-08 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 2.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-05-0.205D-03 0.594D-06 0.848D-03 0.148D-02-0.631D-02 Coeff-Com: 0.174D-03 0.164D-01 0.994D-03-0.306D-01-0.507D-01 0.139D+00 Coeff-Com: 0.107D+00-0.420D+00 0.178D-01 0.122D+01 Coeff: 0.153D-05-0.205D-03 0.594D-06 0.848D-03 0.148D-02-0.631D-02 Coeff: 0.174D-03 0.164D-01 0.994D-03-0.306D-01-0.507D-01 0.139D+00 Coeff: 0.107D+00-0.420D+00 0.178D-01 0.122D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.36D-06 DE= 2.75D-09 OVMax= 1.54D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.51D-09 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.31D+00 2.49D+00 2.60D+00 2.86D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.25D+00 1.88D+00 CP: 1.36D+00 E= -4347.27975747774 Delta-E= 0.000000039843 Rises=F Damp=F DIIS: error= 9.03D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=10 EnMin= -4347.27975756316 IErMin=17 ErrMin= 9.03D-09 ErrMax= 9.03D-09 EMaxC= 1.00D-01 BMatC= 9.21D-15 BMatP= 5.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05-0.895D-04-0.294D-04 0.303D-03 0.664D-03-0.186D-02 Coeff-Com: -0.610D-03 0.390D-02 0.293D-02-0.359D-02-0.192D-01 0.125D-01 Coeff-Com: 0.438D-01-0.174D-01-0.167D+00-0.336D-01 0.118D+01 Coeff: 0.107D-05-0.895D-04-0.294D-04 0.303D-03 0.664D-03-0.186D-02 Coeff: -0.610D-03 0.390D-02 0.293D-02-0.359D-02-0.192D-01 0.125D-01 Coeff: 0.438D-01-0.174D-01-0.167D+00-0.336D-01 0.118D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=5.07D-07 DE= 3.98D-08 OVMax= 3.80D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.95D-09 CP: 9.98D-01 1.04D+00 1.08D+00 1.18D+00 2.59D+00 CP: 2.31D+00 2.49D+00 2.60D+00 2.86D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.27D+00 1.93D+00 CP: 1.43D+00 1.32D+00 E= -4347.27975751826 Delta-E= -0.000000040516 Rises=F Damp=F DIIS: error= 3.92D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=10 EnMin= -4347.27975756316 IErMin=18 ErrMin= 3.92D-09 ErrMax= 3.92D-09 EMaxC= 1.00D-01 BMatC= 2.35D-15 BMatP= 9.21D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.37D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.59D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.134D-04 0.158D-04 0.160D-03-0.238D-03-0.547D-03 0.554D-03 Coeff-Com: 0.239D-02 0.103D-02-0.116D-01-0.298D-02 0.356D-01-0.104D-01 Coeff-Com: -0.138D+00-0.855D-01 0.121D+01 Coeff: -0.134D-04 0.158D-04 0.160D-03-0.238D-03-0.547D-03 0.554D-03 Coeff: 0.239D-02 0.103D-02-0.116D-01-0.298D-02 0.356D-01-0.104D-01 Coeff: -0.138D+00-0.855D-01 0.121D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.17D-09 MaxDP=8.67D-08 DE=-4.05D-08 OVMax= 2.15D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.27975752 A.U. after 18 cycles Convg = 0.2174D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635020269776D+03 PE=-4.114459976111D+04 EE= 1.930422332865D+04 Leave Link 502 at Mon Jul 28 04:21:38 2008, MaxMem= 1009254400 cpu: 10668.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27131 LenP2D= 95403. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 04:23:52 2008, MaxMem= 1009254400 cpu: 244.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 04:24:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 04:44:24 2008, MaxMem= 1009254400 cpu: 2408.3 (Enter /share/apps//g03/l716.exe) Dipole = 5.11590770D-13 3.75166564D-12-4.40130111D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000233432 2 47 -0.004792029 -0.008815007 -0.004761545 3 47 -0.004792029 0.008815007 -0.004761545 4 47 0.004792029 -0.008815007 -0.004761545 5 47 0.004792029 0.008815007 -0.004761545 6 47 0.000335903 0.000012426 -0.000455971 7 47 -0.001861997 0.000000000 0.002447862 8 47 0.000335903 -0.000012426 -0.000455971 9 47 0.000000000 -0.002660507 0.002268486 10 47 0.000000000 0.000000000 0.009190667 11 47 0.000000000 0.002660507 0.002268486 12 47 -0.000335903 0.000012426 -0.000455971 13 47 0.001861997 0.000000000 0.002447862 14 47 -0.000335903 -0.000012426 -0.000455971 15 47 0.003097400 0.001025935 -0.001233679 16 47 0.001645995 -0.002094592 -0.001283210 17 47 -0.001645995 -0.002094592 -0.001283210 18 47 -0.003097400 0.001025935 -0.001233679 19 47 0.002852911 -0.000903225 -0.000017275 20 47 0.002976913 -0.002270115 0.003037481 21 47 -0.002976913 -0.002270115 0.003037481 22 47 -0.002852911 -0.000903225 -0.000017275 23 47 0.002852911 0.000903225 -0.000017275 24 47 0.002976913 0.002270115 0.003037481 25 47 -0.002976913 0.002270115 0.003037481 26 47 -0.002852911 0.000903225 -0.000017275 27 47 0.003097400 -0.001025935 -0.001233679 28 47 0.001645995 0.002094592 -0.001283210 29 47 -0.001645995 0.002094592 -0.001283210 30 47 -0.003097400 -0.001025935 -0.001233679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190667 RMS 0.003045887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000233( 61) 2 Ag -0.004792( 2) -0.008815( 32) -0.004762( 62) 3 Ag -0.004792( 3) 0.008815( 33) -0.004762( 63) 4 Ag 0.004792( 4) -0.008815( 34) -0.004762( 64) 5 Ag 0.004792( 5) 0.008815( 35) -0.004762( 65) 6 Ag 0.000336( 6) 0.000012( 36) -0.000456( 66) 7 Ag -0.001862( 7) 0.000000( 37) 0.002448( 67) 8 Ag 0.000336( 8) -0.000012( 38) -0.000456( 68) 9 Ag 0.000000( 9) -0.002661( 39) 0.002268( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.009191( 70) 11 Ag 0.000000( 11) 0.002661( 41) 0.002268( 71) 12 Ag -0.000336( 12) 0.000012( 42) -0.000456( 72) 13 Ag 0.001862( 13) 0.000000( 43) 0.002448( 73) 14 Ag -0.000336( 14) -0.000012( 44) -0.000456( 74) 15 Ag 0.003097( 15) 0.001026( 45) -0.001234( 75) 16 Ag 0.001646( 16) -0.002095( 46) -0.001283( 76) 17 Ag -0.001646( 17) -0.002095( 47) -0.001283( 77) 18 Ag -0.003097( 18) 0.001026( 48) -0.001234( 78) 19 Ag 0.002853( 19) -0.000903( 49) -0.000017( 79) 20 Ag 0.002977( 20) -0.002270( 50) 0.003037( 80) 21 Ag -0.002977( 21) -0.002270( 51) 0.003037( 81) 22 Ag -0.002853( 22) -0.000903( 52) -0.000017( 82) 23 Ag 0.002853( 23) 0.000903( 53) -0.000017( 83) 24 Ag 0.002977( 24) 0.002270( 54) 0.003037( 84) 25 Ag -0.002977( 25) 0.002270( 55) 0.003037( 85) 26 Ag -0.002853( 26) 0.000903( 56) -0.000017( 86) 27 Ag 0.003097( 27) -0.001026( 57) -0.001234( 87) 28 Ag 0.001646( 28) 0.002095( 58) -0.001283( 88) 29 Ag -0.001646( 29) 0.002095( 59) -0.001283( 89) 30 Ag -0.003097( 30) -0.001026( 60) -0.001234( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.009190667 RMS 0.003045887 Leave Link 716 at Mon Jul 28 04:44:35 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 14 15 16 17 Trust test= 1.01D+00 RLast= 1.57D-01 DXMaxT set to 1.50D-01 The second derivative matrix: a x b y d a 7.62277 x -0.33604 2.12654 b -3.34793 0.00795 3.00092 y -0.63873 -2.35407 -0.79505 4.35157 d -0.18987 0.46768 -0.82672 0.38491 1.90196 c 0.58826 0.96567 0.77119 -2.51454 -0.19440 c c 1.77374 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.477 Quartic linear search produced a step of 0.95458. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.86037 0.04863 0.00077 0.00000 0.00077 2.86114 x 4.25073 -0.01905 0.06589 0.00000 0.06589 4.31662 b 5.94610 0.00765 -0.00668 0.00000 -0.00668 5.93942 y 8.18463 0.01680 0.09217 0.00000 0.09217 8.27680 d 8.87463 -0.01953 -0.03145 0.00000 -0.03145 8.84318 c 12.22410 0.00201 0.09290 0.00000 0.09290 12.31699 Item Value Threshold Converged? Maximum Force 0.048630 0.000450 NO RMS Force 0.023992 0.000300 NO Maximum Displacement 0.092897 0.001800 NO RMS Displacement 0.061237 0.001200 NO Predicted change in Energy=-9.152024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 04:44:54 2008, MaxMem= 1009254400 cpu: 12.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.514051 -1.514051 2.284257 3 3 Ag 0 -1.514051 1.514051 2.284257 4 4 Ag 0 1.514051 -1.514051 2.284257 5 5 Ag 0 1.514051 1.514051 2.284257 6 6 Ag 0 -3.143007 -3.143007 4.379893 7 7 Ag 0 -3.143007 0.000000 4.379893 8 8 Ag 0 -3.143007 3.143007 4.379893 9 9 Ag 0 0.000000 -3.143007 4.379893 10 10 Ag 0 0.000000 0.000000 4.379893 11 11 Ag 0 0.000000 3.143007 4.379893 12 12 Ag 0 3.143007 -3.143007 4.379893 13 13 Ag 0 3.143007 0.000000 4.379893 14 14 Ag 0 3.143007 3.143007 4.379893 15 15 Ag 0 -4.679610 -4.679610 6.517872 16 16 Ag 0 -1.514051 -4.679610 6.517872 17 17 Ag 0 1.514051 -4.679610 6.517872 18 18 Ag 0 4.679610 -4.679610 6.517872 19 19 Ag 0 -4.679610 -1.514051 6.517872 20 20 Ag 0 -1.514051 -1.514051 6.517872 21 21 Ag 0 1.514051 -1.514051 6.517872 22 22 Ag 0 4.679610 -1.514051 6.517872 23 23 Ag 0 -4.679610 1.514051 6.517872 24 24 Ag 0 -1.514051 1.514051 6.517872 25 25 Ag 0 1.514051 1.514051 6.517872 26 26 Ag 0 4.679610 1.514051 6.517872 27 27 Ag 0 -4.679610 4.679610 6.517872 28 28 Ag 0 -1.514051 4.679610 6.517872 29 29 Ag 0 1.514051 4.679610 6.517872 30 30 Ag 0 4.679610 4.679610 6.517872 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.514051 -1.514051 2.284257 3 47 10471001 -1.514051 1.514051 2.284257 4 47 10471001 1.514051 -1.514051 2.284257 5 47 10471001 1.514051 1.514051 2.284257 6 47 10471001 -3.143007 -3.143007 4.379893 7 47 10471001 -3.143007 0.000000 4.379893 8 47 10471001 -3.143007 3.143007 4.379893 9 47 10471001 0.000000 -3.143007 4.379893 10 47 10471001 0.000000 0.000000 4.379893 11 47 10471001 0.000000 3.143007 4.379893 12 47 10471001 3.143007 -3.143007 4.379893 13 47 10471001 3.143007 0.000000 4.379893 14 47 10471001 3.143007 3.143007 4.379893 15 47 10471001 -4.679610 -4.679610 6.517872 16 47 10471001 -1.514051 -4.679610 6.517872 17 47 10471001 1.514051 -4.679610 6.517872 18 47 10471001 4.679610 -4.679610 6.517872 19 47 10471001 -4.679610 -1.514051 6.517872 20 47 10471001 -1.514051 -1.514051 6.517872 21 47 10471001 1.514051 -1.514051 6.517872 22 47 10471001 4.679610 -1.514051 6.517872 23 47 10471001 -4.679610 1.514051 6.517872 24 47 10471001 -1.514051 1.514051 6.517872 25 47 10471001 1.514051 1.514051 6.517872 26 47 10471001 4.679610 1.514051 6.517872 27 47 10471001 -4.679610 4.679610 6.517872 28 47 10471001 -1.514051 4.679610 6.517872 29 47 10471001 1.514051 4.679610 6.517872 30 47 10471001 4.679610 4.679610 6.517872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.130899 0.000000 3 Ag 3.130899 3.028102 0.000000 4 Ag 3.130899 3.028102 4.282383 0.000000 5 Ag 3.130899 4.282383 3.028102 3.028102 0.000000 6 Ag 6.240228 3.114271 5.360352 5.360352 6.911444 7 Ag 5.390914 3.055738 3.055738 5.326558 5.326558 8 Ag 6.240228 5.360352 3.114271 6.911444 5.360352 9 Ag 5.390914 3.055738 5.326558 3.055738 5.326558 10 Ag 4.379893 2.996062 2.996062 2.996062 2.996062 11 Ag 5.390914 5.326558 3.055738 5.326558 3.055738 12 Ag 6.240228 5.360352 6.911444 3.114271 5.360352 13 Ag 5.390914 5.326558 5.326558 3.055738 3.055738 14 Ag 6.240228 6.911444 5.360352 5.360352 3.114271 15 Ag 9.288711 6.161576 8.142831 8.142831 9.728636 16 Ag 8.165400 5.286233 7.502328 6.092098 8.090385 17 Ag 8.165400 6.092098 8.090385 5.286233 7.502328 18 Ag 9.288711 8.142831 9.728636 6.161576 8.142831 19 Ag 8.165400 5.286233 6.092098 7.502328 8.090385 20 Ag 6.860566 4.233615 5.205084 5.205084 6.021819 21 Ag 6.860566 5.205084 6.021819 4.233615 5.205084 22 Ag 8.165400 7.502328 8.090385 5.286233 6.092098 23 Ag 8.165400 6.092098 5.286233 8.090385 7.502328 24 Ag 6.860566 5.205084 4.233615 6.021819 5.205084 25 Ag 6.860566 6.021819 5.205084 5.205084 4.233615 26 Ag 8.165400 8.090385 7.502328 6.092098 5.286233 27 Ag 9.288711 8.142831 6.161576 9.728636 8.142831 28 Ag 8.165400 7.502328 5.286233 8.090385 6.092098 29 Ag 8.165400 8.090385 6.092098 7.502328 5.286233 30 Ag 9.288711 9.728636 8.142831 8.142831 6.161576 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.143007 0.000000 8 Ag 6.286014 3.143007 0.000000 9 Ag 3.143007 4.444883 7.027977 0.000000 10 Ag 4.444883 3.143007 4.444883 3.143007 0.000000 11 Ag 7.027977 4.444883 3.143007 6.286014 3.143007 12 Ag 6.286014 7.027977 8.889766 3.143007 4.444883 13 Ag 7.027977 6.286014 7.027977 4.444883 3.143007 14 Ag 8.889766 7.027977 6.286014 7.027977 4.444883 15 Ag 3.048484 5.369437 8.253813 5.369437 6.954743 16 Ag 3.096063 5.396592 8.271504 3.037179 5.363027 17 Ag 5.349794 6.939589 9.351603 3.037179 5.363027 18 Ag 8.253813 9.362854 11.267547 5.369437 6.954743 19 Ag 3.096063 3.037179 5.349794 5.396592 5.363027 20 Ag 3.142921 3.084932 5.377048 3.084932 3.025832 21 Ag 5.377048 5.343360 6.924401 3.084932 3.025832 22 Ag 8.271504 8.249645 9.351603 5.396592 5.363027 23 Ag 5.349794 3.037179 3.096063 6.939589 5.363027 24 Ag 5.377048 3.084932 3.142921 5.343360 3.025832 25 Ag 6.924401 5.343360 5.377048 5.343360 3.025832 26 Ag 9.351603 8.249645 8.271504 6.939589 5.363027 27 Ag 8.253813 5.369437 3.048484 9.362854 6.954743 28 Ag 8.271504 5.396592 3.096063 8.249645 5.363027 29 Ag 9.351603 6.939589 5.349794 8.249645 5.363027 30 Ag 11.267547 9.362854 8.253813 9.362854 6.954743 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.027977 0.000000 13 Ag 4.444883 3.143007 0.000000 14 Ag 3.143007 6.286014 3.143007 0.000000 15 Ag 9.362854 8.253813 9.362854 11.267547 0.000000 16 Ag 8.249645 5.349794 6.939589 9.351603 3.165559 17 Ag 8.249645 3.096063 5.396592 8.271504 6.193661 18 Ag 9.362854 3.048484 5.369437 8.253813 9.359220 19 Ag 6.939589 8.271504 8.249645 9.351603 3.165559 20 Ag 5.343360 5.377048 5.343360 6.924401 4.476776 21 Ag 5.343360 3.142921 3.084932 5.377048 6.955731 22 Ag 6.939589 3.096063 3.037179 5.349794 9.880068 23 Ag 5.396592 9.351603 8.249645 8.271504 6.193661 24 Ag 3.084932 6.924401 5.343360 5.377048 6.955731 25 Ag 3.084932 5.377048 3.084932 3.142921 8.759159 26 Ag 5.396592 5.349794 3.037179 3.096063 11.223031 27 Ag 5.369437 11.267547 9.362854 8.253813 9.359220 28 Ag 3.037179 9.351603 6.939589 5.349794 9.880068 29 Ag 3.037179 8.271504 5.396592 3.096063 11.223031 30 Ag 5.369437 8.253813 5.369437 3.048484 13.235935 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.028102 0.000000 18 Ag 6.193661 3.165559 0.000000 19 Ag 4.476776 6.955731 9.880068 0.000000 20 Ag 3.165559 4.380658 6.955731 3.165559 0.000000 21 Ag 4.380658 3.165559 4.476776 6.193661 3.028102 22 Ag 6.955731 4.476776 3.165559 9.359220 6.193661 23 Ag 6.955731 8.759159 11.223031 3.028102 4.380658 24 Ag 6.193661 6.894261 8.759159 4.380658 3.028102 25 Ag 6.894261 6.193661 6.955731 6.894261 4.282383 26 Ag 8.759159 6.955731 6.193661 9.836889 6.894261 27 Ag 9.880068 11.223031 13.235935 6.193661 6.955731 28 Ag 9.359220 9.836889 11.223031 6.955731 6.193661 29 Ag 9.836889 9.359220 9.880068 8.759159 6.894261 30 Ag 11.223031 9.880068 9.359220 11.223031 8.759159 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.165559 0.000000 23 Ag 6.894261 9.836889 0.000000 24 Ag 4.282383 6.894261 3.165559 0.000000 25 Ag 3.028102 4.380658 6.193661 3.028102 0.000000 26 Ag 4.380658 3.028102 9.359220 6.193661 3.165559 27 Ag 8.759159 11.223031 3.165559 4.476776 6.955731 28 Ag 6.894261 8.759159 4.476776 3.165559 4.380658 29 Ag 6.193661 6.955731 6.955731 4.380658 3.165559 30 Ag 6.955731 6.193661 9.880068 6.955731 4.476776 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.880068 0.000000 28 Ag 6.955731 3.165559 0.000000 29 Ag 4.476776 6.193661 3.028102 0.000000 30 Ag 3.165559 9.359220 6.193661 3.165559 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 60.7088 Ag2-Ag10-Ag4= 60.7088 Ag3-Ag10-Ag4= 91.2321 Ag2-Ag10-Ag5= 91.2321 Ag3-Ag10-Ag5= 60.7088 Ag4-Ag10-Ag5= 60.7088 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.094734 2 47 10471001 1.514051 1.514051 2.810477 3 47 10471001 -1.514051 1.514051 2.810477 4 47 10471001 1.514051 -1.514051 2.810477 5 47 10471001 -1.514051 -1.514051 2.810477 6 47 10471001 3.143007 3.143007 0.714841 7 47 10471001 0.000000 3.143007 0.714841 8 47 10471001 -3.143007 3.143007 0.714841 9 47 10471001 3.143007 0.000000 0.714841 10 47 10471001 0.000000 0.000000 0.714841 11 47 10471001 -3.143007 0.000000 0.714841 12 47 10471001 3.143007 -3.143007 0.714841 13 47 10471001 0.000000 -3.143007 0.714841 14 47 10471001 -3.143007 -3.143007 0.714841 15 47 10471001 4.679610 4.679610 -1.423138 16 47 10471001 4.679610 1.514051 -1.423138 17 47 10471001 4.679610 -1.514051 -1.423138 18 47 10471001 4.679610 -4.679610 -1.423138 19 47 10471001 1.514051 4.679610 -1.423138 20 47 10471001 1.514051 1.514051 -1.423138 21 47 10471001 1.514051 -1.514051 -1.423138 22 47 10471001 1.514051 -4.679610 -1.423138 23 47 10471001 -1.514051 4.679610 -1.423138 24 47 10471001 -1.514051 1.514051 -1.423138 25 47 10471001 -1.514051 -1.514051 -1.423138 26 47 10471001 -1.514051 -4.679610 -1.423138 27 47 10471001 -4.679610 4.679610 -1.423138 28 47 10471001 -4.679610 1.514051 -1.423138 29 47 10471001 -4.679610 -1.514051 -1.423138 30 47 10471001 -4.679610 -4.679610 -1.423138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132596 0.0132596 0.0090227 Leave Link 202 at Mon Jul 28 04:45:05 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15873.8847831522 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 04:45:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27187 LenP2D= 95529. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 04:46:46 2008, MaxMem= 1009254400 cpu: 158.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 04:46:57 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?E) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (E) (E) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?F) (?G) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?F) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?H) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?G) (?F) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?G) (?J) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?J) (?I) (?G) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?J) (?J) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?G) (?J) (?I) (?J) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?J) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?G) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (A1) (E) (E) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29594.7903472300 Leave Link 401 at Mon Jul 28 04:48:03 2008, MaxMem= 1009254400 cpu: 103.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28051623605 DIIS: error= 2.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28051623605 IErMin= 1 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.06D-04 MaxDP=1.03D-01 OVMax= 2.66D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.04D-04 CP: 9.99D-01 E= -4347.28065655175 Delta-E= -0.000140315700 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28065655175 IErMin= 2 ErrMin= 6.59D-05 ErrMax= 6.59D-05 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 3.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.101D+01 Coeff: -0.626D-02 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=6.17D-03 DE=-1.40D-04 OVMax= 1.65D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 9.99D-01 1.02D+00 E= -4347.28066451484 Delta-E= -0.000007963095 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28066451484 IErMin= 2 ErrMin= 6.59D-05 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 4.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.118D-01 0.431D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.118D-01 0.431D+00 0.581D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.42D-03 DE=-7.96D-06 OVMax= 8.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 9.99D-01 1.04D+00 9.15D-01 E= -4347.28066973395 Delta-E= -0.000005219110 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28066973395 IErMin= 4 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02-0.523D-01 0.181D+00 0.872D+00 Coeff: -0.127D-02-0.523D-01 0.181D+00 0.872D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=5.43D-04 DE=-5.22D-06 OVMax= 6.40D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 9.99D-01 1.04D+00 1.07D+00 9.96D-01 E= -4347.28067117370 Delta-E= -0.000001439745 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28067117370 IErMin= 5 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.105D+00-0.868D-01 0.159D+00 0.103D+01 Coeff: 0.206D-02-0.105D+00-0.868D-01 0.159D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=5.96D-04 DE=-1.44D-06 OVMax= 4.94D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 9.99D-01 1.04D+00 1.11D+00 1.13D+00 1.63D+00 E= -4347.28067169344 Delta-E= -0.000000519743 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28067169344 IErMin= 6 ErrMin= 7.67D-06 ErrMax= 7.67D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 4.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-03 0.507D-01 0.298D-03-0.210D+00-0.333D+00 0.149D+01 Coeff: -0.521D-03 0.507D-01 0.298D-03-0.210D+00-0.333D+00 0.149D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=4.61D-04 DE=-5.20D-07 OVMax= 4.14D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.99D-01 1.04D+00 1.10D+00 1.15D+00 2.21D+00 CP: 1.71D+00 E= -4347.28067188026 Delta-E= -0.000000186817 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28067188026 IErMin= 7 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-03 0.347D-01 0.238D-01-0.752D-01-0.329D+00 0.323D+00 Coeff-Com: 0.102D+01 Coeff: -0.550D-03 0.347D-01 0.238D-01-0.752D-01-0.329D+00 0.323D+00 Coeff: 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.86D-04 DE=-1.87D-07 OVMax= 2.58D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 6.40D-07 CP: 9.99D-01 1.04D+00 1.09D+00 1.15D+00 2.43D+00 CP: 2.10D+00 1.40D+00 E= -4347.28067192726 Delta-E= -0.000000046999 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28067192726 IErMin= 8 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 8.94D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.132D-01 0.145D-02 0.613D-01 0.780D-01-0.432D+00 Coeff-Com: 0.110D+00 0.119D+01 Coeff: 0.110D-03-0.132D-01 0.145D-02 0.613D-01 0.780D-01-0.432D+00 Coeff: 0.110D+00 0.119D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.32D-04 DE=-4.70D-08 OVMax= 1.80D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.57D-07 CP: 9.99D-01 1.04D+00 1.09D+00 1.16D+00 2.52D+00 CP: 2.26D+00 1.88D+00 1.58D+00 E= -4347.28067193664 Delta-E= -0.000000009379 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28067193664 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 8.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.144D-01-0.547D-02 0.449D-01 0.110D+00-0.253D+00 Coeff-Com: -0.165D+00 0.332D+00 0.951D+00 Coeff: 0.191D-03-0.144D-01-0.547D-02 0.449D-01 0.110D+00-0.253D+00 Coeff: -0.165D+00 0.332D+00 0.951D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=1.13D-04 DE=-9.38D-09 OVMax= 1.14D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 9.99D-01 1.04D+00 1.09D+00 1.17D+00 2.54D+00 CP: 2.29D+00 2.11D+00 2.00D+00 1.39D+00 E= -4347.28067194126 Delta-E= -0.000000004624 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28067194126 IErMin=10 ErrMin= 8.25D-07 ErrMax= 8.25D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-04-0.214D-02-0.339D-02-0.606D-03 0.281D-01 0.180D-01 Coeff-Com: -0.844D-01-0.280D+00 0.403D+00 0.921D+00 Coeff: 0.513D-04-0.214D-02-0.339D-02-0.606D-03 0.281D-01 0.180D-01 Coeff: -0.844D-01-0.280D+00 0.403D+00 0.921D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=9.21D-05 DE=-4.62D-09 OVMax= 7.29D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 9.99D-01 1.04D+00 1.09D+00 1.18D+00 2.56D+00 CP: 2.30D+00 2.27D+00 2.20D+00 1.93D+00 1.43D+00 E= -4347.28067193131 Delta-E= 0.000000009946 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28067194126 IErMin=11 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04 0.594D-02 0.219D-02-0.193D-01-0.462D-01 0.108D+00 Coeff-Com: 0.851D-01-0.214D+00-0.315D+00 0.957D-02 0.138D+01 Coeff: -0.743D-04 0.594D-02 0.219D-02-0.193D-01-0.462D-01 0.108D+00 Coeff: 0.851D-01-0.214D+00-0.315D+00 0.957D-02 0.138D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=5.84D-05 DE= 9.95D-09 OVMax= 7.12D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 9.99D-01 1.04D+00 1.08D+00 1.18D+00 2.57D+00 CP: 2.30D+00 2.37D+00 2.40D+00 2.37D+00 2.13D+00 CP: 1.96D+00 E= -4347.28067192634 Delta-E= 0.000000004969 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28067194126 IErMin=12 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.602D-03 0.797D-03 0.156D-03-0.631D-02-0.876D-02 Coeff-Com: 0.279D-01 0.557D-01-0.559D-01-0.300D+00 0.212D-01 0.126D+01 Coeff: -0.165D-04 0.602D-03 0.797D-03 0.156D-03-0.631D-02-0.876D-02 Coeff: 0.279D-01 0.557D-01-0.559D-01-0.300D+00 0.212D-01 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.36D-05 DE= 4.97D-09 OVMax= 3.52D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 9.99D-01 1.04D+00 1.08D+00 1.18D+00 2.57D+00 CP: 2.30D+00 2.43D+00 2.48D+00 2.57D+00 2.42D+00 CP: 2.78D+00 1.76D+00 E= -4347.28067191544 Delta-E= 0.000000010903 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28067194126 IErMin=13 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.241D-02-0.728D-03 0.840D-02 0.177D-01-0.473D-01 Coeff-Com: -0.247D-01 0.893D-01 0.134D+00-0.758D-01-0.575D+00 0.250D+00 Coeff-Com: 0.123D+01 Coeff: 0.284D-04-0.241D-02-0.728D-03 0.840D-02 0.177D-01-0.473D-01 Coeff: -0.247D-01 0.893D-01 0.134D+00-0.758D-01-0.575D+00 0.250D+00 Coeff: 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.06D-05 DE= 1.09D-08 OVMax= 2.36D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 4.57D-08 CP: 9.99D-01 1.04D+00 1.08D+00 1.18D+00 2.57D+00 CP: 2.30D+00 2.46D+00 2.54D+00 2.70D+00 2.58D+00 CP: 3.00D+00 2.63D+00 1.92D+00 E= -4347.28067190394 Delta-E= 0.000000011496 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28067194126 IErMin=14 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 5.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-05 0.858D-03-0.602D-04-0.371D-02-0.572D-02 0.267D-01 Coeff-Com: -0.335D-02-0.696D-01-0.173D-02 0.146D+00 0.177D+00-0.573D+00 Coeff-Com: -0.423D+00 0.173D+01 Coeff: -0.648D-05 0.858D-03-0.602D-04-0.371D-02-0.572D-02 0.267D-01 Coeff: -0.335D-02-0.696D-01-0.173D-02 0.146D+00 0.177D+00-0.573D+00 Coeff: -0.423D+00 0.173D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=1.13D-05 DE= 1.15D-08 OVMax= 1.39D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 9.99D-01 1.04D+00 1.08D+00 1.19D+00 2.57D+00 CP: 2.30D+00 2.47D+00 2.57D+00 2.77D+00 2.63D+00 CP: 3.00D+00 3.00D+00 2.94D+00 2.01D+00 E= -4347.28067188736 Delta-E= 0.000000016586 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28067194126 IErMin=15 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-05 0.669D-03 0.177D-03-0.235D-02-0.499D-02 0.146D-01 Coeff-Com: 0.466D-02-0.295D-01-0.279D-01 0.338D-01 0.155D+00-0.131D+00 Coeff-Com: -0.333D+00 0.256D+00 0.106D+01 Coeff: -0.760D-05 0.669D-03 0.177D-03-0.235D-02-0.499D-02 0.146D-01 Coeff: 0.466D-02-0.295D-01-0.279D-01 0.338D-01 0.155D+00-0.131D+00 Coeff: -0.333D+00 0.256D+00 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.46D-06 DE= 1.66D-08 OVMax= 3.63D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 9.99D-01 1.04D+00 1.08D+00 1.19D+00 2.57D+00 CP: 2.30D+00 2.47D+00 2.58D+00 2.79D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.28D+00 1.67D+00 E= -4347.28067188854 Delta-E= -0.000000001186 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.28067194126 IErMin=16 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.97D-14 BMatP= 2.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05-0.190D-03 0.528D-05 0.796D-03 0.139D-02-0.603D-02 Coeff-Com: 0.206D-03 0.158D-01 0.132D-02-0.295D-01-0.510D-01 0.135D+00 Coeff-Com: 0.110D+00-0.418D+00 0.120D-01 0.123D+01 Coeff: 0.142D-05-0.190D-03 0.528D-05 0.796D-03 0.139D-02-0.603D-02 Coeff: 0.206D-03 0.158D-01 0.132D-02-0.295D-01-0.510D-01 0.135D+00 Coeff: 0.110D+00-0.418D+00 0.120D-01 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=1.18D-06 DE=-1.19D-09 OVMax= 1.43D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.32D-09 CP: 9.99D-01 1.04D+00 1.08D+00 1.19D+00 2.57D+00 CP: 2.30D+00 2.47D+00 2.58D+00 2.79D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.38D+00 1.92D+00 CP: 1.34D+00 E= -4347.28067185417 Delta-E= 0.000000034375 Rises=F Damp=F DIIS: error= 8.37D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=10 EnMin= -4347.28067194126 IErMin=17 ErrMin= 8.37D-09 ErrMax= 8.37D-09 EMaxC= 1.00D-01 BMatC= 8.18D-15 BMatP= 4.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05-0.916D-04-0.283D-04 0.313D-03 0.682D-03-0.194D-02 Coeff-Com: -0.643D-03 0.414D-02 0.302D-02-0.376D-02-0.204D-01 0.148D-01 Coeff-Com: 0.456D-01-0.236D-01-0.165D+00-0.167D-01 0.116D+01 Coeff: 0.109D-05-0.916D-04-0.283D-04 0.313D-03 0.682D-03-0.194D-02 Coeff: -0.643D-03 0.414D-02 0.302D-02-0.376D-02-0.204D-01 0.148D-01 Coeff: 0.456D-01-0.236D-01-0.165D+00-0.167D-01 0.116D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=3.37D-07 DE= 3.44D-08 OVMax= 3.47D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 9.99D-01 1.04D+00 1.08D+00 1.19D+00 2.57D+00 CP: 2.30D+00 2.47D+00 2.58D+00 2.79D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.40D+00 1.97D+00 CP: 1.41D+00 1.29D+00 E= -4347.28067188884 Delta-E= -0.000000034674 Rises=F Damp=F DIIS: error= 3.70D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=10 EnMin= -4347.28067194126 IErMin=18 ErrMin= 3.70D-09 ErrMax= 3.70D-09 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 8.18D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.32D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.135D-04 0.144D-04 0.174D-03-0.245D-03-0.603D-03 0.553D-03 Coeff-Com: 0.254D-02 0.135D-02-0.125D-01-0.401D-02 0.389D-01-0.893D-02 Coeff-Com: -0.151D+00-0.945D-01 0.123D+01 Coeff: -0.135D-04 0.144D-04 0.174D-03-0.245D-03-0.603D-03 0.553D-03 Coeff: 0.254D-02 0.135D-02-0.125D-01-0.401D-02 0.389D-01-0.893D-02 Coeff: -0.151D+00-0.945D-01 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.62D-09 MaxDP=1.28D-07 DE=-3.47D-08 OVMax= 2.02D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28067189 A.U. after 18 cycles Convg = 0.1624D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635010532597D+03 PE=-4.117623458448D+04 EE= 1.932005859685D+04 Leave Link 502 at Mon Jul 28 06:17:49 2008, MaxMem= 1009254400 cpu: 10693.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27187 LenP2D= 95529. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 06:20:09 2008, MaxMem= 1009254400 cpu: 254.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 06:20:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 06:40:39 2008, MaxMem= 1009254400 cpu: 2404.3 (Enter /share/apps//g03/l716.exe) Dipole = 6.11066753D-12 2.33058017D-12-4.47210959D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001648611 2 47 -0.004529282 -0.008477266 -0.004545339 3 47 -0.004529282 0.008477266 -0.004545339 4 47 0.004529282 -0.008477266 -0.004545339 5 47 0.004529282 0.008477266 -0.004545339 6 47 0.000496702 0.000129057 -0.000990742 7 47 -0.001517227 0.000000000 0.001915847 8 47 0.000496702 -0.000129057 -0.000990742 9 47 0.000000000 -0.002382209 0.001750251 10 47 0.000000000 0.000000000 0.008489489 11 47 0.000000000 0.002382209 0.001750251 12 47 -0.000496702 0.000129057 -0.000990742 13 47 0.001517227 0.000000000 0.001915847 14 47 -0.000496702 -0.000129057 -0.000990742 15 47 0.002689173 0.000565339 -0.000964950 16 47 0.001830124 -0.002441378 -0.001111654 17 47 -0.001830124 -0.002441378 -0.001111654 18 47 -0.002689173 0.000565339 -0.000964950 19 47 0.002527574 -0.000737967 0.000153893 20 47 0.003197999 -0.001967396 0.003091219 21 47 -0.003197999 -0.001967396 0.003091219 22 47 -0.002527574 -0.000737967 0.000153893 23 47 0.002527574 0.000737967 0.000153893 24 47 0.003197999 0.001967396 0.003091219 25 47 -0.003197999 0.001967396 0.003091219 26 47 -0.002527574 0.000737967 0.000153893 27 47 0.002689173 -0.000565339 -0.000964950 28 47 0.001830124 0.002441378 -0.001111654 29 47 -0.001830124 0.002441378 -0.001111654 30 47 -0.002689173 -0.000565339 -0.000964950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008489489 RMS 0.002905737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001649( 61) 2 Ag -0.004529( 2) -0.008477( 32) -0.004545( 62) 3 Ag -0.004529( 3) 0.008477( 33) -0.004545( 63) 4 Ag 0.004529( 4) -0.008477( 34) -0.004545( 64) 5 Ag 0.004529( 5) 0.008477( 35) -0.004545( 65) 6 Ag 0.000497( 6) 0.000129( 36) -0.000991( 66) 7 Ag -0.001517( 7) 0.000000( 37) 0.001916( 67) 8 Ag 0.000497( 8) -0.000129( 38) -0.000991( 68) 9 Ag 0.000000( 9) -0.002382( 39) 0.001750( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.008489( 70) 11 Ag 0.000000( 11) 0.002382( 41) 0.001750( 71) 12 Ag -0.000497( 12) 0.000129( 42) -0.000991( 72) 13 Ag 0.001517( 13) 0.000000( 43) 0.001916( 73) 14 Ag -0.000497( 14) -0.000129( 44) -0.000991( 74) 15 Ag 0.002689( 15) 0.000565( 45) -0.000965( 75) 16 Ag 0.001830( 16) -0.002441( 46) -0.001112( 76) 17 Ag -0.001830( 17) -0.002441( 47) -0.001112( 77) 18 Ag -0.002689( 18) 0.000565( 48) -0.000965( 78) 19 Ag 0.002528( 19) -0.000738( 49) 0.000154( 79) 20 Ag 0.003198( 20) -0.001967( 50) 0.003091( 80) 21 Ag -0.003198( 21) -0.001967( 51) 0.003091( 81) 22 Ag -0.002528( 22) -0.000738( 52) 0.000154( 82) 23 Ag 0.002528( 23) 0.000738( 53) 0.000154( 83) 24 Ag 0.003198( 24) 0.001967( 54) 0.003091( 84) 25 Ag -0.003198( 25) 0.001967( 55) 0.003091( 85) 26 Ag -0.002528( 26) 0.000738( 56) 0.000154( 86) 27 Ag 0.002689( 27) -0.000565( 57) -0.000965( 87) 28 Ag 0.001830( 28) 0.002441( 58) -0.001112( 88) 29 Ag -0.001830( 29) 0.002441( 59) -0.001112( 89) 30 Ag -0.002689( 30) -0.000565( 60) -0.000965( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.008489489 RMS 0.002905737 Leave Link 716 at Mon Jul 28 06:40:53 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 18 The second derivative matrix: a x b y d a 7.62250 x -0.33870 2.13004 b -3.34782 0.00805 3.00093 y -0.64255 -2.35186 -0.79490 4.35114 d -0.18857 0.46682 -0.82668 0.38483 1.90211 c 0.58454 0.96691 0.77140 -2.51617 -0.19414 c c 1.77091 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.86114 0.04274 0.00077 0.00000 0.00077 2.86192 x 4.31662 -0.01818 0.06589 0.00000 0.06589 4.38251 b 5.93942 0.00530 -0.00668 0.00000 -0.00668 5.93274 y 8.27680 0.01186 0.09217 0.00000 0.09217 8.36896 d 8.84318 -0.01336 -0.03145 0.00000 -0.03145 8.81173 c 12.31699 0.00467 0.09290 0.00000 0.09290 12.40989 Item Value Threshold Converged? Maximum Force 0.042735 0.000450 NO RMS Force 0.020518 0.000300 NO Maximum Displacement 0.092897 0.001800 NO RMS Displacement 0.061237 0.001200 NO Predicted change in Energy=-5.802631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 06:41:18 2008, MaxMem= 1009254400 cpu: 26.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.514461 -1.514461 2.319123 3 3 Ag 0 -1.514461 1.514461 2.319123 4 4 Ag 0 1.514461 -1.514461 2.319123 5 5 Ag 0 1.514461 1.514461 2.319123 6 6 Ag 0 -3.139473 -3.139473 4.428666 7 7 Ag 0 -3.139473 0.000000 4.428666 8 8 Ag 0 -3.139473 3.139473 4.428666 9 9 Ag 0 0.000000 -3.139473 4.428666 10 10 Ag 0 0.000000 0.000000 4.428666 11 11 Ag 0 0.000000 3.139473 4.428666 12 12 Ag 0 3.139473 -3.139473 4.428666 13 13 Ag 0 3.139473 0.000000 4.428666 14 14 Ag 0 3.139473 3.139473 4.428666 15 15 Ag 0 -4.662969 -4.662969 6.567032 16 16 Ag 0 -1.514461 -4.662969 6.567032 17 17 Ag 0 1.514461 -4.662969 6.567032 18 18 Ag 0 4.662969 -4.662969 6.567032 19 19 Ag 0 -4.662969 -1.514461 6.567032 20 20 Ag 0 -1.514461 -1.514461 6.567032 21 21 Ag 0 1.514461 -1.514461 6.567032 22 22 Ag 0 4.662969 -1.514461 6.567032 23 23 Ag 0 -4.662969 1.514461 6.567032 24 24 Ag 0 -1.514461 1.514461 6.567032 25 25 Ag 0 1.514461 1.514461 6.567032 26 26 Ag 0 4.662969 1.514461 6.567032 27 27 Ag 0 -4.662969 4.662969 6.567032 28 28 Ag 0 -1.514461 4.662969 6.567032 29 29 Ag 0 1.514461 4.662969 6.567032 30 30 Ag 0 4.662969 4.662969 6.567032 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.514461 -1.514461 2.319123 3 47 10471001 -1.514461 1.514461 2.319123 4 47 10471001 1.514461 -1.514461 2.319123 5 47 10471001 1.514461 1.514461 2.319123 6 47 10471001 -3.139473 -3.139473 4.428666 7 47 10471001 -3.139473 0.000000 4.428666 8 47 10471001 -3.139473 3.139473 4.428666 9 47 10471001 0.000000 -3.139473 4.428666 10 47 10471001 0.000000 0.000000 4.428666 11 47 10471001 0.000000 3.139473 4.428666 12 47 10471001 3.139473 -3.139473 4.428666 13 47 10471001 3.139473 0.000000 4.428666 14 47 10471001 3.139473 3.139473 4.428666 15 47 10471001 -4.662969 -4.662969 6.567032 16 47 10471001 -1.514461 -4.662969 6.567032 17 47 10471001 1.514461 -4.662969 6.567032 18 47 10471001 4.662969 -4.662969 6.567032 19 47 10471001 -4.662969 -1.514461 6.567032 20 47 10471001 -1.514461 -1.514461 6.567032 21 47 10471001 1.514461 -1.514461 6.567032 22 47 10471001 4.662969 -1.514461 6.567032 23 47 10471001 -4.662969 1.514461 6.567032 24 47 10471001 -1.514461 1.514461 6.567032 25 47 10471001 1.514461 1.514461 6.567032 26 47 10471001 4.662969 1.514461 6.567032 27 47 10471001 -4.662969 4.662969 6.567032 28 47 10471001 -1.514461 4.662969 6.567032 29 47 10471001 1.514461 4.662969 6.567032 30 47 10471001 4.662969 4.662969 6.567032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.156820 0.000000 3 Ag 3.156820 3.028921 0.000000 4 Ag 3.156820 3.028921 4.283541 0.000000 5 Ag 3.156820 4.283541 3.028921 3.028921 0.000000 6 Ag 6.271018 3.119536 5.361897 5.361897 6.911467 7 Ag 5.428570 3.063401 3.063401 5.329433 5.329433 8 Ag 6.271018 5.361897 3.119536 6.911467 5.361897 9 Ag 5.428570 3.063401 5.329433 3.063401 5.329433 10 Ag 4.428666 3.006219 3.006219 3.006219 3.006219 11 Ag 5.428570 5.329433 3.063401 5.329433 3.063401 12 Ag 6.271018 5.361897 6.911467 3.119536 5.361897 13 Ag 5.428570 5.329433 5.329433 3.063401 3.063401 14 Ag 6.271018 6.911467 5.361897 5.361897 3.119536 15 Ag 9.306582 6.153937 8.131326 8.131326 9.714216 16 Ag 8.195290 5.287517 7.497024 6.093619 8.085773 17 Ag 8.195290 6.093619 8.085773 5.287517 7.497024 18 Ag 9.306582 8.131326 9.714216 6.153937 8.131326 19 Ag 8.195290 5.287517 6.093619 7.497024 8.085773 20 Ag 6.907466 4.247908 5.217192 5.217192 6.032699 21 Ag 6.907466 5.217192 6.032699 4.247908 5.217192 22 Ag 8.195290 7.497024 8.085773 5.287517 6.093619 23 Ag 8.195290 6.093619 5.287517 8.085773 7.497024 24 Ag 6.907466 5.217192 4.247908 6.032699 5.217192 25 Ag 6.907466 6.032699 5.217192 5.217192 4.247908 26 Ag 8.195290 8.085773 7.497024 6.093619 5.287517 27 Ag 9.306582 8.131326 6.153937 9.714216 8.131326 28 Ag 8.195290 7.497024 5.287517 8.085773 6.093619 29 Ag 8.195290 8.085773 6.093619 7.497024 5.287517 30 Ag 9.306582 9.714216 8.131326 8.131326 6.153937 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.139473 0.000000 8 Ag 6.278947 3.139473 0.000000 9 Ag 3.139473 4.439886 7.020076 0.000000 10 Ag 4.439886 3.139473 4.439886 3.139473 0.000000 11 Ag 7.020076 4.439886 3.139473 6.278947 3.139473 12 Ag 6.278947 7.020076 8.879772 3.139473 4.439886 13 Ag 7.020076 6.278947 7.020076 4.439886 3.139473 14 Ag 8.879772 7.020076 6.278947 7.020076 4.439886 15 Ag 3.035570 5.351348 8.232360 5.351348 6.932472 16 Ag 3.087769 5.381130 8.251750 3.031046 5.348783 17 Ag 5.343477 6.926398 9.333264 3.031046 5.348783 18 Ag 8.232360 9.337773 11.239610 5.351348 6.932472 19 Ag 3.087769 3.031046 5.343477 5.381130 5.348783 20 Ag 3.139099 3.083321 5.373302 3.083321 3.026515 21 Ag 5.373302 5.340908 6.920319 3.083321 3.026515 22 Ag 8.251750 8.230693 9.333264 5.381130 5.348783 23 Ag 5.343477 3.031046 3.087769 6.926398 5.348783 24 Ag 5.373302 3.083321 3.139099 5.340908 3.026515 25 Ag 6.920319 5.340908 5.373302 5.340908 3.026515 26 Ag 9.333264 8.230693 8.251750 6.926398 5.348783 27 Ag 8.232360 5.351348 3.035570 9.337773 6.932472 28 Ag 8.251750 5.381130 3.087769 8.230693 5.348783 29 Ag 9.333264 6.926398 5.343477 8.230693 5.348783 30 Ag 11.239610 9.337773 8.232360 9.337773 6.932472 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.020076 0.000000 13 Ag 4.439886 3.139473 0.000000 14 Ag 3.139473 6.278947 3.139473 0.000000 15 Ag 9.337773 8.232360 9.337773 11.239610 0.000000 16 Ag 8.230693 5.343477 6.926398 9.333264 3.148508 17 Ag 8.230693 3.087769 5.381130 8.251750 6.177430 18 Ag 9.337773 3.035570 5.351348 8.232360 9.325938 19 Ag 6.926398 8.251750 8.230693 9.333264 3.148508 20 Ag 5.340908 5.373302 5.340908 6.920319 4.452663 21 Ag 5.340908 3.139099 3.083321 5.373302 6.933523 22 Ag 6.926398 3.087769 3.031046 5.343477 9.843080 23 Ag 5.381130 9.333264 8.230693 8.251750 6.177430 24 Ag 3.083321 6.920319 5.340908 5.373302 6.933523 25 Ag 3.083321 5.373302 3.083321 3.139099 8.736205 26 Ag 5.381130 5.343477 3.031046 3.087769 11.186320 27 Ag 5.351348 11.239610 9.337773 8.232360 9.325938 28 Ag 3.031046 9.333264 6.926398 5.343477 9.843080 29 Ag 3.031046 8.251750 5.381130 3.087769 11.186320 30 Ag 5.351348 8.232360 5.351348 3.035570 13.188868 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.028921 0.000000 18 Ag 6.177430 3.148508 0.000000 19 Ag 4.452663 6.933523 9.843080 0.000000 20 Ag 3.148508 4.368921 6.933523 3.148508 0.000000 21 Ag 4.368921 3.148508 4.452663 6.177430 3.028921 22 Ag 6.933523 4.452663 3.148508 9.325938 6.177430 23 Ag 6.933523 8.736205 11.186320 3.028921 4.368921 24 Ag 6.177430 6.880044 8.736205 4.368921 3.028921 25 Ag 6.880044 6.177430 6.933523 6.880044 4.283541 26 Ag 8.736205 6.933523 6.177430 9.805482 6.880044 27 Ag 9.843080 11.186320 13.188868 6.177430 6.933523 28 Ag 9.325938 9.805482 11.186320 6.933523 6.177430 29 Ag 9.805482 9.325938 9.843080 8.736205 6.880044 30 Ag 11.186320 9.843080 9.325938 11.186320 8.736205 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.148508 0.000000 23 Ag 6.880044 9.805482 0.000000 24 Ag 4.283541 6.880044 3.148508 0.000000 25 Ag 3.028921 4.368921 6.177430 3.028921 0.000000 26 Ag 4.368921 3.028921 9.325938 6.177430 3.148508 27 Ag 8.736205 11.186320 3.148508 4.452663 6.933523 28 Ag 6.880044 8.736205 4.452663 3.148508 4.368921 29 Ag 6.177430 6.933523 6.933523 4.368921 3.148508 30 Ag 6.933523 6.177430 9.843080 6.933523 4.452663 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.843080 0.000000 28 Ag 6.933523 3.148508 0.000000 29 Ag 4.452663 6.177430 3.028921 0.000000 30 Ag 3.148508 9.325938 6.177430 3.148508 0.000000 Interatomic angles: Ag2-Ag10-Ag3= 60.5003 Ag2-Ag10-Ag4= 60.5003 Ag3-Ag10-Ag4= 90.8687 Ag2-Ag10-Ag5= 90.8687 Ag3-Ag10-Ag5= 60.5003 Ag4-Ag10-Ag5= 60.5003 Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.140233 2 47 10471001 1.514461 1.514461 2.821110 3 47 10471001 -1.514461 1.514461 2.821110 4 47 10471001 1.514461 -1.514461 2.821110 5 47 10471001 -1.514461 -1.514461 2.821110 6 47 10471001 3.139473 3.139473 0.711567 7 47 10471001 0.000000 3.139473 0.711567 8 47 10471001 -3.139473 3.139473 0.711567 9 47 10471001 3.139473 0.000000 0.711567 10 47 10471001 0.000000 0.000000 0.711567 11 47 10471001 -3.139473 0.000000 0.711567 12 47 10471001 3.139473 -3.139473 0.711567 13 47 10471001 0.000000 -3.139473 0.711567 14 47 10471001 -3.139473 -3.139473 0.711567 15 47 10471001 4.662969 4.662969 -1.426799 16 47 10471001 4.662969 1.514461 -1.426799 17 47 10471001 4.662969 -1.514461 -1.426799 18 47 10471001 4.662969 -4.662969 -1.426799 19 47 10471001 1.514461 4.662969 -1.426799 20 47 10471001 1.514461 1.514461 -1.426799 21 47 10471001 1.514461 -1.514461 -1.426799 22 47 10471001 1.514461 -4.662969 -1.426799 23 47 10471001 -1.514461 4.662969 -1.426799 24 47 10471001 -1.514461 1.514461 -1.426799 25 47 10471001 -1.514461 -1.514461 -1.426799 26 47 10471001 -1.514461 -4.662969 -1.426799 27 47 10471001 -4.662969 4.662969 -1.426799 28 47 10471001 -4.662969 1.514461 -1.426799 29 47 10471001 -4.662969 -1.514461 -1.426799 30 47 10471001 -4.662969 -4.662969 -1.426799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132794 0.0132794 0.0090699 Leave Link 202 at Mon Jul 28 06:41:30 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15889.8708699817 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 06:41:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95602. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 06:43:11 2008, MaxMem= 1009254400 cpu: 154.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 06:43:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (E) (E) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?F) (?G) (?G) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?F) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?H) (?G) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?F) (?F) (?H) (?H) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?G) (?J) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?G) (?J) (?I) (?G) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?J) (?J) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?G) (?I) (?J) (?I) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (A1) (E) (E) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (E) (E) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29571.2402288377 Leave Link 401 at Mon Jul 28 06:44:24 2008, MaxMem= 1009254400 cpu: 99.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28109625854 DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28109625854 IErMin= 1 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 3.28D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.05D-04 MaxDP=9.53D-02 OVMax= 2.58D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.04D-04 CP: 9.99D-01 E= -4347.28123580643 Delta-E= -0.000139547898 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28123580643 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 3.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-02 0.101D+01 Coeff: -0.654D-02 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=6.34D-03 DE=-1.40D-04 OVMax= 1.62D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 1.03D+00 E= -4347.28124369017 Delta-E= -0.000007883733 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28124369017 IErMin= 2 ErrMin= 6.55D-05 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 4.65D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.119D-01 0.429D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.119D-01 0.428D+00 0.583D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.35D-03 DE=-7.88D-06 OVMax= 8.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 1.04D+00 9.16D-01 E= -4347.28124876249 Delta-E= -0.000005072325 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28124876249 IErMin= 4 ErrMin= 3.05D-05 ErrMax= 3.05D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02-0.501D-01 0.186D+00 0.866D+00 Coeff: -0.133D-02-0.501D-01 0.186D+00 0.866D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=5.73D-04 DE=-5.07D-06 OVMax= 6.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.04D+00 1.07D+00 9.92D-01 E= -4347.28125017967 Delta-E= -0.000001417182 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28125017967 IErMin= 5 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.105D+00-0.874D-01 0.158D+00 0.103D+01 Coeff: 0.209D-02-0.105D+00-0.874D-01 0.158D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=5.73D-04 DE=-1.42D-06 OVMax= 4.97D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.04D+00 1.11D+00 1.13D+00 1.64D+00 E= -4347.28125069295 Delta-E= -0.000000513279 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28125069295 IErMin= 6 ErrMin= 7.86D-06 ErrMax= 7.86D-06 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 4.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-03 0.499D-01-0.518D-03-0.208D+00-0.330D+00 0.149D+01 Coeff: -0.514D-03 0.499D-01-0.518D-03-0.208D+00-0.330D+00 0.149D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=4.57D-04 DE=-5.13D-07 OVMax= 4.16D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.04D+00 1.10D+00 1.15D+00 2.21D+00 CP: 1.72D+00 E= -4347.28125087606 Delta-E= -0.000000183103 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28125087606 IErMin= 7 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03 0.348D-01 0.236D-01-0.757D-01-0.329D+00 0.327D+00 Coeff-Com: 0.102D+01 Coeff: -0.559D-03 0.348D-01 0.236D-01-0.757D-01-0.329D+00 0.327D+00 Coeff: 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=1.84D-04 DE=-1.83D-07 OVMax= 2.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 6.35D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.16D+00 2.42D+00 CP: 2.10D+00 1.39D+00 E= -4347.28125091832 Delta-E= -0.000000042262 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28125091832 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-04-0.123D-01 0.195D-02 0.588D-01 0.722D-01-0.421D+00 Coeff-Com: 0.121D+00 0.118D+01 Coeff: 0.986D-04-0.123D-01 0.195D-02 0.588D-01 0.722D-01-0.421D+00 Coeff: 0.121D+00 0.118D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.14D-04 DE=-4.23D-08 OVMax= 1.73D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.17D+00 2.51D+00 CP: 2.26D+00 1.86D+00 1.56D+00 E= -4347.28125092646 Delta-E= -0.000000008145 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28125092646 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 8.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.144D-01-0.532D-02 0.449D-01 0.110D+00-0.255D+00 Coeff-Com: -0.166D+00 0.340D+00 0.946D+00 Coeff: 0.191D-03-0.144D-01-0.532D-02 0.449D-01 0.110D+00-0.255D+00 Coeff: -0.166D+00 0.340D+00 0.946D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=1.08D-04 DE=-8.15D-09 OVMax= 1.13D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.18D+00 2.53D+00 CP: 2.28D+00 2.10D+00 1.99D+00 1.38D+00 E= -4347.28125093009 Delta-E= -0.000000003623 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28125093009 IErMin=10 ErrMin= 8.21D-07 ErrMax= 8.21D-07 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04-0.229D-02-0.345D-02-0.106D-03 0.290D-01 0.158D-01 Coeff-Com: -0.866D-01-0.275D+00 0.395D+00 0.928D+00 Coeff: 0.536D-04-0.229D-02-0.345D-02-0.106D-03 0.290D-01 0.158D-01 Coeff: -0.866D-01-0.275D+00 0.395D+00 0.928D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.82D-05 DE=-3.62D-09 OVMax= 7.21D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.18D+00 2.54D+00 CP: 2.30D+00 2.25D+00 2.19D+00 1.90D+00 1.45D+00 E= -4347.28125091858 Delta-E= 0.000000011511 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28125093009 IErMin=11 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-04 0.584D-02 0.211D-02-0.189D-01-0.456D-01 0.106D+00 Coeff-Com: 0.855D-01-0.212D+00-0.315D+00 0.645D-02 0.138D+01 Coeff: -0.739D-04 0.584D-02 0.211D-02-0.189D-01-0.456D-01 0.106D+00 Coeff: 0.855D-01-0.212D+00-0.315D+00 0.645D-02 0.138D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=5.66D-05 DE= 1.15D-08 OVMax= 7.01D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 8.42D-08 CP: 1.00D+00 1.04D+00 1.08D+00 1.18D+00 2.55D+00 CP: 2.30D+00 2.35D+00 2.38D+00 2.33D+00 2.15D+00 CP: 1.94D+00 E= -4347.28125091066 Delta-E= 0.000000007920 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28125093009 IErMin=12 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-04 0.700D-03 0.827D-03-0.176D-03-0.702D-02-0.696D-02 Coeff-Com: 0.290D-01 0.515D-01-0.556D-01-0.296D+00 0.246D-01 0.126D+01 Coeff: -0.179D-04 0.700D-03 0.827D-03-0.176D-03-0.702D-02-0.696D-02 Coeff: 0.290D-01 0.515D-01-0.556D-01-0.296D+00 0.246D-01 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.20D-05 DE= 7.92D-09 OVMax= 3.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.30D+00 2.41D+00 2.46D+00 2.53D+00 2.43D+00 CP: 2.74D+00 1.76D+00 E= -4347.28125089626 Delta-E= 0.000000014395 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28125093009 IErMin=13 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.235D-02-0.692D-03 0.819D-02 0.174D-01-0.463D-01 Coeff-Com: -0.247D-01 0.873D-01 0.134D+00-0.711D-01-0.576D+00 0.245D+00 Coeff-Com: 0.123D+01 Coeff: 0.279D-04-0.235D-02-0.692D-03 0.819D-02 0.174D-01-0.463D-01 Coeff: -0.247D-01 0.873D-01 0.134D+00-0.711D-01-0.576D+00 0.245D+00 Coeff: 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.97D-05 DE= 1.44D-08 OVMax= 2.31D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.30D+00 2.44D+00 2.52D+00 2.66D+00 2.59D+00 CP: 3.00D+00 2.62D+00 1.93D+00 E= -4347.28125087941 Delta-E= 0.000000016855 Rises=F Damp=F DIIS: error= 7.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28125093009 IErMin=14 ErrMin= 7.82D-08 ErrMax= 7.82D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-05 0.797D-03-0.824D-04-0.347D-02-0.535D-02 0.255D-01 Coeff-Com: -0.358D-02-0.671D-01-0.241D-02 0.143D+00 0.174D+00-0.558D+00 Coeff-Com: -0.428D+00 0.173D+01 Coeff: -0.590D-05 0.797D-03-0.824D-04-0.347D-02-0.535D-02 0.255D-01 Coeff: -0.358D-02-0.671D-01-0.241D-02 0.143D+00 0.174D+00-0.558D+00 Coeff: -0.428D+00 0.173D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=1.06D-05 DE= 1.69D-08 OVMax= 1.34D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.29D+00 2.45D+00 2.55D+00 2.73D+00 2.63D+00 CP: 3.00D+00 3.00D+00 2.95D+00 2.12D+00 E= -4347.28125086146 Delta-E= 0.000000017946 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28125093009 IErMin=15 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 2.45D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-05 0.658D-03 0.170D-03-0.231D-02-0.494D-02 0.143D-01 Coeff-Com: 0.485D-02-0.291D-01-0.284D-01 0.321D-01 0.157D+00-0.128D+00 Coeff-Com: -0.338D+00 0.253D+00 0.107D+01 Coeff: -0.757D-05 0.658D-03 0.170D-03-0.231D-02-0.494D-02 0.143D-01 Coeff: 0.485D-02-0.291D-01-0.284D-01 0.321D-01 0.157D+00-0.128D+00 Coeff: -0.338D+00 0.253D+00 0.107D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.32D-06 DE= 1.79D-08 OVMax= 3.55D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.29D+00 2.45D+00 2.56D+00 2.75D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.45D+00 1.69D+00 E= -4347.28125086369 Delta-E= -0.000000002226 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.28125093009 IErMin=16 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 2.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.179D-03 0.887D-05 0.755D-03 0.132D-02-0.579D-02 Coeff-Com: 0.223D-03 0.153D-01 0.162D-02-0.286D-01-0.512D-01 0.132D+00 Coeff-Com: 0.114D+00-0.417D+00 0.284D-02 0.124D+01 Coeff: 0.131D-05-0.179D-03 0.887D-05 0.755D-03 0.132D-02-0.579D-02 Coeff: 0.223D-03 0.153D-01 0.162D-02-0.286D-01-0.512D-01 0.132D+00 Coeff: 0.114D+00-0.417D+00 0.284D-02 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=1.17D-06 DE=-2.23D-09 OVMax= 1.41D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.29D+00 2.45D+00 2.56D+00 2.75D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.56D+00 1.96D+00 CP: 1.32D+00 E= -4347.28125084196 Delta-E= 0.000000021730 Rises=F Damp=F DIIS: error= 8.10D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=10 EnMin= -4347.28125093009 IErMin=17 ErrMin= 8.10D-09 ErrMax= 8.10D-09 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 4.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.931D-04-0.275D-04 0.320D-03 0.695D-03-0.200D-02 Coeff-Com: -0.679D-03 0.432D-02 0.315D-02-0.390D-02-0.215D-01 0.164D-01 Coeff-Com: 0.474D-01-0.277D-01-0.166D+00-0.746D-04 0.115D+01 Coeff: 0.111D-05-0.931D-04-0.275D-04 0.320D-03 0.695D-03-0.200D-02 Coeff: -0.679D-03 0.432D-02 0.315D-02-0.390D-02-0.215D-01 0.164D-01 Coeff: 0.474D-01-0.277D-01-0.166D+00-0.746D-04 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=3.14D-07 DE= 2.17D-08 OVMax= 3.36D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.00D-09 CP: 1.00D+00 1.04D+00 1.08D+00 1.19D+00 2.55D+00 CP: 2.29D+00 2.45D+00 2.56D+00 2.75D+00 2.63D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.58D+00 2.01D+00 CP: 1.37D+00 1.29D+00 E= -4347.28125088479 Delta-E= -0.000000042830 Rises=F Damp=F DIIS: error= 3.63D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=10 EnMin= -4347.28125093009 IErMin=18 ErrMin= 3.63D-09 ErrMax= 3.63D-09 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 7.94D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.21D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.33D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.46D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.132D-04 0.127D-04 0.189D-03-0.257D-03-0.667D-03 0.579D-03 Coeff-Com: 0.273D-02 0.165D-02-0.136D-01-0.514D-02 0.434D-01-0.777D-02 Coeff-Com: -0.169D+00-0.920D-01 0.124D+01 Coeff: -0.132D-04 0.127D-04 0.189D-03-0.257D-03-0.667D-03 0.579D-03 Coeff: 0.273D-02 0.165D-02-0.136D-01-0.514D-02 0.434D-01-0.777D-02 Coeff: -0.169D+00-0.920D-01 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.56D-09 MaxDP=1.29D-07 DE=-4.28D-08 OVMax= 1.97D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28125088 A.U. after 18 cycles Convg = 0.1556D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635001754496D+03 PE=-4.120821685229D+04 EE= 1.933606297692D+04 Leave Link 502 at Mon Jul 28 08:14:03 2008, MaxMem= 1009254400 cpu: 10680.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95602. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 08:16:21 2008, MaxMem= 1009254400 cpu: 245.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 08:16:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 08:37:01 2008, MaxMem= 1009254400 cpu: 2420.9 (Enter /share/apps//g03/l716.exe) Dipole =-3.69482223D-13 3.78008735D-12-4.54043998D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.002956783 2 47 -0.004296751 -0.008170545 -0.004309607 3 47 -0.004296751 0.008170545 -0.004309607 4 47 0.004296751 -0.008170545 -0.004309607 5 47 0.004296751 0.008170545 -0.004309607 6 47 0.000660170 0.000248577 -0.001547866 7 47 -0.001182295 0.000000000 0.001382072 8 47 0.000660170 -0.000248577 -0.001547866 9 47 0.000000000 -0.002112836 0.001230708 10 47 0.000000000 0.000000000 0.007803297 11 47 0.000000000 0.002112836 0.001230708 12 47 -0.000660170 0.000248577 -0.001547866 13 47 0.001182295 0.000000000 0.001382072 14 47 -0.000660170 -0.000248577 -0.001547866 15 47 0.002257603 0.000080288 -0.000682127 16 47 0.002032597 -0.002807169 -0.000933237 17 47 -0.002032597 -0.002807169 -0.000933237 18 47 -0.002257603 0.000080288 -0.000682127 19 47 0.002182058 -0.000552840 0.000332273 20 47 0.003434416 -0.001648764 0.003144155 21 47 -0.003434416 -0.001648764 0.003144155 22 47 -0.002182058 -0.000552840 0.000332273 23 47 0.002182058 0.000552840 0.000332273 24 47 0.003434416 0.001648764 0.003144155 25 47 -0.003434416 0.001648764 0.003144155 26 47 -0.002182058 0.000552840 0.000332273 27 47 0.002257603 -0.000080288 -0.000682127 28 47 0.002032597 0.002807169 -0.000933237 29 47 -0.002032597 0.002807169 -0.000933237 30 47 -0.002257603 -0.000080288 -0.000682127 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170545 RMS 0.002802901 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.002957( 61) 2 Ag -0.004297( 2) -0.008171( 32) -0.004310( 62) 3 Ag -0.004297( 3) 0.008171( 33) -0.004310( 63) 4 Ag 0.004297( 4) -0.008171( 34) -0.004310( 64) 5 Ag 0.004297( 5) 0.008171( 35) -0.004310( 65) 6 Ag 0.000660( 6) 0.000249( 36) -0.001548( 66) 7 Ag -0.001182( 7) 0.000000( 37) 0.001382( 67) 8 Ag 0.000660( 8) -0.000249( 38) -0.001548( 68) 9 Ag 0.000000( 9) -0.002113( 39) 0.001231( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007803( 70) 11 Ag 0.000000( 11) 0.002113( 41) 0.001231( 71) 12 Ag -0.000660( 12) 0.000249( 42) -0.001548( 72) 13 Ag 0.001182( 13) 0.000000( 43) 0.001382( 73) 14 Ag -0.000660( 14) -0.000249( 44) -0.001548( 74) 15 Ag 0.002258( 15) 0.000080( 45) -0.000682( 75) 16 Ag 0.002033( 16) -0.002807( 46) -0.000933( 76) 17 Ag -0.002033( 17) -0.002807( 47) -0.000933( 77) 18 Ag -0.002258( 18) 0.000080( 48) -0.000682( 78) 19 Ag 0.002182( 19) -0.000553( 49) 0.000332( 79) 20 Ag 0.003434( 20) -0.001649( 50) 0.003144( 80) 21 Ag -0.003434( 21) -0.001649( 51) 0.003144( 81) 22 Ag -0.002182( 22) -0.000553( 52) 0.000332( 82) 23 Ag 0.002182( 23) 0.000553( 53) 0.000332( 83) 24 Ag 0.003434( 24) 0.001649( 54) 0.003144( 84) 25 Ag -0.003434( 25) 0.001649( 55) 0.003144( 85) 26 Ag -0.002182( 26) 0.000553( 56) 0.000332( 86) 27 Ag 0.002258( 27) -0.000080( 57) -0.000682( 87) 28 Ag 0.002033( 28) 0.002807( 58) -0.000933( 88) 29 Ag -0.002033( 29) 0.002807( 59) -0.000933( 89) 30 Ag -0.002258( 30) -0.000080( 60) -0.000682( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.008170545 RMS 0.002802901 Leave Link 716 at Mon Jul 28 08:37:14 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 18 19 The second derivative matrix: a x b y d a 7.62243 x -0.34001 2.13167 b -3.34771 0.00804 3.00093 y -0.64441 -2.35073 -0.79484 4.35115 d -0.18794 0.46598 -0.82664 0.38417 1.90256 c 0.58268 0.96734 0.77152 -2.51710 -0.19450 c c 1.76903 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.832 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.86192 0.03681 0.00077 0.00000 0.00077 2.86269 x 4.38251 -0.01724 0.06589 0.00000 0.06589 4.44840 b 5.93274 0.00296 -0.00668 0.00000 -0.00668 5.92607 y 8.36896 0.00684 0.09217 0.00000 0.09217 8.46113 d 8.81173 -0.00685 -0.03145 0.00000 -0.03145 8.78029 c 12.40989 0.00744 0.09290 0.00000 0.09290 12.50279 Item Value Threshold Converged? Maximum Force 0.036808 0.000450 NO RMS Force 0.017368 0.000300 NO Maximum Displacement 0.092897 0.001800 NO RMS Displacement 0.061237 0.001200 NO Predicted change in Energy=-2.416147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 08:37:38 2008, MaxMem= 1009254400 cpu: 25.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.514870 -1.514870 2.353989 3 3 Ag 0 -1.514870 1.514870 2.353989 4 4 Ag 0 1.514870 -1.514870 2.353989 5 5 Ag 0 1.514870 1.514870 2.353989 6 6 Ag 0 -3.135940 -3.135940 4.477438 7 7 Ag 0 -3.135940 0.000000 4.477438 8 8 Ag 0 -3.135940 3.135940 4.477438 9 9 Ag 0 0.000000 -3.135940 4.477438 10 10 Ag 0 0.000000 0.000000 4.477438 11 11 Ag 0 0.000000 3.135940 4.477438 12 12 Ag 0 3.135940 -3.135940 4.477438 13 13 Ag 0 3.135940 0.000000 4.477438 14 14 Ag 0 3.135940 3.135940 4.477438 15 15 Ag 0 -4.646328 -4.646328 6.616191 16 16 Ag 0 -1.514870 -4.646328 6.616191 17 17 Ag 0 1.514870 -4.646328 6.616191 18 18 Ag 0 4.646328 -4.646328 6.616191 19 19 Ag 0 -4.646328 -1.514870 6.616191 20 20 Ag 0 -1.514870 -1.514870 6.616191 21 21 Ag 0 1.514870 -1.514870 6.616191 22 22 Ag 0 4.646328 -1.514870 6.616191 23 23 Ag 0 -4.646328 1.514870 6.616191 24 24 Ag 0 -1.514870 1.514870 6.616191 25 25 Ag 0 1.514870 1.514870 6.616191 26 26 Ag 0 4.646328 1.514870 6.616191 27 27 Ag 0 -4.646328 4.646328 6.616191 28 28 Ag 0 -1.514870 4.646328 6.616191 29 29 Ag 0 1.514870 4.646328 6.616191 30 30 Ag 0 4.646328 4.646328 6.616191 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.514870 -1.514870 2.353989 3 47 10471001 -1.514870 1.514870 2.353989 4 47 10471001 1.514870 -1.514870 2.353989 5 47 10471001 1.514870 1.514870 2.353989 6 47 10471001 -3.135940 -3.135940 4.477438 7 47 10471001 -3.135940 0.000000 4.477438 8 47 10471001 -3.135940 3.135940 4.477438 9 47 10471001 0.000000 -3.135940 4.477438 10 47 10471001 0.000000 0.000000 4.477438 11 47 10471001 0.000000 3.135940 4.477438 12 47 10471001 3.135940 -3.135940 4.477438 13 47 10471001 3.135940 0.000000 4.477438 14 47 10471001 3.135940 3.135940 4.477438 15 47 10471001 -4.646328 -4.646328 6.616191 16 47 10471001 -1.514870 -4.646328 6.616191 17 47 10471001 1.514870 -4.646328 6.616191 18 47 10471001 4.646328 -4.646328 6.616191 19 47 10471001 -4.646328 -1.514870 6.616191 20 47 10471001 -1.514870 -1.514870 6.616191 21 47 10471001 1.514870 -1.514870 6.616191 22 47 10471001 4.646328 -1.514870 6.616191 23 47 10471001 -4.646328 1.514870 6.616191 24 47 10471001 -1.514870 1.514870 6.616191 25 47 10471001 1.514870 1.514870 6.616191 26 47 10471001 4.646328 1.514870 6.616191 27 47 10471001 -4.646328 4.646328 6.616191 28 47 10471001 -1.514870 4.646328 6.616191 29 47 10471001 1.514870 4.646328 6.616191 30 47 10471001 4.646328 4.646328 6.616191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.182912 0.000000 3 Ag 3.182912 3.029740 0.000000 4 Ag 3.182912 3.029740 4.284700 0.000000 5 Ag 3.182912 4.284700 3.029740 3.029740 0.000000 6 Ag 6.302039 3.124863 5.363482 5.363482 6.911520 7 Ag 5.466404 3.071113 3.071113 5.332345 5.332345 8 Ag 6.302039 5.363482 3.124863 6.911520 5.363482 9 Ag 5.466404 3.071113 5.332345 3.071113 5.332345 10 Ag 4.477438 3.016405 3.016405 3.016405 3.016405 11 Ag 5.466404 5.332345 3.071113 5.332345 3.071113 12 Ag 6.302039 5.363482 6.911520 3.124863 5.363482 13 Ag 5.466404 5.332345 5.332345 3.071113 3.071113 14 Ag 6.302039 6.911520 5.363482 5.363482 3.124863 15 Ag 9.324737 6.146415 8.119899 8.119899 9.699850 16 Ag 8.225399 5.288893 7.491777 6.095221 8.081216 17 Ag 8.225399 6.095221 8.081216 5.288893 7.491777 18 Ag 9.324737 8.119899 9.699850 6.146415 8.119899 19 Ag 8.225399 5.288893 6.095221 7.491777 8.081216 20 Ag 6.954398 4.262201 5.229310 5.229310 6.043593 21 Ag 6.954398 5.229310 6.043593 4.262201 5.229310 22 Ag 8.225399 7.491777 8.081216 5.288893 6.095221 23 Ag 8.225399 6.095221 5.288893 8.081216 7.491777 24 Ag 6.954398 5.229310 4.262201 6.043593 5.229310 25 Ag 6.954398 6.043593 5.229310 5.229310 4.262201 26 Ag 8.225399 8.081216 7.491777 6.095221 5.288893 27 Ag 9.324737 8.119899 6.146415 9.699850 8.119899 28 Ag 8.225399 7.491777 5.288893 8.081216 6.095221 29 Ag 8.225399 8.081216 6.095221 7.491777 5.288893 30 Ag 9.324737 9.699850 8.119899 8.119899 6.146415 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.135940 0.000000 8 Ag 6.271880 3.135940 0.000000 9 Ag 3.135940 4.434889 7.012175 0.000000 10 Ag 4.434889 3.135940 4.434889 3.135940 0.000000 11 Ag 7.012175 4.434889 3.135940 6.271880 3.135940 12 Ag 6.271880 7.012175 8.869778 3.135940 4.434889 13 Ag 7.012175 6.271880 7.012175 4.434889 3.135940 14 Ag 8.869778 7.012175 6.271880 7.012175 4.434889 15 Ag 3.022715 5.333282 8.210922 5.333282 6.910210 16 Ag 3.079513 5.365678 8.232000 3.024957 5.334553 17 Ag 5.337188 6.913224 9.314934 3.024957 5.334553 18 Ag 8.210922 9.312697 11.211675 5.333282 6.910210 19 Ag 3.079513 3.024957 5.337188 5.365678 5.334553 20 Ag 3.135283 3.081714 5.369559 3.081714 3.027198 21 Ag 5.369559 5.338458 6.916237 3.081714 3.027198 22 Ag 8.232000 8.211747 9.314934 5.365678 5.334553 23 Ag 5.337188 3.024957 3.079513 6.913224 5.334553 24 Ag 5.369559 3.081714 3.135283 5.338458 3.027198 25 Ag 6.916237 5.338458 5.369559 5.338458 3.027198 26 Ag 9.314934 8.211747 8.232000 6.913224 5.334553 27 Ag 8.210922 5.333282 3.022715 9.312697 6.910210 28 Ag 8.232000 5.365678 3.079513 8.211747 5.334553 29 Ag 9.314934 6.913224 5.337188 8.211747 5.334553 30 Ag 11.211675 9.312697 8.210922 9.312697 6.910210 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.012175 0.000000 13 Ag 4.434889 3.135940 0.000000 14 Ag 3.135940 6.271880 3.135940 0.000000 15 Ag 9.312697 8.210922 9.312697 11.211675 0.000000 16 Ag 8.211747 5.337188 6.913224 9.314934 3.131458 17 Ag 8.211747 3.079513 5.365678 8.232000 6.161198 18 Ag 9.312697 3.022715 5.333282 8.210922 9.292657 19 Ag 6.913224 8.232000 8.211747 9.314934 3.131458 20 Ag 5.338458 5.369559 5.338458 6.916237 4.428551 21 Ag 5.338458 3.135283 3.081714 5.369559 6.911324 22 Ag 6.913224 3.079513 3.024957 5.337188 9.806095 23 Ag 5.365678 9.314934 8.211747 8.232000 6.161198 24 Ag 3.081714 6.916237 5.338458 5.369559 6.911324 25 Ag 3.081714 5.369559 3.081714 3.135283 8.713250 26 Ag 5.365678 5.337188 3.024957 3.079513 11.149611 27 Ag 5.333282 11.211675 9.312697 8.210922 9.292657 28 Ag 3.024957 9.314934 6.913224 5.337188 9.806095 29 Ag 3.024957 8.232000 5.365678 3.079513 11.149611 30 Ag 5.333282 8.210922 5.333282 3.022715 13.141801 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.029740 0.000000 18 Ag 6.161198 3.131458 0.000000 19 Ag 4.428551 6.911324 9.806095 0.000000 20 Ag 3.131458 4.357219 6.911324 3.131458 0.000000 21 Ag 4.357219 3.131458 4.428551 6.161198 3.029740 22 Ag 6.911324 4.428551 3.131458 9.292657 6.161198 23 Ag 6.911324 8.713250 11.149611 3.029740 4.357219 24 Ag 6.161198 6.865835 8.713250 4.357219 3.029740 25 Ag 6.865835 6.161198 6.911324 6.865835 4.284700 26 Ag 8.713250 6.911324 6.161198 9.774088 6.865835 27 Ag 9.806095 11.149611 13.141801 6.161198 6.911324 28 Ag 9.292657 9.774088 11.149611 6.911324 6.161198 29 Ag 9.774088 9.292657 9.806095 8.713250 6.865835 30 Ag 11.149611 9.806095 9.292657 11.149611 8.713250 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.131458 0.000000 23 Ag 6.865835 9.774088 0.000000 24 Ag 4.284700 6.865835 3.131458 0.000000 25 Ag 3.029740 4.357219 6.161198 3.029740 0.000000 26 Ag 4.357219 3.029740 9.292657 6.161198 3.131458 27 Ag 8.713250 11.149611 3.131458 4.428551 6.911324 28 Ag 6.865835 8.713250 4.428551 3.131458 4.357219 29 Ag 6.161198 6.911324 6.911324 4.357219 3.131458 30 Ag 6.911324 6.161198 9.806095 6.911324 4.428551 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.806095 0.000000 28 Ag 6.911324 3.131458 0.000000 29 Ag 4.428551 6.161198 3.029740 0.000000 30 Ag 3.131458 9.292657 6.161198 3.131458 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.185732 2 47 10471001 1.514870 1.514870 2.831743 3 47 10471001 -1.514870 1.514870 2.831743 4 47 10471001 1.514870 -1.514870 2.831743 5 47 10471001 -1.514870 -1.514870 2.831743 6 47 10471001 3.135940 3.135940 0.708294 7 47 10471001 0.000000 3.135940 0.708294 8 47 10471001 -3.135940 3.135940 0.708294 9 47 10471001 3.135940 0.000000 0.708294 10 47 10471001 0.000000 0.000000 0.708294 11 47 10471001 -3.135940 0.000000 0.708294 12 47 10471001 3.135940 -3.135940 0.708294 13 47 10471001 0.000000 -3.135940 0.708294 14 47 10471001 -3.135940 -3.135940 0.708294 15 47 10471001 4.646328 4.646328 -1.430459 16 47 10471001 4.646328 1.514870 -1.430459 17 47 10471001 4.646328 -1.514870 -1.430459 18 47 10471001 4.646328 -4.646328 -1.430459 19 47 10471001 1.514870 4.646328 -1.430459 20 47 10471001 1.514870 1.514870 -1.430459 21 47 10471001 1.514870 -1.514870 -1.430459 22 47 10471001 1.514870 -4.646328 -1.430459 23 47 10471001 -1.514870 4.646328 -1.430459 24 47 10471001 -1.514870 1.514870 -1.430459 25 47 10471001 -1.514870 -1.514870 -1.430459 26 47 10471001 -1.514870 -4.646328 -1.430459 27 47 10471001 -4.646328 4.646328 -1.430459 28 47 10471001 -4.646328 1.514870 -1.430459 29 47 10471001 -4.646328 -1.514870 -1.430459 30 47 10471001 -4.646328 -4.646328 -1.430459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132989 0.0132989 0.0091174 Leave Link 202 at Mon Jul 28 08:37:49 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15906.0361013179 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 08:38:00 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95646. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 08:39:26 2008, MaxMem= 1009254400 cpu: 148.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 08:39:37 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (B2) (?A) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?D) (?C) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (A1) (E) (E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?G) (?F) (?F) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?F) (?H) (?H) (?F) (?F) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?F) (?G) (?F) (?F) (?H) (?H) (?F) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?G) (?J) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?G) (?I) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?G) (?I) (?G) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?J) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?G) (?I) (?J) (?J) (?G) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?J) (?G) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (A1) (E) (E) (B1) (A1) (E) (?I) (?I) (E) (B1) (A1) (E) (E) (B1) (A1) (A2) (?I) (?I) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29547.4275061893 Leave Link 401 at Mon Jul 28 08:40:45 2008, MaxMem= 1009254400 cpu: 113.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28133679041 DIIS: error= 2.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28133679041 IErMin= 1 ErrMin= 2.07D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.08D-04 MaxDP=8.82D-02 OVMax= 2.50D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.08D-04 CP: 1.00D+00 E= -4347.28147582998 Delta-E= -0.000139039570 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28147582998 IErMin= 2 ErrMin= 6.52D-05 ErrMax= 6.52D-05 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 3.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-02 0.101D+01 Coeff: -0.682D-02 0.101D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=6.49D-03 DE=-1.39D-04 OVMax= 1.59D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.05D-05 CP: 1.00D+00 1.03D+00 E= -4347.28148364849 Delta-E= -0.000007818508 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28148364849 IErMin= 2 ErrMin= 6.52D-05 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 4.60D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.120D-01 0.427D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.426D+00 0.586D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.27D-03 DE=-7.82D-06 OVMax= 8.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.04D+00 9.16D-01 E= -4347.28148858765 Delta-E= -0.000004939160 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28148858765 IErMin= 4 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02-0.480D-01 0.190D+00 0.860D+00 Coeff: -0.139D-02-0.480D-01 0.190D+00 0.860D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.05D-06 MaxDP=6.03D-04 DE=-4.94D-06 OVMax= 6.14D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.04D+00 1.07D+00 9.88D-01 E= -4347.28148998491 Delta-E= -0.000001397257 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28148998491 IErMin= 5 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 3.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.105D+00-0.879D-01 0.157D+00 0.103D+01 Coeff: 0.211D-02-0.105D+00-0.879D-01 0.157D+00 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=5.44D-04 DE=-1.40D-06 OVMax= 5.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 1.04D+00 1.11D+00 1.13D+00 1.64D+00 E= -4347.28149049339 Delta-E= -0.000000508484 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28149049339 IErMin= 6 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 9.89D-09 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-03 0.490D-01-0.132D-02-0.206D+00-0.327D+00 0.149D+01 Coeff: -0.507D-03 0.490D-01-0.132D-02-0.206D+00-0.327D+00 0.149D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=4.53D-04 DE=-5.08D-07 OVMax= 4.20D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.04D+00 1.10D+00 1.15D+00 2.21D+00 CP: 1.72D+00 E= -4347.28149067335 Delta-E= -0.000000179960 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28149067335 IErMin= 7 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 9.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-03 0.348D-01 0.236D-01-0.762D-01-0.329D+00 0.331D+00 Coeff-Com: 0.102D+01 Coeff: -0.568D-03 0.348D-01 0.236D-01-0.762D-01-0.329D+00 0.331D+00 Coeff: 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.82D-04 DE=-1.80D-07 OVMax= 2.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.16D+00 2.42D+00 CP: 2.11D+00 1.39D+00 E= -4347.28149071399 Delta-E= -0.000000040636 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28149071399 IErMin= 8 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 8.68D-10 BMatP= 2.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-04-0.116D-01 0.242D-02 0.565D-01 0.671D-01-0.411D+00 Coeff-Com: 0.130D+00 0.117D+01 Coeff: 0.884D-04-0.116D-01 0.242D-02 0.565D-01 0.671D-01-0.411D+00 Coeff: 0.130D+00 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.00D-04 DE=-4.06D-08 OVMax= 1.67D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 1.04D+00 1.09D+00 1.17D+00 2.50D+00 CP: 2.26D+00 1.85D+00 1.55D+00 E= -4347.28149072538 Delta-E= -0.000000011391 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28149072538 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 8.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.143D-01-0.518D-02 0.446D-01 0.110D+00-0.256D+00 Coeff-Com: -0.168D+00 0.344D+00 0.944D+00 Coeff: 0.192D-03-0.143D-01-0.518D-02 0.446D-01 0.110D+00-0.256D+00 Coeff: -0.168D+00 0.344D+00 0.944D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=1.04D-04 DE=-1.14D-08 OVMax= 1.11D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.05D+00 1.09D+00 1.18D+00 2.52D+00 CP: 2.29D+00 2.08D+00 1.98D+00 1.37D+00 E= -4347.28149073118 Delta-E= -0.000000005803 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28149073118 IErMin=10 ErrMin= 8.17D-07 ErrMax= 8.17D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-04-0.241D-02-0.350D-02 0.308D-03 0.299D-01 0.141D-01 Coeff-Com: -0.889D-01-0.270D+00 0.388D+00 0.932D+00 Coeff: 0.557D-04-0.241D-02-0.350D-02 0.308D-03 0.299D-01 0.141D-01 Coeff: -0.889D-01-0.270D+00 0.388D+00 0.932D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=8.49D-05 DE=-5.80D-09 OVMax= 7.13D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.05D+00 1.09D+00 1.18D+00 2.53D+00 CP: 2.30D+00 2.24D+00 2.18D+00 1.89D+00 1.46D+00 E= -4347.28149072318 Delta-E= 0.000000008000 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28149073118 IErMin=11 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-04 0.576D-02 0.204D-02-0.187D-01-0.451D-01 0.105D+00 Coeff-Com: 0.861D-01-0.210D+00-0.317D+00 0.649D-02 0.139D+01 Coeff: -0.737D-04 0.576D-02 0.204D-02-0.187D-01-0.451D-01 0.105D+00 Coeff: 0.861D-01-0.210D+00-0.317D+00 0.649D-02 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=5.52D-05 DE= 8.00D-09 OVMax= 6.94D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.34D+00 2.37D+00 2.31D+00 2.16D+00 CP: 1.92D+00 E= -4347.28149071803 Delta-E= 0.000000005155 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28149073118 IErMin=12 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.784D-03 0.854D-03-0.452D-03-0.764D-02-0.546D-02 Coeff-Com: 0.302D-01 0.481D-01-0.559D-01-0.294D+00 0.275D-01 0.126D+01 Coeff: -0.191D-04 0.784D-03 0.854D-03-0.452D-03-0.764D-02-0.546D-02 Coeff: 0.302D-01 0.481D-01-0.559D-01-0.294D+00 0.275D-01 0.126D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=3.06D-05 DE= 5.16D-09 OVMax= 3.42D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.39D+00 2.45D+00 2.51D+00 2.44D+00 CP: 2.70D+00 1.75D+00 E= -4347.28149070459 Delta-E= 0.000000013435 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28149073118 IErMin=13 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.230D-02-0.659D-03 0.800D-02 0.170D-01-0.453D-01 Coeff-Com: -0.248D-01 0.854D-01 0.134D+00-0.682D-01-0.575D+00 0.241D+00 Coeff-Com: 0.123D+01 Coeff: 0.275D-04-0.230D-02-0.659D-03 0.800D-02 0.170D-01-0.453D-01 Coeff: -0.248D-01 0.854D-01 0.134D+00-0.682D-01-0.575D+00 0.241D+00 Coeff: 0.123D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.88D-05 DE= 1.34D-08 OVMax= 2.27D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.42D+00 2.51D+00 2.62D+00 2.60D+00 CP: 3.00D+00 2.60D+00 1.93D+00 E= -4347.28149068868 Delta-E= 0.000000015913 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28149073118 IErMin=14 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 5.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-05 0.739D-03-0.104D-03-0.325D-02-0.499D-02 0.244D-01 Coeff-Com: -0.382D-02-0.646D-01-0.272D-02 0.140D+00 0.169D+00-0.544D+00 Coeff-Com: -0.429D+00 0.172D+01 Coeff: -0.533D-05 0.739D-03-0.104D-03-0.325D-02-0.499D-02 0.244D-01 Coeff: -0.382D-02-0.646D-01-0.272D-02 0.140D+00 0.169D+00-0.544D+00 Coeff: -0.429D+00 0.172D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=9.89D-06 DE= 1.59D-08 OVMax= 1.29D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.43D+00 2.54D+00 2.70D+00 2.64D+00 CP: 3.00D+00 3.00D+00 2.95D+00 2.26D+00 E= -4347.28149066984 Delta-E= 0.000000018834 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28149073118 IErMin=15 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-05 0.646D-03 0.163D-03-0.226D-02-0.489D-02 0.141D-01 Coeff-Com: 0.504D-02-0.287D-01-0.289D-01 0.307D-01 0.158D+00-0.124D+00 Coeff-Com: -0.342D+00 0.248D+00 0.107D+01 Coeff: -0.754D-05 0.646D-03 0.163D-03-0.226D-02-0.489D-02 0.141D-01 Coeff: 0.504D-02-0.287D-01-0.289D-01 0.307D-01 0.158D+00-0.124D+00 Coeff: -0.342D+00 0.248D+00 0.107D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.16D-06 DE= 1.88D-08 OVMax= 3.47D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.43D+00 2.55D+00 2.71D+00 2.64D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.63D+00 1.67D+00 E= -4347.28149067542 Delta-E= -0.000000005577 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.28149073118 IErMin=16 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-05-0.165D-03 0.126D-04 0.703D-03 0.122D-02-0.548D-02 Coeff-Com: 0.255D-03 0.146D-01 0.175D-02-0.276D-01-0.500D-01 0.127D+00 Coeff-Com: 0.113D+00-0.411D+00-0.316D-04 0.124D+01 Coeff: 0.116D-05-0.165D-03 0.126D-04 0.703D-03 0.122D-02-0.548D-02 Coeff: 0.255D-03 0.146D-01 0.175D-02-0.276D-01-0.500D-01 0.127D+00 Coeff: 0.113D+00-0.411D+00-0.316D-04 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=1.08D-06 DE=-5.58D-09 OVMax= 1.37D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.43D-09 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.43D+00 2.55D+00 2.72D+00 2.64D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.76D+00 1.93D+00 CP: 1.30D+00 E= -4347.28149065548 Delta-E= 0.000000019940 Rises=F Damp=F DIIS: error= 7.88D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=10 EnMin= -4347.28149073118 IErMin=17 ErrMin= 7.88D-09 ErrMax= 7.88D-09 EMaxC= 1.00D-01 BMatC= 7.73D-15 BMatP= 4.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-05-0.928D-04-0.264D-04 0.321D-03 0.696D-03-0.201D-02 Coeff-Com: -0.707D-03 0.437D-02 0.326D-02-0.388D-02-0.221D-01 0.171D-01 Coeff-Com: 0.483D-01-0.289D-01-0.168D+00 0.133D-02 0.115D+01 Coeff: 0.110D-05-0.928D-04-0.264D-04 0.321D-03 0.696D-03-0.201D-02 Coeff: -0.707D-03 0.437D-02 0.326D-02-0.388D-02-0.221D-01 0.171D-01 Coeff: 0.483D-01-0.289D-01-0.168D+00 0.133D-02 0.115D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=2.79D-07 DE= 1.99D-08 OVMax= 3.36D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.69D-09 CP: 1.00D+00 1.05D+00 1.08D+00 1.19D+00 2.54D+00 CP: 2.30D+00 2.43D+00 2.55D+00 2.72D+00 2.64D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.80D+00 1.98D+00 CP: 1.33D+00 1.33D+00 E= -4347.28149070860 Delta-E= -0.000000053122 Rises=F Damp=F DIIS: error= 3.55D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=10 EnMin= -4347.28149073118 IErMin=18 ErrMin= 3.55D-09 ErrMax= 3.55D-09 EMaxC= 1.00D-01 BMatC= 3.53D-15 BMatP= 7.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.79D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.90D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.98D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.321D-05 0.432D-05 0.867D-04-0.141D-03-0.233D-03 0.307D-03 Coeff-Com: 0.193D-02-0.625D-03-0.958D-02 0.260D-02 0.387D-01-0.574D-01 Coeff-Com: -0.157D+00 0.411D+00 0.770D+00 Coeff: -0.321D-05 0.432D-05 0.867D-04-0.141D-03-0.233D-03 0.307D-03 Coeff: 0.193D-02-0.625D-03-0.958D-02 0.260D-02 0.387D-01-0.574D-01 Coeff: -0.157D+00 0.411D+00 0.770D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=2.34D-07 DE=-5.31D-08 OVMax= 1.18D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28149071 A.U. after 18 cycles Convg = 0.5488D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.634993946588D+03 PE=-4.124054940058D+04 EE= 1.935223786196D+04 Leave Link 502 at Mon Jul 28 10:10:42 2008, MaxMem= 1009254400 cpu: 10716.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95646. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 10:12:57 2008, MaxMem= 1009254400 cpu: 246.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 10:13:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 10:33:41 2008, MaxMem= 1009254400 cpu: 2430.9 (Enter /share/apps//g03/l716.exe) Dipole =-4.94537744D-12-3.52429197D-12-4.60614125D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004164924 2 47 -0.004091897 -0.007892254 -0.004056276 3 47 -0.004091897 0.007892254 -0.004056276 4 47 0.004091897 -0.007892254 -0.004056276 5 47 0.004091897 0.007892254 -0.004056276 6 47 0.000826432 0.000371013 -0.002128172 7 47 -0.000856911 0.000000000 0.000846404 8 47 0.000826432 -0.000371013 -0.002128172 9 47 0.000000000 -0.001852126 0.000709818 10 47 0.000000000 0.000000000 0.007132385 11 47 0.000000000 0.001852126 0.000709818 12 47 -0.000826432 0.000371013 -0.002128172 13 47 0.000856911 0.000000000 0.000846404 14 47 -0.000826432 -0.000371013 -0.002128172 15 47 0.001801066 -0.000430780 -0.000384487 16 47 0.002254808 -0.003193075 -0.000747889 17 47 -0.002254808 -0.003193075 -0.000747889 18 47 -0.001801066 -0.000430780 -0.000384487 19 47 0.001815236 -0.000346501 0.000517951 20 47 0.003687497 -0.001313056 0.003196434 21 47 -0.003687497 -0.001313056 0.003196434 22 47 -0.001815236 -0.000346501 0.000517951 23 47 0.001815236 0.000346501 0.000517951 24 47 0.003687497 0.001313056 0.003196434 25 47 -0.003687497 0.001313056 0.003196434 26 47 -0.001815236 0.000346501 0.000517951 27 47 0.001801066 0.000430780 -0.000384487 28 47 0.002254808 0.003193075 -0.000747889 29 47 -0.002254808 0.003193075 -0.000747889 30 47 -0.001801066 0.000430780 -0.000384487 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892254 RMS 0.002742425 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004165( 61) 2 Ag -0.004092( 2) -0.007892( 32) -0.004056( 62) 3 Ag -0.004092( 3) 0.007892( 33) -0.004056( 63) 4 Ag 0.004092( 4) -0.007892( 34) -0.004056( 64) 5 Ag 0.004092( 5) 0.007892( 35) -0.004056( 65) 6 Ag 0.000826( 6) 0.000371( 36) -0.002128( 66) 7 Ag -0.000857( 7) 0.000000( 37) 0.000846( 67) 8 Ag 0.000826( 8) -0.000371( 38) -0.002128( 68) 9 Ag 0.000000( 9) -0.001852( 39) 0.000710( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007132( 70) 11 Ag 0.000000( 11) 0.001852( 41) 0.000710( 71) 12 Ag -0.000826( 12) 0.000371( 42) -0.002128( 72) 13 Ag 0.000857( 13) 0.000000( 43) 0.000846( 73) 14 Ag -0.000826( 14) -0.000371( 44) -0.002128( 74) 15 Ag 0.001801( 15) -0.000431( 45) -0.000384( 75) 16 Ag 0.002255( 16) -0.003193( 46) -0.000748( 76) 17 Ag -0.002255( 17) -0.003193( 47) -0.000748( 77) 18 Ag -0.001801( 18) -0.000431( 48) -0.000384( 78) 19 Ag 0.001815( 19) -0.000347( 49) 0.000518( 79) 20 Ag 0.003687( 20) -0.001313( 50) 0.003196( 80) 21 Ag -0.003687( 21) -0.001313( 51) 0.003196( 81) 22 Ag -0.001815( 22) -0.000347( 52) 0.000518( 82) 23 Ag 0.001815( 23) 0.000347( 53) 0.000518( 83) 24 Ag 0.003687( 24) 0.001313( 54) 0.003196( 84) 25 Ag -0.003687( 25) 0.001313( 55) 0.003196( 85) 26 Ag -0.001815( 26) 0.000347( 56) 0.000518( 86) 27 Ag 0.001801( 27) 0.000431( 57) -0.000384( 87) 28 Ag 0.002255( 28) 0.003193( 58) -0.000748( 88) 29 Ag -0.002255( 29) 0.003193( 59) -0.000748( 89) 30 Ag -0.001801( 30) 0.000431( 60) -0.000384( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007892254 RMS 0.002742425 Leave Link 716 at Mon Jul 28 10:33:52 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 20 The second derivative matrix: a x b y d a 7.62241 x -0.34073 2.13256 b -3.34764 0.00802 3.00092 y -0.64542 -2.35002 -0.79481 4.35139 d -0.18760 0.46509 -0.82658 0.38317 1.90322 c 0.58165 0.96741 0.77162 -2.51775 -0.19520 c c 1.76746 Eigenvalues --- 0.00936 0.21167 0.97018 2.79930 7.38180 Eigenvalues --- 9.40565 RFO step: Lambda=-4.82260150D-04. Quartic linear search produced a step of 0.19988. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.86269 0.03081 0.00015 0.00414 0.00429 2.86698 x 4.44840 -0.01623 0.01317 -0.00775 0.00542 4.45382 b 5.92607 0.00063 -0.00133 0.00301 0.00167 5.92774 y 8.46113 0.00173 0.01842 0.00853 0.02695 8.48808 d 8.78029 0.00003 -0.00629 0.00472 -0.00157 8.77872 c 12.50279 0.01033 0.01857 0.02040 0.03897 12.54176 Item Value Threshold Converged? Maximum Force 0.030806 0.000450 NO RMS Force 0.014845 0.000300 NO Maximum Displacement 0.038967 0.001800 NO RMS Displacement 0.019570 0.001200 NO Predicted change in Energy=-2.468284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 10:34:13 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.517143 -1.517143 2.356859 3 3 Ag 0 -1.517143 1.517143 2.356859 4 4 Ag 0 1.517143 -1.517143 2.356859 5 5 Ag 0 1.517143 1.517143 2.356859 6 6 Ag 0 -3.136825 -3.136825 4.491701 7 7 Ag 0 -3.136825 0.000000 4.491701 8 8 Ag 0 -3.136825 3.136825 4.491701 9 9 Ag 0 0.000000 -3.136825 4.491701 10 10 Ag 0 0.000000 0.000000 4.491701 11 11 Ag 0 0.000000 3.136825 4.491701 12 12 Ag 0 3.136825 -3.136825 4.491701 13 13 Ag 0 3.136825 0.000000 4.491701 14 14 Ag 0 3.136825 3.136825 4.491701 15 15 Ag 0 -4.645500 -4.645500 6.636811 16 16 Ag 0 -1.517143 -4.645500 6.636811 17 17 Ag 0 1.517143 -4.645500 6.636811 18 18 Ag 0 4.645500 -4.645500 6.636811 19 19 Ag 0 -4.645500 -1.517143 6.636811 20 20 Ag 0 -1.517143 -1.517143 6.636811 21 21 Ag 0 1.517143 -1.517143 6.636811 22 22 Ag 0 4.645500 -1.517143 6.636811 23 23 Ag 0 -4.645500 1.517143 6.636811 24 24 Ag 0 -1.517143 1.517143 6.636811 25 25 Ag 0 1.517143 1.517143 6.636811 26 26 Ag 0 4.645500 1.517143 6.636811 27 27 Ag 0 -4.645500 4.645500 6.636811 28 28 Ag 0 -1.517143 4.645500 6.636811 29 29 Ag 0 1.517143 4.645500 6.636811 30 30 Ag 0 4.645500 4.645500 6.636811 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.517143 -1.517143 2.356859 3 47 10471001 -1.517143 1.517143 2.356859 4 47 10471001 1.517143 -1.517143 2.356859 5 47 10471001 1.517143 1.517143 2.356859 6 47 10471001 -3.136825 -3.136825 4.491701 7 47 10471001 -3.136825 0.000000 4.491701 8 47 10471001 -3.136825 3.136825 4.491701 9 47 10471001 0.000000 -3.136825 4.491701 10 47 10471001 0.000000 0.000000 4.491701 11 47 10471001 0.000000 3.136825 4.491701 12 47 10471001 3.136825 -3.136825 4.491701 13 47 10471001 3.136825 0.000000 4.491701 14 47 10471001 3.136825 3.136825 4.491701 15 47 10471001 -4.645500 -4.645500 6.636811 16 47 10471001 -1.517143 -4.645500 6.636811 17 47 10471001 1.517143 -4.645500 6.636811 18 47 10471001 4.645500 -4.645500 6.636811 19 47 10471001 -4.645500 -1.517143 6.636811 20 47 10471001 -1.517143 -1.517143 6.636811 21 47 10471001 1.517143 -1.517143 6.636811 22 47 10471001 4.645500 -1.517143 6.636811 23 47 10471001 -4.645500 1.517143 6.636811 24 47 10471001 -1.517143 1.517143 6.636811 25 47 10471001 1.517143 1.517143 6.636811 26 47 10471001 4.645500 1.517143 6.636811 27 47 10471001 -4.645500 4.645500 6.636811 28 47 10471001 -1.517143 4.645500 6.636811 29 47 10471001 1.517143 4.645500 6.636811 30 47 10471001 4.645500 4.645500 6.636811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.187198 0.000000 3 Ag 3.187198 3.034286 0.000000 4 Ag 3.187198 3.034286 4.291128 0.000000 5 Ag 3.187198 4.291128 3.034286 3.034286 0.000000 6 Ag 6.313059 3.131180 5.370320 5.370320 6.919276 7 Ag 5.478599 3.079389 3.079389 5.340289 5.340289 8 Ag 6.313059 5.370320 3.131180 6.919276 5.370320 9 Ag 5.478599 3.079389 5.340289 3.079389 5.340289 10 Ag 4.491701 3.026713 3.026713 3.026713 3.026713 11 Ag 5.478599 5.340289 3.079389 5.340289 3.079389 12 Ag 6.313059 5.370320 6.919276 3.131180 5.370320 13 Ag 5.478599 5.340289 5.340289 3.079389 3.079389 14 Ag 6.313059 6.919276 5.370320 5.370320 3.131180 15 Ag 9.338554 6.155585 8.129131 8.129131 9.709496 16 Ag 8.241945 5.301378 7.503076 6.108313 8.093395 17 Ag 8.241945 6.108313 8.093395 5.301378 7.503076 18 Ag 9.338554 8.129131 9.709496 6.155585 8.129131 19 Ag 8.241945 5.301378 6.108313 7.503076 8.093395 20 Ag 6.975006 4.279952 5.246416 5.246416 6.060674 21 Ag 6.975006 5.246416 6.060674 4.279952 5.246416 22 Ag 8.241945 7.503076 8.093395 5.301378 6.108313 23 Ag 8.241945 6.108313 5.301378 8.093395 7.503076 24 Ag 6.975006 5.246416 4.279952 6.060674 5.246416 25 Ag 6.975006 6.060674 5.246416 5.246416 4.279952 26 Ag 8.241945 8.093395 7.503076 6.108313 5.301378 27 Ag 9.338554 8.129131 6.155585 9.709496 8.129131 28 Ag 8.241945 7.503076 5.301378 8.093395 6.108313 29 Ag 8.241945 8.093395 6.108313 7.503076 5.301378 30 Ag 9.338554 9.709496 8.129131 8.129131 6.155585 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.136825 0.000000 8 Ag 6.273650 3.136825 0.000000 9 Ag 3.136825 4.436140 7.014154 0.000000 10 Ag 4.436140 3.136825 4.436140 3.136825 0.000000 11 Ag 7.014154 4.436140 3.136825 6.273650 3.136825 12 Ag 6.273650 7.014154 8.872281 3.136825 4.436140 13 Ag 7.014154 6.273650 7.014154 4.436140 3.136825 14 Ag 8.872281 7.014154 6.273650 7.014154 4.436140 15 Ag 3.025508 5.334629 8.212319 5.334629 6.911066 16 Ag 3.082364 5.367079 8.233435 3.029739 5.337030 17 Ag 5.342005 6.916761 9.318020 3.029739 5.337030 18 Ag 8.212319 9.313793 11.212968 5.334629 6.911066 19 Ag 3.082364 3.029739 5.342005 5.367079 5.337030 20 Ag 3.138191 3.086518 5.374410 3.086518 3.033965 21 Ag 5.374410 5.344402 6.922451 3.086518 3.033965 22 Ag 8.233435 8.213878 9.318020 5.367079 5.337030 23 Ag 5.342005 3.029739 3.082364 6.916761 5.337030 24 Ag 5.374410 3.086518 3.138191 5.344402 3.033965 25 Ag 6.922451 5.344402 5.374410 5.344402 3.033965 26 Ag 9.318020 8.213878 8.233435 6.916761 5.337030 27 Ag 8.212319 5.334629 3.025508 9.313793 6.911066 28 Ag 8.233435 5.367079 3.082364 8.213878 5.337030 29 Ag 9.318020 6.916761 5.342005 8.213878 5.337030 30 Ag 11.212968 9.313793 8.212319 9.313793 6.911066 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.014154 0.000000 13 Ag 4.436140 3.136825 0.000000 14 Ag 3.136825 6.273650 3.136825 0.000000 15 Ag 9.313793 8.212319 9.313793 11.212968 0.000000 16 Ag 8.213878 5.342005 6.916761 9.318020 3.128357 17 Ag 8.213878 3.082364 5.367079 8.233435 6.162642 18 Ag 9.313793 3.025508 5.334629 8.212319 9.290999 19 Ag 6.916761 8.233435 8.213878 9.318020 3.128357 20 Ag 5.344402 5.374410 5.344402 6.922451 4.424165 21 Ag 5.344402 3.138191 3.086518 5.374410 6.911207 22 Ag 6.916761 3.082364 3.029739 5.342005 9.803534 23 Ag 5.367079 9.318020 8.213878 8.233435 6.162642 24 Ag 3.086518 6.922451 5.344402 5.374410 6.911207 25 Ag 3.086518 5.374410 3.086518 3.138191 8.715292 26 Ag 5.367079 5.342005 3.029739 3.082364 11.149028 27 Ag 5.334629 11.212968 9.313793 8.212319 9.290999 28 Ag 3.029739 9.318020 6.916761 5.342005 9.803534 29 Ag 3.029739 8.233435 5.367079 3.082364 11.149028 30 Ag 5.334629 8.212319 5.334629 3.025508 13.139457 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.034286 0.000000 18 Ag 6.162642 3.128357 0.000000 19 Ag 4.424165 6.911207 9.803534 0.000000 20 Ag 3.128357 4.358154 6.911207 3.128357 0.000000 21 Ag 4.358154 3.128357 4.424165 6.162642 3.034286 22 Ag 6.911207 4.424165 3.128357 9.290999 6.162642 23 Ag 6.911207 8.715292 11.149028 3.034286 4.358154 24 Ag 6.162642 6.869138 8.715292 4.358154 3.034286 25 Ag 6.869138 6.162642 6.911207 6.869138 4.291128 26 Ag 8.715292 6.911207 6.162642 9.773922 6.869138 27 Ag 9.803534 11.149028 13.139457 6.162642 6.911207 28 Ag 9.290999 9.773922 11.149028 6.911207 6.162642 29 Ag 9.773922 9.290999 9.803534 8.715292 6.869138 30 Ag 11.149028 9.803534 9.290999 11.149028 8.715292 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.128357 0.000000 23 Ag 6.869138 9.773922 0.000000 24 Ag 4.291128 6.869138 3.128357 0.000000 25 Ag 3.034286 4.358154 6.162642 3.034286 0.000000 26 Ag 4.358154 3.034286 9.290999 6.162642 3.128357 27 Ag 8.715292 11.149028 3.128357 4.424165 6.911207 28 Ag 6.869138 8.715292 4.424165 3.128357 4.358154 29 Ag 6.162642 6.911207 6.911207 4.358154 3.128357 30 Ag 6.911207 6.162642 9.803534 6.911207 4.424165 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.803534 0.000000 28 Ag 6.911207 3.128357 0.000000 29 Ag 4.424165 6.162642 3.034286 0.000000 30 Ag 3.128357 9.290999 6.162642 3.128357 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.201391 2 47 10471001 1.517143 1.517143 2.844531 3 47 10471001 -1.517143 1.517143 2.844531 4 47 10471001 1.517143 -1.517143 2.844531 5 47 10471001 -1.517143 -1.517143 2.844531 6 47 10471001 3.136825 3.136825 0.709690 7 47 10471001 0.000000 3.136825 0.709690 8 47 10471001 -3.136825 3.136825 0.709690 9 47 10471001 3.136825 0.000000 0.709690 10 47 10471001 0.000000 0.000000 0.709690 11 47 10471001 -3.136825 0.000000 0.709690 12 47 10471001 3.136825 -3.136825 0.709690 13 47 10471001 0.000000 -3.136825 0.709690 14 47 10471001 -3.136825 -3.136825 0.709690 15 47 10471001 4.645500 4.645500 -1.435421 16 47 10471001 4.645500 1.517143 -1.435421 17 47 10471001 4.645500 -1.517143 -1.435421 18 47 10471001 4.645500 -4.645500 -1.435421 19 47 10471001 1.517143 4.645500 -1.435421 20 47 10471001 1.517143 1.517143 -1.435421 21 47 10471001 1.517143 -1.517143 -1.435421 22 47 10471001 1.517143 -4.645500 -1.435421 23 47 10471001 -1.517143 4.645500 -1.435421 24 47 10471001 -1.517143 1.517143 -1.435421 25 47 10471001 -1.517143 -1.517143 -1.435421 26 47 10471001 -1.517143 -4.645500 -1.435421 27 47 10471001 -4.645500 4.645500 -1.435421 28 47 10471001 -4.645500 1.517143 -1.435421 29 47 10471001 -4.645500 -1.517143 -1.435421 30 47 10471001 -4.645500 -4.645500 -1.435421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132708 0.0132708 0.0091155 Leave Link 202 at Mon Jul 28 10:34:30 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15890.9386986418 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 10:34:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 10:36:10 2008, MaxMem= 1009254400 cpu: 154.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 10:36:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (?A) (B2) (B2) (B2) (B2) (?B) (B1) (?A) (B2) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (A1) (?D) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?H) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?J) (?F) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?J) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?J) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?J) (?J) (?F) (?J) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?F) (?K) (?K) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29569.6587132554 Leave Link 401 at Mon Jul 28 10:37:26 2008, MaxMem= 1009254400 cpu: 106.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28188865548 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28188865548 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.37D-04 MaxDP=9.20D-02 OVMax= 1.57D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 9.94D-01 E= -4347.28193100259 Delta-E= -0.000042347107 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28193100259 IErMin= 2 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 1.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01 0.984D+00 Coeff: 0.163D-01 0.984D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=9.13D-03 DE=-4.23D-05 OVMax= 1.15D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 3.38D-05 CP: 9.94D-01 1.04D+00 E= -4347.28193263502 Delta-E= -0.000001632430 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28193263502 IErMin= 2 ErrMin= 7.30D-05 ErrMax= 8.10D-05 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.473D+00 0.538D+00 Coeff: -0.109D-01 0.473D+00 0.538D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.14D-03 DE=-1.63D-06 OVMax= 5.99D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 9.94D-01 1.04D+00 8.15D-01 E= -4347.28193660470 Delta-E= -0.000003969682 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28193660470 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.166D-01 0.150D+00 0.836D+00 Coeff: -0.230D-02 0.166D-01 0.150D+00 0.836D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=1.08D-03 DE=-3.97D-06 OVMax= 2.87D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 9.94D-01 1.05D+00 9.23D-01 9.81D-01 E= -4347.28193700594 Delta-E= -0.000000401240 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28193700594 IErMin= 5 ErrMin= 9.00D-06 ErrMax= 9.00D-06 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.102D+00-0.993D-01 0.791D-01 0.112D+01 Coeff: 0.162D-02-0.102D+00-0.993D-01 0.791D-01 0.112D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=2.98D-04 DE=-4.01D-07 OVMax= 2.76D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 9.94D-01 1.05D+00 9.63D-01 1.12D+00 1.66D+00 E= -4347.28193713695 Delta-E= -0.000000131015 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28193713695 IErMin= 6 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.252D-01 0.524D-02-0.120D+00-0.260D+00 0.135D+01 Coeff: -0.136D-03 0.252D-01 0.524D-02-0.120D+00-0.260D+00 0.135D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.47D-04 DE=-1.31D-07 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 9.94D-01 1.05D+00 9.53D-01 1.11D+00 2.12D+00 CP: 1.59D+00 E= -4347.28193715900 Delta-E= -0.000000022043 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28193715900 IErMin= 7 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03 0.377D-01 0.298D-01-0.665D-01-0.373D+00 0.458D+00 Coeff-Com: 0.914D+00 Coeff: -0.479D-03 0.377D-01 0.298D-01-0.665D-01-0.373D+00 0.458D+00 Coeff: 0.914D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=1.04D-04 DE=-2.20D-08 OVMax= 8.04D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 9.94D-01 1.05D+00 9.50D-01 1.11D+00 2.28D+00 CP: 1.95D+00 1.24D+00 E= -4347.28193716882 Delta-E= -0.000000009826 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28193716882 IErMin= 8 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04 0.381D-02 0.657D-02 0.894D-02-0.455D-01-0.154D+00 Coeff-Com: 0.247D+00 0.934D+00 Coeff: -0.809D-04 0.381D-02 0.657D-02 0.894D-02-0.455D-01-0.154D+00 Coeff: 0.247D+00 0.934D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.22D-05 DE=-9.83D-09 OVMax= 3.55D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 9.94D-01 1.05D+00 9.50D-01 1.11D+00 2.33D+00 CP: 2.01D+00 1.55D+00 1.14D+00 E= -4347.28193716892 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28193716892 IErMin= 9 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.129D-01-0.866D-02 0.304D-01 0.125D+00-0.236D+00 Coeff-Com: -0.244D+00 0.395D+00 0.951D+00 Coeff: 0.146D-03-0.129D-01-0.866D-02 0.304D-01 0.125D+00-0.236D+00 Coeff: -0.244D+00 0.395D+00 0.951D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.20D-05 DE=-9.82D-11 OVMax= 2.76D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 6.73D-08 CP: 9.94D-01 1.05D+00 9.50D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.67D+00 1.49D+00 1.28D+00 E= -4347.28193718184 Delta-E= -0.000000012918 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28193718184 IErMin=10 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-05-0.106D-03-0.535D-03-0.249D-02 0.212D-03 0.338D-01 Coeff-Com: -0.316D-01-0.145D+00-0.220D-01 0.117D+01 Coeff: 0.929D-05-0.106D-03-0.535D-03-0.249D-02 0.212D-03 0.338D-01 Coeff: -0.316D-01-0.145D+00-0.220D-01 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=1.79D-05 DE=-1.29D-08 OVMax= 1.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.67D+00 1.57D+00 1.61D+00 1.43D+00 E= -4347.28193718403 Delta-E= -0.000000002186 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28193718403 IErMin=11 ErrMin= 8.37D-08 ErrMax= 8.37D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.302D-02 0.207D-02-0.803D-02-0.284D-01 0.584D-01 Coeff-Com: 0.536D-01-0.112D+00-0.227D+00 0.175D+00 0.108D+01 Coeff: -0.322D-04 0.302D-02 0.207D-02-0.803D-02-0.284D-01 0.584D-01 Coeff: 0.536D-01-0.112D+00-0.227D+00 0.175D+00 0.108D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=5.22D-06 DE=-2.19D-09 OVMax= 6.24D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.67D+00 1.61D+00 1.74D+00 1.75D+00 CP: 1.67D+00 E= -4347.28193718593 Delta-E= -0.000000001906 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28193718593 IErMin=12 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 4.56D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.353D-03-0.753D-04 0.141D-02 0.422D-02-0.183D-01 Coeff-Com: 0.143D-02 0.546D-01 0.269D-01-0.341D+00-0.683D-01 0.134D+01 Coeff: 0.159D-05-0.353D-03-0.753D-04 0.141D-02 0.422D-02-0.183D-01 Coeff: 0.143D-02 0.546D-01 0.269D-01-0.341D+00-0.683D-01 0.134D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=3.16D-06 DE=-1.91D-09 OVMax= 4.28D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 8.51D-09 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.68D+00 1.63D+00 1.80D+00 1.90D+00 CP: 2.23D+00 1.75D+00 E= -4347.28193717066 Delta-E= 0.000000015269 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28193718593 IErMin=13 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 4.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-05-0.612D-03-0.403D-03 0.162D-02 0.580D-02-0.119D-01 Coeff-Com: -0.123D-01 0.303D-01 0.411D-01-0.469D-01-0.228D+00 0.938D-01 Coeff-Com: 0.113D+01 Coeff: 0.642D-05-0.612D-03-0.403D-03 0.162D-02 0.580D-02-0.119D-01 Coeff: -0.123D-01 0.303D-01 0.411D-01-0.469D-01-0.228D+00 0.938D-01 Coeff: 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.69D-06 DE= 1.53D-08 OVMax= 2.28D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.68D+00 1.65D+00 1.81D+00 1.94D+00 CP: 2.45D+00 2.18D+00 1.57D+00 E= -4347.28193718619 Delta-E= -0.000000015523 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28193718619 IErMin=14 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 1.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-06 0.202D-04-0.181D-04-0.243D-03-0.471D-03 0.361D-02 Coeff-Com: -0.169D-02-0.953D-02-0.948D-02 0.100D+00-0.373D-02-0.366D+00 Coeff-Com: 0.104D-01 0.128D+01 Coeff: 0.558D-06 0.202D-04-0.181D-04-0.243D-03-0.471D-03 0.361D-02 Coeff: -0.169D-02-0.953D-02-0.948D-02 0.100D+00-0.373D-02-0.366D+00 Coeff: 0.104D-01 0.128D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.51D-06 DE=-1.55D-08 OVMax= 1.84D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 2.89D-09 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.68D+00 1.66D+00 1.82D+00 1.96D+00 CP: 2.54D+00 2.43D+00 2.11D+00 1.95D+00 E= -4347.28193724969 Delta-E= -0.000000063508 Rises=F Damp=F DIIS: error= 9.29D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28193724969 IErMin=15 ErrMin= 9.29D-09 ErrMax= 9.29D-09 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 5.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-05 0.327D-03 0.224D-03-0.830D-03-0.303D-02 0.577D-02 Coeff-Com: 0.692D-02-0.138D-01-0.265D-01 0.243D-01 0.116D+00-0.162D-01 Coeff-Com: -0.628D+00 0.444D-01 0.149D+01 Coeff: -0.356D-05 0.327D-03 0.224D-03-0.830D-03-0.303D-02 0.577D-02 Coeff: 0.692D-02-0.138D-01-0.265D-01 0.243D-01 0.116D+00-0.162D-01 Coeff: -0.628D+00 0.444D-01 0.149D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.50D-06 DE=-6.35D-08 OVMax= 1.75D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.21D-09 CP: 9.94D-01 1.05D+00 9.51D-01 1.11D+00 2.34D+00 CP: 2.05D+00 1.68D+00 1.66D+00 1.82D+00 1.98D+00 CP: 2.60D+00 2.61D+00 2.58D+00 3.00D+00 1.84D+00 E= -4347.28193727063 Delta-E= -0.000000020933 Rises=F Damp=F DIIS: error= 4.95D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28193727063 IErMin=16 ErrMin= 4.95D-09 ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 2.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.87D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.363D-05 0.524D-05 0.836D-04 0.759D-04-0.956D-03 0.312D-03 Coeff-Com: 0.351D-02 0.119D-02-0.295D-01 0.169D-02 0.112D+00-0.247D-01 Coeff-Com: -0.315D+00-0.134D+00 0.139D+01 Coeff: -0.363D-05 0.524D-05 0.836D-04 0.759D-04-0.956D-03 0.312D-03 Coeff: 0.351D-02 0.119D-02-0.295D-01 0.169D-02 0.112D+00-0.247D-01 Coeff: -0.315D+00-0.134D+00 0.139D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=5.86D-07 DE=-2.09D-08 OVMax= 9.52D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28193727 A.U. after 16 cycles Convg = 0.5735D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.634998302492D+03 PE=-4.121042134456D+04 EE= 1.933720240616D+04 Leave Link 502 at Mon Jul 28 11:56:06 2008, MaxMem= 1009254400 cpu: 9367.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 11:58:21 2008, MaxMem= 1009254400 cpu: 246.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 11:58:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 12:19:03 2008, MaxMem= 1009254400 cpu: 2428.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.30215846D-12-5.68434189D-12-4.52848894D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004349834 2 47 -0.003909481 -0.007684792 -0.003554076 3 47 -0.003909481 0.007684792 -0.003554076 4 47 0.003909481 -0.007684792 -0.003554076 5 47 0.003909481 0.007684792 -0.003554076 6 47 0.000913129 0.000476912 -0.002107145 7 47 -0.000661462 0.000000000 0.000851523 8 47 0.000913129 -0.000476912 -0.002107145 9 47 0.000000000 -0.001664809 0.000730632 10 47 0.000000000 0.000000000 0.006927323 11 47 0.000000000 0.001664809 0.000730632 12 47 -0.000913129 0.000476912 -0.002107145 13 47 0.000661462 0.000000000 0.000851523 14 47 -0.000913129 -0.000476912 -0.002107145 15 47 0.001787697 -0.000460807 -0.000398549 16 47 0.002426532 -0.003168053 -0.000859695 17 47 -0.002426532 -0.003168053 -0.000859695 18 47 -0.001787697 -0.000460807 -0.000398549 19 47 0.001877974 -0.000180559 0.000385490 20 47 0.003875671 -0.001090088 0.002923609 21 47 -0.003875671 -0.001090088 0.002923609 22 47 -0.001877974 -0.000180559 0.000385490 23 47 0.001877974 0.000180559 0.000385490 24 47 0.003875671 0.001090088 0.002923609 25 47 -0.003875671 0.001090088 0.002923609 26 47 -0.001877974 0.000180559 0.000385490 27 47 0.001787697 0.000460807 -0.000398549 28 47 0.002426532 0.003168053 -0.000859695 29 47 -0.002426532 0.003168053 -0.000859695 30 47 -0.001787697 0.000460807 -0.000398549 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684792 RMS 0.002667745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004350( 61) 2 Ag -0.003909( 2) -0.007685( 32) -0.003554( 62) 3 Ag -0.003909( 3) 0.007685( 33) -0.003554( 63) 4 Ag 0.003909( 4) -0.007685( 34) -0.003554( 64) 5 Ag 0.003909( 5) 0.007685( 35) -0.003554( 65) 6 Ag 0.000913( 6) 0.000477( 36) -0.002107( 66) 7 Ag -0.000661( 7) 0.000000( 37) 0.000852( 67) 8 Ag 0.000913( 8) -0.000477( 38) -0.002107( 68) 9 Ag 0.000000( 9) -0.001665( 39) 0.000731( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006927( 70) 11 Ag 0.000000( 11) 0.001665( 41) 0.000731( 71) 12 Ag -0.000913( 12) 0.000477( 42) -0.002107( 72) 13 Ag 0.000661( 13) 0.000000( 43) 0.000852( 73) 14 Ag -0.000913( 14) -0.000477( 44) -0.002107( 74) 15 Ag 0.001788( 15) -0.000461( 45) -0.000399( 75) 16 Ag 0.002427( 16) -0.003168( 46) -0.000860( 76) 17 Ag -0.002427( 17) -0.003168( 47) -0.000860( 77) 18 Ag -0.001788( 18) -0.000461( 48) -0.000399( 78) 19 Ag 0.001878( 19) -0.000181( 49) 0.000385( 79) 20 Ag 0.003876( 20) -0.001090( 50) 0.002924( 80) 21 Ag -0.003876( 21) -0.001090( 51) 0.002924( 81) 22 Ag -0.001878( 22) -0.000181( 52) 0.000385( 82) 23 Ag 0.001878( 23) 0.000181( 53) 0.000385( 83) 24 Ag 0.003876( 24) 0.001090( 54) 0.002924( 84) 25 Ag -0.003876( 25) 0.001090( 55) 0.002924( 85) 26 Ag -0.001878( 26) 0.000181( 56) 0.000385( 86) 27 Ag 0.001788( 27) 0.000461( 57) -0.000399( 87) 28 Ag 0.002427( 28) 0.003168( 58) -0.000860( 88) 29 Ag -0.002427( 29) 0.003168( 59) -0.000860( 89) 30 Ag -0.001788( 30) 0.000461( 60) -0.000399( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007684792 RMS 0.002667745 Leave Link 716 at Mon Jul 28 12:19:14 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 19 20 21 Trust test= 1.81D+00 RLast= 4.79D-02 DXMaxT set to 1.50D-01 The second derivative matrix: a x b y d a 7.57745 x -0.39084 2.20250 b -3.35196 0.01302 3.00125 y -0.83342 -2.24756 -0.78867 4.33854 d -0.16302 0.45101 -0.82744 0.38316 1.90349 c 0.32596 1.08913 0.77858 -2.57907 -0.18934 c c 1.62694 Eigenvalues --- -0.01313 0.21306 0.90440 2.77742 7.38165 Eigenvalues --- 9.38677 RFO step: Lambda=-1.34877986D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.86698 0.02625 0.00859 0.00010 0.00869 2.87568 x 4.45382 -0.01422 0.01085 -0.03384 -0.02300 4.43082 b 5.92774 -0.00091 0.00334 0.01311 0.01646 5.94420 y 8.48808 0.00166 0.05390 -0.08560 -0.03170 8.45639 d 8.77872 -0.00015 -0.00313 0.01927 0.01613 8.79486 c 12.54176 0.00820 0.07793 -0.11612 -0.03819 12.50357 Item Value Threshold Converged? Maximum Force 0.026251 0.000450 NO RMS Force 0.012663 0.000300 NO Maximum Displacement 0.038188 0.001800 NO RMS Displacement 0.024490 0.001200 NO Predicted change in Energy=-6.114981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 12:19:30 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.521743 -1.521743 2.344690 3 3 Ag 0 -1.521743 1.521743 2.344690 4 4 Ag 0 1.521743 -1.521743 2.344690 5 5 Ag 0 1.521743 1.521743 2.344690 6 6 Ag 0 -3.145533 -3.145533 4.474928 7 7 Ag 0 -3.145533 0.000000 4.474928 8 8 Ag 0 -3.145533 3.145533 4.474928 9 9 Ag 0 0.000000 -3.145533 4.474928 10 10 Ag 0 0.000000 0.000000 4.474928 11 11 Ag 0 0.000000 3.145533 4.474928 12 12 Ag 0 3.145533 -3.145533 4.474928 13 13 Ag 0 3.145533 0.000000 4.474928 14 14 Ag 0 3.145533 3.145533 4.474928 15 15 Ag 0 -4.654038 -4.654038 6.616603 16 16 Ag 0 -1.521743 -4.654038 6.616603 17 17 Ag 0 1.521743 -4.654038 6.616603 18 18 Ag 0 4.654038 -4.654038 6.616603 19 19 Ag 0 -4.654038 -1.521743 6.616603 20 20 Ag 0 -1.521743 -1.521743 6.616603 21 21 Ag 0 1.521743 -1.521743 6.616603 22 22 Ag 0 4.654038 -1.521743 6.616603 23 23 Ag 0 -4.654038 1.521743 6.616603 24 24 Ag 0 -1.521743 1.521743 6.616603 25 25 Ag 0 1.521743 1.521743 6.616603 26 26 Ag 0 4.654038 1.521743 6.616603 27 27 Ag 0 -4.654038 4.654038 6.616603 28 28 Ag 0 -1.521743 4.654038 6.616603 29 29 Ag 0 1.521743 4.654038 6.616603 30 30 Ag 0 4.654038 4.654038 6.616603 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.521743 -1.521743 2.344690 3 47 10471001 -1.521743 1.521743 2.344690 4 47 10471001 1.521743 -1.521743 2.344690 5 47 10471001 1.521743 1.521743 2.344690 6 47 10471001 -3.145533 -3.145533 4.474928 7 47 10471001 -3.145533 0.000000 4.474928 8 47 10471001 -3.145533 3.145533 4.474928 9 47 10471001 0.000000 -3.145533 4.474928 10 47 10471001 0.000000 0.000000 4.474928 11 47 10471001 0.000000 3.145533 4.474928 12 47 10471001 3.145533 -3.145533 4.474928 13 47 10471001 3.145533 0.000000 4.474928 14 47 10471001 3.145533 3.145533 4.474928 15 47 10471001 -4.654038 -4.654038 6.616603 16 47 10471001 -1.521743 -4.654038 6.616603 17 47 10471001 1.521743 -4.654038 6.616603 18 47 10471001 4.654038 -4.654038 6.616603 19 47 10471001 -4.654038 -1.521743 6.616603 20 47 10471001 -1.521743 -1.521743 6.616603 21 47 10471001 1.521743 -1.521743 6.616603 22 47 10471001 4.654038 -1.521743 6.616603 23 47 10471001 -4.654038 1.521743 6.616603 24 47 10471001 -1.521743 1.521743 6.616603 25 47 10471001 1.521743 1.521743 6.616603 26 47 10471001 4.654038 1.521743 6.616603 27 47 10471001 -4.654038 4.654038 6.616603 28 47 10471001 -1.521743 4.654038 6.616603 29 47 10471001 1.521743 4.654038 6.616603 30 47 10471001 4.654038 4.654038 6.616603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.182605 0.000000 3 Ag 3.182605 3.043486 0.000000 4 Ag 3.182605 3.043486 4.304138 0.000000 5 Ag 3.182605 4.304138 3.043486 3.043486 0.000000 6 Ag 6.309813 3.132300 5.381271 5.381271 6.935766 7 Ag 5.469859 3.080635 3.080635 5.351363 5.351363 8 Ag 6.309813 5.381271 3.132300 6.935766 5.381271 9 Ag 5.469859 3.080635 5.351363 3.080635 5.351363 10 Ag 4.474928 3.028088 3.028088 3.028088 3.028088 11 Ag 5.469859 5.351363 3.080635 5.351363 3.080635 12 Ag 6.309813 5.381271 6.935766 3.132300 5.381271 13 Ag 5.469859 5.351363 5.351363 3.080635 3.080635 14 Ag 6.309813 6.935766 5.381271 5.381271 3.132300 15 Ag 9.332715 6.154005 8.136386 8.136386 9.722642 16 Ag 8.231355 5.297217 7.509294 6.109281 8.102611 17 Ag 8.231355 6.109281 8.102611 5.297217 7.509294 18 Ag 9.332715 8.136386 9.722642 6.154005 8.136386 19 Ag 8.231355 5.297217 6.109281 7.509294 8.102611 20 Ag 6.957790 4.271913 5.245193 5.245193 6.064227 21 Ag 6.957790 5.245193 6.064227 4.271913 5.245193 22 Ag 8.231355 7.509294 8.102611 5.297217 6.109281 23 Ag 8.231355 6.109281 5.297217 8.102611 7.509294 24 Ag 6.957790 5.245193 4.271913 6.064227 5.245193 25 Ag 6.957790 6.064227 5.245193 5.245193 4.271913 26 Ag 8.231355 8.102611 7.509294 6.109281 5.297217 27 Ag 9.332715 8.136386 6.154005 9.722642 8.136386 28 Ag 8.231355 7.509294 5.297217 8.102611 6.109281 29 Ag 8.231355 8.102611 6.109281 7.509294 5.297217 30 Ag 9.332715 9.722642 8.136386 8.136386 6.154005 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.145533 0.000000 8 Ag 6.291067 3.145533 0.000000 9 Ag 3.145533 4.448456 7.033626 0.000000 10 Ag 4.448456 3.145533 4.448456 3.145533 0.000000 11 Ag 7.033626 4.448456 3.145533 6.291067 3.145533 12 Ag 6.291067 7.033626 8.896912 3.145533 4.448456 13 Ag 7.033626 6.291067 7.033626 4.448456 3.145533 14 Ag 8.896912 7.033626 6.291067 7.033626 4.448456 15 Ag 3.022903 5.340639 8.227737 5.340639 6.921481 16 Ag 3.082053 5.374340 8.249653 3.029531 5.344393 17 Ag 5.352179 6.930390 9.338284 3.029531 5.344393 18 Ag 8.227737 9.331674 11.236253 5.340639 6.921481 19 Ag 3.082053 3.029531 5.352179 5.374340 5.344393 20 Ag 3.140090 3.088554 5.385809 3.088554 3.036145 21 Ag 5.385809 5.355926 6.939287 3.088554 3.036145 22 Ag 8.249653 8.230175 9.338284 5.374340 5.344393 23 Ag 5.352179 3.029531 3.082053 6.930390 5.344393 24 Ag 5.385809 3.088554 3.140090 5.355926 3.036145 25 Ag 6.939287 5.355926 5.385809 5.355926 3.036145 26 Ag 9.338284 8.230175 8.249653 6.930390 5.344393 27 Ag 8.227737 5.340639 3.022903 9.331674 6.921481 28 Ag 8.249653 5.374340 3.082053 8.230175 5.344393 29 Ag 9.338284 6.930390 5.352179 8.230175 5.344393 30 Ag 11.236253 9.331674 8.227737 9.331674 6.921481 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.033626 0.000000 13 Ag 4.448456 3.145533 0.000000 14 Ag 3.145533 6.291067 3.145533 0.000000 15 Ag 9.331674 8.227737 9.331674 11.236253 0.000000 16 Ag 8.230175 5.352179 6.930390 9.338284 3.132295 17 Ag 8.230175 3.082053 5.374340 8.249653 6.175780 18 Ag 9.331674 3.022903 5.340639 8.227737 9.308075 19 Ag 6.930390 8.249653 8.230175 9.338284 3.132295 20 Ag 5.355926 5.385809 5.355926 6.939287 4.429734 21 Ag 5.355926 3.140090 3.088554 5.385809 6.924705 22 Ag 6.930390 3.082053 3.029531 5.352179 9.820974 23 Ag 5.374340 9.338284 8.230175 8.249653 6.175780 24 Ag 3.088554 6.939287 5.355926 5.385809 6.924705 25 Ag 3.088554 5.385809 3.088554 3.140090 8.733872 26 Ag 5.374340 5.352179 3.029531 3.082053 11.170520 27 Ag 5.340639 11.236253 9.331674 8.227737 9.308075 28 Ag 3.029531 9.338284 6.930390 5.352179 9.820974 29 Ag 3.029531 8.249653 5.374340 3.082053 11.170520 30 Ag 5.340639 8.227737 5.340639 3.022903 13.163606 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.043486 0.000000 18 Ag 6.175780 3.132295 0.000000 19 Ag 4.429734 6.924705 9.820974 0.000000 20 Ag 3.132295 4.367388 6.924705 3.132295 0.000000 21 Ag 4.367388 3.132295 4.429734 6.175780 3.043486 22 Ag 6.924705 4.429734 3.132295 9.308075 6.175780 23 Ag 6.924705 8.733872 11.170520 3.043486 4.367388 24 Ag 6.175780 6.884989 8.733872 4.367388 3.043486 25 Ag 6.884989 6.175780 6.924705 6.884989 4.304138 26 Ag 8.733872 6.924705 6.175780 9.793011 6.884989 27 Ag 9.820974 11.170520 13.163606 6.175780 6.924705 28 Ag 9.308075 9.793011 11.170520 6.924705 6.175780 29 Ag 9.793011 9.308075 9.820974 8.733872 6.884989 30 Ag 11.170520 9.820974 9.308075 11.170520 8.733872 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.132295 0.000000 23 Ag 6.884989 9.793011 0.000000 24 Ag 4.304138 6.884989 3.132295 0.000000 25 Ag 3.043486 4.367388 6.175780 3.043486 0.000000 26 Ag 4.367388 3.043486 9.308075 6.175780 3.132295 27 Ag 8.733872 11.170520 3.132295 4.429734 6.924705 28 Ag 6.884989 8.733872 4.429734 3.132295 4.367388 29 Ag 6.175780 6.924705 6.924705 4.367388 3.132295 30 Ag 6.924705 6.175780 9.820974 6.924705 4.429734 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.820974 0.000000 28 Ag 6.924705 3.132295 0.000000 29 Ag 4.429734 6.175780 3.043486 0.000000 30 Ag 3.132295 9.308075 6.175780 3.132295 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.183959 2 47 10471001 1.521743 1.521743 2.839269 3 47 10471001 -1.521743 1.521743 2.839269 4 47 10471001 1.521743 -1.521743 2.839269 5 47 10471001 -1.521743 -1.521743 2.839269 6 47 10471001 3.145533 3.145533 0.709031 7 47 10471001 0.000000 3.145533 0.709031 8 47 10471001 -3.145533 3.145533 0.709031 9 47 10471001 3.145533 0.000000 0.709031 10 47 10471001 0.000000 0.000000 0.709031 11 47 10471001 -3.145533 0.000000 0.709031 12 47 10471001 3.145533 -3.145533 0.709031 13 47 10471001 0.000000 -3.145533 0.709031 14 47 10471001 -3.145533 -3.145533 0.709031 15 47 10471001 4.654038 4.654038 -1.432644 16 47 10471001 4.654038 1.521743 -1.432644 17 47 10471001 4.654038 -1.521743 -1.432644 18 47 10471001 4.654038 -4.654038 -1.432644 19 47 10471001 1.521743 4.654038 -1.432644 20 47 10471001 1.521743 1.521743 -1.432644 21 47 10471001 1.521743 -1.521743 -1.432644 22 47 10471001 1.521743 -4.654038 -1.432644 23 47 10471001 -1.521743 4.654038 -1.432644 24 47 10471001 -1.521743 1.521743 -1.432644 25 47 10471001 -1.521743 -1.521743 -1.432644 26 47 10471001 -1.521743 -4.654038 -1.432644 27 47 10471001 -4.654038 4.654038 -1.432644 28 47 10471001 -4.654038 1.521743 -1.432644 29 47 10471001 -4.654038 -1.521743 -1.432644 30 47 10471001 -4.654038 -4.654038 -1.432644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132449 0.0132449 0.0090759 Leave Link 202 at Mon Jul 28 12:19:41 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15871.0860641697 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 12:19:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27171 LenP2D= 95470. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 12:21:19 2008, MaxMem= 1009254400 cpu: 148.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 12:21:30 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?A) (B2) (?B) (B2) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (A1) (?D) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?E) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?H) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?J) (?F) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?F) (?J) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?J) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?F) (?K) (?J) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?F) (?K) (?K) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29598.9025193768 Leave Link 401 at Mon Jul 28 12:22:35 2008, MaxMem= 1009254400 cpu: 104.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28201346341 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28201346341 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 8.13D-05 BMatP= 8.13D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.90D-04 MaxDP=7.83D-02 OVMax= 1.61D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 9.95D-01 E= -4347.28206042360 Delta-E= -0.000046960195 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28206042360 IErMin= 2 ErrMin= 8.58D-05 ErrMax= 8.58D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 8.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.100D+01 Coeff: -0.406D-02 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=1.04D-02 DE=-4.70D-05 OVMax= 1.27D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.95D-01 1.02D+00 E= -4347.28206342505 Delta-E= -0.000003001453 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28206342505 IErMin= 3 ErrMin= 4.61D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.444D+00 0.571D+00 Coeff: -0.149D-01 0.444D+00 0.571D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.71D-06 MaxDP=1.07D-03 DE=-3.00D-06 OVMax= 4.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 9.95D-01 1.03D+00 9.32D-01 E= -4347.28206524517 Delta-E= -0.000001820114 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28206524517 IErMin= 4 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02-0.565D-01 0.145D+00 0.913D+00 Coeff: -0.192D-02-0.565D-01 0.145D+00 0.913D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=4.17D-04 DE=-1.82D-06 OVMax= 3.91D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.95D-01 1.03D+00 1.00D+00 1.01D+00 E= -4347.28206570533 Delta-E= -0.000000460164 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28206570533 IErMin= 5 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.109D+00-0.111D+00 0.194D+00 0.102D+01 Coeff: 0.236D-02-0.109D+00-0.111D+00 0.194D+00 0.102D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.22D-04 DE=-4.60D-07 OVMax= 2.44D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.95D-01 1.03D+00 1.01D+00 1.18D+00 1.46D+00 E= -4347.28206584328 Delta-E= -0.000000137949 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28206584328 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03 0.140D-01-0.152D-01-0.120D+00-0.476D-01 0.117D+01 Coeff: 0.162D-03 0.140D-01-0.152D-01-0.120D+00-0.476D-01 0.117D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.91D-04 DE=-1.38D-07 OVMax= 1.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 9.95D-01 1.03D+00 9.89D-01 1.19D+00 1.77D+00 CP: 1.39D+00 E= -4347.28206586457 Delta-E= -0.000000021286 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28206586457 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-03 0.336D-01 0.232D-01-0.801D-01-0.257D+00 0.278D+00 Coeff-Com: 0.100D+01 Coeff: -0.635D-03 0.336D-01 0.232D-01-0.801D-01-0.257D+00 0.278D+00 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=1.03D-04 DE=-2.13D-08 OVMax= 6.53D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 9.95D-01 1.03D+00 9.82D-01 1.19D+00 1.88D+00 CP: 1.66D+00 1.60D+00 E= -4347.28206586947 Delta-E= -0.000000004904 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28206586947 IErMin= 8 ErrMin= 5.85D-07 ErrMax= 5.85D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 6.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-04-0.917D-02-0.195D-02 0.410D-01 0.483D-01-0.273D+00 Coeff-Com: -0.141D+00 0.134D+01 Coeff: 0.778D-04-0.917D-02-0.195D-02 0.410D-01 0.483D-01-0.273D+00 Coeff: -0.141D+00 0.134D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=3.39D-05 DE=-4.90D-09 OVMax= 4.27D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.95D-01 1.03D+00 9.83D-01 1.19D+00 1.91D+00 CP: 1.69D+00 2.12D+00 1.65D+00 E= -4347.28206587748 Delta-E= -0.000000008011 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28206587748 IErMin= 9 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.112D-01-0.620D-02 0.339D-01 0.787D-01-0.160D+00 Coeff-Com: -0.304D+00 0.546D+00 0.823D+00 Coeff: 0.174D-03-0.112D-01-0.620D-02 0.339D-01 0.787D-01-0.160D+00 Coeff: -0.304D+00 0.546D+00 0.823D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.19D-05 DE=-8.01D-09 OVMax= 2.11D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 8.91D-08 CP: 9.95D-01 1.03D+00 9.85D-01 1.18D+00 1.92D+00 CP: 1.72D+00 2.29D+00 2.00D+00 1.34D+00 E= -4347.28206588905 Delta-E= -0.000000011569 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28206588905 IErMin=10 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04 0.511D-05-0.857D-03-0.488D-02 0.359D-02 0.533D-01 Coeff-Com: -0.339D-01-0.311D+00 0.182D+00 0.111D+01 Coeff: 0.238D-04 0.511D-05-0.857D-03-0.488D-02 0.359D-02 0.533D-01 Coeff: -0.339D-01-0.311D+00 0.182D+00 0.111D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.88D-05 DE=-1.16D-08 OVMax= 2.32D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 9.95D-01 1.03D+00 9.86D-01 1.18D+00 1.92D+00 CP: 1.71D+00 2.39D+00 2.23D+00 1.95D+00 1.56D+00 E= -4347.28206588910 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28206588910 IErMin=11 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-04 0.452D-02 0.223D-02-0.139D-01-0.312D-01 0.635D-01 Coeff-Com: 0.127D+00-0.253D+00-0.371D+00 0.198D+00 0.127D+01 Coeff: -0.686D-04 0.452D-02 0.223D-02-0.139D-01-0.312D-01 0.635D-01 Coeff: 0.127D+00-0.253D+00-0.371D+00 0.198D+00 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.32D-05 DE=-5.46D-11 OVMax= 2.14D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 9.95D-01 1.03D+00 9.87D-01 1.18D+00 1.92D+00 CP: 1.70D+00 2.47D+00 2.38D+00 2.43D+00 2.35D+00 CP: 1.78D+00 E= -4347.28206588953 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28206588953 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 7.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-05-0.384D-03 0.330D-04 0.326D-02 0.114D-02-0.270D-01 Coeff-Com: 0.259D-02 0.143D+00-0.912D-01-0.382D+00-0.730D-01 0.142D+01 Coeff: -0.323D-05-0.384D-03 0.330D-04 0.326D-02 0.114D-02-0.270D-01 Coeff: 0.259D-02 0.143D+00-0.912D-01-0.382D+00-0.730D-01 0.142D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=1.23D-05 DE=-4.26D-10 OVMax= 1.71D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 9.95D-01 1.03D+00 9.87D-01 1.18D+00 1.93D+00 CP: 1.69D+00 2.54D+00 2.48D+00 2.74D+00 2.88D+00 CP: 2.59D+00 1.89D+00 E= -4347.28206588959 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28206588959 IErMin=13 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 8.34D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04-0.169D-02-0.711D-03 0.533D-02 0.118D-01-0.265D-01 Coeff-Com: -0.466D-01 0.122D+00 0.978D-01-0.117D+00-0.512D+00 0.374D+00 Coeff-Com: 0.109D+01 Coeff: 0.242D-04-0.169D-02-0.711D-03 0.533D-02 0.118D-01-0.265D-01 Coeff: -0.466D-01 0.122D+00 0.978D-01-0.117D+00-0.512D+00 0.374D+00 Coeff: 0.109D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=8.41D-06 DE=-6.55D-11 OVMax= 8.69D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 9.95D-01 1.03D+00 9.87D-01 1.18D+00 1.92D+00 CP: 1.69D+00 2.57D+00 2.52D+00 2.87D+00 3.00D+00 CP: 3.00D+00 2.54D+00 1.50D+00 E= -4347.28206589522 Delta-E= -0.000000005628 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28206589522 IErMin=14 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 8.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-06 0.112D-03 0.411D-04-0.107D-02-0.187D-03 0.639D-02 Coeff-Com: 0.277D-02-0.425D-01 0.669D-02 0.131D+00 0.351D-01-0.359D+00 Coeff-Com: -0.222D+00 0.144D+01 Coeff: 0.738D-06 0.112D-03 0.411D-04-0.107D-02-0.187D-03 0.639D-02 Coeff: 0.277D-02-0.425D-01 0.669D-02 0.131D+00 0.351D-01-0.359D+00 Coeff: -0.222D+00 0.144D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=4.71D-06 DE=-5.63D-09 OVMax= 4.40D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 9.01D-09 CP: 9.95D-01 1.03D+00 9.88D-01 1.18D+00 1.92D+00 CP: 1.69D+00 2.58D+00 2.54D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.87D+00 1.98D+00 1.78D+00 E= -4347.28206590946 Delta-E= -0.000000014235 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28206590946 IErMin=15 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 4.72D-14 BMatP= 1.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-05 0.461D-03 0.186D-03-0.151D-02-0.308D-02 0.744D-02 Coeff-Com: 0.130D-01-0.370D-01-0.289D-01 0.509D-01 0.141D+00-0.128D+00 Coeff-Com: -0.359D+00 0.201D+00 0.114D+01 Coeff: -0.659D-05 0.461D-03 0.186D-03-0.151D-02-0.308D-02 0.744D-02 Coeff: 0.130D-01-0.370D-01-0.289D-01 0.509D-01 0.141D+00-0.128D+00 Coeff: -0.359D+00 0.201D+00 0.114D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.43D-06 DE=-1.42D-08 OVMax= 1.85D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 9.95D-01 1.03D+00 9.88D-01 1.18D+00 1.92D+00 CP: 1.69D+00 2.59D+00 2.54D+00 2.94D+00 3.00D+00 CP: 3.00D+00 2.99D+00 2.17D+00 2.15D+00 1.40D+00 E= -4347.28206592977 Delta-E= -0.000000020307 Rises=F Damp=F DIIS: error= 7.91D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28206592977 IErMin=16 ErrMin= 7.91D-09 ErrMax= 7.91D-09 EMaxC= 1.00D-01 BMatC= 9.31D-15 BMatP= 4.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-06-0.648D-04-0.187D-04 0.372D-03 0.316D-03-0.239D-02 Coeff-Com: -0.153D-02 0.143D-01-0.234D-02-0.395D-01-0.118D-01 0.111D+00 Coeff-Com: 0.468D-01-0.350D+00-0.926D-01 0.133D+01 Coeff: 0.305D-06-0.648D-04-0.187D-04 0.372D-03 0.316D-03-0.239D-02 Coeff: -0.153D-02 0.143D-01-0.234D-02-0.395D-01-0.118D-01 0.111D+00 Coeff: 0.468D-01-0.350D+00-0.926D-01 0.133D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=4.98D-07 DE=-2.03D-08 OVMax= 7.94D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28206593 A.U. after 16 cycles Convg = 0.5088D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004155675D+03 PE=-4.117079310281D+04 EE= 1.931742081704D+04 Leave Link 502 at Mon Jul 28 13:42:28 2008, MaxMem= 1009254400 cpu: 9513.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27171 LenP2D= 95470. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 13:44:43 2008, MaxMem= 1009254400 cpu: 247.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 13:44:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 14:05:20 2008, MaxMem= 1009254400 cpu: 2417.6 (Enter /share/apps//g03/l716.exe) Dipole =-1.34434686D-11 3.97903932D-13-4.80028465D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004089363 2 47 -0.003730779 -0.007493754 -0.003429633 3 47 -0.003730779 0.007493754 -0.003429633 4 47 0.003730779 -0.007493754 -0.003429633 5 47 0.003730779 0.007493754 -0.003429633 6 47 0.001080410 0.000662632 -0.002118170 7 47 -0.000517804 0.000000000 0.000918852 8 47 0.001080410 -0.000662632 -0.002118170 9 47 0.000000000 -0.001534305 0.000776493 10 47 0.000000000 0.000000000 0.006983287 11 47 0.000000000 0.001534305 0.000776493 12 47 -0.001080410 0.000662632 -0.002118170 13 47 0.000517804 0.000000000 0.000918852 14 47 -0.001080410 -0.000662632 -0.002118170 15 47 0.001844709 -0.000417521 -0.000386773 16 47 0.002597230 -0.003086517 -0.000855927 17 47 -0.002597230 -0.003086517 -0.000855927 18 47 -0.001844709 -0.000417521 -0.000386773 19 47 0.001935607 0.000036570 0.000391631 20 47 0.004039848 -0.000939458 0.002783038 21 47 -0.004039848 -0.000939458 0.002783038 22 47 -0.001935607 0.000036570 0.000391631 23 47 0.001935607 -0.000036570 0.000391631 24 47 0.004039848 0.000939458 0.002783038 25 47 -0.004039848 0.000939458 0.002783038 26 47 -0.001935607 -0.000036570 0.000391631 27 47 0.001844709 0.000417521 -0.000386773 28 47 0.002597230 0.003086517 -0.000855927 29 47 -0.002597230 0.003086517 -0.000855927 30 47 -0.001844709 0.000417521 -0.000386773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493754 RMS 0.002632436 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004089( 61) 2 Ag -0.003731( 2) -0.007494( 32) -0.003430( 62) 3 Ag -0.003731( 3) 0.007494( 33) -0.003430( 63) 4 Ag 0.003731( 4) -0.007494( 34) -0.003430( 64) 5 Ag 0.003731( 5) 0.007494( 35) -0.003430( 65) 6 Ag 0.001080( 6) 0.000663( 36) -0.002118( 66) 7 Ag -0.000518( 7) 0.000000( 37) 0.000919( 67) 8 Ag 0.001080( 8) -0.000663( 38) -0.002118( 68) 9 Ag 0.000000( 9) -0.001534( 39) 0.000776( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006983( 70) 11 Ag 0.000000( 11) 0.001534( 41) 0.000776( 71) 12 Ag -0.001080( 12) 0.000663( 42) -0.002118( 72) 13 Ag 0.000518( 13) 0.000000( 43) 0.000919( 73) 14 Ag -0.001080( 14) -0.000663( 44) -0.002118( 74) 15 Ag 0.001845( 15) -0.000418( 45) -0.000387( 75) 16 Ag 0.002597( 16) -0.003087( 46) -0.000856( 76) 17 Ag -0.002597( 17) -0.003087( 47) -0.000856( 77) 18 Ag -0.001845( 18) -0.000418( 48) -0.000387( 78) 19 Ag 0.001936( 19) 0.000037( 49) 0.000392( 79) 20 Ag 0.004040( 20) -0.000939( 50) 0.002783( 80) 21 Ag -0.004040( 21) -0.000939( 51) 0.002783( 81) 22 Ag -0.001936( 22) 0.000037( 52) 0.000392( 82) 23 Ag 0.001936( 23) -0.000037( 53) 0.000392( 83) 24 Ag 0.004040( 24) 0.000939( 54) 0.002783( 84) 25 Ag -0.004040( 25) 0.000939( 55) 0.002783( 85) 26 Ag -0.001936( 26) -0.000037( 56) 0.000392( 86) 27 Ag 0.001845( 27) 0.000418( 57) -0.000387( 87) 28 Ag 0.002597( 28) 0.003087( 58) -0.000856( 88) 29 Ag -0.002597( 29) 0.003087( 59) -0.000856( 89) 30 Ag -0.001845( 30) 0.000418( 60) -0.000387( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007493754 RMS 0.002632436 Leave Link 716 at Mon Jul 28 14:05:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 19 20 21 22 Trust test= 2.10D+00 RLast= 6.00D-02 DXMaxT set to 1.80D-01 The second derivative matrix: a x b y d a 7.13741 x 0.08014 1.81522 b -3.65532 0.17122 3.02829 y -0.68834 -2.32167 -0.80307 4.34958 d -0.42058 0.58453 -0.79590 0.37151 1.93333 c 0.31413 1.16366 0.67864 -2.52945 -0.27286 c c 1.66453 Eigenvalues --- 0.01987 0.21525 0.35726 2.66939 7.38156 Eigenvalues --- 9.28504 RFO step: Lambda=-5.42747158D-04. Quartic linear search produced a step of 1.03735. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.87568 0.02196 0.00902 0.00403 0.01305 2.88873 x 4.43082 -0.01372 -0.02386 -0.03351 -0.05737 4.37345 b 5.94420 -0.00287 0.01707 0.00356 0.02064 5.96483 y 8.45639 0.00190 -0.03288 -0.00948 -0.04236 8.41403 d 8.79486 -0.00111 0.01674 0.01514 0.03187 8.82673 c 12.50357 0.00773 -0.03961 0.01361 -0.02600 12.47757 Item Value Threshold Converged? Maximum Force 0.021961 0.000450 NO RMS Force 0.011130 0.000300 NO Maximum Displacement 0.057369 0.001800 NO RMS Displacement 0.035056 0.001200 NO Predicted change in Energy=-3.811823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 14:05:48 2008, MaxMem= 1009254400 cpu: 12.2 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.528650 -1.528650 2.314332 3 3 Ag 0 -1.528650 1.528650 2.314332 4 4 Ag 0 1.528650 -1.528650 2.314332 5 5 Ag 0 1.528650 1.528650 2.314332 6 6 Ag 0 -3.156453 -3.156453 4.452513 7 7 Ag 0 -3.156453 0.000000 4.452513 8 8 Ag 0 -3.156453 3.156453 4.452513 9 9 Ag 0 0.000000 -3.156453 4.452513 10 10 Ag 0 0.000000 0.000000 4.452513 11 11 Ag 0 0.000000 3.156453 4.452513 12 12 Ag 0 3.156453 -3.156453 4.452513 13 13 Ag 0 3.156453 0.000000 4.452513 14 14 Ag 0 3.156453 3.156453 4.452513 15 15 Ag 0 -4.670905 -4.670905 6.602844 16 16 Ag 0 -1.528650 -4.670905 6.602844 17 17 Ag 0 1.528650 -4.670905 6.602844 18 18 Ag 0 4.670905 -4.670905 6.602844 19 19 Ag 0 -4.670905 -1.528650 6.602844 20 20 Ag 0 -1.528650 -1.528650 6.602844 21 21 Ag 0 1.528650 -1.528650 6.602844 22 22 Ag 0 4.670905 -1.528650 6.602844 23 23 Ag 0 -4.670905 1.528650 6.602844 24 24 Ag 0 -1.528650 1.528650 6.602844 25 25 Ag 0 1.528650 1.528650 6.602844 26 26 Ag 0 4.670905 1.528650 6.602844 27 27 Ag 0 -4.670905 4.670905 6.602844 28 28 Ag 0 -1.528650 4.670905 6.602844 29 29 Ag 0 1.528650 4.670905 6.602844 30 30 Ag 0 4.670905 4.670905 6.602844 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.528650 -1.528650 2.314332 3 47 10471001 -1.528650 1.528650 2.314332 4 47 10471001 1.528650 -1.528650 2.314332 5 47 10471001 1.528650 1.528650 2.314332 6 47 10471001 -3.156453 -3.156453 4.452513 7 47 10471001 -3.156453 0.000000 4.452513 8 47 10471001 -3.156453 3.156453 4.452513 9 47 10471001 0.000000 -3.156453 4.452513 10 47 10471001 0.000000 0.000000 4.452513 11 47 10471001 0.000000 3.156453 4.452513 12 47 10471001 3.156453 -3.156453 4.452513 13 47 10471001 3.156453 0.000000 4.452513 14 47 10471001 3.156453 3.156453 4.452513 15 47 10471001 -4.670905 -4.670905 6.602844 16 47 10471001 -1.528650 -4.670905 6.602844 17 47 10471001 1.528650 -4.670905 6.602844 18 47 10471001 4.670905 -4.670905 6.602844 19 47 10471001 -4.670905 -1.528650 6.602844 20 47 10471001 -1.528650 -1.528650 6.602844 21 47 10471001 1.528650 -1.528650 6.602844 22 47 10471001 4.670905 -1.528650 6.602844 23 47 10471001 -4.670905 1.528650 6.602844 24 47 10471001 -1.528650 1.528650 6.602844 25 47 10471001 1.528650 1.528650 6.602844 26 47 10471001 4.670905 1.528650 6.602844 27 47 10471001 -4.670905 4.670905 6.602844 28 47 10471001 -1.528650 4.670905 6.602844 29 47 10471001 1.528650 4.670905 6.602844 30 47 10471001 4.670905 4.670905 6.602844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.166965 0.000000 3 Ag 3.166965 3.057299 0.000000 4 Ag 3.166965 3.057299 4.323674 0.000000 5 Ag 3.166965 4.323674 3.057299 3.057299 0.000000 6 Ag 6.304861 3.141864 5.401088 5.401088 6.962198 7 Ag 5.457845 3.091656 3.091656 5.372037 5.372037 8 Ag 6.304861 5.401088 3.141864 6.962198 5.401088 9 Ag 5.457845 3.091656 5.372037 3.091656 5.372037 10 Ag 4.452513 3.040618 3.040618 3.040618 3.040618 11 Ag 5.457845 5.372037 3.091656 5.372037 3.091656 12 Ag 6.304861 5.401088 6.962198 3.141864 5.401088 13 Ag 5.457845 5.372037 5.372037 3.091656 3.091656 14 Ag 6.304861 6.962198 5.401088 5.401088 3.141864 15 Ag 9.339821 6.175668 8.166982 8.166982 9.760138 16 Ag 8.231141 5.316494 7.538290 6.132878 8.134673 17 Ag 8.231141 6.132878 8.134673 5.316494 7.538290 18 Ag 9.339821 8.166982 9.760138 6.175668 8.166982 19 Ag 8.231141 5.316494 6.132878 7.538290 8.134673 20 Ag 6.947740 4.288513 5.266728 5.266728 6.089786 21 Ag 6.947740 5.266728 6.089786 4.288513 5.266728 22 Ag 8.231141 7.538290 8.134673 5.316494 6.132878 23 Ag 8.231141 6.132878 5.316494 8.134673 7.538290 24 Ag 6.947740 5.266728 4.288513 6.089786 5.266728 25 Ag 6.947740 6.089786 5.266728 5.266728 4.288513 26 Ag 8.231141 8.134673 7.538290 6.132878 5.316494 27 Ag 9.339821 8.166982 6.175668 9.760138 8.166982 28 Ag 8.231141 7.538290 5.316494 8.134673 6.132878 29 Ag 8.231141 8.134673 6.132878 7.538290 5.316494 30 Ag 9.339821 9.760138 8.166982 8.166982 6.175668 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.156453 0.000000 8 Ag 6.312906 3.156453 0.000000 9 Ag 3.156453 4.463899 7.058044 0.000000 10 Ag 4.463899 3.156453 4.463899 3.156453 0.000000 11 Ag 7.058044 4.463899 3.156453 6.312906 3.156453 12 Ag 6.312906 7.058044 8.927798 3.156453 4.463899 13 Ag 7.058044 6.312906 7.058044 4.463899 3.156453 14 Ag 8.927798 7.058044 6.312906 7.058044 4.463899 15 Ag 3.034972 5.360489 8.257422 5.360489 6.946843 16 Ag 3.093095 5.393609 8.278962 3.042081 5.364518 17 Ag 5.372865 6.956398 9.372388 3.042081 5.364518 18 Ag 8.257422 9.365298 11.276480 5.360489 6.946843 19 Ag 3.093095 3.042081 5.372865 5.393609 5.364518 20 Ag 3.150145 3.100071 5.405909 3.100071 3.049174 21 Ag 5.405909 5.376884 6.965939 3.100071 3.049174 22 Ag 8.278962 8.260038 9.372388 5.393609 5.364518 23 Ag 5.372865 3.042081 3.093095 6.956398 5.364518 24 Ag 5.405909 3.100071 3.150145 5.376884 3.049174 25 Ag 6.965939 5.376884 5.405909 5.376884 3.049174 26 Ag 9.372388 8.260038 8.278962 6.956398 5.364518 27 Ag 8.257422 5.360489 3.034972 9.365298 6.946843 28 Ag 8.278962 5.393609 3.093095 8.260038 5.364518 29 Ag 9.372388 6.956398 5.372865 8.260038 5.364518 30 Ag 11.276480 9.365298 8.257422 9.365298 6.946843 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.058044 0.000000 13 Ag 4.463899 3.156453 0.000000 14 Ag 3.156453 6.312906 3.156453 0.000000 15 Ag 9.365298 8.257422 9.365298 11.276480 0.000000 16 Ag 8.260038 5.372865 6.956398 9.372388 3.142256 17 Ag 8.260038 3.093095 5.393609 8.278962 6.199555 18 Ag 9.365298 3.034972 5.360489 8.257422 9.341810 19 Ag 6.956398 8.278962 8.260038 9.372388 3.142256 20 Ag 5.376884 5.405909 5.376884 6.965939 4.443820 21 Ag 5.376884 3.150145 3.100071 5.405909 6.950413 22 Ag 6.956398 3.093095 3.042081 5.372865 9.856124 23 Ag 5.393609 9.372388 8.260038 8.278962 6.199555 24 Ag 3.100071 6.965939 5.376884 5.405909 6.950413 25 Ag 3.100071 5.405909 3.100071 3.150145 8.767494 26 Ag 5.393609 5.372865 3.042081 3.093095 11.211775 27 Ag 5.360489 11.276480 9.365298 8.257422 9.341810 28 Ag 3.042081 9.372388 6.956398 5.372865 9.856124 29 Ag 3.042081 8.278962 5.393609 3.093095 11.211775 30 Ag 5.360489 8.257422 5.360489 3.034972 13.211315 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.057299 0.000000 18 Ag 6.199555 3.142256 0.000000 19 Ag 4.443820 6.950413 9.856124 0.000000 20 Ag 3.142256 4.384159 6.950413 3.142256 0.000000 21 Ag 4.384159 3.142256 4.443820 6.199555 3.057299 22 Ag 6.950413 4.443820 3.142256 9.341810 6.199555 23 Ag 6.950413 8.767494 11.211775 3.057299 4.384159 24 Ag 6.199555 6.912420 8.767494 4.384159 3.057299 25 Ag 6.912420 6.199555 6.950413 6.912420 4.323674 26 Ag 8.767494 6.950413 6.199555 9.829369 6.912420 27 Ag 9.856124 11.211775 13.211315 6.199555 6.950413 28 Ag 9.341810 9.829369 11.211775 6.950413 6.199555 29 Ag 9.829369 9.341810 9.856124 8.767494 6.912420 30 Ag 11.211775 9.856124 9.341810 11.211775 8.767494 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.142256 0.000000 23 Ag 6.912420 9.829369 0.000000 24 Ag 4.323674 6.912420 3.142256 0.000000 25 Ag 3.057299 4.384159 6.199555 3.057299 0.000000 26 Ag 4.384159 3.057299 9.341810 6.199555 3.142256 27 Ag 8.767494 11.211775 3.142256 4.443820 6.950413 28 Ag 6.912420 8.767494 4.443820 3.142256 4.384159 29 Ag 6.199555 6.950413 6.950413 4.384159 3.142256 30 Ag 6.950413 6.199555 9.856124 6.950413 4.443820 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.856124 0.000000 28 Ag 6.950413 3.142256 0.000000 29 Ag 4.443820 6.199555 3.057299 0.000000 30 Ag 3.142256 9.341810 6.199555 3.142256 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.165849 2 47 10471001 1.528650 1.528650 2.851517 3 47 10471001 -1.528650 1.528650 2.851517 4 47 10471001 1.528650 -1.528650 2.851517 5 47 10471001 -1.528650 -1.528650 2.851517 6 47 10471001 3.156453 3.156453 0.713335 7 47 10471001 0.000000 3.156453 0.713335 8 47 10471001 -3.156453 3.156453 0.713335 9 47 10471001 3.156453 0.000000 0.713335 10 47 10471001 0.000000 0.000000 0.713335 11 47 10471001 -3.156453 0.000000 0.713335 12 47 10471001 3.156453 -3.156453 0.713335 13 47 10471001 0.000000 -3.156453 0.713335 14 47 10471001 -3.156453 -3.156453 0.713335 15 47 10471001 4.670905 4.670905 -1.436996 16 47 10471001 4.670905 1.528650 -1.436996 17 47 10471001 4.670905 -1.528650 -1.436996 18 47 10471001 4.670905 -4.670905 -1.436996 19 47 10471001 1.528650 4.670905 -1.436996 20 47 10471001 1.528650 1.528650 -1.436996 21 47 10471001 1.528650 -1.528650 -1.436996 22 47 10471001 1.528650 -4.670905 -1.436996 23 47 10471001 -1.528650 4.670905 -1.436996 24 47 10471001 -1.528650 1.528650 -1.436996 25 47 10471001 -1.528650 -1.528650 -1.436996 26 47 10471001 -1.528650 -4.670905 -1.436996 27 47 10471001 -4.670905 4.670905 -1.436996 28 47 10471001 -4.670905 1.528650 -1.436996 29 47 10471001 -4.670905 -1.528650 -1.436996 30 47 10471001 -4.670905 -4.670905 -1.436996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131612 0.0131612 0.0090093 Leave Link 202 at Mon Jul 28 14:06:00 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15817.3620495118 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 14:06:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 14:07:39 2008, MaxMem= 1009254400 cpu: 153.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 14:07:50 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?A) (B2) (B2) (?B) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?H) (?H) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?F) (?J) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?J) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?J) (?J) (?F) (?J) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?F) (?K) (?K) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (A1) (E) (E) (B1) (A1) (A2) (E) (E) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29678.0276402209 Leave Link 401 at Mon Jul 28 14:08:50 2008, MaxMem= 1009254400 cpu: 96.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28234266335 DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28234266335 IErMin= 1 ErrMin= 2.33D-03 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 4.73D-04 BMatP= 4.73D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.28D-04 MaxDP=1.57D-01 OVMax= 1.64D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 6.38D-04 CP: 9.87D-01 E= -4347.28249368003 Delta-E= -0.000151016673 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28249368003 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 4.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.153D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.153D-01 0.985D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=1.16D-02 DE=-1.51D-04 OVMax= 1.63D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 4.79D-05 CP: 9.86D-01 1.04D+00 E= -4347.28249820848 Delta-E= -0.000004528458 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28249820848 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.101D-01 0.435D+00 0.575D+00 Coeff-En: 0.000D+00 0.374D+00 0.626D+00 Coeff: -0.101D-01 0.435D+00 0.575D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.83D-03 DE=-4.53D-06 OVMax= 1.15D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 9.86D-01 1.04D+00 7.32D-01 E= -4347.28250815506 Delta-E= -0.000009946580 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28250815506 IErMin= 4 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.718D-01 0.229D+00 0.703D+00 Coeff: -0.318D-02 0.718D-01 0.229D+00 0.703D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=1.87D-03 DE=-9.95D-06 OVMax= 4.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 9.86D-01 1.05D+00 8.62D-01 9.49D-01 E= -4347.28250921187 Delta-E= -0.000001056811 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28250921187 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.878D-01-0.976D-01 0.326D-01 0.115D+01 Coeff: 0.157D-02-0.878D-01-0.976D-01 0.326D-01 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.66D-06 MaxDP=1.11D-03 DE=-1.06D-06 OVMax= 4.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 9.86D-01 1.05D+00 9.03D-01 1.14D+00 1.58D+00 E= -4347.28250941364 Delta-E= -0.000000201770 Rises=F Damp=F DIIS: error= 6.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28250941364 IErMin= 6 ErrMin= 6.52D-06 ErrMax= 6.52D-06 EMaxC= 1.00D-01 BMatC= 4.49D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-04 0.519D-02-0.863D-02-0.505D-01-0.107D+00 0.116D+01 Coeff: 0.367D-04 0.519D-02-0.863D-02-0.505D-01-0.107D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.86D-04 DE=-2.02D-07 OVMax= 2.42D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.86D-01 1.05D+00 8.99D-01 1.15D+00 1.82D+00 CP: 1.47D+00 E= -4347.28250945144 Delta-E= -0.000000037795 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28250945144 IErMin= 7 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 4.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03 0.293D-01 0.270D-01-0.263D-01-0.389D+00 0.378D+00 Coeff-Com: 0.981D+00 Coeff: -0.453D-03 0.293D-01 0.270D-01-0.263D-01-0.389D+00 0.378D+00 Coeff: 0.981D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=5.07D-05 DE=-3.78D-08 OVMax= 2.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 9.86D-01 1.05D+00 9.00D-01 1.16D+00 1.98D+00 CP: 1.87D+00 1.40D+00 E= -4347.28250947401 Delta-E= -0.000000022570 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28250947401 IErMin= 8 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.682D-02 0.997D-02 0.921D-02-0.835D-01-0.211D+00 Coeff-Com: 0.303D+00 0.966D+00 Coeff: -0.145D-03 0.682D-02 0.997D-02 0.921D-02-0.835D-01-0.211D+00 Coeff: 0.303D+00 0.966D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=9.85D-05 DE=-2.26D-08 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 9.86D-01 1.05D+00 9.01D-01 1.16D+00 2.03D+00 CP: 2.04D+00 1.90D+00 1.42D+00 E= -4347.28250948499 Delta-E= -0.000000010979 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28250948499 IErMin= 9 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.146D-01-0.122D-01 0.217D-01 0.194D+00-0.303D+00 Coeff-Com: -0.396D+00 0.264D+00 0.125D+01 Coeff: 0.200D-03-0.146D-01-0.122D-01 0.217D-01 0.194D+00-0.303D+00 Coeff: -0.396D+00 0.264D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=9.54D-05 DE=-1.10D-08 OVMax= 1.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 9.86D-01 1.05D+00 9.02D-01 1.16D+00 2.07D+00 CP: 2.17D+00 2.39D+00 2.20D+00 1.55D+00 E= -4347.28250949681 Delta-E= -0.000000011823 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28250949681 IErMin=10 ErrMin= 6.18D-07 ErrMax= 6.18D-07 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-04-0.349D-02-0.400D-02 0.401D-03 0.431D-01 0.465D-02 Coeff-Com: -0.808D-01-0.267D+00 0.139D+00 0.117D+01 Coeff: 0.604D-04-0.349D-02-0.400D-02 0.401D-03 0.431D-01 0.465D-02 Coeff: -0.808D-01-0.267D+00 0.139D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=5.32D-05 DE=-1.18D-08 OVMax= 8.28D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 9.20D-08 CP: 9.86D-01 1.05D+00 9.02D-01 1.16D+00 2.09D+00 CP: 2.21D+00 2.64D+00 2.49D+00 2.06D+00 1.69D+00 E= -4347.28250949809 Delta-E= -0.000000001277 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28250949809 IErMin=11 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.421D-02 0.341D-02-0.666D-02-0.557D-01 0.880D-01 Coeff-Com: 0.130D+00-0.113D+00-0.354D+00 0.285D-01 0.128D+01 Coeff: -0.575D-04 0.421D-02 0.341D-02-0.666D-02-0.557D-01 0.880D-01 Coeff: 0.130D+00-0.113D+00-0.354D+00 0.285D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.95D-05 DE=-1.28D-09 OVMax= 4.86D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 9.86D-01 1.05D+00 9.02D-01 1.16D+00 2.11D+00 CP: 2.23D+00 2.76D+00 2.63D+00 2.34D+00 2.33D+00 CP: 1.81D+00 E= -4347.28250948640 Delta-E= 0.000000011689 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.28250949809 IErMin=12 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 9.21D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04 0.511D-03 0.694D-03 0.116D-02-0.487D-02-0.193D-01 Coeff-Com: 0.142D-01 0.984D-01 0.244D-01-0.397D+00-0.235D+00 0.152D+01 Coeff: -0.131D-04 0.511D-03 0.694D-03 0.116D-02-0.487D-02-0.193D-01 Coeff: 0.142D-01 0.984D-01 0.244D-01-0.397D+00-0.235D+00 0.152D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=2.89D-05 DE= 1.17D-08 OVMax= 3.01D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 9.86D-01 1.05D+00 9.02D-01 1.16D+00 2.11D+00 CP: 2.24D+00 2.83D+00 2.70D+00 2.53D+00 2.71D+00 CP: 2.70D+00 2.20D+00 E= -4347.28250947592 Delta-E= 0.000000010485 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.28250949809 IErMin=13 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 9.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.166D-02-0.132D-02 0.284D-02 0.220D-01-0.409D-01 Coeff-Com: -0.459D-01 0.540D-01 0.146D+00-0.622D-01-0.590D+00 0.272D+00 Coeff-Com: 0.124D+01 Coeff: 0.221D-04-0.166D-02-0.132D-02 0.284D-02 0.220D-01-0.409D-01 Coeff: -0.459D-01 0.540D-01 0.146D+00-0.622D-01-0.590D+00 0.272D+00 Coeff: 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.59D-05 DE= 1.05D-08 OVMax= 2.00D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 9.86D-01 1.05D+00 9.03D-01 1.16D+00 2.11D+00 CP: 2.24D+00 2.88D+00 2.75D+00 2.67D+00 2.92D+00 CP: 3.00D+00 3.00D+00 1.71D+00 E= -4347.28250946608 Delta-E= 0.000000009833 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.28250949809 IErMin=14 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 3.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-05-0.115D-04-0.771D-04-0.500D-03-0.564D-03 0.888D-02 Coeff-Com: -0.523D-03-0.347D-01-0.776D-02 0.116D+00 0.713D-01-0.407D+00 Coeff-Com: -0.298D-01 0.128D+01 Coeff: 0.210D-05-0.115D-04-0.771D-04-0.500D-03-0.564D-03 0.888D-02 Coeff: -0.523D-03-0.347D-01-0.776D-02 0.116D+00 0.713D-01-0.407D+00 Coeff: -0.298D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=4.35D-06 DE= 9.83D-09 OVMax= 6.85D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 9.86D-01 1.05D+00 9.03D-01 1.16D+00 2.11D+00 CP: 2.24D+00 2.90D+00 2.76D+00 2.73D+00 2.96D+00 CP: 3.00D+00 3.00D+00 2.28D+00 1.89D+00 E= -4347.28250946458 Delta-E= 0.000000001499 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.28250949809 IErMin=15 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-05 0.457D-03 0.362D-03-0.749D-03-0.630D-02 0.127D-01 Coeff-Com: 0.118D-01-0.191D-01-0.382D-01 0.262D-01 0.177D+00-0.129D+00 Coeff-Com: -0.338D+00 0.185D+00 0.112D+01 Coeff: -0.591D-05 0.457D-03 0.362D-03-0.749D-03-0.630D-02 0.127D-01 Coeff: 0.118D-01-0.191D-01-0.382D-01 0.262D-01 0.177D+00-0.129D+00 Coeff: -0.338D+00 0.185D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.26D-06 DE= 1.50D-09 OVMax= 2.22D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.69D-09 CP: 9.86D-01 1.05D+00 9.03D-01 1.16D+00 2.11D+00 CP: 2.24D+00 2.90D+00 2.77D+00 2.75D+00 2.96D+00 CP: 3.00D+00 3.00D+00 2.47D+00 2.20D+00 1.34D+00 E= -4347.28250946366 Delta-E= 0.000000000928 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.28250949809 IErMin=16 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-06-0.444D-04-0.290D-04 0.164D-03 0.749D-03-0.269D-02 Coeff-Com: -0.135D-02 0.703D-02 0.644D-02-0.200D-01-0.371D-01 0.779D-01 Coeff-Com: 0.686D-01-0.261D+00-0.182D+00 0.134D+01 Coeff: 0.195D-06-0.444D-04-0.290D-04 0.164D-03 0.749D-03-0.269D-02 Coeff: -0.135D-02 0.703D-02 0.644D-02-0.200D-01-0.371D-01 0.779D-01 Coeff: 0.686D-01-0.261D+00-0.182D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=7.21D-07 DE= 9.28D-10 OVMax= 8.65D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28250946 A.U. after 16 cycles Convg = 0.6388D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635023226591D+03 PE=-4.106351968346D+04 EE= 1.926385189789D+04 Leave Link 502 at Mon Jul 28 15:29:33 2008, MaxMem= 1009254400 cpu: 9606.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 15:31:48 2008, MaxMem= 1009254400 cpu: 243.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 15:31:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 15:52:20 2008, MaxMem= 1009254400 cpu: 2408.9 (Enter /share/apps//g03/l716.exe) Dipole = 7.44648787D-12-1.87583282D-12-4.80280662D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003339363 2 47 -0.003457817 -0.007220656 -0.002592340 3 47 -0.003457817 0.007220656 -0.002592340 4 47 0.003457817 -0.007220656 -0.002592340 5 47 0.003457817 0.007220656 -0.002592340 6 47 0.001247336 0.000910694 -0.001678780 7 47 -0.000275542 0.000000000 0.001316317 8 47 0.001247336 -0.000910694 -0.001678780 9 47 0.000000000 -0.001270396 0.001178733 10 47 0.000000000 0.000000000 0.007090669 11 47 0.000000000 0.001270396 0.001178733 12 47 -0.001247336 0.000910694 -0.001678780 13 47 0.000275542 0.000000000 0.001316317 14 47 -0.001247336 -0.000910694 -0.001678780 15 47 0.002193919 -0.000067941 -0.000615798 16 47 0.002824818 -0.002707841 -0.001175386 17 47 -0.002824818 -0.002707841 -0.001175386 18 47 -0.002193919 -0.000067941 -0.000615798 19 47 0.002352108 0.000296037 0.000036125 20 47 0.004268162 -0.000718017 0.002171147 21 47 -0.004268162 -0.000718017 0.002171147 22 47 -0.002352108 0.000296037 0.000036125 23 47 0.002352108 -0.000296037 0.000036125 24 47 0.004268162 0.000718017 0.002171147 25 47 -0.004268162 0.000718017 0.002171147 26 47 -0.002352108 -0.000296037 0.000036125 27 47 0.002193919 0.000067941 -0.000615798 28 47 0.002824818 0.002707841 -0.001175386 29 47 -0.002824818 0.002707841 -0.001175386 30 47 -0.002193919 0.000067941 -0.000615798 ------------------------------------------------------------------- Cartesian Forces: Max 0.007220656 RMS 0.002536314 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003339( 61) 2 Ag -0.003458( 2) -0.007221( 32) -0.002592( 62) 3 Ag -0.003458( 3) 0.007221( 33) -0.002592( 63) 4 Ag 0.003458( 4) -0.007221( 34) -0.002592( 64) 5 Ag 0.003458( 5) 0.007221( 35) -0.002592( 65) 6 Ag 0.001247( 6) 0.000911( 36) -0.001679( 66) 7 Ag -0.000276( 7) 0.000000( 37) 0.001316( 67) 8 Ag 0.001247( 8) -0.000911( 38) -0.001679( 68) 9 Ag 0.000000( 9) -0.001270( 39) 0.001179( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007091( 70) 11 Ag 0.000000( 11) 0.001270( 41) 0.001179( 71) 12 Ag -0.001247( 12) 0.000911( 42) -0.001679( 72) 13 Ag 0.000276( 13) 0.000000( 43) 0.001316( 73) 14 Ag -0.001247( 14) -0.000911( 44) -0.001679( 74) 15 Ag 0.002194( 15) -0.000068( 45) -0.000616( 75) 16 Ag 0.002825( 16) -0.002708( 46) -0.001175( 76) 17 Ag -0.002825( 17) -0.002708( 47) -0.001175( 77) 18 Ag -0.002194( 18) -0.000068( 48) -0.000616( 78) 19 Ag 0.002352( 19) 0.000296( 49) 0.000036( 79) 20 Ag 0.004268( 20) -0.000718( 50) 0.002171( 80) 21 Ag -0.004268( 21) -0.000718( 51) 0.002171( 81) 22 Ag -0.002352( 22) 0.000296( 52) 0.000036( 82) 23 Ag 0.002352( 23) -0.000296( 53) 0.000036( 83) 24 Ag 0.004268( 24) 0.000718( 54) 0.002171( 84) 25 Ag -0.004268( 25) 0.000718( 55) 0.002171( 85) 26 Ag -0.002352( 26) -0.000296( 56) 0.000036( 86) 27 Ag 0.002194( 27) 0.000068( 57) -0.000616( 87) 28 Ag 0.002825( 28) 0.002708( 58) -0.001175( 88) 29 Ag -0.002825( 29) 0.002708( 59) -0.001175( 89) 30 Ag -0.002194( 30) 0.000068( 60) -0.000616( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007220656 RMS 0.002536314 Leave Link 716 at Mon Jul 28 15:52:33 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 19 20 21 22 23 Trust test= 1.16D+00 RLast= 8.59D-02 DXMaxT set to 2.55D-01 The second derivative matrix: a x b y d a 6.93190 x 0.26948 1.66257 b -3.74442 0.17502 3.15010 y -0.73938 -2.28258 -0.81902 4.35624 d -0.47541 0.56589 -0.67725 0.35626 2.04732 c 0.17866 1.22670 0.70599 -2.56045 -0.23436 c c 1.60048 Eigenvalues --- 0.00835 0.22216 0.25520 2.62856 7.38100 Eigenvalues --- 9.25334 RFO step: Lambda=-4.45784845D-04. Quartic linear search produced a step of 0.39769. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88873 0.01603 0.00519 -0.00543 -0.00024 2.88849 x 4.37345 -0.01037 -0.02282 0.06311 0.04030 4.41375 b 5.96483 -0.00554 0.00821 -0.02035 -0.01214 5.95269 y 8.41403 0.00537 -0.01685 0.11052 0.09368 8.50771 d 8.82673 -0.00708 0.01268 -0.03410 -0.02142 8.80531 c 12.47757 0.00166 -0.01034 0.13251 0.12217 12.59974 Item Value Threshold Converged? Maximum Force 0.016030 0.000450 NO RMS Force 0.008915 0.000300 NO Maximum Displacement 0.122174 0.001800 NO RMS Displacement 0.065742 0.001200 NO Predicted change in Energy=-2.459269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 15:52:57 2008, MaxMem= 1009254400 cpu: 25.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.528520 -1.528520 2.335655 3 3 Ag 0 -1.528520 1.528520 2.335655 4 4 Ag 0 1.528520 -1.528520 2.335655 5 5 Ag 0 1.528520 1.528520 2.335655 6 6 Ag 0 -3.150029 -3.150029 4.502086 7 7 Ag 0 -3.150029 0.000000 4.502086 8 8 Ag 0 -3.150029 3.150029 4.502086 9 9 Ag 0 0.000000 -3.150029 4.502086 10 10 Ag 0 0.000000 0.000000 4.502086 11 11 Ag 0 0.000000 3.150029 4.502086 12 12 Ag 0 3.150029 -3.150029 4.502086 13 13 Ag 0 3.150029 0.000000 4.502086 14 14 Ag 0 3.150029 3.150029 4.502086 15 15 Ag 0 -4.659569 -4.659569 6.667496 16 16 Ag 0 -1.528520 -4.659569 6.667496 17 17 Ag 0 1.528520 -4.659569 6.667496 18 18 Ag 0 4.659569 -4.659569 6.667496 19 19 Ag 0 -4.659569 -1.528520 6.667496 20 20 Ag 0 -1.528520 -1.528520 6.667496 21 21 Ag 0 1.528520 -1.528520 6.667496 22 22 Ag 0 4.659569 -1.528520 6.667496 23 23 Ag 0 -4.659569 1.528520 6.667496 24 24 Ag 0 -1.528520 1.528520 6.667496 25 25 Ag 0 1.528520 1.528520 6.667496 26 26 Ag 0 4.659569 1.528520 6.667496 27 27 Ag 0 -4.659569 4.659569 6.667496 28 28 Ag 0 -1.528520 4.659569 6.667496 29 29 Ag 0 1.528520 4.659569 6.667496 30 30 Ag 0 4.659569 4.659569 6.667496 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.528520 -1.528520 2.335655 3 47 10471001 -1.528520 1.528520 2.335655 4 47 10471001 1.528520 -1.528520 2.335655 5 47 10471001 1.528520 1.528520 2.335655 6 47 10471001 -3.150029 -3.150029 4.502086 7 47 10471001 -3.150029 0.000000 4.502086 8 47 10471001 -3.150029 3.150029 4.502086 9 47 10471001 0.000000 -3.150029 4.502086 10 47 10471001 0.000000 0.000000 4.502086 11 47 10471001 0.000000 3.150029 4.502086 12 47 10471001 3.150029 -3.150029 4.502086 13 47 10471001 3.150029 0.000000 4.502086 14 47 10471001 3.150029 3.150029 4.502086 15 47 10471001 -4.659569 -4.659569 6.667496 16 47 10471001 -1.528520 -4.659569 6.667496 17 47 10471001 1.528520 -4.659569 6.667496 18 47 10471001 4.659569 -4.659569 6.667496 19 47 10471001 -4.659569 -1.528520 6.667496 20 47 10471001 -1.528520 -1.528520 6.667496 21 47 10471001 1.528520 -1.528520 6.667496 22 47 10471001 4.659569 -1.528520 6.667496 23 47 10471001 -4.659569 1.528520 6.667496 24 47 10471001 -1.528520 1.528520 6.667496 25 47 10471001 1.528520 1.528520 6.667496 26 47 10471001 4.659569 1.528520 6.667496 27 47 10471001 -4.659569 4.659569 6.667496 28 47 10471001 -1.528520 4.659569 6.667496 29 47 10471001 1.528520 4.659569 6.667496 30 47 10471001 4.659569 4.659569 6.667496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.182458 0.000000 3 Ag 3.182458 3.057041 0.000000 4 Ag 3.182458 3.057041 4.323309 0.000000 5 Ag 3.182458 4.323309 3.057041 3.057041 0.000000 6 Ag 6.333573 3.154679 5.404770 5.404770 6.962117 7 Ag 5.494676 3.107907 3.107907 5.377604 5.377604 8 Ag 6.333573 5.404770 3.154679 6.962117 5.404770 9 Ag 5.494676 3.107907 5.377604 3.107907 5.377604 10 Ag 4.502086 3.060420 3.060420 3.060420 3.060420 11 Ag 5.494676 5.377604 3.107907 5.377604 3.107907 12 Ag 6.333573 5.404770 6.962117 3.154679 5.404770 13 Ag 5.494676 5.377604 5.377604 3.107907 3.107907 14 Ag 6.333573 6.962117 5.404770 5.404770 3.154679 15 Ag 9.374363 6.194496 8.176844 8.176844 9.764720 16 Ag 8.276682 5.344933 7.553628 6.157419 8.148791 17 Ag 8.276682 6.157419 8.148791 5.344933 7.553628 18 Ag 9.374363 8.176844 9.764720 6.194496 8.176844 19 Ag 8.276682 5.344933 6.157419 7.553628 8.148791 20 Ag 7.009155 4.331841 5.301919 5.301919 6.120118 21 Ag 7.009155 5.301919 6.120118 4.331841 5.301919 22 Ag 8.276682 7.553628 8.148791 5.344933 6.157419 23 Ag 8.276682 6.157419 5.344933 8.148791 7.553628 24 Ag 7.009155 5.301919 4.331841 6.120118 5.301919 25 Ag 7.009155 6.120118 5.301919 5.301919 4.331841 26 Ag 8.276682 8.148791 7.553628 6.157419 5.344933 27 Ag 9.374363 8.176844 6.194496 9.764720 8.176844 28 Ag 8.276682 7.553628 5.344933 8.148791 6.157419 29 Ag 8.276682 8.148791 6.157419 7.553628 5.344933 30 Ag 9.374363 9.764720 8.176844 8.176844 6.194496 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.150029 0.000000 8 Ag 6.300058 3.150029 0.000000 9 Ag 3.150029 4.454814 7.043679 0.000000 10 Ag 4.454814 3.150029 4.454814 3.150029 0.000000 11 Ag 7.043679 4.454814 3.150029 6.300058 3.150029 12 Ag 6.300058 7.043679 8.909627 3.150029 4.454814 13 Ag 7.043679 6.300058 7.043679 4.454814 3.150029 14 Ag 8.909627 7.043679 6.300058 7.043679 4.454814 15 Ag 3.040794 5.355306 8.243636 5.355306 6.936294 16 Ag 3.097903 5.387938 8.264873 3.050260 5.360687 17 Ag 5.371828 6.949058 9.357759 3.050260 5.360687 18 Ag 8.243636 9.348284 11.254717 5.355306 6.936294 19 Ag 3.097903 3.050260 5.371828 5.387938 5.360687 20 Ag 3.153979 3.107196 5.404361 3.107196 3.059698 21 Ag 5.404361 5.377193 6.961799 3.107196 3.059698 22 Ag 8.264873 8.247133 9.357759 5.387938 5.360687 23 Ag 5.371828 3.050260 3.097903 6.949058 5.360687 24 Ag 5.404361 3.107196 3.153979 5.377193 3.059698 25 Ag 6.961799 5.377193 5.404361 5.377193 3.059698 26 Ag 9.357759 8.247133 8.264873 6.949058 5.360687 27 Ag 8.243636 5.355306 3.040794 9.348284 6.936294 28 Ag 8.264873 5.387938 3.097903 8.247133 5.360687 29 Ag 9.357759 6.949058 5.371828 8.247133 5.360687 30 Ag 11.254717 9.348284 8.243636 9.348284 6.936294 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.043679 0.000000 13 Ag 4.454814 3.150029 0.000000 14 Ag 3.150029 6.300058 3.150029 0.000000 15 Ag 9.348284 8.243636 9.348284 11.254717 0.000000 16 Ag 8.247133 5.371828 6.949058 9.357759 3.131049 17 Ag 8.247133 3.097903 5.387938 8.264873 6.188090 18 Ag 9.348284 3.040794 5.355306 8.243636 9.319139 19 Ag 6.949058 8.264873 8.247133 9.357759 3.131049 20 Ag 5.377193 5.404361 5.377193 6.961799 4.427972 21 Ag 5.377193 3.153979 3.107196 5.404361 6.935123 22 Ag 6.949058 3.097903 3.050260 5.371828 9.831064 23 Ag 5.387938 9.357759 8.247133 8.264873 6.188090 24 Ag 3.107196 6.961799 5.377193 5.404361 6.935123 25 Ag 3.107196 5.404361 3.107196 3.153979 8.751281 26 Ag 5.387938 5.371828 3.050260 3.097903 11.186546 27 Ag 5.355306 11.254717 9.348284 8.243636 9.319139 28 Ag 3.050260 9.357759 6.949058 5.371828 9.831064 29 Ag 3.050260 8.264873 5.387938 3.097903 11.186546 30 Ag 5.355306 8.243636 5.355306 3.040794 13.179253 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.057041 0.000000 18 Ag 6.188090 3.131049 0.000000 19 Ag 4.427972 6.935123 9.831064 0.000000 20 Ag 3.131049 4.375953 6.935123 3.131049 0.000000 21 Ag 4.375953 3.131049 4.427972 6.188090 3.057041 22 Ag 6.935123 4.427972 3.131049 9.319139 6.188090 23 Ag 6.935123 8.751281 11.186546 3.057041 4.375953 24 Ag 6.188090 6.902025 8.751281 4.375953 3.057041 25 Ag 6.902025 6.188090 6.935123 6.902025 4.323309 26 Ag 8.751281 6.935123 6.188090 9.807744 6.902025 27 Ag 9.831064 11.186546 13.179253 6.188090 6.935123 28 Ag 9.319139 9.807744 11.186546 6.935123 6.188090 29 Ag 9.807744 9.319139 9.831064 8.751281 6.902025 30 Ag 11.186546 9.831064 9.319139 11.186546 8.751281 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.131049 0.000000 23 Ag 6.902025 9.807744 0.000000 24 Ag 4.323309 6.902025 3.131049 0.000000 25 Ag 3.057041 4.375953 6.188090 3.057041 0.000000 26 Ag 4.375953 3.057041 9.319139 6.188090 3.131049 27 Ag 8.751281 11.186546 3.131049 4.427972 6.935123 28 Ag 6.902025 8.751281 4.427972 3.131049 4.375953 29 Ag 6.188090 6.935123 6.935123 4.375953 3.131049 30 Ag 6.935123 6.188090 9.831064 6.935123 4.427972 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.831064 0.000000 28 Ag 6.935123 3.131049 0.000000 29 Ag 4.427972 6.188090 3.057041 0.000000 30 Ag 3.131049 9.319139 6.188090 3.131049 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.218045 2 47 10471001 1.528520 1.528520 2.882389 3 47 10471001 -1.528520 1.528520 2.882389 4 47 10471001 1.528520 -1.528520 2.882389 5 47 10471001 -1.528520 -1.528520 2.882389 6 47 10471001 3.150029 3.150029 0.715959 7 47 10471001 0.000000 3.150029 0.715959 8 47 10471001 -3.150029 3.150029 0.715959 9 47 10471001 3.150029 0.000000 0.715959 10 47 10471001 0.000000 0.000000 0.715959 11 47 10471001 -3.150029 0.000000 0.715959 12 47 10471001 3.150029 -3.150029 0.715959 13 47 10471001 0.000000 -3.150029 0.715959 14 47 10471001 -3.150029 -3.150029 0.715959 15 47 10471001 4.659569 4.659569 -1.449452 16 47 10471001 4.659569 1.528520 -1.449452 17 47 10471001 4.659569 -1.528520 -1.449452 18 47 10471001 4.659569 -4.659569 -1.449452 19 47 10471001 1.528520 4.659569 -1.449452 20 47 10471001 1.528520 1.528520 -1.449452 21 47 10471001 1.528520 -1.528520 -1.449452 22 47 10471001 1.528520 -4.659569 -1.449452 23 47 10471001 -1.528520 4.659569 -1.449452 24 47 10471001 -1.528520 1.528520 -1.449452 25 47 10471001 -1.528520 -1.528520 -1.449452 26 47 10471001 -1.528520 -4.659569 -1.449452 27 47 10471001 -4.659569 4.659569 -1.449452 28 47 10471001 -4.659569 1.528520 -1.449452 29 47 10471001 -4.659569 -1.528520 -1.449452 30 47 10471001 -4.659569 -4.659569 -1.449452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131332 0.0131332 0.0090471 Leave Link 202 at Mon Jul 28 15:53:09 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15808.5064931780 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 15:53:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95212. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 15:54:49 2008, MaxMem= 1009254400 cpu: 152.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 15:55:00 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?A) (B2) (?B) (B2) (?B) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?E) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (A1) (?D) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?F) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?F) (?H) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?J) (?J) (?J) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?F) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?F) (?I) (?I) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29691.0587885850 Leave Link 401 at Mon Jul 28 15:56:01 2008, MaxMem= 1009254400 cpu: 99.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28258433406 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28258433406 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.54D-04 MaxDP=1.11D-01 OVMax= 4.20D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.33D-04 CP: 9.95D-01 E= -4347.28281124317 Delta-E= -0.000226909116 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28281124317 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 4.23D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.152D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D-02 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=2.26D-02 DE=-2.27D-04 OVMax= 2.28D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.21D-05 CP: 9.95D-01 1.05D+00 E= -4347.28282704589 Delta-E= -0.000015802721 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28282704589 IErMin= 2 ErrMin= 1.27D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 8.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.146D-01 0.464D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.145D-01 0.463D+00 0.551D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=1.41D-03 DE=-1.58D-05 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.95D-01 1.06D+00 9.52D-01 E= -4347.28283856541 Delta-E= -0.000011519518 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28283856541 IErMin= 4 ErrMin= 4.87D-05 ErrMax= 4.87D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 6.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-03-0.997D-01 0.101D+00 0.100D+01 Coeff: -0.785D-03-0.997D-01 0.101D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.94D-03 DE=-1.15D-05 OVMax= 9.53D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 8.90D-06 CP: 9.95D-01 1.07D+00 1.06D+00 9.96D-01 E= -4347.28284140120 Delta-E= -0.000002835790 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28284140120 IErMin= 5 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.110D+00-0.888D-01 0.219D+00 0.978D+00 Coeff: 0.206D-02-0.110D+00-0.888D-01 0.219D+00 0.978D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=3.89D-04 DE=-2.84D-06 OVMax= 6.31D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 3.05D-06 CP: 9.95D-01 1.07D+00 1.09D+00 1.11D+00 1.45D+00 E= -4347.28284219403 Delta-E= -0.000000792832 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28284219403 IErMin= 6 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-05 0.274D-01-0.886D-02-0.182D+00-0.986D-01 0.126D+01 Coeff: -0.923D-05 0.274D-01-0.886D-02-0.182D+00-0.986D-01 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=7.51D-04 DE=-7.93D-07 OVMax= 3.69D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 9.95D-01 1.06D+00 1.07D+00 1.11D+00 1.83D+00 CP: 1.48D+00 E= -4347.28284238785 Delta-E= -0.000000193813 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28284238785 IErMin= 7 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-03 0.393D-01 0.208D-01-0.120D+00-0.247D+00 0.372D+00 Coeff-Com: 0.935D+00 Coeff: -0.568D-03 0.393D-01 0.208D-01-0.120D+00-0.247D+00 0.372D+00 Coeff: 0.935D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.82D-04 DE=-1.94D-07 OVMax= 2.03D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 9.95D-01 1.07D+00 1.07D+00 1.10D+00 1.96D+00 CP: 1.76D+00 1.49D+00 E= -4347.28284242474 Delta-E= -0.000000036889 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28284242474 IErMin= 8 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.223D-03 0.626D-02 0.191D-01-0.304D-01-0.197D+00 Coeff-Com: 0.207D+00 0.995D+00 Coeff: -0.814D-04 0.223D-03 0.626D-02 0.191D-01-0.304D-01-0.197D+00 Coeff: 0.207D+00 0.995D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=3.10D-05 DE=-3.69D-08 OVMax= 9.94D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 9.95D-01 1.07D+00 1.07D+00 1.10D+00 1.99D+00 CP: 1.80D+00 1.86D+00 1.14D+00 E= -4347.28284243261 Delta-E= -0.000000007873 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28284243261 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.129D-01-0.445D-02 0.478D-01 0.732D-01-0.199D+00 Coeff-Com: -0.247D+00 0.443D+00 0.899D+00 Coeff: 0.151D-03-0.129D-01-0.445D-02 0.478D-01 0.732D-01-0.199D+00 Coeff: -0.247D+00 0.443D+00 0.899D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=9.31D-05 DE=-7.87D-09 OVMax= 7.11D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.95D-01 1.07D+00 1.07D+00 1.10D+00 1.99D+00 CP: 1.83D+00 2.03D+00 1.50D+00 1.25D+00 E= -4347.28284244119 Delta-E= -0.000000008578 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28284244119 IErMin=10 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.504D-03-0.103D-02-0.274D-02 0.542D-02 0.375D-01 Coeff-Com: -0.495D-01-0.174D+00 0.157D-01 0.117D+01 Coeff: 0.269D-04-0.504D-03-0.103D-02-0.274D-02 0.542D-02 0.375D-01 Coeff: -0.495D-01-0.174D+00 0.157D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.43D-05 DE=-8.58D-09 OVMax= 3.59D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.99D+00 CP: 1.83D+00 2.08D+00 1.63D+00 1.61D+00 1.57D+00 E= -4347.28284243583 Delta-E= 0.000000005359 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28284244119 IErMin=11 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.405D-02 0.162D-02-0.156D-01-0.212D-01 0.571D-01 Coeff-Com: 0.792D-01-0.132D+00-0.298D+00 0.501D-01 0.127D+01 Coeff: -0.462D-04 0.405D-02 0.162D-02-0.156D-01-0.212D-01 0.571D-01 Coeff: 0.792D-01-0.132D+00-0.298D+00 0.501D-01 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.18D-05 DE= 5.36D-09 OVMax= 3.17D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.99D+00 CP: 1.82D+00 2.12D+00 1.71D+00 1.80D+00 2.19D+00 CP: 1.85D+00 E= -4347.28284243305 Delta-E= 0.000000002783 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28284244119 IErMin=12 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05-0.282D-03 0.269D-03 0.225D-02 0.123D-02-0.209D-01 Coeff-Com: 0.796D-02 0.758D-01-0.393D-02-0.370D+00-0.394D-01 0.135D+01 Coeff: -0.354D-05-0.282D-03 0.269D-03 0.225D-02 0.123D-02-0.209D-01 Coeff: 0.796D-02 0.758D-01-0.393D-02-0.370D+00-0.394D-01 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.47D-05 DE= 2.78D-09 OVMax= 2.57D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.99D+00 CP: 1.82D+00 2.15D+00 1.76D+00 1.90D+00 2.54D+00 CP: 2.57D+00 1.94D+00 E= -4347.28284242414 Delta-E= 0.000000008902 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28284244119 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 8.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.141D-02-0.505D-03 0.540D-02 0.737D-02-0.192D-01 Coeff-Com: -0.300D-01 0.575D-01 0.875D-01-0.532D-02-0.496D+00 0.118D+00 Coeff-Com: 0.128D+01 Coeff: 0.161D-04-0.141D-02-0.505D-03 0.540D-02 0.737D-02-0.192D-01 Coeff: -0.300D-01 0.575D-01 0.875D-01-0.532D-02-0.496D+00 0.118D+00 Coeff: 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=1.51D-05 DE= 8.90D-09 OVMax= 1.72D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.98D+00 CP: 1.82D+00 2.17D+00 1.80D+00 1.93D+00 2.73D+00 CP: 3.00D+00 2.72D+00 1.77D+00 E= -4347.28284241786 Delta-E= 0.000000006283 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28284244119 IErMin=14 ErrMin= 5.86D-08 ErrMax= 5.86D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-06 0.182D-03-0.466D-04-0.115D-02-0.928D-03 0.809D-02 Coeff-Com: 0.544D-03-0.260D-01-0.235D-01 0.160D+00 0.405D-01-0.467D+00 Coeff-Com: -0.174D+00 0.148D+01 Coeff: 0.415D-06 0.182D-03-0.466D-04-0.115D-02-0.928D-03 0.809D-02 Coeff: 0.544D-03-0.260D-01-0.235D-01 0.160D+00 0.405D-01-0.467D+00 Coeff: -0.174D+00 0.148D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=7.05D-06 DE= 6.28D-09 OVMax= 1.10D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.98D+00 CP: 1.82D+00 2.18D+00 1.82D+00 1.94D+00 2.81D+00 CP: 3.00D+00 3.00D+00 2.58D+00 2.10D+00 E= -4347.28284242759 Delta-E= -0.000000009724 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28284244119 IErMin=15 ErrMin= 2.65D-08 ErrMax= 2.65D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-05 0.553D-03 0.174D-03-0.213D-02-0.287D-02 0.800D-02 Coeff-Com: 0.117D-01-0.248D-01-0.416D-01 0.317D-01 0.190D+00-0.105D+00 Coeff-Com: -0.523D+00 0.234D+00 0.122D+01 Coeff: -0.623D-05 0.553D-03 0.174D-03-0.213D-02-0.287D-02 0.800D-02 Coeff: 0.117D-01-0.248D-01-0.416D-01 0.317D-01 0.190D+00-0.105D+00 Coeff: -0.523D+00 0.234D+00 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=3.29D-06 DE=-9.72D-09 OVMax= 6.14D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.98D+00 CP: 1.82D+00 2.19D+00 1.84D+00 1.95D+00 2.86D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.90D+00 1.60D+00 E= -4347.28284244295 Delta-E= -0.000000015367 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28284244295 IErMin=16 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 3.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.311D-04 0.378D-04 0.155D-04-0.219D-03-0.843D-03 Coeff-Com: 0.118D-02 0.375D-02-0.234D-03-0.359D-01 0.113D-01 0.105D+00 Coeff-Com: -0.200D-01-0.294D+00 0.302D-01 0.120D+01 Coeff: -0.101D-05 0.311D-04 0.378D-04 0.155D-04-0.219D-03-0.843D-03 Coeff: 0.118D-02 0.375D-02-0.234D-03-0.359D-01 0.113D-01 0.105D+00 Coeff: -0.200D-01-0.294D+00 0.302D-01 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.10D-06 DE=-1.54D-08 OVMax= 2.20D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.98D+00 CP: 1.81D+00 2.19D+00 1.85D+00 1.95D+00 2.87D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.81D+00 CP: 1.45D+00 E= -4347.28284238796 Delta-E= 0.000000054995 Rises=F Damp=F DIIS: error= 5.88D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4347.28284244295 IErMin=17 ErrMin= 5.88D-09 ErrMax= 5.88D-09 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-06-0.842D-04-0.245D-04 0.352D-03 0.410D-03-0.146D-02 Coeff-Com: -0.160D-02 0.482D-02 0.627D-02-0.116D-01-0.280D-01 0.401D-01 Coeff-Com: 0.688D-01-0.894D-01-0.178D+00 0.196D+00 0.993D+00 Coeff: 0.766D-06-0.842D-04-0.245D-04 0.352D-03 0.410D-03-0.146D-02 Coeff: -0.160D-02 0.482D-02 0.627D-02-0.116D-01-0.280D-01 0.401D-01 Coeff: 0.688D-01-0.894D-01-0.178D+00 0.196D+00 0.993D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=2.74D-07 DE= 5.50D-08 OVMax= 5.38D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 9.95D-01 1.07D+00 1.07D+00 1.11D+00 1.98D+00 CP: 1.82D+00 2.19D+00 1.85D+00 1.94D+00 2.88D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.86D+00 CP: 1.54D+00 1.08D+00 E= -4347.28284250852 Delta-E= -0.000000120563 Rises=F Damp=F DIIS: error= 2.57D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4347.28284250852 IErMin=18 ErrMin= 2.57D-09 ErrMax= 2.57D-09 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.26D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.40D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.521D-05-0.110D-04 0.474D-04-0.436D-04-0.209D-03 0.110D-03 Coeff-Com: 0.310D-02-0.187D-02-0.914D-02 0.333D-02 0.339D-01-0.194D-01 Coeff-Com: -0.131D+00-0.148D+00 0.127D+01 Coeff: 0.521D-05-0.110D-04 0.474D-04-0.436D-04-0.209D-03 0.110D-03 Coeff: 0.310D-02-0.187D-02-0.914D-02 0.333D-02 0.339D-01-0.194D-01 Coeff: -0.131D+00-0.148D+00 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=1.50D-07 DE=-1.21D-07 OVMax= 2.27D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28284251 A.U. after 18 cycles Convg = 0.2351D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635027022271D+03 PE=-4.104586129138D+04 EE= 1.925504493342D+04 Leave Link 502 at Mon Jul 28 17:24:49 2008, MaxMem= 1009254400 cpu: 10576.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95212. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 17:26:58 2008, MaxMem= 1009254400 cpu: 234.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 17:27:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 17:47:26 2008, MaxMem= 1009254400 cpu: 2400.1 (Enter /share/apps//g03/l716.exe) Dipole = 2.81374923D-12-2.92743607D-12-4.39897533D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004092828 2 47 -0.003284372 -0.007005634 -0.001781489 3 47 -0.003284372 0.007005634 -0.001781489 4 47 0.003284372 -0.007005634 -0.001781489 5 47 0.003284372 0.007005634 -0.001781489 6 47 0.001291054 0.000969907 -0.001707433 7 47 -0.000004997 0.000000000 0.001179177 8 47 0.001291054 -0.000969907 -0.001707433 9 47 0.000000000 -0.001009385 0.001093420 10 47 0.000000000 0.000000000 0.006611623 11 47 0.000000000 0.001009385 0.001093420 12 47 -0.001291054 0.000969907 -0.001707433 13 47 0.000004997 0.000000000 0.001179177 14 47 -0.001291054 -0.000969907 -0.001707433 15 47 0.002060345 -0.000225605 -0.000609414 16 47 0.002986988 -0.002789413 -0.001351972 17 47 -0.002986988 -0.002789413 -0.001351972 18 47 -0.002060345 -0.000225605 -0.000609414 19 47 0.002364017 0.000401853 -0.000182502 20 47 0.004464832 -0.000435568 0.001820398 21 47 -0.004464832 -0.000435568 0.001820398 22 47 -0.002364017 0.000401853 -0.000182502 23 47 0.002364017 -0.000401853 -0.000182502 24 47 0.004464832 0.000435568 0.001820398 25 47 -0.004464832 0.000435568 0.001820398 26 47 -0.002364017 -0.000401853 -0.000182502 27 47 0.002060345 0.000225605 -0.000609414 28 47 0.002986988 0.002789413 -0.001351972 29 47 -0.002986988 0.002789413 -0.001351972 30 47 -0.002060345 0.000225605 -0.000609414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007005634 RMS 0.002475668 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004093( 61) 2 Ag -0.003284( 2) -0.007006( 32) -0.001781( 62) 3 Ag -0.003284( 3) 0.007006( 33) -0.001781( 63) 4 Ag 0.003284( 4) -0.007006( 34) -0.001781( 64) 5 Ag 0.003284( 5) 0.007006( 35) -0.001781( 65) 6 Ag 0.001291( 6) 0.000970( 36) -0.001707( 66) 7 Ag -0.000005( 7) 0.000000( 37) 0.001179( 67) 8 Ag 0.001291( 8) -0.000970( 38) -0.001707( 68) 9 Ag 0.000000( 9) -0.001009( 39) 0.001093( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006612( 70) 11 Ag 0.000000( 11) 0.001009( 41) 0.001093( 71) 12 Ag -0.001291( 12) 0.000970( 42) -0.001707( 72) 13 Ag 0.000005( 13) 0.000000( 43) 0.001179( 73) 14 Ag -0.001291( 14) -0.000970( 44) -0.001707( 74) 15 Ag 0.002060( 15) -0.000226( 45) -0.000609( 75) 16 Ag 0.002987( 16) -0.002789( 46) -0.001352( 76) 17 Ag -0.002987( 17) -0.002789( 47) -0.001352( 77) 18 Ag -0.002060( 18) -0.000226( 48) -0.000609( 78) 19 Ag 0.002364( 19) 0.000402( 49) -0.000183( 79) 20 Ag 0.004465( 20) -0.000436( 50) 0.001820( 80) 21 Ag -0.004465( 21) -0.000436( 51) 0.001820( 81) 22 Ag -0.002364( 22) 0.000402( 52) -0.000183( 82) 23 Ag 0.002364( 23) -0.000402( 53) -0.000183( 83) 24 Ag 0.004465( 24) 0.000436( 54) 0.001820( 84) 25 Ag -0.004465( 25) 0.000436( 55) 0.001820( 85) 26 Ag -0.002364( 26) -0.000402( 56) -0.000183( 86) 27 Ag 0.002060( 27) 0.000226( 57) -0.000609( 87) 28 Ag 0.002987( 28) 0.002789( 58) -0.001352( 88) 29 Ag -0.002987( 29) 0.002789( 59) -0.001352( 89) 30 Ag -0.002060( 30) 0.000226( 60) -0.000609( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007005634 RMS 0.002475668 Leave Link 716 at Mon Jul 28 17:47:37 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 21 22 23 24 Trust test= 1.35D+00 RLast= 1.61D-01 DXMaxT set to 3.60D-01 The second derivative matrix: a x b y d a 6.88071 x 0.30388 1.63776 b -3.75465 0.17794 3.18380 y -0.80535 -2.24084 -0.78987 4.32184 d -0.47921 0.56648 -0.65084 0.38307 2.06715 c 0.08009 1.28421 0.77384 -2.58351 -0.17481 c c 1.63191 Eigenvalues --- 0.00939 0.19294 0.27138 2.62150 7.38099 Eigenvalues --- 9.24698 RFO step: Lambda=-6.59318835D-05. Quartic linear search produced a step of 0.48229. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88849 0.01149 -0.00012 -0.00332 -0.00343 2.88505 x 4.41375 -0.00713 0.01943 -0.00437 0.01506 4.42881 b 5.95269 -0.00702 -0.00585 -0.00872 -0.01457 5.93812 y 8.50771 0.00433 0.04518 0.00269 0.04788 8.55558 d 8.80531 -0.00564 -0.01033 -0.00437 -0.01470 8.79061 c 12.59974 -0.00129 0.05892 0.00987 0.06879 12.66854 Item Value Threshold Converged? Maximum Force 0.011488 0.000450 NO RMS Force 0.006882 0.000300 NO Maximum Displacement 0.068794 0.001800 NO RMS Displacement 0.035804 0.001200 NO Predicted change in Energy=-8.403028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 17:48:00 2008, MaxMem= 1009254400 cpu: 22.8 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.526704 -1.526704 2.343625 3 3 Ag 0 -1.526704 1.526704 2.343625 4 4 Ag 0 1.526704 -1.526704 2.343625 5 5 Ag 0 1.526704 1.526704 2.343625 6 6 Ag 0 -3.142319 -3.142319 4.527421 7 7 Ag 0 -3.142319 0.000000 4.527421 8 8 Ag 0 -3.142319 3.142319 4.527421 9 9 Ag 0 0.000000 -3.142319 4.527421 10 10 Ag 0 0.000000 0.000000 4.527421 11 11 Ag 0 0.000000 3.142319 4.527421 12 12 Ag 0 3.142319 -3.142319 4.527421 13 13 Ag 0 3.142319 0.000000 4.527421 14 14 Ag 0 3.142319 3.142319 4.527421 15 15 Ag 0 -4.651790 -4.651790 6.703901 16 16 Ag 0 -1.526704 -4.651790 6.703901 17 17 Ag 0 1.526704 -4.651790 6.703901 18 18 Ag 0 4.651790 -4.651790 6.703901 19 19 Ag 0 -4.651790 -1.526704 6.703901 20 20 Ag 0 -1.526704 -1.526704 6.703901 21 21 Ag 0 1.526704 -1.526704 6.703901 22 22 Ag 0 4.651790 -1.526704 6.703901 23 23 Ag 0 -4.651790 1.526704 6.703901 24 24 Ag 0 -1.526704 1.526704 6.703901 25 25 Ag 0 1.526704 1.526704 6.703901 26 26 Ag 0 4.651790 1.526704 6.703901 27 27 Ag 0 -4.651790 4.651790 6.703901 28 28 Ag 0 -1.526704 4.651790 6.703901 29 29 Ag 0 1.526704 4.651790 6.703901 30 30 Ag 0 4.651790 4.651790 6.703901 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.526704 -1.526704 2.343625 3 47 10471001 -1.526704 1.526704 2.343625 4 47 10471001 1.526704 -1.526704 2.343625 5 47 10471001 1.526704 1.526704 2.343625 6 47 10471001 -3.142319 -3.142319 4.527421 7 47 10471001 -3.142319 0.000000 4.527421 8 47 10471001 -3.142319 3.142319 4.527421 9 47 10471001 0.000000 -3.142319 4.527421 10 47 10471001 0.000000 0.000000 4.527421 11 47 10471001 0.000000 3.142319 4.527421 12 47 10471001 3.142319 -3.142319 4.527421 13 47 10471001 3.142319 0.000000 4.527421 14 47 10471001 3.142319 3.142319 4.527421 15 47 10471001 -4.651790 -4.651790 6.703901 16 47 10471001 -1.526704 -4.651790 6.703901 17 47 10471001 1.526704 -4.651790 6.703901 18 47 10471001 4.651790 -4.651790 6.703901 19 47 10471001 -4.651790 -1.526704 6.703901 20 47 10471001 -1.526704 -1.526704 6.703901 21 47 10471001 1.526704 -1.526704 6.703901 22 47 10471001 4.651790 -1.526704 6.703901 23 47 10471001 -4.651790 1.526704 6.703901 24 47 10471001 -1.526704 1.526704 6.703901 25 47 10471001 1.526704 1.526704 6.703901 26 47 10471001 4.651790 1.526704 6.703901 27 47 10471001 -4.651790 4.651790 6.703901 28 47 10471001 -1.526704 4.651790 6.703901 29 47 10471001 1.526704 4.651790 6.703901 30 47 10471001 4.651790 4.651790 6.703901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.186570 0.000000 3 Ag 3.186570 3.053408 0.000000 4 Ag 3.186570 3.053408 4.318170 0.000000 5 Ag 3.186570 4.318170 3.053408 3.053408 0.000000 6 Ag 6.343963 3.160599 5.401754 5.401754 6.954747 7 Ag 5.511053 3.116087 3.116087 5.375831 5.375831 8 Ag 6.343963 5.401754 3.160599 6.954747 5.401754 9 Ag 5.511053 3.116087 5.375831 3.116087 5.375831 10 Ag 4.527421 3.070930 3.070930 3.070930 3.070930 11 Ag 5.511053 5.375831 3.116087 5.375831 3.116087 12 Ag 6.343963 5.401754 6.954747 3.160599 5.401754 13 Ag 5.511053 5.375831 5.375831 3.116087 3.116087 14 Ag 6.343963 6.954747 5.401754 5.401754 3.160599 15 Ag 9.392582 6.208409 8.182418 8.182418 9.765223 16 Ag 8.301341 5.364529 7.562129 6.172639 8.155311 17 Ag 8.301341 6.172639 8.155311 5.364529 7.562129 18 Ag 9.392582 8.182418 9.765223 6.208409 8.182418 19 Ag 8.301341 5.364529 6.172639 7.562129 8.155311 20 Ag 7.043006 4.360276 5.323092 5.323092 6.136660 21 Ag 7.043006 5.323092 6.136660 4.360276 5.323092 22 Ag 8.301341 7.562129 8.155311 5.364529 6.172639 23 Ag 8.301341 6.172639 5.364529 8.155311 7.562129 24 Ag 7.043006 5.323092 4.360276 6.136660 5.323092 25 Ag 7.043006 6.136660 5.323092 5.323092 4.360276 26 Ag 8.301341 8.155311 7.562129 6.172639 5.364529 27 Ag 9.392582 8.182418 6.208409 9.765223 8.182418 28 Ag 8.301341 7.562129 5.364529 8.155311 6.172639 29 Ag 8.301341 8.155311 6.172639 7.562129 5.364529 30 Ag 9.392582 9.765223 8.182418 8.182418 6.208409 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.142319 0.000000 8 Ag 6.284637 3.142319 0.000000 9 Ag 3.142319 4.443909 7.026438 0.000000 10 Ag 4.443909 3.142319 4.443909 3.142319 0.000000 11 Ag 7.026438 4.443909 3.142319 6.284637 3.142319 12 Ag 6.284637 7.026438 8.887819 3.142319 4.443909 13 Ag 7.026438 6.284637 7.026438 4.443909 3.142319 14 Ag 8.887819 7.026438 6.284637 7.026438 4.443909 15 Ag 3.048619 5.353011 8.231871 5.353011 6.929313 16 Ag 3.102544 5.383905 8.251994 3.057187 5.357895 17 Ag 5.367992 6.940893 9.342643 3.057187 5.357895 18 Ag 8.231871 9.334043 11.235361 5.353011 6.929313 19 Ag 3.102544 3.057187 5.367992 5.383905 5.357895 20 Ag 3.155549 3.110965 5.398800 3.110965 3.065732 21 Ag 5.398800 5.372863 6.952453 3.110965 3.065732 22 Ag 8.251994 8.235049 9.342643 5.383905 5.357895 23 Ag 5.367992 3.057187 3.102544 6.940893 5.357895 24 Ag 5.398800 3.110965 3.155549 5.372863 3.065732 25 Ag 6.952453 5.372863 5.398800 5.372863 3.065732 26 Ag 9.342643 8.235049 8.251994 6.940893 5.357895 27 Ag 8.231871 5.353011 3.048619 9.334043 6.929313 28 Ag 8.251994 5.383905 3.102544 8.235049 5.357895 29 Ag 9.342643 6.940893 5.367992 8.235049 5.357895 30 Ag 11.235361 9.334043 8.231871 9.334043 6.929313 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.026438 0.000000 13 Ag 4.443909 3.142319 0.000000 14 Ag 3.142319 6.284637 3.142319 0.000000 15 Ag 9.334043 8.231871 9.334043 11.235361 0.000000 16 Ag 8.235049 5.367992 6.940893 9.342643 3.125087 17 Ag 8.235049 3.102544 5.383905 8.251994 6.178494 18 Ag 9.334043 3.048619 5.353011 8.231871 9.303581 19 Ag 6.940893 8.251994 8.235049 9.342643 3.125087 20 Ag 5.372863 5.398800 5.372863 6.952453 4.419540 21 Ag 5.372863 3.155549 3.110965 5.398800 6.923869 22 Ag 6.940893 3.102544 3.057187 5.367992 9.814417 23 Ag 5.383905 9.342643 8.235049 8.251994 6.178494 24 Ag 3.110965 6.952453 5.372863 5.398800 6.923869 25 Ag 3.110965 5.398800 3.110965 3.155549 8.737710 26 Ag 5.383905 5.367992 3.057187 3.102544 11.168277 27 Ag 5.353011 11.235361 9.334043 8.231871 9.303581 28 Ag 3.057187 9.342643 6.940893 5.367992 9.814417 29 Ag 3.057187 8.251994 5.383905 3.102544 11.168277 30 Ag 5.353011 8.231871 5.353011 3.048619 13.157250 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.053408 0.000000 18 Ag 6.178494 3.125087 0.000000 19 Ag 4.419540 6.923869 9.814417 0.000000 20 Ag 3.125087 4.369149 6.923869 3.125087 0.000000 21 Ag 4.369149 3.125087 4.419540 6.178494 3.053408 22 Ag 6.923869 4.419540 3.125087 9.303581 6.178494 23 Ag 6.923869 8.737710 11.168277 3.053408 4.369149 24 Ag 6.178494 6.891813 8.737710 4.369149 3.053408 25 Ag 6.891813 6.178494 6.923869 6.891813 4.318170 26 Ag 8.737710 6.923869 6.178494 9.791829 6.891813 27 Ag 9.814417 11.168277 13.157250 6.178494 6.923869 28 Ag 9.303581 9.791829 11.168277 6.923869 6.178494 29 Ag 9.791829 9.303581 9.814417 8.737710 6.891813 30 Ag 11.168277 9.814417 9.303581 11.168277 8.737710 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.125087 0.000000 23 Ag 6.891813 9.791829 0.000000 24 Ag 4.318170 6.891813 3.125087 0.000000 25 Ag 3.053408 4.369149 6.178494 3.053408 0.000000 26 Ag 4.369149 3.053408 9.303581 6.178494 3.125087 27 Ag 8.737710 11.168277 3.125087 4.419540 6.923869 28 Ag 6.891813 8.737710 4.419540 3.125087 4.369149 29 Ag 6.178494 6.923869 6.923869 4.369149 3.125087 30 Ag 6.923869 6.178494 9.814417 6.923869 4.419540 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.814417 0.000000 28 Ag 6.923869 3.125087 0.000000 29 Ag 4.419540 6.178494 3.053408 0.000000 30 Ag 3.125087 9.303581 6.178494 3.125087 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.246123 2 47 10471001 1.526704 1.526704 2.902498 3 47 10471001 -1.526704 1.526704 2.902498 4 47 10471001 1.526704 -1.526704 2.902498 5 47 10471001 -1.526704 -1.526704 2.902498 6 47 10471001 3.142319 3.142319 0.718703 7 47 10471001 0.000000 3.142319 0.718703 8 47 10471001 -3.142319 3.142319 0.718703 9 47 10471001 3.142319 0.000000 0.718703 10 47 10471001 0.000000 0.000000 0.718703 11 47 10471001 -3.142319 0.000000 0.718703 12 47 10471001 3.142319 -3.142319 0.718703 13 47 10471001 0.000000 -3.142319 0.718703 14 47 10471001 -3.142319 -3.142319 0.718703 15 47 10471001 4.651790 4.651790 -1.457777 16 47 10471001 4.651790 1.526704 -1.457777 17 47 10471001 4.651790 -1.526704 -1.457777 18 47 10471001 4.651790 -4.651790 -1.457777 19 47 10471001 1.526704 4.651790 -1.457777 20 47 10471001 1.526704 1.526704 -1.457777 21 47 10471001 1.526704 -1.526704 -1.457777 22 47 10471001 1.526704 -4.651790 -1.457777 23 47 10471001 -1.526704 4.651790 -1.457777 24 47 10471001 -1.526704 1.526704 -1.457777 25 47 10471001 -1.526704 -1.526704 -1.457777 26 47 10471001 -1.526704 -4.651790 -1.457777 27 47 10471001 -4.651790 4.651790 -1.457777 28 47 10471001 -4.651790 1.526704 -1.457777 29 47 10471001 -4.651790 -1.526704 -1.457777 30 47 10471001 -4.651790 -4.651790 -1.457777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131243 0.0131243 0.0090796 Leave Link 202 at Mon Jul 28 17:48:11 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15809.1639965687 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 17:48:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27167 LenP2D= 95166. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 17:49:47 2008, MaxMem= 1009254400 cpu: 147.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 17:49:58 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (E) (E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?H) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?J) (?F) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?J) (?K) (?J) (?K) (?F) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?F) (?J) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?K) (?K) (?J) (?J) (?F) (?K) (?K) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29690.0817693219 Leave Link 401 at Mon Jul 28 17:51:08 2008, MaxMem= 1009254400 cpu: 116.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28282294472 DIIS: error= 8.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28282294472 IErMin= 1 ErrMin= 8.90D-04 ErrMax= 8.90D-04 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=4.19D-02 OVMax= 2.74D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.00D-04 CP: 9.99D-01 E= -4347.28292362730 Delta-E= -0.000100682584 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28292362730 IErMin= 2 ErrMin= 7.57D-05 ErrMax= 7.57D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.102D+01 Coeff: -0.184D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=1.99D-02 DE=-1.01D-04 OVMax= 1.69D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.18D-05 CP: 9.99D-01 1.08D+00 E= -4347.28293231059 Delta-E= -0.000008683288 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28293231059 IErMin= 3 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.415D+00 0.603D+00 Coeff: -0.176D-01 0.415D+00 0.603D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=9.37D-04 DE=-8.68D-06 OVMax= 5.96D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.99D-01 1.08D+00 1.01D+00 E= -4347.28293530540 Delta-E= -0.000002994806 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28293530540 IErMin= 4 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.166D+00 0.143D+00 0.102D+01 Coeff: 0.592D-03-0.166D+00 0.143D+00 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.55D-03 DE=-2.99D-06 OVMax= 7.46D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.41D-06 CP: 9.99D-01 1.09D+00 1.11D+00 1.06D+00 E= -4347.28293668036 Delta-E= -0.000001374960 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28293668036 IErMin= 5 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.118D+00-0.652D-01 0.303D+00 0.878D+00 Coeff: 0.273D-02-0.118D+00-0.652D-01 0.303D+00 0.878D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=1.72D-04 DE=-1.37D-06 OVMax= 3.97D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 9.99D-01 1.09D+00 1.13D+00 1.21D+00 1.33D+00 E= -4347.28293700628 Delta-E= -0.000000325927 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28293700628 IErMin= 6 ErrMin= 6.90D-06 ErrMax= 6.90D-06 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-04 0.377D-01-0.326D-01-0.215D+00-0.300D-01 0.124D+01 Coeff: -0.743D-04 0.377D-01-0.326D-01-0.215D+00-0.300D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=6.75D-04 DE=-3.26D-07 OVMax= 2.93D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 7.93D-07 CP: 9.99D-01 1.09D+00 1.11D+00 1.25D+00 1.69D+00 CP: 1.47D+00 E= -4347.28293710514 Delta-E= -0.000000098862 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28293710514 IErMin= 7 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-03 0.387D-01 0.486D-02-0.119D+00-0.180D+00 0.255D+00 Coeff-Com: 0.100D+01 Coeff: -0.715D-03 0.387D-01 0.486D-02-0.119D+00-0.180D+00 0.255D+00 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.56D-04 DE=-9.89D-08 OVMax= 1.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 9.99D-01 1.09D+00 1.10D+00 1.25D+00 1.81D+00 CP: 1.71D+00 1.62D+00 E= -4347.28293713007 Delta-E= -0.000000024924 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28293713007 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04-0.666D-02 0.766D-02 0.419D-01-0.130D-01-0.255D+00 Coeff-Com: 0.111D+00 0.111D+01 Coeff: -0.207D-04-0.666D-02 0.766D-02 0.419D-01-0.130D-01-0.255D+00 Coeff: 0.111D+00 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=1.74D-05 DE=-2.49D-08 OVMax= 6.20D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 9.99D-01 1.09D+00 1.10D+00 1.26D+00 1.85D+00 CP: 1.76D+00 1.97D+00 1.24D+00 E= -4347.28293713392 Delta-E= -0.000000003853 Rises=F Damp=F DIIS: error= 6.94D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28293713392 IErMin= 9 ErrMin= 6.94D-07 ErrMax= 6.94D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.122D-01 0.173D-02 0.466D-01 0.427D-01-0.153D+00 Coeff-Com: -0.250D+00 0.503D+00 0.821D+00 Coeff: 0.167D-03-0.122D-01 0.173D-02 0.466D-01 0.427D-01-0.153D+00 Coeff: -0.250D+00 0.503D+00 0.821D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=4.24D-05 DE=-3.85D-09 OVMax= 3.37D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 9.99D-01 1.09D+00 1.10D+00 1.26D+00 1.86D+00 CP: 1.79D+00 2.10D+00 1.58D+00 1.08D+00 E= -4347.28293714528 Delta-E= -0.000000011358 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28293714528 IErMin=10 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-04-0.469D-03-0.127D-02-0.261D-02 0.566D-02 0.396D-01 Coeff-Com: -0.561D-01-0.200D+00 0.157D+00 0.106D+01 Coeff: 0.380D-04-0.469D-03-0.127D-02-0.261D-02 0.566D-02 0.396D-01 Coeff: -0.561D-01-0.200D+00 0.157D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.42D-05 DE=-1.14D-08 OVMax= 1.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.12D+00 1.66D+00 1.38D+00 1.37D+00 E= -4347.28293714209 Delta-E= 0.000000003191 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28293714528 IErMin=11 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.368D-02-0.599D-03-0.145D-01-0.112D-01 0.457D-01 Coeff-Com: 0.695D-01-0.169D+00-0.183D+00 0.578D-01 0.120D+01 Coeff: -0.480D-04 0.368D-02-0.599D-03-0.145D-01-0.112D-01 0.457D-01 Coeff: 0.695D-01-0.169D+00-0.183D+00 0.578D-01 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=4.23D-06 DE= 3.19D-09 OVMax= 1.14D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.12D+00 1.68D+00 1.51D+00 1.74D+00 CP: 1.58D+00 E= -4347.28293714834 Delta-E= -0.000000006246 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28293714834 IErMin=12 ErrMin= 6.97D-08 ErrMax= 6.97D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 6.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-05 0.184D-03 0.295D-03 0.816D-04-0.107D-02-0.851D-02 Coeff-Com: 0.131D-01 0.359D-01-0.316D-01-0.246D+00 0.821D-01 0.116D+01 Coeff: -0.872D-05 0.184D-03 0.295D-03 0.816D-04-0.107D-02-0.851D-02 Coeff: 0.131D-01 0.359D-01-0.316D-01-0.246D+00 0.821D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=4.27D-06 DE=-6.25D-09 OVMax= 5.23D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.12D+00 1.69D+00 1.56D+00 1.86D+00 CP: 1.92D+00 1.60D+00 E= -4347.28293714601 Delta-E= 0.000000002321 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28293714834 IErMin=13 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-05-0.747D-03 0.204D-03 0.295D-02 0.225D-02-0.995D-02 Coeff-Com: -0.143D-01 0.421D-01 0.371D-01-0.420D-01-0.271D+00 0.193D+00 Coeff-Com: 0.106D+01 Coeff: 0.928D-05-0.747D-03 0.204D-03 0.295D-02 0.225D-02-0.995D-02 Coeff: -0.143D-01 0.421D-01 0.371D-01-0.420D-01-0.271D+00 0.193D+00 Coeff: 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.75D-06 DE= 2.32D-09 OVMax= 2.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.13D+00 1.69D+00 1.56D+00 1.89D+00 CP: 2.06D+00 1.94D+00 1.29D+00 E= -4347.28293712355 Delta-E= 0.000000022461 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.28293714834 IErMin=14 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 6.95D-14 BMatP= 2.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05-0.559D-04-0.399D-04 0.113D-04 0.373D-03 0.117D-02 Coeff-Com: -0.253D-02-0.540D-02 0.414D-02 0.528D-01-0.344D-01-0.208D+00 Coeff-Com: 0.202D-01 0.117D+01 Coeff: 0.195D-05-0.559D-04-0.399D-04 0.113D-04 0.373D-03 0.117D-02 Coeff: -0.253D-02-0.540D-02 0.414D-02 0.528D-01-0.344D-01-0.208D+00 Coeff: 0.202D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.20D-09 MaxDP=8.34D-07 DE= 2.25D-08 OVMax= 1.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 3.10D-09 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.13D+00 1.69D+00 1.56D+00 1.89D+00 CP: 2.10D+00 2.08D+00 1.54D+00 1.59D+00 E= -4347.28293711912 Delta-E= 0.000000004435 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.28293714834 IErMin=15 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 2.45D-14 BMatP= 6.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05 0.183D-03-0.567D-04-0.750D-03-0.446D-03 0.242D-02 Coeff-Com: 0.357D-02-0.111D-01-0.106D-01 0.178D-01 0.682D-01-0.666D-01 Coeff-Com: -0.281D+00 0.106D+00 0.117D+01 Coeff: -0.228D-05 0.183D-03-0.567D-04-0.750D-03-0.446D-03 0.242D-02 Coeff: 0.357D-02-0.111D-01-0.106D-01 0.178D-01 0.682D-01-0.666D-01 Coeff: -0.281D+00 0.106D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=4.10D-07 DE= 4.43D-09 OVMax= 7.09D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.79D-09 CP: 9.99D-01 1.09D+00 1.10D+00 1.27D+00 1.86D+00 CP: 1.80D+00 2.13D+00 1.69D+00 1.56D+00 1.90D+00 CP: 2.10D+00 2.13D+00 1.66D+00 1.98D+00 1.68D+00 E= -4347.28293726478 Delta-E= -0.000000145661 Rises=F Damp=F DIIS: error= 6.96D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28293726478 IErMin=16 ErrMin= 6.96D-09 ErrMax= 6.96D-09 EMaxC= 1.00D-01 BMatC= 8.35D-15 BMatP= 2.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.96D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.203D-04 0.103D-04-0.390D-04-0.997D-04-0.234D-03 0.796D-03 Coeff-Com: 0.112D-02-0.244D-02-0.138D-01 0.132D-01 0.581D-01-0.313D-01 Coeff-Com: -0.314D+00-0.448D-01 0.133D+01 Coeff: 0.203D-04 0.103D-04-0.390D-04-0.997D-04-0.234D-03 0.796D-03 Coeff: 0.112D-02-0.244D-02-0.138D-01 0.132D-01 0.581D-01-0.313D-01 Coeff: -0.314D+00-0.448D-01 0.133D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.10D-09 MaxDP=3.51D-07 DE=-1.46D-07 OVMax= 5.66D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28293726 A.U. after 16 cycles Convg = 0.7101D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635027916919D+03 PE=-4.104717049916D+04 EE= 1.925569564840D+04 Leave Link 502 at Mon Jul 28 19:10:13 2008, MaxMem= 1009254400 cpu: 9416.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27167 LenP2D= 95166. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 19:12:18 2008, MaxMem= 1009254400 cpu: 226.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 19:12:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 19:32:48 2008, MaxMem= 1009254400 cpu: 2405.9 (Enter /share/apps//g03/l716.exe) Dipole = 2.01794137D-12 3.09796633D-12-3.99132253D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004332715 2 47 -0.003270679 -0.006995689 -0.001344657 3 47 -0.003270679 0.006995689 -0.001344657 4 47 0.003270679 -0.006995689 -0.001344657 5 47 0.003270679 0.006995689 -0.001344657 6 47 0.001193845 0.000889454 -0.001619467 7 47 0.000018264 0.000000000 0.001177398 8 47 0.001193845 -0.000889454 -0.001619467 9 47 0.000000000 -0.000968015 0.001123876 10 47 0.000000000 0.000000000 0.006410137 11 47 0.000000000 0.000968015 0.001123876 12 47 -0.001193845 0.000889454 -0.001619467 13 47 -0.000018264 0.000000000 0.001177398 14 47 -0.001193845 -0.000889454 -0.001619467 15 47 0.002032958 -0.000256374 -0.000665370 16 47 0.003000578 -0.002812314 -0.001494489 17 47 -0.003000578 -0.002812314 -0.001494489 18 47 -0.002032958 -0.000256374 -0.000665370 19 47 0.002409024 0.000367626 -0.000357299 20 47 0.004494088 -0.000349397 0.001644931 21 47 -0.004494088 -0.000349397 0.001644931 22 47 -0.002409024 0.000367626 -0.000357299 23 47 0.002409024 -0.000367626 -0.000357299 24 47 0.004494088 0.000349397 0.001644931 25 47 -0.004494088 0.000349397 0.001644931 26 47 -0.002409024 -0.000367626 -0.000357299 27 47 0.002032958 0.000256374 -0.000665370 28 47 0.003000578 0.002812314 -0.001494489 29 47 -0.003000578 0.002812314 -0.001494489 30 47 -0.002032958 0.000256374 -0.000665370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995689 RMS 0.002457835 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004333( 61) 2 Ag -0.003271( 2) -0.006996( 32) -0.001345( 62) 3 Ag -0.003271( 3) 0.006996( 33) -0.001345( 63) 4 Ag 0.003271( 4) -0.006996( 34) -0.001345( 64) 5 Ag 0.003271( 5) 0.006996( 35) -0.001345( 65) 6 Ag 0.001194( 6) 0.000889( 36) -0.001619( 66) 7 Ag 0.000018( 7) 0.000000( 37) 0.001177( 67) 8 Ag 0.001194( 8) -0.000889( 38) -0.001619( 68) 9 Ag 0.000000( 9) -0.000968( 39) 0.001124( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006410( 70) 11 Ag 0.000000( 11) 0.000968( 41) 0.001124( 71) 12 Ag -0.001194( 12) 0.000889( 42) -0.001619( 72) 13 Ag -0.000018( 13) 0.000000( 43) 0.001177( 73) 14 Ag -0.001194( 14) -0.000889( 44) -0.001619( 74) 15 Ag 0.002033( 15) -0.000256( 45) -0.000665( 75) 16 Ag 0.003001( 16) -0.002812( 46) -0.001494( 76) 17 Ag -0.003001( 17) -0.002812( 47) -0.001494( 77) 18 Ag -0.002033( 18) -0.000256( 48) -0.000665( 78) 19 Ag 0.002409( 19) 0.000368( 49) -0.000357( 79) 20 Ag 0.004494( 20) -0.000349( 50) 0.001645( 80) 21 Ag -0.004494( 21) -0.000349( 51) 0.001645( 81) 22 Ag -0.002409( 22) 0.000368( 52) -0.000357( 82) 23 Ag 0.002409( 23) -0.000368( 53) -0.000357( 83) 24 Ag 0.004494( 24) 0.000349( 54) 0.001645( 84) 25 Ag -0.004494( 25) 0.000349( 55) 0.001645( 85) 26 Ag -0.002409( 26) -0.000368( 56) -0.000357( 86) 27 Ag 0.002033( 27) 0.000256( 57) -0.000665( 87) 28 Ag 0.003001( 28) 0.002812( 58) -0.001494( 88) 29 Ag -0.003001( 29) 0.002812( 59) -0.001494( 89) 30 Ag -0.002033( 30) 0.000256( 60) -0.000665( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006995689 RMS 0.002457835 Leave Link 716 at Mon Jul 28 19:33:08 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 20 21 22 23 24 25 Trust test= 1.13D+00 RLast= 8.77D-02 DXMaxT set to 3.60D-01 The second derivative matrix: a x b y d a 6.86872 x 0.31002 1.63326 b -3.75116 0.17555 3.18462 y -0.84633 -2.22140 -0.76670 4.28563 d -0.47579 0.56429 -0.65020 0.40196 2.06773 c 0.01654 1.31575 0.81104 -2.59937 -0.14469 c c 1.67888 Eigenvalues --- 0.01094 0.18904 0.27368 2.61960 7.38086 Eigenvalues --- 9.24474 RFO step: Lambda=-4.30084772D-05. Quartic linear search produced a step of 0.26280. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88505 0.01101 -0.00090 0.00124 0.00034 2.88539 x 4.42881 -0.00538 0.00396 -0.00564 -0.00168 4.42712 b 5.93812 -0.00643 -0.00383 0.00062 -0.00321 5.93491 y 8.55558 0.00453 0.01258 -0.00791 0.00467 8.56025 d 8.79061 -0.00549 -0.00386 0.00018 -0.00368 8.78693 c 12.66854 -0.00349 0.01808 -0.01055 0.00753 12.67607 Item Value Threshold Converged? Maximum Force 0.011014 0.000450 NO RMS Force 0.006513 0.000300 NO Maximum Displacement 0.007531 0.001800 NO RMS Displacement 0.004189 0.001200 NO Predicted change in Energy=-2.278130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 19:33:25 2008, MaxMem= 1009254400 cpu: 11.1 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.526884 -1.526884 2.342734 3 3 Ag 0 -1.526884 1.526884 2.342734 4 4 Ag 0 1.526884 -1.526884 2.342734 5 5 Ag 0 1.526884 1.526884 2.342734 6 6 Ag 0 -3.140621 -3.140621 4.529891 7 7 Ag 0 -3.140621 0.000000 4.529891 8 8 Ag 0 -3.140621 3.140621 4.529891 9 9 Ag 0 0.000000 -3.140621 4.529891 10 10 Ag 0 0.000000 0.000000 4.529891 11 11 Ag 0 0.000000 3.140621 4.529891 12 12 Ag 0 3.140621 -3.140621 4.529891 13 13 Ag 0 3.140621 0.000000 4.529891 14 14 Ag 0 3.140621 3.140621 4.529891 15 15 Ag 0 -4.649843 -4.649843 6.707886 16 16 Ag 0 -1.526884 -4.649843 6.707886 17 17 Ag 0 1.526884 -4.649843 6.707886 18 18 Ag 0 4.649843 -4.649843 6.707886 19 19 Ag 0 -4.649843 -1.526884 6.707886 20 20 Ag 0 -1.526884 -1.526884 6.707886 21 21 Ag 0 1.526884 -1.526884 6.707886 22 22 Ag 0 4.649843 -1.526884 6.707886 23 23 Ag 0 -4.649843 1.526884 6.707886 24 24 Ag 0 -1.526884 1.526884 6.707886 25 25 Ag 0 1.526884 1.526884 6.707886 26 26 Ag 0 4.649843 1.526884 6.707886 27 27 Ag 0 -4.649843 4.649843 6.707886 28 28 Ag 0 -1.526884 4.649843 6.707886 29 29 Ag 0 1.526884 4.649843 6.707886 30 30 Ag 0 4.649843 4.649843 6.707886 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.526884 -1.526884 2.342734 3 47 10471001 -1.526884 1.526884 2.342734 4 47 10471001 1.526884 -1.526884 2.342734 5 47 10471001 1.526884 1.526884 2.342734 6 47 10471001 -3.140621 -3.140621 4.529891 7 47 10471001 -3.140621 0.000000 4.529891 8 47 10471001 -3.140621 3.140621 4.529891 9 47 10471001 0.000000 -3.140621 4.529891 10 47 10471001 0.000000 0.000000 4.529891 11 47 10471001 0.000000 3.140621 4.529891 12 47 10471001 3.140621 -3.140621 4.529891 13 47 10471001 3.140621 0.000000 4.529891 14 47 10471001 3.140621 3.140621 4.529891 15 47 10471001 -4.649843 -4.649843 6.707886 16 47 10471001 -1.526884 -4.649843 6.707886 17 47 10471001 1.526884 -4.649843 6.707886 18 47 10471001 4.649843 -4.649843 6.707886 19 47 10471001 -4.649843 -1.526884 6.707886 20 47 10471001 -1.526884 -1.526884 6.707886 21 47 10471001 1.526884 -1.526884 6.707886 22 47 10471001 4.649843 -1.526884 6.707886 23 47 10471001 -4.649843 1.526884 6.707886 24 47 10471001 -1.526884 1.526884 6.707886 25 47 10471001 1.526884 1.526884 6.707886 26 47 10471001 4.649843 1.526884 6.707886 27 47 10471001 -4.649843 4.649843 6.707886 28 47 10471001 -1.526884 4.649843 6.707886 29 47 10471001 1.526884 4.649843 6.707886 30 47 10471001 4.649843 4.649843 6.707886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.186087 0.000000 3 Ag 3.186087 3.053768 0.000000 4 Ag 3.186087 3.053768 4.318679 0.000000 5 Ag 3.186087 4.318679 3.053768 3.053768 0.000000 6 Ag 6.344046 3.161005 5.401241 5.401241 6.953766 7 Ag 5.512115 3.117560 3.117560 5.375931 5.375931 8 Ag 6.344046 5.401241 3.161005 6.953766 5.401241 9 Ag 5.512115 3.117560 5.375931 3.117560 5.375931 10 Ag 4.529891 3.073501 3.073501 3.073501 3.073501 11 Ag 5.512115 5.375931 3.117560 5.375931 3.117560 12 Ag 6.344046 5.401241 6.953766 3.161005 5.401241 13 Ag 5.512115 5.375931 5.375931 3.117560 3.117560 14 Ag 6.344046 6.953766 5.401241 5.401241 3.161005 15 Ag 9.393498 6.209694 8.182871 8.182871 9.765165 16 Ag 8.303502 5.367255 7.563498 6.175186 8.156715 17 Ag 8.303502 6.175186 8.156715 5.367255 7.563498 18 Ag 9.393498 8.182871 9.765165 6.209694 8.182871 19 Ag 8.303502 5.367255 6.175186 7.563498 8.156715 20 Ag 7.046877 4.365152 5.327293 5.327293 6.140484 21 Ag 7.046877 5.327293 6.140484 4.365152 5.327293 22 Ag 8.303502 7.563498 8.156715 5.367255 6.175186 23 Ag 8.303502 6.175186 5.367255 8.156715 7.563498 24 Ag 7.046877 5.327293 4.365152 6.140484 5.327293 25 Ag 7.046877 6.140484 5.327293 5.327293 4.365152 26 Ag 8.303502 8.156715 7.563498 6.175186 5.367255 27 Ag 9.393498 8.182871 6.209694 9.765165 8.182871 28 Ag 8.303502 7.563498 5.367255 8.156715 6.175186 29 Ag 8.303502 8.156715 6.175186 7.563498 5.367255 30 Ag 9.393498 9.765165 8.182871 8.182871 6.209694 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.140621 0.000000 8 Ag 6.281242 3.140621 0.000000 9 Ag 3.140621 4.441509 7.022642 0.000000 10 Ag 4.441509 3.140621 4.441509 3.140621 0.000000 11 Ag 7.022642 4.441509 3.140621 6.281242 3.140621 12 Ag 6.281242 7.022642 8.883017 3.140621 4.441509 13 Ag 7.022642 6.281242 7.022642 4.441509 3.140621 14 Ag 8.883017 7.022642 6.281242 7.022642 4.441509 15 Ag 3.049453 5.351864 8.228775 5.351864 6.927174 16 Ag 3.102508 5.382271 8.248583 3.058232 5.356871 17 Ag 5.367216 6.939041 9.339196 3.058232 5.356871 18 Ag 8.228775 9.330382 11.230597 5.351864 6.927174 19 Ag 3.102508 3.058232 5.367216 5.382271 5.356871 20 Ag 3.154672 3.111138 5.397537 3.111138 3.066987 21 Ag 5.397537 5.372209 6.950889 3.111138 3.066987 22 Ag 8.248583 8.232032 9.339196 5.382271 5.356871 23 Ag 5.367216 3.058232 3.102508 6.939041 5.356871 24 Ag 5.397537 3.111138 3.154672 5.372209 3.066987 25 Ag 6.950889 5.372209 5.397537 5.372209 3.066987 26 Ag 9.339196 8.232032 8.248583 6.939041 5.356871 27 Ag 8.228775 5.351864 3.049453 9.330382 6.927174 28 Ag 8.248583 5.382271 3.102508 8.232032 5.356871 29 Ag 9.339196 6.939041 5.367216 8.232032 5.356871 30 Ag 11.230597 9.330382 8.228775 9.330382 6.927174 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.022642 0.000000 13 Ag 4.441509 3.140621 0.000000 14 Ag 3.140621 6.281242 3.140621 0.000000 15 Ag 9.330382 8.228775 9.330382 11.230597 0.000000 16 Ag 8.232032 5.367216 6.939041 9.339196 3.122959 17 Ag 8.232032 3.102508 5.382271 8.248583 6.176727 18 Ag 9.330382 3.049453 5.351864 8.228775 9.299686 19 Ag 6.939041 8.248583 8.232032 9.339196 3.122959 20 Ag 5.372209 5.397537 5.372209 6.950889 4.416531 21 Ag 5.372209 3.154672 3.111138 5.397537 6.921331 22 Ag 6.939041 3.102508 3.058232 5.367216 9.810047 23 Ag 5.382271 9.339196 8.232032 8.248583 6.176727 24 Ag 3.111138 6.950889 5.372209 5.397537 6.921331 25 Ag 3.111138 5.397537 3.111138 3.154672 8.735210 26 Ag 5.382271 5.367216 3.058232 3.102508 11.164054 27 Ag 5.351864 11.230597 9.330382 8.228775 9.299686 28 Ag 3.058232 9.339196 6.939041 5.367216 9.810047 29 Ag 3.058232 8.248583 5.382271 3.102508 11.164054 30 Ag 5.351864 8.228775 5.351864 3.049453 13.151741 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.053768 0.000000 18 Ag 6.176727 3.122959 0.000000 19 Ag 4.416531 6.921331 9.810047 0.000000 20 Ag 3.122959 4.367879 6.921331 3.122959 0.000000 21 Ag 4.367879 3.122959 4.416531 6.176727 3.053768 22 Ag 6.921331 4.416531 3.122959 9.299686 6.176727 23 Ag 6.921331 8.735210 11.164054 3.053768 4.367879 24 Ag 6.176727 6.890388 8.735210 4.367879 3.053768 25 Ag 6.890388 6.176727 6.921331 6.890388 4.318679 26 Ag 8.735210 6.921331 6.176727 9.788240 6.890388 27 Ag 9.810047 11.164054 13.151741 6.176727 6.921331 28 Ag 9.299686 9.788240 11.164054 6.921331 6.176727 29 Ag 9.788240 9.299686 9.810047 8.735210 6.890388 30 Ag 11.164054 9.810047 9.299686 11.164054 8.735210 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.122959 0.000000 23 Ag 6.890388 9.788240 0.000000 24 Ag 4.318679 6.890388 3.122959 0.000000 25 Ag 3.053768 4.367879 6.176727 3.053768 0.000000 26 Ag 4.367879 3.053768 9.299686 6.176727 3.122959 27 Ag 8.735210 11.164054 3.122959 4.416531 6.921331 28 Ag 6.890388 8.735210 4.416531 3.122959 4.367879 29 Ag 6.176727 6.921331 6.921331 4.367879 3.122959 30 Ag 6.921331 6.176727 9.810047 6.921331 4.416531 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.810047 0.000000 28 Ag 6.921331 3.122959 0.000000 29 Ag 4.416531 6.176727 3.053768 0.000000 30 Ag 3.122959 9.299686 6.176727 3.122959 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.248871 2 47 10471001 1.526884 1.526884 2.906137 3 47 10471001 -1.526884 1.526884 2.906137 4 47 10471001 1.526884 -1.526884 2.906137 5 47 10471001 -1.526884 -1.526884 2.906137 6 47 10471001 3.140621 3.140621 0.718980 7 47 10471001 0.000000 3.140621 0.718980 8 47 10471001 -3.140621 3.140621 0.718980 9 47 10471001 3.140621 0.000000 0.718980 10 47 10471001 0.000000 0.000000 0.718980 11 47 10471001 -3.140621 0.000000 0.718980 12 47 10471001 3.140621 -3.140621 0.718980 13 47 10471001 0.000000 -3.140621 0.718980 14 47 10471001 -3.140621 -3.140621 0.718980 15 47 10471001 4.649843 4.649843 -1.459015 16 47 10471001 4.649843 1.526884 -1.459015 17 47 10471001 4.649843 -1.526884 -1.459015 18 47 10471001 4.649843 -4.649843 -1.459015 19 47 10471001 1.526884 4.649843 -1.459015 20 47 10471001 1.526884 1.526884 -1.459015 21 47 10471001 1.526884 -1.526884 -1.459015 22 47 10471001 1.526884 -4.649843 -1.459015 23 47 10471001 -1.526884 4.649843 -1.459015 24 47 10471001 -1.526884 1.526884 -1.459015 25 47 10471001 -1.526884 -1.526884 -1.459015 26 47 10471001 -1.526884 -4.649843 -1.459015 27 47 10471001 -4.649843 4.649843 -1.459015 28 47 10471001 -4.649843 1.526884 -1.459015 29 47 10471001 -4.649843 -1.526884 -1.459015 30 47 10471001 -4.649843 -4.649843 -1.459015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131253 0.0131253 0.0090867 Leave Link 202 at Mon Jul 28 19:33:36 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15810.6266904639 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 19:33:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27167 LenP2D= 95154. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 19:35:12 2008, MaxMem= 1009254400 cpu: 147.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 19:35:23 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?E) (?C) (?D) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (E) (E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?E) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?F) (?H) (?G) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?F) (?J) (?K) (?K) (?J) (?F) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?K) (?J) (?K) (?J) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Mon Jul 28 19:35:45 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28297848322 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28297848322 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 5.08D-06 BMatP= 5.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=5.81D-03 OVMax= 5.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -4347.28298245525 Delta-E= -0.000003972029 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28298245525 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 5.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.102D+01 Coeff: -0.236D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=3.62D-03 DE=-3.97D-06 OVMax= 3.51D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 8.37D-06 CP: 1.00D+00 1.15D+00 E= -4347.28298281769 Delta-E= -0.000000362437 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28298281769 IErMin= 3 ErrMin= 8.03D-06 ErrMax= 8.03D-06 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 7.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.368D+00 0.650D+00 Coeff: -0.175D-01 0.368D+00 0.650D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.57D-04 DE=-3.62D-07 OVMax= 1.10D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.18D+00 1.02D+00 E= -4347.28298292755 Delta-E= -0.000000109863 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28298292755 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.198D+00 0.205D+00 0.991D+00 Coeff: 0.179D-02-0.198D+00 0.205D+00 0.991D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.30D-04 DE=-1.10D-07 OVMax= 1.81D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.19D+00 1.16D+00 1.15D+00 E= -4347.28298299162 Delta-E= -0.000000064068 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28298299162 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.106D+00-0.673D-01 0.235D+00 0.935D+00 Coeff: 0.300D-02-0.106D+00-0.673D-01 0.235D+00 0.935D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=3.26D-05 DE=-6.41D-08 OVMax= 9.85D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.20D+00 1.18D+00 1.35D+00 1.37D+00 E= -4347.28298301414 Delta-E= -0.000000022519 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28298301414 IErMin= 6 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.498D-01-0.561D-01-0.254D+00-0.897D-02 0.127D+01 Coeff: -0.204D-03 0.498D-01-0.561D-01-0.254D+00-0.897D-02 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=1.23D-04 DE=-2.25D-08 OVMax= 8.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.19D+00 1.17D+00 1.45D+00 1.81D+00 CP: 1.57D+00 E= -4347.28298302646 Delta-E= -0.000000012325 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28298302646 IErMin= 7 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03 0.408D-01 0.678D-03-0.120D+00-0.200D+00 0.275D+00 Coeff-Com: 0.100D+01 Coeff: -0.832D-03 0.408D-01 0.678D-03-0.120D+00-0.200D+00 0.275D+00 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=2.50D-05 DE=-1.23D-08 OVMax= 3.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 9.84D-08 CP: 1.00D+00 1.19D+00 1.16D+00 1.47D+00 1.95D+00 CP: 1.91D+00 1.50D+00 E= -4347.28298302914 Delta-E= -0.000000002674 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28298302914 IErMin= 8 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 9.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.978D-02 0.145D-01 0.516D-01-0.317D-01-0.247D+00 Coeff-Com: 0.107D+00 0.112D+01 Coeff: 0.157D-04-0.978D-02 0.145D-01 0.516D-01-0.317D-01-0.247D+00 Coeff: 0.107D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=4.40D-06 DE=-2.67D-09 OVMax= 1.74D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 6.92D-08 CP: 1.00D+00 1.20D+00 1.16D+00 1.49D+00 2.00D+00 CP: 1.99D+00 1.86D+00 1.26D+00 E= -4347.28298304079 Delta-E= -0.000000011656 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28298304079 IErMin= 9 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.144D-01 0.488D-02 0.513D-01 0.461D-01-0.152D+00 Coeff-Com: -0.265D+00 0.465D+00 0.864D+00 Coeff: 0.233D-03-0.144D-01 0.488D-02 0.513D-01 0.461D-01-0.152D+00 Coeff: -0.265D+00 0.465D+00 0.864D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=6.98D-06 DE=-1.17D-08 OVMax= 9.99D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.20D+00 1.16D+00 1.49D+00 2.01D+00 CP: 2.04D+00 1.97D+00 1.61D+00 1.25D+00 E= -4347.28298304839 Delta-E= -0.000000007592 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28298304839 IErMin=10 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 8.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-04 0.866D-04-0.262D-02-0.521D-02 0.101D-01 0.430D-01 Coeff-Com: -0.629D-01-0.229D+00 0.192D+00 0.105D+01 Coeff: 0.411D-04 0.866D-04-0.262D-02-0.521D-02 0.101D-01 0.430D-01 Coeff: -0.629D-01-0.229D+00 0.192D+00 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=2.50D-06 DE=-7.59D-09 OVMax= 6.45D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.20D+00 1.16D+00 1.50D+00 2.02D+00 CP: 2.05D+00 2.00D+00 1.69D+00 1.75D+00 1.53D+00 E= -4347.28298305133 Delta-E= -0.000000002939 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28298305133 IErMin=11 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.592D-02-0.275D-02-0.218D-01-0.146D-01 0.693D-01 Coeff-Com: 0.915D-01-0.237D+00-0.264D+00 0.136D+00 0.124D+01 Coeff: -0.855D-04 0.592D-02-0.275D-02-0.218D-01-0.146D-01 0.693D-01 Coeff: 0.915D-01-0.237D+00-0.264D+00 0.136D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=4.17D-06 DE=-2.94D-09 OVMax= 6.40D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 9.18D-09 CP: 1.00D+00 1.20D+00 1.16D+00 1.50D+00 2.03D+00 CP: 2.06D+00 2.01D+00 1.73D+00 2.10D+00 2.16D+00 CP: 1.78D+00 E= -4347.28298305826 Delta-E= -0.000000006938 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28298305826 IErMin=12 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 7.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.866D-03 0.959D-03 0.466D-02-0.313D-03-0.221D-01 Coeff-Com: 0.188D-02 0.965D-01-0.227D-02-0.387D+00-0.568D-01 0.137D+01 Coeff: 0.182D-05-0.866D-03 0.959D-03 0.466D-02-0.313D-03-0.221D-01 Coeff: 0.188D-02 0.965D-01-0.227D-02-0.387D+00-0.568D-01 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.02D-06 DE=-6.94D-09 OVMax= 4.55D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 6.08D-09 CP: 1.00D+00 1.20D+00 1.16D+00 1.50D+00 2.03D+00 CP: 2.06D+00 2.02D+00 1.74D+00 2.32D+00 2.48D+00 CP: 2.46D+00 1.90D+00 E= -4347.28298307072 Delta-E= -0.000000012453 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28298307072 IErMin=13 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 8.58D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.184D-02 0.717D-03 0.697D-02 0.470D-02-0.193D-01 Coeff-Com: -0.339D-01 0.749D-01 0.102D+00-0.677D-01-0.411D+00-0.110D-01 Coeff-Com: 0.136D+01 Coeff: 0.270D-04-0.184D-02 0.717D-03 0.697D-02 0.470D-02-0.193D-01 Coeff: -0.339D-01 0.749D-01 0.102D+00-0.677D-01-0.411D+00-0.110D-01 Coeff: 0.136D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.54D-06 DE=-1.25D-08 OVMax= 3.15D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.69D-09 CP: 1.00D+00 1.20D+00 1.16D+00 1.50D+00 2.03D+00 CP: 2.06D+00 2.03D+00 1.74D+00 2.44D+00 2.65D+00 CP: 2.86D+00 2.63D+00 1.81D+00 E= -4347.28298307288 Delta-E= -0.000000002165 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28298307288 IErMin=14 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 3.00D-14 BMatP= 8.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-05 0.585D-03-0.599D-03-0.256D-02-0.662D-03 0.117D-01 Coeff-Com: 0.446D-02-0.502D-01-0.160D-01 0.166D+00 0.782D-01-0.582D+00 Coeff-Com: -0.563D-01 0.145D+01 Coeff: -0.429D-05 0.585D-03-0.599D-03-0.256D-02-0.662D-03 0.117D-01 Coeff: 0.446D-02-0.502D-01-0.160D-01 0.166D+00 0.782D-01-0.582D+00 Coeff: -0.563D-01 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.56D-06 DE=-2.16D-09 OVMax= 2.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.40D-09 CP: 1.00D+00 1.20D+00 1.16D+00 1.50D+00 2.04D+00 CP: 2.06D+00 2.03D+00 1.75D+00 2.51D+00 2.78D+00 CP: 3.00D+00 3.00D+00 2.60D+00 1.65D+00 E= -4347.28298314244 Delta-E= -0.000000069555 Rises=F Damp=F DIIS: error= 4.85D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28298314244 IErMin=15 ErrMin= 4.85D-09 ErrMax= 4.85D-09 EMaxC= 1.00D-01 BMatC= 6.27D-15 BMatP= 3.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-05 0.608D-03-0.344D-03-0.229D-02-0.133D-02 0.755D-02 Coeff-Com: 0.906D-02-0.298D-01-0.273D-01 0.481D-01 0.126D+00-0.119D+00 Coeff-Com: -0.326D+00 0.160D+00 0.115D+01 Coeff: -0.814D-05 0.608D-03-0.344D-03-0.229D-02-0.133D-02 0.755D-02 Coeff: 0.906D-02-0.298D-01-0.273D-01 0.481D-01 0.126D+00-0.119D+00 Coeff: -0.326D+00 0.160D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=8.23D-07 DE=-6.96D-08 OVMax= 8.42D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28298314 A.U. after 15 cycles Convg = 0.5289D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635027253188D+03 PE=-4.105009173524D+04 EE= 1.925715480845D+04 Leave Link 502 at Mon Jul 28 20:47:55 2008, MaxMem= 1009254400 cpu: 8594.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27167 LenP2D= 95154. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 20:49:59 2008, MaxMem= 1009254400 cpu: 224.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 20:50:10 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 21:10:24 2008, MaxMem= 1009254400 cpu: 2393.4 (Enter /share/apps//g03/l716.exe) Dipole = 9.09494702D-13-4.77484718D-12-3.94075029D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004315729 2 47 -0.003240367 -0.006969321 -0.001248082 3 47 -0.003240367 0.006969321 -0.001248082 4 47 0.003240367 -0.006969321 -0.001248082 5 47 0.003240367 0.006969321 -0.001248082 6 47 0.001168087 0.000868901 -0.001643016 7 47 0.000014415 0.000000000 0.001164401 8 47 0.001168087 -0.000868901 -0.001643016 9 47 0.000000000 -0.000967863 0.001110693 10 47 0.000000000 0.000000000 0.006348537 11 47 0.000000000 0.000967863 0.001110693 12 47 -0.001168087 0.000868901 -0.001643016 13 47 -0.000014415 0.000000000 0.001164401 14 47 -0.001168087 -0.000868901 -0.001643016 15 47 0.002004610 -0.000292799 -0.000659966 16 47 0.003039119 -0.002840514 -0.001503661 17 47 -0.003039119 -0.002840514 -0.001503661 18 47 -0.002004610 -0.000292799 -0.000659966 19 47 0.002394129 0.000403489 -0.000374214 20 47 0.004534302 -0.000285750 0.001625325 21 47 -0.004534302 -0.000285750 0.001625325 22 47 -0.002394129 0.000403489 -0.000374214 23 47 0.002394129 -0.000403489 -0.000374214 24 47 0.004534302 0.000285750 0.001625325 25 47 -0.004534302 0.000285750 0.001625325 26 47 -0.002394129 -0.000403489 -0.000374214 27 47 0.002004610 0.000292799 -0.000659966 28 47 0.003039119 0.002840514 -0.001503661 29 47 -0.003039119 0.002840514 -0.001503661 30 47 -0.002004610 0.000292799 -0.000659966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969321 RMS 0.002452817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004316( 61) 2 Ag -0.003240( 2) -0.006969( 32) -0.001248( 62) 3 Ag -0.003240( 3) 0.006969( 33) -0.001248( 63) 4 Ag 0.003240( 4) -0.006969( 34) -0.001248( 64) 5 Ag 0.003240( 5) 0.006969( 35) -0.001248( 65) 6 Ag 0.001168( 6) 0.000869( 36) -0.001643( 66) 7 Ag 0.000014( 7) 0.000000( 37) 0.001164( 67) 8 Ag 0.001168( 8) -0.000869( 38) -0.001643( 68) 9 Ag 0.000000( 9) -0.000968( 39) 0.001111( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006349( 70) 11 Ag 0.000000( 11) 0.000968( 41) 0.001111( 71) 12 Ag -0.001168( 12) 0.000869( 42) -0.001643( 72) 13 Ag -0.000014( 13) 0.000000( 43) 0.001164( 73) 14 Ag -0.001168( 14) -0.000869( 44) -0.001643( 74) 15 Ag 0.002005( 15) -0.000293( 45) -0.000660( 75) 16 Ag 0.003039( 16) -0.002841( 46) -0.001504( 76) 17 Ag -0.003039( 17) -0.002841( 47) -0.001504( 77) 18 Ag -0.002005( 18) -0.000293( 48) -0.000660( 78) 19 Ag 0.002394( 19) 0.000403( 49) -0.000374( 79) 20 Ag 0.004534( 20) -0.000286( 50) 0.001625( 80) 21 Ag -0.004534( 21) -0.000286( 51) 0.001625( 81) 22 Ag -0.002394( 22) 0.000403( 52) -0.000374( 82) 23 Ag 0.002394( 23) -0.000403( 53) -0.000374( 83) 24 Ag 0.004534( 24) 0.000286( 54) 0.001625( 84) 25 Ag -0.004534( 25) 0.000286( 55) 0.001625( 85) 26 Ag -0.002394( 26) -0.000403( 56) -0.000374( 86) 27 Ag 0.002005( 27) 0.000293( 57) -0.000660( 87) 28 Ag 0.003039( 28) 0.002841( 58) -0.001504( 88) 29 Ag -0.003039( 29) 0.002841( 59) -0.001504( 89) 30 Ag -0.002005( 30) 0.000293( 60) -0.000660( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006969321 RMS 0.002452817 Leave Link 716 at Mon Jul 28 21:10:36 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 20 21 22 23 24 25 26 Trust test= 2.01D+00 RLast= 1.03D-02 DXMaxT set to 3.60D-01 The second derivative matrix: a x b y d a 6.82817 x 0.40367 1.55022 b -3.57951 0.04506 2.98969 y -1.11855 -2.05742 -0.53722 4.06518 d -0.28421 0.43222 -0.84031 0.60979 1.88783 c -0.40504 1.49578 1.01247 -2.67434 -0.00167 c c 2.01231 Eigenvalues --- -0.06260 0.16494 0.27104 2.50097 7.32283 Eigenvalues --- 9.13622 RFO step: Lambda=-6.26463674D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.360) exceeded in Quadratic search. -- Step size scaled by 0.010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88539 0.01007 0.00068 0.01341 0.01409 2.89948 x 4.42712 -0.00499 -0.00337 -0.01599 -0.01936 4.40777 b 5.93491 -0.00624 -0.00642 0.10327 0.09686 6.03177 y 8.56025 0.00433 0.00934 -0.18256 -0.17322 8.38703 d 8.78693 -0.00506 -0.00736 0.10682 0.09946 8.88639 c 12.67607 -0.00365 0.01506 -0.27149 -0.25643 12.41964 Item Value Threshold Converged? Maximum Force 0.010074 0.000450 NO RMS Force 0.006097 0.000300 NO Maximum Displacement 0.256426 0.001800 NO RMS Displacement 0.138808 0.001200 NO Predicted change in Energy=-2.911566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 21:10:50 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.534339 -1.534339 2.332490 3 3 Ag 0 -1.534339 1.534339 2.332490 4 4 Ag 0 1.534339 -1.534339 2.332490 5 5 Ag 0 1.534339 1.534339 2.332490 6 6 Ag 0 -3.191875 -3.191875 4.438226 7 7 Ag 0 -3.191875 0.000000 4.438226 8 8 Ag 0 -3.191875 3.191875 4.438226 9 9 Ag 0 0.000000 -3.191875 4.438226 10 10 Ag 0 0.000000 0.000000 4.438226 11 11 Ag 0 0.000000 3.191875 4.438226 12 12 Ag 0 3.191875 -3.191875 4.438226 13 13 Ag 0 3.191875 0.000000 4.438226 14 14 Ag 0 3.191875 3.191875 4.438226 15 15 Ag 0 -4.702473 -4.702473 6.572191 16 16 Ag 0 -1.534339 -4.702473 6.572191 17 17 Ag 0 1.534339 -4.702473 6.572191 18 18 Ag 0 4.702473 -4.702473 6.572191 19 19 Ag 0 -4.702473 -1.534339 6.572191 20 20 Ag 0 -1.534339 -1.534339 6.572191 21 21 Ag 0 1.534339 -1.534339 6.572191 22 22 Ag 0 4.702473 -1.534339 6.572191 23 23 Ag 0 -4.702473 1.534339 6.572191 24 24 Ag 0 -1.534339 1.534339 6.572191 25 25 Ag 0 1.534339 1.534339 6.572191 26 26 Ag 0 4.702473 1.534339 6.572191 27 27 Ag 0 -4.702473 4.702473 6.572191 28 28 Ag 0 -1.534339 4.702473 6.572191 29 29 Ag 0 1.534339 4.702473 6.572191 30 30 Ag 0 4.702473 4.702473 6.572191 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.534339 -1.534339 2.332490 3 47 10471001 -1.534339 1.534339 2.332490 4 47 10471001 1.534339 -1.534339 2.332490 5 47 10471001 1.534339 1.534339 2.332490 6 47 10471001 -3.191875 -3.191875 4.438226 7 47 10471001 -3.191875 0.000000 4.438226 8 47 10471001 -3.191875 3.191875 4.438226 9 47 10471001 0.000000 -3.191875 4.438226 10 47 10471001 0.000000 0.000000 4.438226 11 47 10471001 0.000000 3.191875 4.438226 12 47 10471001 3.191875 -3.191875 4.438226 13 47 10471001 3.191875 0.000000 4.438226 14 47 10471001 3.191875 3.191875 4.438226 15 47 10471001 -4.702473 -4.702473 6.572191 16 47 10471001 -1.534339 -4.702473 6.572191 17 47 10471001 1.534339 -4.702473 6.572191 18 47 10471001 4.702473 -4.702473 6.572191 19 47 10471001 -4.702473 -1.534339 6.572191 20 47 10471001 -1.534339 -1.534339 6.572191 21 47 10471001 1.534339 -1.534339 6.572191 22 47 10471001 4.702473 -1.534339 6.572191 23 47 10471001 -4.702473 1.534339 6.572191 24 47 10471001 -1.534339 1.534339 6.572191 25 47 10471001 1.534339 1.534339 6.572191 26 47 10471001 4.702473 1.534339 6.572191 27 47 10471001 -4.702473 4.702473 6.572191 28 47 10471001 -1.534339 4.702473 6.572191 29 47 10471001 1.534339 4.702473 6.572191 30 47 10471001 4.702473 4.702473 6.572191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.185734 0.000000 3 Ag 3.185734 3.068677 0.000000 4 Ag 3.185734 3.068677 4.339765 0.000000 5 Ag 3.185734 4.339765 3.068677 3.068677 0.000000 6 Ag 6.330402 3.151028 5.433107 5.433107 7.007733 7 Ag 5.466801 3.088000 3.088000 5.396797 5.396797 8 Ag 6.330402 5.433107 3.151028 7.007733 5.433107 9 Ag 5.466801 3.088000 5.396797 3.088000 5.396797 10 Ag 4.438226 3.023659 3.023659 3.023659 3.023659 11 Ag 5.466801 5.396797 3.088000 5.396797 3.088000 12 Ag 6.330402 5.433107 7.007733 3.151028 5.433107 13 Ag 5.466801 5.396797 5.396797 3.088000 3.088000 14 Ag 6.330402 7.007733 5.433107 5.433107 3.151028 15 Ag 9.349877 6.168404 8.179851 8.179851 9.786250 16 Ag 8.225639 5.292649 7.541411 6.117918 8.141846 17 Ag 8.225639 6.117918 8.141846 5.292649 7.541411 18 Ag 9.349877 8.179851 9.786250 6.168404 8.179851 19 Ag 8.225639 5.292649 6.117918 7.541411 8.141846 20 Ag 6.921133 4.239701 5.233722 5.233722 6.067011 21 Ag 6.921133 5.233722 6.067011 4.239701 5.233722 22 Ag 8.225639 7.541411 8.141846 5.292649 6.117918 23 Ag 8.225639 6.117918 5.292649 8.141846 7.541411 24 Ag 6.921133 5.233722 4.239701 6.067011 5.233722 25 Ag 6.921133 6.067011 5.233722 5.233722 4.239701 26 Ag 8.225639 8.141846 7.541411 6.117918 5.292649 27 Ag 9.349877 8.179851 6.168404 9.786250 8.179851 28 Ag 8.225639 7.541411 5.292649 8.141846 6.117918 29 Ag 8.225639 8.141846 6.117918 7.541411 5.292649 30 Ag 9.349877 9.786250 8.179851 8.179851 6.168404 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.191875 0.000000 8 Ag 6.383751 3.191875 0.000000 9 Ag 3.191875 4.513993 7.137250 0.000000 10 Ag 4.513993 3.191875 4.513993 3.191875 0.000000 11 Ag 7.137250 4.513993 3.191875 6.383751 3.191875 12 Ag 6.383751 7.137250 9.027987 3.191875 4.513993 13 Ag 7.137250 6.383751 7.137250 4.513993 3.191875 14 Ag 9.027987 7.137250 6.383751 7.137250 4.513993 15 Ag 3.019539 5.380424 8.316035 5.380424 6.984290 16 Ag 3.095665 5.423512 8.343978 3.031486 5.387138 17 Ag 5.401186 7.000297 9.445191 3.031486 5.387138 18 Ag 8.316035 9.433334 11.366410 5.380424 6.984290 19 Ag 3.095665 3.031486 5.401186 5.423512 5.387138 20 Ag 3.169962 3.107319 5.444110 3.107319 3.043386 21 Ag 5.444110 5.407874 7.016267 3.107319 3.043386 22 Ag 8.343978 8.320381 9.445191 5.423512 5.387138 23 Ag 5.401186 3.031486 3.095665 7.000297 5.387138 24 Ag 5.444110 3.107319 3.169962 5.407874 3.043386 25 Ag 7.016267 5.407874 5.444110 5.407874 3.043386 26 Ag 9.445191 8.320381 8.343978 7.000297 5.387138 27 Ag 8.316035 5.380424 3.019539 9.433334 6.984290 28 Ag 8.343978 5.423512 3.095665 8.320381 5.387138 29 Ag 9.445191 7.000297 5.401186 8.320381 5.387138 30 Ag 11.366410 9.433334 8.316035 9.433334 6.984290 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.137250 0.000000 13 Ag 4.513993 3.191875 0.000000 14 Ag 3.191875 6.383751 3.191875 0.000000 15 Ag 9.433334 8.316035 9.433334 11.366410 0.000000 16 Ag 8.320381 5.401186 7.000297 9.445191 3.168134 17 Ag 8.320381 3.095665 5.423512 8.343978 6.236811 18 Ag 9.433334 3.019539 5.380424 8.316035 9.404945 19 Ag 7.000297 8.343978 8.320381 9.445191 3.168134 20 Ag 5.407874 5.444110 5.407874 7.016267 4.480418 21 Ag 5.407874 3.169962 3.107319 5.444110 6.995348 22 Ag 7.000297 3.095665 3.031486 5.401186 9.924216 23 Ag 5.423512 9.445191 8.320381 8.343978 6.236811 24 Ag 3.107319 7.016267 5.407874 5.444110 6.995348 25 Ag 3.107319 5.444110 3.107319 3.169962 8.820183 26 Ag 5.423512 5.401186 3.031486 3.095665 11.284982 27 Ag 5.380424 11.366410 9.433334 8.316035 9.404945 28 Ag 3.031486 9.445191 7.000297 5.401186 9.924216 29 Ag 3.031486 8.343978 5.423512 3.095665 11.284982 30 Ag 5.380424 8.316035 5.380424 3.019539 13.300601 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.068677 0.000000 18 Ag 6.236811 3.168134 0.000000 19 Ag 4.480418 6.995348 9.924216 0.000000 20 Ag 3.168134 4.410652 6.995348 3.168134 0.000000 21 Ag 4.410652 3.168134 4.480418 6.236811 3.068677 22 Ag 6.995348 4.480418 3.168134 9.404945 6.236811 23 Ag 6.995348 8.820183 11.284982 3.068677 4.410652 24 Ag 6.236811 6.950870 8.820183 4.410652 3.068677 25 Ag 6.950870 6.236811 6.995348 6.950870 4.339765 26 Ag 8.820183 6.995348 6.236811 9.892916 6.950870 27 Ag 9.924216 11.284982 13.300601 6.236811 6.995348 28 Ag 9.404945 9.892916 11.284982 6.995348 6.236811 29 Ag 9.892916 9.404945 9.924216 8.820183 6.950870 30 Ag 11.284982 9.924216 9.404945 11.284982 8.820183 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.168134 0.000000 23 Ag 6.950870 9.892916 0.000000 24 Ag 4.339765 6.950870 3.168134 0.000000 25 Ag 3.068677 4.410652 6.236811 3.068677 0.000000 26 Ag 4.410652 3.068677 9.404945 6.236811 3.168134 27 Ag 8.820183 11.284982 3.168134 4.480418 6.995348 28 Ag 6.950870 8.820183 4.480418 3.168134 4.410652 29 Ag 6.236811 6.995348 6.995348 4.410652 3.168134 30 Ag 6.995348 6.236811 9.924216 6.995348 4.480418 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.924216 0.000000 28 Ag 6.995348 3.168134 0.000000 29 Ag 4.480418 6.236811 3.068677 0.000000 30 Ag 3.168134 9.404945 6.236811 3.168134 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.147635 2 47 10471001 1.534339 1.534339 2.815145 3 47 10471001 -1.534339 1.534339 2.815145 4 47 10471001 1.534339 -1.534339 2.815145 5 47 10471001 -1.534339 -1.534339 2.815145 6 47 10471001 3.191875 3.191875 0.709409 7 47 10471001 0.000000 3.191875 0.709409 8 47 10471001 -3.191875 3.191875 0.709409 9 47 10471001 3.191875 0.000000 0.709409 10 47 10471001 0.000000 0.000000 0.709409 11 47 10471001 -3.191875 0.000000 0.709409 12 47 10471001 3.191875 -3.191875 0.709409 13 47 10471001 0.000000 -3.191875 0.709409 14 47 10471001 -3.191875 -3.191875 0.709409 15 47 10471001 4.702473 4.702473 -1.424556 16 47 10471001 4.702473 1.534339 -1.424556 17 47 10471001 4.702473 -1.534339 -1.424556 18 47 10471001 4.702473 -4.702473 -1.424556 19 47 10471001 1.534339 4.702473 -1.424556 20 47 10471001 1.534339 1.534339 -1.424556 21 47 10471001 1.534339 -1.534339 -1.424556 22 47 10471001 1.534339 -4.702473 -1.424556 23 47 10471001 -1.534339 4.702473 -1.424556 24 47 10471001 -1.534339 1.534339 -1.424556 25 47 10471001 -1.534339 -1.534339 -1.424556 26 47 10471001 -1.534339 -4.702473 -1.424556 27 47 10471001 -4.702473 4.702473 -1.424556 28 47 10471001 -4.702473 1.534339 -1.424556 29 47 10471001 -4.702473 -1.534339 -1.424556 30 47 10471001 -4.702473 -4.702473 -1.424556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0130777 0.0130777 0.0088765 Leave Link 202 at Mon Jul 28 21:11:01 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15755.9756084451 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 21:11:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27107 LenP2D= 94898. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 21:12:40 2008, MaxMem= 1009254400 cpu: 150.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 21:12:51 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (E) (E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?F) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?F) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29768.4626464747 Leave Link 401 at Mon Jul 28 21:13:53 2008, MaxMem= 1009254400 cpu: 100.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.27800672318 DIIS: error= 4.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.27800672318 IErMin= 1 ErrMin= 4.72D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.142 Goal= None Shift= 0.000 GapD= 0.142 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.13D-04 MaxDP=5.74D-02 OVMax= 1.25D-02 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.03D-04 CP: 9.95D-01 E= -4347.28051654688 Delta-E= -0.002509823698 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28051654688 IErMin= 2 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: -0.313D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.103D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=1.12D-01 DE=-2.51D-03 OVMax= 8.39D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 9.96D-01 1.10D+00 E= -4347.28075910332 Delta-E= -0.000242556438 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28075910332 IErMin= 3 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 3.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.149D-01 0.227D+00 0.788D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01 0.227D+00 0.788D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=4.93D-03 DE=-2.43D-04 OVMax= 3.05D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.63D-05 CP: 9.95D-01 1.12D+00 1.02D+00 E= -4347.28081431531 Delta-E= -0.000055211989 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28081431531 IErMin= 4 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.214D-02-0.202D+00 0.325D+00 0.875D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.213D-02-0.202D+00 0.325D+00 0.875D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=9.90D-03 DE=-5.52D-05 OVMax= 4.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.96D-01 1.13D+00 1.13D+00 1.09D+00 E= -4347.28084729253 Delta-E= -0.000032977219 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28084729253 IErMin= 5 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.109D+00-0.373D-01 0.270D+00 0.873D+00 Coeff: 0.320D-02-0.109D+00-0.373D-01 0.270D+00 0.873D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=8.77D-04 DE=-3.30D-05 OVMax= 1.85D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 9.41D-06 CP: 9.96D-01 1.13D+00 1.13D+00 1.29D+00 1.31D+00 E= -4347.28085552557 Delta-E= -0.000008233048 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28085552557 IErMin= 6 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.522D-01-0.970D-01-0.206D+00 0.156D-01 0.124D+01 Coeff: -0.334D-03 0.522D-01-0.970D-01-0.206D+00 0.156D-01 0.124D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.75D-03 DE=-8.23D-06 OVMax= 1.58D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 9.96D-01 1.13D+00 1.11D+00 1.38D+00 1.71D+00 CP: 1.45D+00 E= -4347.28085838774 Delta-E= -0.000002862162 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28085838774 IErMin= 7 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-03 0.347D-01-0.159D-01-0.800D-01-0.184D+00 0.206D+00 Coeff-Com: 0.104D+01 Coeff: -0.819D-03 0.347D-01-0.159D-01-0.800D-01-0.184D+00 0.206D+00 Coeff: 0.104D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=8.95D-04 DE=-2.86D-06 OVMax= 6.45D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 9.96D-01 1.13D+00 1.10D+00 1.41D+00 1.83D+00 CP: 1.71D+00 1.54D+00 E= -4347.28085889572 Delta-E= -0.000000507986 Rises=F Damp=F DIIS: error= 5.58D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28085889572 IErMin= 8 ErrMin= 5.58D-06 ErrMax= 5.58D-06 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.143D-01 0.235D-01 0.511D-01-0.170D-02-0.260D+00 Coeff-Com: -0.666D-01 0.127D+01 Coeff: 0.138D-03-0.143D-01 0.235D-01 0.511D-01-0.170D-02-0.260D+00 Coeff: -0.666D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=2.60D-04 DE=-5.08D-07 OVMax= 3.47D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 9.42D-07 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.86D+00 CP: 1.77D+00 1.86D+00 1.52D+00 E= -4347.28085900615 Delta-E= -0.000000110431 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28085900615 IErMin= 9 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.102D-01 0.975D-02 0.284D-01 0.312D-01-0.982D-01 Coeff-Com: -0.232D+00 0.417D+00 0.854D+00 Coeff: 0.191D-03-0.102D-01 0.975D-02 0.284D-01 0.312D-01-0.982D-01 Coeff: -0.232D+00 0.417D+00 0.854D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.95D-04 DE=-1.10D-07 OVMax= 1.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 5.21D-07 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.79D+00 1.92D+00 1.78D+00 1.29D+00 E= -4347.28085901783 Delta-E= -0.000000011674 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28085901783 IErMin=10 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04 0.452D-03-0.283D-02-0.394D-02 0.472D-02 0.393D-01 Coeff-Com: -0.446D-01-0.200D+00 0.256D+00 0.951D+00 Coeff: 0.273D-04 0.452D-03-0.283D-02-0.394D-02 0.472D-02 0.393D-01 Coeff: -0.446D-01-0.200D+00 0.256D+00 0.951D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=3.67D-05 DE=-1.17D-08 OVMax= 7.61D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.80D+00 1.91D+00 1.88D+00 1.67D+00 1.23D+00 E= -4347.28085903295 Delta-E= -0.000000015119 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28085903295 IErMin=11 ErrMin= 8.84D-07 ErrMax= 8.84D-07 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-04 0.393D-02-0.469D-02-0.116D-01-0.902D-02 0.492D-01 Coeff-Com: 0.633D-01-0.213D+00-0.196D+00 0.314D+00 0.100D+01 Coeff: -0.602D-04 0.393D-02-0.469D-02-0.116D-01-0.902D-02 0.492D-01 Coeff: 0.633D-01-0.213D+00-0.196D+00 0.314D+00 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.68D-05 DE=-1.51D-08 OVMax= 4.75D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.80D+00 1.91D+00 1.92D+00 1.87D+00 1.60D+00 CP: 1.39D+00 E= -4347.28085901548 Delta-E= 0.000000017466 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.28085903295 IErMin=12 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-05 0.109D-04 0.449D-03 0.511D-03-0.150D-02-0.714D-02 Coeff-Com: 0.101D-01 0.371D-01-0.623D-01-0.215D+00 0.105D+00 0.113D+01 Coeff: -0.617D-05 0.109D-04 0.449D-03 0.511D-03-0.150D-02-0.714D-02 Coeff: 0.101D-01 0.371D-01-0.623D-01-0.215D+00 0.105D+00 0.113D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.86D-05 DE= 1.75D-08 OVMax= 2.15D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.80D+00 1.91D+00 1.93D+00 1.94D+00 1.69D+00 CP: 1.78D+00 1.47D+00 E= -4347.28085900679 Delta-E= 0.000000008687 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.28085903295 IErMin=13 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 6.84D-12 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.738D-03 0.933D-03 0.227D-02 0.151D-02-0.930D-02 Coeff-Com: -0.132D-01 0.495D-01 0.349D-01-0.104D+00-0.192D+00 0.171D+00 Coeff-Com: 0.106D+01 Coeff: 0.107D-04-0.738D-03 0.933D-03 0.227D-02 0.151D-02-0.930D-02 Coeff: -0.132D-01 0.495D-01 0.349D-01-0.104D+00-0.192D+00 0.171D+00 Coeff: 0.106D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=2.43D-06 DE= 8.69D-09 OVMax= 1.24D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.81D+00 1.91D+00 1.94D+00 1.96D+00 1.71D+00 CP: 1.92D+00 1.73D+00 1.33D+00 E= -4347.28085900290 Delta-E= 0.000000003893 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.28085903295 IErMin=14 ErrMin= 8.61D-08 ErrMax= 8.61D-08 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 6.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-06 0.102D-03-0.257D-03-0.397D-03 0.125D-03 0.303D-02 Coeff-Com: -0.697D-03-0.142D-01 0.870D-02 0.617D-01-0.817D-02-0.281D+00 Coeff-Com: -0.198D-01 0.125D+01 Coeff: -0.129D-06 0.102D-03-0.257D-03-0.397D-03 0.125D-03 0.303D-02 Coeff: -0.697D-03-0.142D-01 0.870D-02 0.617D-01-0.817D-02-0.281D+00 Coeff: -0.198D-01 0.125D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=3.48D-06 DE= 3.89D-09 OVMax= 9.75D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.81D+00 1.91D+00 1.94D+00 1.97D+00 1.71D+00 CP: 1.98D+00 1.84D+00 1.70D+00 1.84D+00 E= -4347.28085900034 Delta-E= 0.000000002561 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.28085903295 IErMin=15 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 8.43D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.257D-03-0.369D-03-0.760D-03-0.434D-03 0.356D-02 Coeff-Com: 0.353D-02-0.173D-01-0.979D-02 0.412D-01 0.630D-01-0.105D+00 Coeff-Com: -0.277D+00 0.290D-01 0.127D+01 Coeff: -0.349D-05 0.257D-03-0.369D-03-0.760D-03-0.434D-03 0.356D-02 Coeff: 0.353D-02-0.173D-01-0.979D-02 0.412D-01 0.630D-01-0.105D+00 Coeff: -0.277D+00 0.290D-01 0.127D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=6.84D-06 DE= 2.56D-09 OVMax= 8.05D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 9.80D-09 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.81D+00 1.91D+00 1.94D+00 1.98D+00 1.71D+00 CP: 2.00D+00 1.88D+00 1.96D+00 2.59D+00 1.91D+00 E= -4347.28085899484 Delta-E= 0.000000005501 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.28085903295 IErMin=16 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 8.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-07-0.512D-04 0.111D-03 0.242D-03-0.124D-03-0.132D-02 Coeff-Com: -0.197D-03 0.783D-02-0.393D-02-0.335D-01 0.182D-02 0.128D+00 Coeff-Com: 0.626D-01-0.612D+00-0.176D+00 0.163D+01 Coeff: 0.518D-07-0.512D-04 0.111D-03 0.242D-03-0.124D-03-0.132D-02 Coeff: -0.197D-03 0.783D-02-0.393D-02-0.335D-01 0.182D-02 0.128D+00 Coeff: 0.626D-01-0.612D+00-0.176D+00 0.163D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=7.07D-06 DE= 5.50D-09 OVMax= 8.07D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 9.83D-09 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.81D+00 1.91D+00 1.95D+00 1.98D+00 1.71D+00 CP: 2.03D+00 1.90D+00 2.18D+00 3.00D+00 2.99D+00 CP: 2.31D+00 E= -4347.28085899541 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=11 EnMin= -4347.28085903295 IErMin=17 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 7.81D-14 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.788D-04 0.976D-04 0.225D-03 0.150D-03-0.869D-03 Coeff-Com: -0.128D-02 0.453D-02 0.394D-02-0.683D-02-0.223D-01 0.130D-01 Coeff-Com: 0.812D-01 0.760D-01-0.313D+00-0.356D+00 0.152D+01 Coeff: 0.124D-05-0.788D-04 0.976D-04 0.225D-03 0.150D-03-0.869D-03 Coeff: -0.128D-02 0.453D-02 0.394D-02-0.683D-02-0.223D-01 0.130D-01 Coeff: 0.812D-01 0.760D-01-0.313D+00-0.356D+00 0.152D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.91D-06 DE=-5.68D-10 OVMax= 3.98D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 9.96D-01 1.13D+00 1.10D+00 1.42D+00 1.87D+00 CP: 1.81D+00 1.90D+00 1.95D+00 1.99D+00 1.71D+00 CP: 2.04D+00 1.91D+00 2.28D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.08D+00 E= -4347.28085899854 Delta-E= -0.000000003136 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=11 EnMin= -4347.28085903295 IErMin=18 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 7.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.60D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.57D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.325D-05 0.353D-05 0.241D-04-0.687D-04-0.361D-03 0.509D-03 Coeff-Com: 0.280D-02 0.256D-03-0.151D-01-0.104D-01 0.787D-01 0.496D-01 Coeff-Com: -0.226D+00-0.192D+00 0.131D+01 Coeff: 0.325D-05 0.353D-05 0.241D-04-0.687D-04-0.361D-03 0.509D-03 Coeff: 0.280D-02 0.256D-03-0.151D-01-0.104D-01 0.787D-01 0.496D-01 Coeff: -0.226D+00-0.192D+00 0.131D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=9.35D-07 DE=-3.14D-09 OVMax= 1.21D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28085900 A.U. after 18 cycles Convg = 0.7442D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635049522605D+03 PE=-4.094097247075D+04 EE= 1.920266648070D+04 Leave Link 502 at Mon Jul 28 22:46:00 2008, MaxMem= 1009254400 cpu: 10965.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27107 LenP2D= 94898. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jul 28 22:48:13 2008, MaxMem= 1009254400 cpu: 242.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 28 22:48:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Mon Jul 28 23:08:37 2008, MaxMem= 1009254400 cpu: 2392.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.72848411D-12-5.59907676D-12-5.64836418D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004090341 2 47 -0.003467255 -0.007121949 -0.003167791 3 47 -0.003467255 0.007121949 -0.003167791 4 47 0.003467255 -0.007121949 -0.003167791 5 47 0.003467255 0.007121949 -0.003167791 6 47 0.001952310 0.001578895 -0.001513748 7 47 0.000254619 0.000000000 0.001409774 8 47 0.001952310 -0.001578895 -0.001513748 9 47 0.000000000 -0.000839797 0.001258142 10 47 0.000000000 0.000000000 0.007715374 11 47 0.000000000 0.000839797 0.001258142 12 47 -0.001952310 0.001578895 -0.001513748 13 47 -0.000254619 0.000000000 0.001409774 14 47 -0.001952310 -0.001578895 -0.001513748 15 47 0.002431817 0.000231034 -0.000577975 16 47 0.002752179 -0.002358856 -0.001116579 17 47 -0.002752179 -0.002358856 -0.001116579 18 47 -0.002431817 0.000231034 -0.000577975 19 47 0.002524461 0.000305529 0.000169173 20 47 0.004173904 -0.001087708 0.001921533 21 47 -0.004173904 -0.001087708 0.001921533 22 47 -0.002524461 0.000305529 0.000169173 23 47 0.002524461 -0.000305529 0.000169173 24 47 0.004173904 0.001087708 0.001921533 25 47 -0.004173904 0.001087708 0.001921533 26 47 -0.002524461 -0.000305529 0.000169173 27 47 0.002431817 -0.000231034 -0.000577975 28 47 0.002752179 0.002358856 -0.001116579 29 47 -0.002752179 0.002358856 -0.001116579 30 47 -0.002431817 -0.000231034 -0.000577975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715374 RMS 0.002599896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004090( 61) 2 Ag -0.003467( 2) -0.007122( 32) -0.003168( 62) 3 Ag -0.003467( 3) 0.007122( 33) -0.003168( 63) 4 Ag 0.003467( 4) -0.007122( 34) -0.003168( 64) 5 Ag 0.003467( 5) 0.007122( 35) -0.003168( 65) 6 Ag 0.001952( 6) 0.001579( 36) -0.001514( 66) 7 Ag 0.000255( 7) 0.000000( 37) 0.001410( 67) 8 Ag 0.001952( 8) -0.001579( 38) -0.001514( 68) 9 Ag 0.000000( 9) -0.000840( 39) 0.001258( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007715( 70) 11 Ag 0.000000( 11) 0.000840( 41) 0.001258( 71) 12 Ag -0.001952( 12) 0.001579( 42) -0.001514( 72) 13 Ag -0.000255( 13) 0.000000( 43) 0.001410( 73) 14 Ag -0.001952( 14) -0.001579( 44) -0.001514( 74) 15 Ag 0.002432( 15) 0.000231( 45) -0.000578( 75) 16 Ag 0.002752( 16) -0.002359( 46) -0.001117( 76) 17 Ag -0.002752( 17) -0.002359( 47) -0.001117( 77) 18 Ag -0.002432( 18) 0.000231( 48) -0.000578( 78) 19 Ag 0.002524( 19) 0.000306( 49) 0.000169( 79) 20 Ag 0.004174( 20) -0.001088( 50) 0.001922( 80) 21 Ag -0.004174( 21) -0.001088( 51) 0.001922( 81) 22 Ag -0.002524( 22) 0.000306( 52) 0.000169( 82) 23 Ag 0.002524( 23) -0.000306( 53) 0.000169( 83) 24 Ag 0.004174( 24) 0.001088( 54) 0.001922( 84) 25 Ag -0.004174( 25) 0.001088( 55) 0.001922( 85) 26 Ag -0.002524( 26) -0.000306( 56) 0.000169( 86) 27 Ag 0.002432( 27) -0.000231( 57) -0.000578( 87) 28 Ag 0.002752( 28) 0.002359( 58) -0.001117( 88) 29 Ag -0.002752( 29) 0.002359( 59) -0.001117( 89) 30 Ag -0.002432( 30) -0.000231( 60) -0.000578( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007715374 RMS 0.002599896 Leave Link 716 at Mon Jul 28 23:08:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 21 22 23 24 25 27 26 Trust test=-7.30D-01 RLast= 3.40D-01 DXMaxT set to 1.80D-01 The second derivative matrix: a x b y d a 6.85615 x 0.45179 1.49916 b -3.47109 -0.03781 2.86739 y -1.07124 -2.06230 -0.53274 4.10877 d -0.15586 0.34750 -0.95723 0.62444 1.78103 c -0.33393 1.42763 0.88691 -2.63942 -0.12849 c c 1.98503 Eigenvalues --- 0.02363 0.16081 0.24166 2.37639 7.25515 Eigenvalues --- 9.03988 RFO step: Lambda=-4.09395320D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.180) exceeded in Quadratic search. -- Step size scaled by 0.500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89948 0.01778 0.00000 -0.00835 -0.00835 2.89113 x 4.40777 -0.01267 0.00000 -0.00219 -0.00219 4.40558 b 6.03177 -0.01295 0.00000 -0.05671 -0.05671 5.97506 y 8.38703 0.00700 0.00000 0.08626 0.08626 8.47329 d 8.88639 -0.01131 0.00000 -0.05421 -0.05421 8.83218 c 12.41964 0.00158 0.00000 0.13681 0.13681 12.55645 Item Value Threshold Converged? Maximum Force 0.017781 0.000450 NO RMS Force 0.011719 0.000300 NO Maximum Displacement 0.136811 0.001800 NO RMS Displacement 0.073469 0.001200 NO Predicted change in Energy=-5.224247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 28 23:09:04 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.529918 -1.529918 2.331331 3 3 Ag 0 -1.529918 1.529918 2.331331 4 4 Ag 0 1.529918 -1.529918 2.331331 5 5 Ag 0 1.529918 1.529918 2.331331 6 6 Ag 0 -3.161868 -3.161868 4.483872 7 7 Ag 0 -3.161868 0.000000 4.483872 8 8 Ag 0 -3.161868 3.161868 4.483872 9 9 Ag 0 0.000000 -3.161868 4.483872 10 10 Ag 0 0.000000 0.000000 4.483872 11 11 Ag 0 0.000000 3.161868 4.483872 12 12 Ag 0 3.161868 -3.161868 4.483872 13 13 Ag 0 3.161868 0.000000 4.483872 14 14 Ag 0 3.161868 3.161868 4.483872 15 15 Ag 0 -4.673788 -4.673788 6.644588 16 16 Ag 0 -1.529918 -4.673788 6.644588 17 17 Ag 0 1.529918 -4.673788 6.644588 18 18 Ag 0 4.673788 -4.673788 6.644588 19 19 Ag 0 -4.673788 -1.529918 6.644588 20 20 Ag 0 -1.529918 -1.529918 6.644588 21 21 Ag 0 1.529918 -1.529918 6.644588 22 22 Ag 0 4.673788 -1.529918 6.644588 23 23 Ag 0 -4.673788 1.529918 6.644588 24 24 Ag 0 -1.529918 1.529918 6.644588 25 25 Ag 0 1.529918 1.529918 6.644588 26 26 Ag 0 4.673788 1.529918 6.644588 27 27 Ag 0 -4.673788 4.673788 6.644588 28 28 Ag 0 -1.529918 4.673788 6.644588 29 29 Ag 0 1.529918 4.673788 6.644588 30 30 Ag 0 4.673788 4.673788 6.644588 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.529918 -1.529918 2.331331 3 47 10471001 -1.529918 1.529918 2.331331 4 47 10471001 1.529918 -1.529918 2.331331 5 47 10471001 1.529918 1.529918 2.331331 6 47 10471001 -3.161868 -3.161868 4.483872 7 47 10471001 -3.161868 0.000000 4.483872 8 47 10471001 -3.161868 3.161868 4.483872 9 47 10471001 0.000000 -3.161868 4.483872 10 47 10471001 0.000000 0.000000 4.483872 11 47 10471001 0.000000 3.161868 4.483872 12 47 10471001 3.161868 -3.161868 4.483872 13 47 10471001 3.161868 0.000000 4.483872 14 47 10471001 3.161868 3.161868 4.483872 15 47 10471001 -4.673788 -4.673788 6.644588 16 47 10471001 -1.529918 -4.673788 6.644588 17 47 10471001 1.529918 -4.673788 6.644588 18 47 10471001 4.673788 -4.673788 6.644588 19 47 10471001 -4.673788 -1.529918 6.644588 20 47 10471001 -1.529918 -1.529918 6.644588 21 47 10471001 1.529918 -1.529918 6.644588 22 47 10471001 4.673788 -1.529918 6.644588 23 47 10471001 -4.673788 1.529918 6.644588 24 47 10471001 -1.529918 1.529918 6.644588 25 47 10471001 1.529918 1.529918 6.644588 26 47 10471001 4.673788 1.529918 6.644588 27 47 10471001 -4.673788 4.673788 6.644588 28 47 10471001 -1.529918 4.673788 6.644588 29 47 10471001 1.529918 4.673788 6.644588 30 47 10471001 4.673788 4.673788 6.644588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.180629 0.000000 3 Ag 3.180629 3.059836 0.000000 4 Ag 3.180629 3.059836 4.327262 0.000000 5 Ag 3.180629 4.327262 3.059836 3.059836 0.000000 6 Ag 6.332450 3.155939 5.413829 5.413829 6.975611 7 Ag 5.486576 3.104407 3.104407 5.383952 5.383952 8 Ag 6.332450 5.413829 3.155939 6.975611 5.413829 9 Ag 5.486576 3.104407 5.383952 3.104407 5.383952 10 Ag 4.483872 3.052005 3.052005 3.052005 3.052005 11 Ag 5.486576 5.383952 3.104407 5.383952 3.104407 12 Ag 6.332450 5.413829 6.975611 3.155939 5.413829 13 Ag 5.486576 5.383952 5.383952 3.104407 3.104407 14 Ag 6.332450 6.975611 5.413829 5.413829 3.155939 15 Ag 9.372254 6.194516 8.183769 8.183769 9.776304 16 Ag 8.266529 5.337425 7.555803 6.152292 8.151856 17 Ag 8.266529 6.152292 8.151856 5.337425 7.555803 18 Ag 9.372254 8.183769 9.776304 6.194516 8.183769 19 Ag 8.266529 5.337425 6.152292 7.555803 8.151856 20 Ag 6.987979 4.313257 5.288363 5.288363 6.109778 21 Ag 6.987979 5.288363 6.109778 4.313257 5.288363 22 Ag 8.266529 7.555803 8.151856 5.337425 6.152292 23 Ag 8.266529 6.152292 5.337425 8.151856 7.555803 24 Ag 6.987979 5.288363 4.313257 6.109778 5.288363 25 Ag 6.987979 6.109778 5.288363 5.288363 4.313257 26 Ag 8.266529 8.151856 7.555803 6.152292 5.337425 27 Ag 9.372254 8.183769 6.194516 9.776304 8.183769 28 Ag 8.266529 7.555803 5.337425 8.151856 6.152292 29 Ag 8.266529 8.151856 6.152292 7.555803 5.337425 30 Ag 9.372254 9.776304 8.183769 8.183769 6.194516 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.161868 0.000000 8 Ag 6.323736 3.161868 0.000000 9 Ag 3.161868 4.471556 7.070151 0.000000 10 Ag 4.471556 3.161868 4.471556 3.161868 0.000000 11 Ag 7.070151 4.471556 3.161868 6.323736 3.161868 12 Ag 6.323736 7.070151 8.943113 3.161868 4.471556 13 Ag 7.070151 6.323736 7.070151 4.471556 3.161868 14 Ag 8.943113 7.070151 6.323736 7.070151 4.471556 15 Ag 3.039819 5.366460 8.267533 5.366460 6.953940 16 Ag 3.101267 5.401504 8.290323 3.048810 5.371558 17 Ag 5.382142 6.966049 9.385044 3.048810 5.371558 18 Ag 8.267533 9.376060 11.289982 5.366460 6.953940 19 Ag 3.101267 3.048810 5.382142 5.401504 5.371558 20 Ag 3.161520 3.110081 5.417085 3.110081 3.057776 21 Ag 5.417085 5.387225 6.978137 3.110081 3.057776 22 Ag 8.290323 8.270843 9.385044 5.401504 5.371558 23 Ag 5.382142 3.048810 3.101267 6.966049 5.371558 24 Ag 5.417085 3.110081 3.161520 5.387225 3.057776 25 Ag 6.978137 5.387225 5.417085 5.387225 3.057776 26 Ag 9.385044 8.270843 8.290323 6.966049 5.371558 27 Ag 8.267533 5.366460 3.039819 9.376060 6.953940 28 Ag 8.290323 5.401504 3.101267 8.270843 5.371558 29 Ag 9.385044 6.966049 5.382142 8.270843 5.371558 30 Ag 11.289982 9.376060 8.267533 9.376060 6.953940 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.070151 0.000000 13 Ag 4.471556 3.161868 0.000000 14 Ag 3.161868 6.323736 3.161868 0.000000 15 Ag 9.376060 8.267533 9.376060 11.289982 0.000000 16 Ag 8.270843 5.382142 6.966049 9.385044 3.143870 17 Ag 8.270843 3.101267 5.401504 8.290323 6.203706 18 Ag 9.376060 3.039819 5.366460 8.267533 9.347576 19 Ag 6.966049 8.290323 8.270843 9.385044 3.143870 20 Ag 5.387225 5.417085 5.387225 6.978137 4.446104 21 Ag 5.387225 3.161520 3.110081 5.417085 6.954847 22 Ag 6.966049 3.101267 3.048810 5.382142 9.862104 23 Ag 5.401504 9.385044 8.270843 8.290323 6.203706 24 Ag 3.110081 6.978137 5.387225 5.417085 6.954847 25 Ag 3.110081 5.417085 3.110081 3.161520 8.773366 26 Ag 5.401504 5.382142 3.048810 3.101267 11.218875 27 Ag 5.366460 11.289982 9.376060 8.267533 9.347576 28 Ag 3.048810 9.385044 6.966049 5.382142 9.862104 29 Ag 3.048810 8.290323 5.401504 3.101267 11.218875 30 Ag 5.366460 8.267533 5.366460 3.039819 13.219469 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.059836 0.000000 18 Ag 6.203706 3.143870 0.000000 19 Ag 4.446104 6.954847 9.862104 0.000000 20 Ag 3.143870 4.387085 6.954847 3.143870 0.000000 21 Ag 4.387085 3.143870 4.446104 6.203706 3.059836 22 Ag 6.954847 4.446104 3.143870 9.347576 6.203706 23 Ag 6.954847 8.773366 11.218875 3.059836 4.387085 24 Ag 6.203706 6.917266 8.773366 4.387085 3.059836 25 Ag 6.917266 6.203706 6.954847 6.917266 4.327262 26 Ag 8.773366 6.954847 6.203706 9.835638 6.917266 27 Ag 9.862104 11.218875 13.219469 6.203706 6.954847 28 Ag 9.347576 9.835638 11.218875 6.954847 6.203706 29 Ag 9.835638 9.347576 9.862104 8.773366 6.917266 30 Ag 11.218875 9.862104 9.347576 11.218875 8.773366 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.143870 0.000000 23 Ag 6.917266 9.835638 0.000000 24 Ag 4.327262 6.917266 3.143870 0.000000 25 Ag 3.059836 4.387085 6.203706 3.059836 0.000000 26 Ag 4.387085 3.059836 9.347576 6.203706 3.143870 27 Ag 8.773366 11.218875 3.143870 4.446104 6.954847 28 Ag 6.917266 8.773366 4.446104 3.143870 4.387085 29 Ag 6.203706 6.954847 6.954847 4.387085 3.143870 30 Ag 6.954847 6.203706 9.862104 6.954847 4.446104 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.862104 0.000000 28 Ag 6.954847 3.143870 0.000000 29 Ag 4.446104 6.203706 3.059836 0.000000 30 Ag 3.143870 9.347576 6.203706 3.143870 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.199786 2 47 10471001 1.529918 1.529918 2.868455 3 47 10471001 -1.529918 1.529918 2.868455 4 47 10471001 1.529918 -1.529918 2.868455 5 47 10471001 -1.529918 -1.529918 2.868455 6 47 10471001 3.161868 3.161868 0.715914 7 47 10471001 0.000000 3.161868 0.715914 8 47 10471001 -3.161868 3.161868 0.715914 9 47 10471001 3.161868 0.000000 0.715914 10 47 10471001 0.000000 0.000000 0.715914 11 47 10471001 -3.161868 0.000000 0.715914 12 47 10471001 3.161868 -3.161868 0.715914 13 47 10471001 0.000000 -3.161868 0.715914 14 47 10471001 -3.161868 -3.161868 0.715914 15 47 10471001 4.673788 4.673788 -1.444802 16 47 10471001 4.673788 1.529918 -1.444802 17 47 10471001 4.673788 -1.529918 -1.444802 18 47 10471001 4.673788 -4.673788 -1.444802 19 47 10471001 1.529918 4.673788 -1.444802 20 47 10471001 1.529918 1.529918 -1.444802 21 47 10471001 1.529918 -1.529918 -1.444802 22 47 10471001 1.529918 -4.673788 -1.444802 23 47 10471001 -1.529918 4.673788 -1.444802 24 47 10471001 -1.529918 1.529918 -1.444802 25 47 10471001 -1.529918 -1.529918 -1.444802 26 47 10471001 -1.529918 -4.673788 -1.444802 27 47 10471001 -4.673788 4.673788 -1.444802 28 47 10471001 -4.673788 1.529918 -1.444802 29 47 10471001 -4.673788 -1.529918 -1.444802 30 47 10471001 -4.673788 -4.673788 -1.444802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131029 0.0131029 0.0089933 Leave Link 202 at Mon Jul 28 23:09:16 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15785.1940536676 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 28 23:09:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27139 LenP2D= 95144. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Mon Jul 28 23:10:53 2008, MaxMem= 1009254400 cpu: 148.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 28 23:11:04 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (?A) (B2) (?B) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?C) (?C) (?D) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?E) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?D) (?E) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?D) (?C) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?F) (?H) (?F) (?G) (?F) (?G) (?F) (?F) (?F) (?G) (?G) (?H) (?F) (?G) (?F) (?F) (?F) (?G) (?F) (?F) (?G) (?F) (?F) (?H) (?H) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?H) (?G) (?F) (?H) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?H) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?H) (?G) (?H) (?F) (?G) (?F) (?H) (?F) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?F) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?H) (?F) (?H) (?H) (?G) (?H) (?G) (?F) (?F) (?H) (?F) (?F) (?G) (?F) (?F) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?F) (?F) (?H) (?F) (?H) (?H) (?G) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?I) Virtual (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?J) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?G) (?I) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?J) (?I) (?J) (?J) (?G) (?I) (?G) (?I) (?G) (?I) (?J) (?G) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?G) (?I) (?J) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?G) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?J) (?I) (?I) (?I) (?I) (?I) (?G) (?G) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?J) (?J) (?I) (?I) (?J) (?G) (?I) (?G) (?I) (?I) (?I) (?J) (?J) (?G) (?G) (?G) (?I) (?G) (?I) (?I) (?I) (?I) (?I) (?J) (?G) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?G) (?G) (?G) (?I) (?I) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?I) (?I) (?G) (?J) (?J) (?G) (?G) (?I) (?I) (?G) (?J) (?G) (?I) (?J) (?I) (?J) (?G) (?G) (?I) (?I) (?G) (?I) (?I) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?G) (?I) (?J) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?J) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?G) (?J) (?I) (?I) (?G) (?J) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?G) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?G) (?I) (?I) (?J) (?G) (?I) (?G) (?I) (?J) (?G) (?J) (?J) (?I) (?I) (?J) (?G) (?G) (?I) (?I) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?G) (?I) (?I) (?J) (?I) (?I) (?G) (?J) (?J) (?G) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?G) (?I) (?I) (?J) (A1) (?I) (?I) (B1) (A1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (?I) (?I) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29725.4016532153 Leave Link 401 at Mon Jul 28 23:12:05 2008, MaxMem= 1009254400 cpu: 100.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28146961333 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28146961333 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 GapD= 0.125 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.01D-04 MaxDP=3.83D-02 OVMax= 7.68D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.99D-04 CP: 1.00D+00 E= -4347.28233595559 Delta-E= -0.000866342263 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28233595559 IErMin= 2 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 9.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: -0.292D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.292D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=6.66D-02 DE=-8.66D-04 OVMax= 5.20D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 1.08D+00 E= -4347.28241769727 Delta-E= -0.000081741677 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28241769727 IErMin= 3 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 6.49D-06 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.187D-01 0.340D+00 0.679D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.340D+00 0.679D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=3.13D-03 DE=-8.17D-05 OVMax= 1.62D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 1.10D+00 1.02D+00 E= -4347.28243878373 Delta-E= -0.000021086460 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28243878373 IErMin= 4 ErrMin= 9.44D-05 ErrMax= 9.44D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 6.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.210D+00 0.238D+00 0.970D+00 Coeff: 0.219D-02-0.210D+00 0.238D+00 0.970D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=5.56D-03 DE=-2.11D-05 OVMax= 2.53D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 1.10D+00 1.12D+00 1.13D+00 E= -4347.28245155453 Delta-E= -0.000012770797 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28245155453 IErMin= 5 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.112D+00-0.380D-01 0.266D+00 0.881D+00 Coeff: 0.325D-02-0.112D+00-0.380D-01 0.266D+00 0.881D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.50D-04 DE=-1.28D-05 OVMax= 1.20D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 5.74D-06 CP: 1.00D+00 1.11D+00 1.14D+00 1.28D+00 1.32D+00 E= -4347.28245439979 Delta-E= -0.000002845267 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28245439979 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.508D-01-0.724D-01-0.234D+00 0.229D-01 0.123D+01 Coeff: -0.234D-03 0.508D-01-0.724D-01-0.234D+00 0.229D-01 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.13D-03 DE=-2.85D-06 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.11D+00 1.11D+00 1.35D+00 1.72D+00 CP: 1.50D+00 E= -4347.28245546017 Delta-E= -0.000001060373 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28245546017 IErMin= 7 ErrMin= 6.31D-06 ErrMax= 6.31D-06 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.359D-01-0.110D-01-0.900D-01-0.167D+00 0.186D+00 Coeff-Com: 0.105D+01 Coeff: -0.833D-03 0.359D-01-0.110D-01-0.900D-01-0.167D+00 0.186D+00 Coeff: 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=5.01D-04 DE=-1.06D-06 OVMax= 4.28D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.11D+00 1.11D+00 1.37D+00 1.84D+00 CP: 1.77D+00 1.57D+00 E= -4347.28245565562 Delta-E= -0.000000195454 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28245565562 IErMin= 8 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.977D-02 0.161D-01 0.478D-01-0.284D-01-0.246D+00 Coeff-Com: 0.955D-01 0.113D+01 Coeff: 0.135D-04-0.977D-02 0.161D-01 0.478D-01-0.284D-01-0.246D+00 Coeff: 0.955D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=4.99D-05 DE=-1.95D-07 OVMax= 1.93D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 7.23D-07 CP: 1.00D+00 1.11D+00 1.11D+00 1.38D+00 1.87D+00 CP: 1.84D+00 1.89D+00 1.35D+00 E= -4347.28245569249 Delta-E= -0.000000036871 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28245569249 IErMin= 9 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.122D-01 0.901D-02 0.392D-01 0.297D-01-0.123D+00 Coeff-Com: -0.250D+00 0.484D+00 0.823D+00 Coeff: 0.210D-03-0.122D-01 0.901D-02 0.392D-01 0.297D-01-0.123D+00 Coeff: -0.250D+00 0.484D+00 0.823D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=1.39D-04 DE=-3.69D-08 OVMax= 9.27D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.11D+00 1.11D+00 1.38D+00 1.88D+00 CP: 1.88D+00 1.98D+00 1.67D+00 1.12D+00 E= -4347.28245570926 Delta-E= -0.000000016767 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28245570926 IErMin=10 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-04-0.530D-03-0.181D-02-0.194D-02 0.782D-02 0.348D-01 Coeff-Com: -0.677D-01-0.178D+00 0.204D+00 0.100D+01 Coeff: 0.503D-04-0.530D-03-0.181D-02-0.194D-02 0.782D-02 0.348D-01 Coeff: -0.677D-01-0.178D+00 0.204D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=2.60D-05 DE=-1.68D-08 OVMax= 5.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.11D+00 1.11D+00 1.38D+00 1.88D+00 CP: 1.89D+00 1.98D+00 1.76D+00 1.49D+00 1.36D+00 E= -4347.28245571005 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28245571005 IErMin=11 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-04 0.418D-02-0.352D-02-0.139D-01-0.858D-02 0.477D-01 Coeff-Com: 0.725D-01-0.198D+00-0.203D+00 0.139D+00 0.116D+01 Coeff: -0.636D-04 0.418D-02-0.352D-02-0.139D-01-0.858D-02 0.477D-01 Coeff: 0.725D-01-0.198D+00-0.203D+00 0.139D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=2.89D-05 DE=-7.97D-10 OVMax= 3.71D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 9.13D-08 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.88D+00 CP: 1.90D+00 1.98D+00 1.79D+00 1.69D+00 1.75D+00 CP: 1.59D+00 E= -4347.28245573204 Delta-E= -0.000000021988 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28245573204 IErMin=12 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05 0.663D-04 0.392D-03 0.482D-03-0.147D-02-0.767D-02 Coeff-Com: 0.113D-01 0.365D-01-0.276D-01-0.241D+00 0.549D-01 0.117D+01 Coeff: -0.794D-05 0.663D-04 0.392D-03 0.482D-03-0.147D-02-0.767D-02 Coeff: 0.113D-01 0.365D-01-0.276D-01-0.241D+00 0.549D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.53D-05 DE=-2.20D-08 OVMax= 2.13D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.98D+00 1.80D+00 1.78D+00 1.86D+00 CP: 2.04D+00 1.58D+00 E= -4347.28245574488 Delta-E= -0.000000012838 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28245574488 IErMin=13 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.881D-03 0.736D-03 0.305D-02 0.159D-02-0.948D-02 Coeff-Com: -0.170D-01 0.473D-01 0.502D-01-0.627D-01-0.267D+00 0.120D+00 Coeff-Com: 0.113D+01 Coeff: 0.132D-04-0.881D-03 0.736D-03 0.305D-02 0.159D-02-0.948D-02 Coeff: -0.170D-01 0.473D-01 0.502D-01-0.627D-01-0.267D+00 0.120D+00 Coeff: 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=4.14D-06 DE=-1.28D-08 OVMax= 1.33D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.98D+00 1.80D+00 1.81D+00 1.89D+00 CP: 2.23D+00 1.96D+00 1.49D+00 E= -4347.28245575143 Delta-E= -0.000000006545 Rises=F Damp=F DIIS: error= 6.83D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28245575143 IErMin=14 ErrMin= 6.83D-08 ErrMax= 6.83D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-06 0.183D-03-0.349D-03-0.769D-03 0.104D-03 0.485D-02 Coeff-Com: -0.259D-03-0.213D-01-0.148D-02 0.874D-01 0.274D-01-0.408D+00 Coeff-Com: -0.716D-01 0.138D+01 Coeff: -0.580D-06 0.183D-03-0.349D-03-0.769D-03 0.104D-03 0.485D-02 Coeff: -0.259D-03-0.213D-01-0.148D-02 0.874D-01 0.274D-01-0.408D+00 Coeff: -0.716D-01 0.138D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=5.40D-06 DE=-6.54D-09 OVMax= 1.13D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.97D+00 1.80D+00 1.83D+00 1.90D+00 CP: 2.34D+00 2.18D+00 2.09D+00 2.04D+00 E= -4347.28245575731 Delta-E= -0.000000005883 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28245575731 IErMin=15 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 6.09D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-05 0.364D-03-0.357D-03-0.122D-02-0.555D-03 0.424D-02 Coeff-Com: 0.601D-02-0.201D-01-0.178D-01 0.267D-01 0.116D+00-0.949D-01 Coeff-Com: -0.384D+00-0.208D-01 0.139D+01 Coeff: -0.522D-05 0.364D-03-0.357D-03-0.122D-02-0.555D-03 0.424D-02 Coeff: 0.601D-02-0.201D-01-0.178D-01 0.267D-01 0.116D+00-0.949D-01 Coeff: -0.384D+00-0.208D-01 0.139D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.66D-06 DE=-5.88D-09 OVMax= 8.81D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 8.60D-09 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.97D+00 1.80D+00 1.85D+00 1.91D+00 CP: 2.40D+00 2.30D+00 2.53D+00 2.98D+00 1.91D+00 E= -4347.28245576528 Delta-E= -0.000000007974 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28245576528 IErMin=16 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 6.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-06-0.375D-04 0.861D-04 0.241D-03-0.202D-03-0.133D-02 Coeff-Com: 0.392D-03 0.681D-02 0.885D-04-0.369D-01-0.834D-03 0.150D+00 Coeff-Com: 0.293D-01-0.559D+00-0.574D-02 0.142D+01 Coeff: -0.360D-06-0.375D-04 0.861D-04 0.241D-03-0.202D-03-0.133D-02 Coeff: 0.392D-03 0.681D-02 0.885D-04-0.369D-01-0.834D-03 0.150D+00 Coeff: 0.293D-01-0.559D+00-0.574D-02 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=5.11D-06 DE=-7.97D-09 OVMax= 6.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.97D+00 1.80D+00 1.86D+00 1.91D+00 CP: 2.44D+00 2.36D+00 2.81D+00 3.00D+00 2.70D+00 CP: 2.01D+00 E= -4347.28245577123 Delta-E= -0.000000005952 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4347.28245577123 IErMin=17 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 3.74D-14 BMatP= 2.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.101D-03 0.879D-04 0.337D-03 0.146D-03-0.101D-02 Coeff-Com: -0.174D-02 0.503D-02 0.477D-02-0.315D-02-0.317D-01 0.135D-01 Coeff-Com: 0.950D-01 0.465D-01-0.313D+00-0.211D+00 0.140D+01 Coeff: 0.158D-05-0.101D-03 0.879D-04 0.337D-03 0.146D-03-0.101D-02 Coeff: -0.174D-02 0.503D-02 0.477D-02-0.315D-02-0.317D-01 0.135D-01 Coeff: 0.950D-01 0.465D-01-0.313D+00-0.211D+00 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.73D-06 DE=-5.95D-09 OVMax= 2.28D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 3.07D-09 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.97D+00 1.80D+00 1.87D+00 1.92D+00 CP: 2.46D+00 2.39D+00 2.90D+00 3.00D+00 3.00D+00 CP: 2.57D+00 1.41D+00 E= -4347.28245576250 Delta-E= 0.000000008735 Rises=F Damp=F DIIS: error= 7.36D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4347.28245577123 IErMin=18 ErrMin= 7.36D-09 ErrMax= 7.36D-09 EMaxC= 1.00D-01 BMatC= 8.33D-15 BMatP= 3.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.69D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.35D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.43D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.244D-05 0.501D-05 0.201D-04-0.622D-04-0.334D-03 0.146D-03 Coeff-Com: 0.251D-02 0.128D-02-0.147D-01-0.103D-01 0.669D-01 0.231D-01 Coeff-Com: -0.185D+00-0.134D+00 0.125D+01 Coeff: 0.244D-05 0.501D-05 0.201D-04-0.622D-04-0.334D-03 0.146D-03 Coeff: 0.251D-02 0.128D-02-0.147D-01-0.103D-01 0.669D-01 0.231D-01 Coeff: -0.185D+00-0.134D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.93D-09 MaxDP=4.65D-07 DE= 8.73D-09 OVMax= 5.38D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 2.50D-09 CP: 1.00D+00 1.11D+00 1.11D+00 1.39D+00 1.89D+00 CP: 1.90D+00 1.97D+00 1.80D+00 1.87D+00 1.92D+00 CP: 2.46D+00 2.40D+00 2.93D+00 3.00D+00 3.00D+00 CP: 2.73D+00 1.49D+00 1.53D+00 E= -4347.28245582629 Delta-E= -0.000000063792 Rises=F Damp=F DIIS: error= 3.63D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28245582629 IErMin=16 ErrMin= 3.63D-09 ErrMax= 3.63D-09 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 8.33D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.441D-06-0.604D-05 0.441D-04-0.142D-03-0.787D-04-0.252D-03 Coeff-Com: 0.239D-02-0.128D-02-0.115D-01 0.506D-02 0.413D-01-0.525D-02 Coeff-Com: -0.224D+00 0.261D+00 0.933D+00 Coeff: 0.441D-06-0.604D-05 0.441D-04-0.142D-03-0.787D-04-0.252D-03 Coeff: 0.239D-02-0.128D-02-0.115D-01 0.506D-02 0.413D-01-0.525D-02 Coeff: -0.224D+00 0.261D+00 0.933D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=2.71D-07 DE=-6.38D-08 OVMax= 1.86D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28245583 A.U. after 19 cycles Convg = 0.6075D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635036889611D+03 PE=-4.099930762903D+04 EE= 1.923179422992D+04 Leave Link 502 at Tue Jul 29 00:46:38 2008, MaxMem= 1009254400 cpu: 11261.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27139 LenP2D= 95144. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 00:48:46 2008, MaxMem= 1009254400 cpu: 233.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 00:48:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 01:09:15 2008, MaxMem= 1009254400 cpu: 2400.4 (Enter /share/apps//g03/l716.exe) Dipole = 2.13162821D-12-3.97903932D-13-4.64194985D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003980705 2 47 -0.003349803 -0.007051157 -0.002018325 3 47 -0.003349803 0.007051157 -0.002018325 4 47 0.003349803 -0.007051157 -0.002018325 5 47 0.003349803 0.007051157 -0.002018325 6 47 0.001472697 0.001150251 -0.001484638 7 47 0.000086514 0.000000000 0.001352921 8 47 0.001472697 -0.001150251 -0.001484638 9 47 0.000000000 -0.000933388 0.001266687 10 47 0.000000000 0.000000000 0.006969534 11 47 0.000000000 0.000933388 0.001266687 12 47 -0.001472697 0.001150251 -0.001484638 13 47 -0.000086514 0.000000000 0.001352921 14 47 -0.001472697 -0.001150251 -0.001484638 15 47 0.002274525 0.000025285 -0.000687645 16 47 0.002886591 -0.002563107 -0.001390494 17 47 -0.002886591 -0.002563107 -0.001390494 18 47 -0.002274525 0.000025285 -0.000687645 19 47 0.002533959 0.000326519 -0.000195517 20 47 0.004353874 -0.000659324 0.001729254 21 47 -0.004353874 -0.000659324 0.001729254 22 47 -0.002533959 0.000326519 -0.000195517 23 47 0.002533959 -0.000326519 -0.000195517 24 47 0.004353874 0.000659324 0.001729254 25 47 -0.004353874 0.000659324 0.001729254 26 47 -0.002533959 -0.000326519 -0.000195517 27 47 0.002274525 -0.000025285 -0.000687645 28 47 0.002886591 0.002563107 -0.001390494 29 47 -0.002886591 0.002563107 -0.001390494 30 47 -0.002274525 -0.000025285 -0.000687645 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051157 RMS 0.002498008 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003981( 61) 2 Ag -0.003350( 2) -0.007051( 32) -0.002018( 62) 3 Ag -0.003350( 3) 0.007051( 33) -0.002018( 63) 4 Ag 0.003350( 4) -0.007051( 34) -0.002018( 64) 5 Ag 0.003350( 5) 0.007051( 35) -0.002018( 65) 6 Ag 0.001473( 6) 0.001150( 36) -0.001485( 66) 7 Ag 0.000087( 7) 0.000000( 37) 0.001353( 67) 8 Ag 0.001473( 8) -0.001150( 38) -0.001485( 68) 9 Ag 0.000000( 9) -0.000933( 39) 0.001267( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006970( 70) 11 Ag 0.000000( 11) 0.000933( 41) 0.001267( 71) 12 Ag -0.001473( 12) 0.001150( 42) -0.001485( 72) 13 Ag -0.000087( 13) 0.000000( 43) 0.001353( 73) 14 Ag -0.001473( 14) -0.001150( 44) -0.001485( 74) 15 Ag 0.002275( 15) 0.000025( 45) -0.000688( 75) 16 Ag 0.002887( 16) -0.002563( 46) -0.001390( 76) 17 Ag -0.002887( 17) -0.002563( 47) -0.001390( 77) 18 Ag -0.002275( 18) 0.000025( 48) -0.000688( 78) 19 Ag 0.002534( 19) 0.000327( 49) -0.000196( 79) 20 Ag 0.004354( 20) -0.000659( 50) 0.001729( 80) 21 Ag -0.004354( 21) -0.000659( 51) 0.001729( 81) 22 Ag -0.002534( 22) 0.000327( 52) -0.000196( 82) 23 Ag 0.002534( 23) -0.000327( 53) -0.000196( 83) 24 Ag 0.004354( 24) 0.000659( 54) 0.001729( 84) 25 Ag -0.004354( 25) 0.000659( 55) 0.001729( 85) 26 Ag -0.002534( 26) -0.000327( 56) -0.000196( 86) 27 Ag 0.002275( 27) -0.000025( 57) -0.000688( 87) 28 Ag 0.002887( 28) 0.002563( 58) -0.001390( 88) 29 Ag -0.002887( 29) 0.002563( 59) -0.001390( 89) 30 Ag -0.002275( 30) -0.000025( 60) -0.000688( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007051157 RMS 0.002498008 Leave Link 716 at Tue Jul 29 01:09:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 22 23 24 25 27 28 26 Trust test=-1.01D+00 RLast= 1.61D-01 DXMaxT set to 9.00D-02 The second derivative matrix: a x b y d a 6.83756 x 0.55560 1.41184 b -3.39954 -0.11490 2.79983 y -1.01086 -2.05720 -0.53761 4.14839 d -0.07331 0.27749 -1.02025 0.62851 1.72626 c -0.25337 1.34416 0.81689 -2.64550 -0.19946 c c 1.91311 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89113 0.01397 0.00000 0.05000 0.05000 2.94113 x 4.40558 -0.00807 0.00000 -0.02889 -0.02889 4.37669 b 5.97506 -0.00880 0.00000 -0.03148 -0.03148 5.94358 y 8.47329 0.00627 0.00000 0.02244 0.02244 8.49573 d 8.83218 -0.00908 0.00000 -0.03250 -0.03250 8.79968 c 12.55645 -0.00218 0.00000 -0.00779 -0.00779 12.54866 Item Value Threshold Converged? Maximum Force 0.013973 0.000450 NO RMS Force 0.008798 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.031480 0.001200 NO Predicted change in Energy=-1.631749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 01:09:43 2008, MaxMem= 1009254400 cpu: 7.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.556377 -1.556377 2.316044 3 3 Ag 0 -1.556377 1.556377 2.316044 4 4 Ag 0 1.556377 -1.556377 2.316044 5 5 Ag 0 1.556377 1.556377 2.316044 6 6 Ag 0 -3.145208 -3.145208 4.495745 7 7 Ag 0 -3.145208 0.000000 4.495745 8 8 Ag 0 -3.145208 3.145208 4.495745 9 9 Ag 0 0.000000 -3.145208 4.495745 10 10 Ag 0 0.000000 0.000000 4.495745 11 11 Ag 0 0.000000 3.145208 4.495745 12 12 Ag 0 3.145208 -3.145208 4.495745 13 13 Ag 0 3.145208 0.000000 4.495745 14 14 Ag 0 3.145208 3.145208 4.495745 15 15 Ag 0 -4.656590 -4.656590 6.640465 16 16 Ag 0 -1.556377 -4.656590 6.640465 17 17 Ag 0 1.556377 -4.656590 6.640465 18 18 Ag 0 4.656590 -4.656590 6.640465 19 19 Ag 0 -4.656590 -1.556377 6.640465 20 20 Ag 0 -1.556377 -1.556377 6.640465 21 21 Ag 0 1.556377 -1.556377 6.640465 22 22 Ag 0 4.656590 -1.556377 6.640465 23 23 Ag 0 -4.656590 1.556377 6.640465 24 24 Ag 0 -1.556377 1.556377 6.640465 25 25 Ag 0 1.556377 1.556377 6.640465 26 26 Ag 0 4.656590 1.556377 6.640465 27 27 Ag 0 -4.656590 4.656590 6.640465 28 28 Ag 0 -1.556377 4.656590 6.640465 29 29 Ag 0 1.556377 4.656590 6.640465 30 30 Ag 0 4.656590 4.656590 6.640465 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.556377 -1.556377 2.316044 3 47 10471001 -1.556377 1.556377 2.316044 4 47 10471001 1.556377 -1.556377 2.316044 5 47 10471001 1.556377 1.556377 2.316044 6 47 10471001 -3.145208 -3.145208 4.495745 7 47 10471001 -3.145208 0.000000 4.495745 8 47 10471001 -3.145208 3.145208 4.495745 9 47 10471001 0.000000 -3.145208 4.495745 10 47 10471001 0.000000 0.000000 4.495745 11 47 10471001 0.000000 3.145208 4.495745 12 47 10471001 3.145208 -3.145208 4.495745 13 47 10471001 3.145208 0.000000 4.495745 14 47 10471001 3.145208 3.145208 4.495745 15 47 10471001 -4.656590 -4.656590 6.640465 16 47 10471001 -1.556377 -4.656590 6.640465 17 47 10471001 1.556377 -4.656590 6.640465 18 47 10471001 4.656590 -4.656590 6.640465 19 47 10471001 -4.656590 -1.556377 6.640465 20 47 10471001 -1.556377 -1.556377 6.640465 21 47 10471001 1.556377 -1.556377 6.640465 22 47 10471001 4.656590 -1.556377 6.640465 23 47 10471001 -4.656590 1.556377 6.640465 24 47 10471001 -1.556377 1.556377 6.640465 25 47 10471001 1.556377 1.556377 6.640465 26 47 10471001 4.656590 1.556377 6.640465 27 47 10471001 -4.656590 4.656590 6.640465 28 47 10471001 -1.556377 4.656590 6.640465 29 47 10471001 1.556377 4.656590 6.640465 30 47 10471001 4.656590 4.656590 6.640465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.195102 0.000000 3 Ag 3.195102 3.112754 0.000000 4 Ag 3.195102 3.112754 4.402099 0.000000 5 Ag 3.195102 4.402099 3.112754 3.112754 0.000000 6 Ag 6.324270 3.130474 5.420368 5.420368 6.997207 7 Ag 5.486717 3.114128 3.114128 5.410944 5.410944 8 Ag 6.324270 5.420368 3.130474 6.997207 5.420368 9 Ag 5.486717 3.114128 5.410944 3.114128 5.410944 10 Ag 4.495745 3.097695 3.097695 3.097695 3.097695 11 Ag 5.486717 5.410944 3.114128 5.410944 3.114128 12 Ag 6.324270 5.420368 6.997207 3.130474 5.420368 13 Ag 5.486717 5.410944 5.410944 3.114128 3.114128 14 Ag 6.324270 6.997207 5.420368 5.420368 3.130474 15 Ag 9.352188 6.158186 8.180030 8.180030 9.792984 16 Ag 8.258445 5.320896 7.569780 6.164509 8.184791 17 Ag 8.258445 6.164509 8.184791 5.320896 7.569780 18 Ag 9.352188 8.180030 9.792984 6.158186 8.180030 19 Ag 8.258445 5.320896 6.164509 7.569780 8.184791 20 Ag 6.995741 4.324421 5.328213 5.328213 6.170826 21 Ag 6.995741 5.328213 6.170826 4.324421 5.328213 22 Ag 8.258445 7.569780 8.184791 5.320896 6.164509 23 Ag 8.258445 6.164509 5.320896 8.184791 7.569780 24 Ag 6.995741 5.328213 4.324421 6.170826 5.328213 25 Ag 6.995741 6.170826 5.328213 5.328213 4.324421 26 Ag 8.258445 8.184791 7.569780 6.164509 5.320896 27 Ag 9.352188 8.180030 6.158186 9.792984 8.180030 28 Ag 8.258445 7.569780 5.320896 8.184791 6.164509 29 Ag 8.258445 8.184791 6.164509 7.569780 5.320896 30 Ag 9.352188 9.792984 8.180030 8.180030 6.158186 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.145208 0.000000 8 Ag 6.290417 3.145208 0.000000 9 Ag 3.145208 4.447996 7.032900 0.000000 10 Ag 4.447996 3.145208 4.447996 3.145208 0.000000 11 Ag 7.032900 4.447996 3.145208 6.290417 3.145208 12 Ag 6.290417 7.032900 8.895992 3.145208 4.447996 13 Ag 7.032900 6.290417 7.032900 4.447996 3.145208 14 Ag 8.895992 7.032900 6.290417 7.032900 4.447996 15 Ag 3.027932 5.344897 8.231169 5.344897 6.925856 16 Ag 3.067325 5.367312 8.245742 3.050640 5.357794 17 Ag 5.384143 6.956188 9.358033 3.050640 5.357794 18 Ag 8.231169 9.335508 11.239926 5.344897 6.925856 19 Ag 3.067325 3.050640 5.384143 5.367312 5.357794 20 Ag 3.106218 3.089744 5.406395 3.089744 3.073181 21 Ag 5.406395 5.396947 6.986389 3.089744 3.073181 22 Ag 8.245742 8.239550 9.358033 5.367312 5.357794 23 Ag 5.384143 3.050640 3.067325 6.956188 5.357794 24 Ag 5.406395 3.089744 3.106218 5.396947 3.073181 25 Ag 6.986389 5.396947 5.406395 5.396947 3.073181 26 Ag 9.358033 8.239550 8.245742 6.956188 5.357794 27 Ag 8.231169 5.344897 3.027932 9.335508 6.925856 28 Ag 8.245742 5.367312 3.067325 8.239550 5.357794 29 Ag 9.358033 6.956188 5.384143 8.239550 5.357794 30 Ag 11.239926 9.335508 8.231169 9.335508 6.925856 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.032900 0.000000 13 Ag 4.447996 3.145208 0.000000 14 Ag 3.145208 6.290417 3.145208 0.000000 15 Ag 9.335508 8.231169 9.335508 11.239926 0.000000 16 Ag 8.239550 5.384143 6.956188 9.358033 3.100213 17 Ag 8.239550 3.067325 5.367312 8.245742 6.212967 18 Ag 9.335508 3.027932 5.344897 8.231169 9.313180 19 Ag 6.956188 8.245742 8.239550 9.358033 3.100213 20 Ag 5.396947 5.406395 5.396947 6.986389 4.384363 21 Ag 5.396947 3.106218 3.089744 5.406395 6.943506 22 Ag 6.956188 3.067325 3.050640 5.384143 9.815632 23 Ag 5.367312 9.358033 8.239550 8.245742 6.212967 24 Ag 3.089744 6.986389 5.396947 5.406395 6.943506 25 Ag 3.089744 5.406395 3.089744 3.106218 8.786462 26 Ag 5.367312 5.384143 3.050640 3.067325 11.195368 27 Ag 5.344897 11.239926 9.335508 8.231169 9.313180 28 Ag 3.050640 9.358033 6.956188 5.384143 9.815632 29 Ag 3.050640 8.245742 5.367312 3.067325 11.195368 30 Ag 5.344897 8.231169 5.344897 3.027932 13.170825 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.112754 0.000000 18 Ag 6.212967 3.100213 0.000000 19 Ag 4.384363 6.943506 9.815632 0.000000 20 Ag 3.100213 4.393240 6.943506 3.100213 0.000000 21 Ag 4.393240 3.100213 4.384363 6.212967 3.112754 22 Ag 6.943506 4.384363 3.100213 9.313180 6.212967 23 Ag 6.943506 8.786462 11.195368 3.112754 4.393240 24 Ag 6.212967 6.949115 8.786462 4.393240 3.112754 25 Ag 6.949115 6.212967 6.943506 6.949115 4.402099 26 Ag 8.786462 6.943506 6.212967 9.819600 6.949115 27 Ag 9.815632 11.195368 13.170825 6.212967 6.943506 28 Ag 9.313180 9.819600 11.195368 6.943506 6.212967 29 Ag 9.819600 9.313180 9.815632 8.786462 6.949115 30 Ag 11.195368 9.815632 9.313180 11.195368 8.786462 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.100213 0.000000 23 Ag 6.949115 9.819600 0.000000 24 Ag 4.402099 6.949115 3.100213 0.000000 25 Ag 3.112754 4.393240 6.212967 3.112754 0.000000 26 Ag 4.393240 3.112754 9.313180 6.212967 3.100213 27 Ag 8.786462 11.195368 3.100213 4.384363 6.943506 28 Ag 6.949115 8.786462 4.384363 3.100213 4.393240 29 Ag 6.212967 6.943506 6.943506 4.393240 3.100213 30 Ag 6.943506 6.212967 9.815632 6.943506 4.384363 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.815632 0.000000 28 Ag 6.943506 3.100213 0.000000 29 Ag 4.384363 6.212967 3.112754 0.000000 30 Ag 3.100213 9.313180 6.212967 3.100213 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.199110 2 47 10471001 1.556377 1.556377 2.883067 3 47 10471001 -1.556377 1.556377 2.883067 4 47 10471001 1.556377 -1.556377 2.883067 5 47 10471001 -1.556377 -1.556377 2.883067 6 47 10471001 3.145208 3.145208 0.703365 7 47 10471001 0.000000 3.145208 0.703365 8 47 10471001 -3.145208 3.145208 0.703365 9 47 10471001 3.145208 0.000000 0.703365 10 47 10471001 0.000000 0.000000 0.703365 11 47 10471001 -3.145208 0.000000 0.703365 12 47 10471001 3.145208 -3.145208 0.703365 13 47 10471001 0.000000 -3.145208 0.703365 14 47 10471001 -3.145208 -3.145208 0.703365 15 47 10471001 4.656590 4.656590 -1.441354 16 47 10471001 4.656590 1.556377 -1.441354 17 47 10471001 4.656590 -1.556377 -1.441354 18 47 10471001 4.656590 -4.656590 -1.441354 19 47 10471001 1.556377 4.656590 -1.441354 20 47 10471001 1.556377 1.556377 -1.441354 21 47 10471001 1.556377 -1.556377 -1.441354 22 47 10471001 1.556377 -4.656590 -1.441354 23 47 10471001 -1.556377 4.656590 -1.441354 24 47 10471001 -1.556377 1.556377 -1.441354 25 47 10471001 -1.556377 -1.556377 -1.441354 26 47 10471001 -1.556377 -4.656590 -1.441354 27 47 10471001 -4.656590 4.656590 -1.441354 28 47 10471001 -4.656590 1.556377 -1.441354 29 47 10471001 -4.656590 -1.556377 -1.441354 30 47 10471001 -4.656590 -4.656590 -1.441354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131365 0.0131365 0.0090254 Leave Link 202 at Tue Jul 29 01:09:55 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15806.6434121971 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 01:10:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95168. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 01:11:33 2008, MaxMem= 1009254400 cpu: 151.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:11:44 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A1) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?D) (?C) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?E) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?H) (?F) (?H) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?I) (?F) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?J) (?J) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?F) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?J) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?F) (?I) (?I) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (?J) (E) (E) (?F) (?J) (A1) (A2) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29693.8200403577 Leave Link 401 at Tue Jul 29 01:12:46 2008, MaxMem= 1009254400 cpu: 100.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28064615250 DIIS: error= 4.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28064615250 IErMin= 1 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 3.99D-03 BMatP= 3.99D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.164 Goal= None Shift= 0.000 GapD= 0.164 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.79D-04 MaxDP=3.58D-01 OVMax= 7.83D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.77D-04 CP: 9.98D-01 E= -4347.28237103502 Delta-E= -0.001724882524 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28237103502 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 3.99D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.139D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.138D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.44D-02 DE=-1.72D-03 OVMax= 4.53D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.37D-04 CP: 9.97D-01 9.94D-01 E= -4347.28246570649 Delta-E= -0.000094671464 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28246570649 IErMin= 3 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: -0.110D-01 0.397D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.110D-01 0.397D+00 0.614D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=6.00D-03 DE=-9.47D-05 OVMax= 3.44D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-05 CP: 9.97D-01 1.00D+00 9.72D-01 E= -4347.28250619473 Delta-E= -0.000040488245 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28250619473 IErMin= 4 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.254D-03-0.108D+00 0.199D+00 0.909D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D-03-0.108D+00 0.199D+00 0.909D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=1.83D-03 DE=-4.05D-05 OVMax= 2.46D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 9.97D-01 1.00D+00 1.12D+00 1.07D+00 E= -4347.28252399877 Delta-E= -0.000017804039 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28252399877 IErMin= 5 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 6.14D-07 BMatP= 3.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.113D+00-0.598D-01 0.234D+00 0.937D+00 Coeff: 0.226D-02-0.113D+00-0.598D-01 0.234D+00 0.937D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.02D-03 DE=-1.78D-05 OVMax= 2.44D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 7.75D-06 CP: 9.97D-01 1.00D+00 1.16D+00 1.25D+00 1.44D+00 E= -4347.28253052845 Delta-E= -0.000006529677 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28253052845 IErMin= 6 ErrMin= 2.69D-05 ErrMax= 2.69D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 6.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-03 0.739D-01-0.308D-01-0.374D+00-0.235D+00 0.157D+01 Coeff: -0.793D-03 0.739D-01-0.308D-01-0.374D+00-0.235D+00 0.157D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=6.70D-04 DE=-6.53D-06 OVMax= 2.58D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-06 CP: 9.97D-01 1.00D+00 1.16D+00 1.36D+00 2.06D+00 CP: 1.79D+00 E= -4347.28253392991 Delta-E= -0.000003401459 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28253392991 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.342D-01 0.144D-01-0.104D+00-0.243D+00 0.224D+00 Coeff-Com: 0.108D+01 Coeff: -0.551D-03 0.342D-01 0.144D-01-0.104D+00-0.243D+00 0.224D+00 Coeff: 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=3.96D-04 DE=-3.40D-06 OVMax= 1.08D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 9.97D-01 1.00D+00 1.17D+00 1.38D+00 2.26D+00 CP: 2.23D+00 1.42D+00 E= -4347.28253455180 Delta-E= -0.000000621891 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28253455180 IErMin= 8 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 9.14D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.185D-01 0.725D-02 0.910D-01 0.633D-01-0.379D+00 Coeff-Com: 0.107D-01 0.122D+01 Coeff: 0.188D-03-0.185D-01 0.725D-02 0.910D-01 0.633D-01-0.379D+00 Coeff: 0.107D-01 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=3.93D-04 DE=-6.22D-07 OVMax= 5.03D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 9.97D-01 1.00D+00 1.17D+00 1.39D+00 2.32D+00 CP: 2.37D+00 1.77D+00 1.61D+00 E= -4347.28253472266 Delta-E= -0.000000170865 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28253472266 IErMin= 9 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 9.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.147D-01-0.663D-03 0.565D-01 0.769D-01-0.198D+00 Coeff-Com: -0.236D+00 0.468D+00 0.848D+00 Coeff: 0.194D-03-0.147D-01-0.663D-03 0.565D-01 0.769D-01-0.198D+00 Coeff: -0.236D+00 0.468D+00 0.848D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.63D-04 DE=-1.71D-07 OVMax= 2.34D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 8.08D-07 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.36D+00 CP: 2.40D+00 1.90D+00 2.02D+00 1.23D+00 E= -4347.28253477952 Delta-E= -0.000000056854 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28253477952 IErMin=10 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-05 0.124D-02-0.290D-02-0.126D-01 0.909D-02 0.691D-01 Coeff-Com: -0.112D+00-0.229D+00 0.214D+00 0.106D+01 Coeff: 0.633D-05 0.124D-02-0.290D-02-0.126D-01 0.909D-02 0.691D-01 Coeff: -0.112D+00-0.229D+00 0.214D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.37D-04 DE=-5.69D-08 OVMax= 2.11D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.39D+00 CP: 2.41D+00 1.98D+00 2.30D+00 1.67D+00 1.54D+00 E= -4347.28253480695 Delta-E= -0.000000027430 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28253480695 IErMin=11 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.735D-02 0.194D-03-0.297D-01-0.379D-01 0.112D+00 Coeff-Com: 0.880D-01-0.234D+00-0.454D+00 0.199D+00 0.135D+01 Coeff: -0.886D-04 0.735D-02 0.194D-03-0.297D-01-0.379D-01 0.112D+00 Coeff: 0.880D-01-0.234D+00-0.454D+00 0.199D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.32D-04 DE=-2.74D-08 OVMax= 2.13D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.42D+00 CP: 2.41D+00 2.03D+00 2.58D+00 2.00D+00 2.39D+00 CP: 1.91D+00 E= -4347.28253483115 Delta-E= -0.000000024200 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28253483115 IErMin=12 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.103D-02 0.806D-03 0.699D-02 0.108D-02-0.328D-01 Coeff-Com: 0.263D-01 0.109D+00-0.656D-01-0.366D+00-0.934D-01 0.141D+01 Coeff: 0.598D-05-0.103D-02 0.806D-03 0.699D-02 0.108D-02-0.328D-01 Coeff: 0.263D-01 0.109D+00-0.656D-01-0.366D+00-0.934D-01 0.141D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=8.41D-05 DE=-2.42D-08 OVMax= 1.42D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.44D+00 CP: 2.42D+00 2.06D+00 2.72D+00 2.19D+00 2.81D+00 CP: 2.68D+00 1.72D+00 E= -4347.28253483646 Delta-E= -0.000000005315 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28253483646 IErMin=13 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.243D-02 0.230D-03 0.107D-01 0.111D-01-0.415D-01 Coeff-Com: -0.178D-01 0.101D+00 0.966D-01-0.126D+00-0.447D+00 0.388D+00 Coeff-Com: 0.103D+01 Coeff: 0.279D-04-0.243D-02 0.230D-03 0.107D-01 0.111D-01-0.415D-01 Coeff: -0.178D-01 0.101D+00 0.966D-01-0.126D+00-0.447D+00 0.388D+00 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=4.70D-05 DE=-5.32D-09 OVMax= 6.58D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.44D+00 CP: 2.42D+00 2.07D+00 2.77D+00 2.26D+00 2.98D+00 CP: 2.93D+00 2.24D+00 1.54D+00 E= -4347.28253484272 Delta-E= -0.000000006261 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28253484272 IErMin=14 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-05 0.489D-03-0.316D-03-0.292D-02-0.121D-02 0.143D-01 Coeff-Com: -0.120D-01-0.377D-01 0.159D-01 0.139D+00 0.106D-01-0.437D+00 Coeff-Com: -0.513D-01 0.136D+01 Coeff: -0.324D-05 0.489D-03-0.316D-03-0.292D-02-0.121D-02 0.143D-01 Coeff: -0.120D-01-0.377D-01 0.159D-01 0.139D+00 0.106D-01-0.437D+00 Coeff: -0.513D-01 0.136D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.79D-05 DE=-6.26D-09 OVMax= 3.92D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.44D+00 CP: 2.43D+00 2.07D+00 2.79D+00 2.31D+00 3.00D+00 CP: 3.00D+00 2.50D+00 2.15D+00 1.78D+00 E= -4347.28253484713 Delta-E= -0.000000004413 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28253484713 IErMin=15 ErrMin= 9.80D-08 ErrMax= 9.80D-08 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-05 0.557D-03-0.692D-04-0.243D-02-0.260D-02 0.103D-01 Coeff-Com: 0.282D-02-0.235D-01-0.206D-01 0.353D-01 0.891D-01-0.959D-01 Coeff-Com: -0.193D+00 0.536D-01 0.115D+01 Coeff: -0.638D-05 0.557D-03-0.692D-04-0.243D-02-0.260D-02 0.103D-01 Coeff: 0.282D-02-0.235D-01-0.206D-01 0.353D-01 0.891D-01-0.959D-01 Coeff: -0.193D+00 0.536D-01 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=8.01D-06 DE=-4.41D-09 OVMax= 1.18D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.45D+00 CP: 2.43D+00 2.07D+00 2.80D+00 2.32D+00 3.00D+00 CP: 3.00D+00 2.58D+00 2.34D+00 2.13D+00 1.40D+00 E= -4347.28253484502 Delta-E= 0.000000002110 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4347.28253484713 IErMin=16 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-05-0.167D-03 0.654D-04 0.902D-03 0.686D-03-0.443D-02 Coeff-Com: 0.201D-02 0.119D-01-0.838D-03-0.327D-01-0.248D-01 0.124D+00 Coeff-Com: 0.394D-01-0.369D+00-0.696D-01 0.132D+01 Coeff: 0.126D-05-0.167D-03 0.654D-04 0.902D-03 0.686D-03-0.443D-02 Coeff: 0.201D-02 0.119D-01-0.838D-03-0.327D-01-0.248D-01 0.124D+00 Coeff: 0.394D-01-0.369D+00-0.696D-01 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.81D-06 DE= 2.11D-09 OVMax= 6.51D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 8.50D-09 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.45D+00 CP: 2.43D+00 2.07D+00 2.80D+00 2.33D+00 3.00D+00 CP: 3.00D+00 2.61D+00 2.44D+00 2.31D+00 1.69D+00 CP: 1.78D+00 E= -4347.28253484194 Delta-E= 0.000000003085 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4347.28253484713 IErMin=17 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 5.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-05-0.104D-03 0.122D-04 0.437D-03 0.498D-03-0.185D-02 Coeff-Com: -0.932D-03 0.438D-02 0.336D-02-0.398D-02-0.191D-01 0.169D-01 Coeff-Com: 0.346D-01 0.766D-02-0.240D+00-0.561D-01 0.125D+01 Coeff: 0.125D-05-0.104D-03 0.122D-04 0.437D-03 0.498D-03-0.185D-02 Coeff: -0.932D-03 0.438D-02 0.336D-02-0.398D-02-0.191D-01 0.169D-01 Coeff: 0.346D-01 0.766D-02-0.240D+00-0.561D-01 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.41D-06 DE= 3.09D-09 OVMax= 2.86D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 3.91D-09 CP: 9.97D-01 1.00D+00 1.18D+00 1.40D+00 2.45D+00 CP: 2.43D+00 2.07D+00 2.80D+00 2.33D+00 3.00D+00 CP: 3.00D+00 2.63D+00 2.47D+00 2.38D+00 1.78D+00 CP: 2.16D+00 1.61D+00 E= -4347.28253495702 Delta-E= -0.000000115077 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4347.28253495702 IErMin=18 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 2.13D-14 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-06 0.474D-04-0.137D-04-0.246D-03-0.172D-03 0.111D-02 Coeff-Com: -0.335D-03-0.272D-02-0.424D-03 0.713D-02 0.663D-02-0.257D-01 Coeff-Com: -0.104D-01 0.664D-01 0.470D-01-0.246D+00-0.181D+00 0.134D+01 Coeff: -0.440D-06 0.474D-04-0.137D-04-0.246D-03-0.172D-03 0.111D-02 Coeff: -0.335D-03-0.272D-02-0.424D-03 0.713D-02 0.663D-02-0.257D-01 Coeff: -0.104D-01 0.664D-01 0.470D-01-0.246D+00-0.181D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=4.54D-07 DE=-1.15D-07 OVMax= 1.08D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28253496 A.U. after 18 cycles Convg = 0.8483D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635022319681D+03 PE=-4.104219153374D+04 EE= 1.925324326690D+04 Leave Link 502 at Tue Jul 29 02:45:42 2008, MaxMem= 1009254400 cpu: 11073.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95168. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 02:47:53 2008, MaxMem= 1009254400 cpu: 232.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 02:48:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 03:08:26 2008, MaxMem= 1009254400 cpu: 2409.0 (Enter /share/apps//g03/l716.exe) Dipole = 7.33280103D-12-3.18323146D-12-5.67623317D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004268653 2 47 -0.001593027 -0.005401097 -0.001319531 3 47 -0.001593027 0.005401097 -0.001319531 4 47 0.001593027 -0.005401097 -0.001319531 5 47 0.001593027 0.005401097 -0.001319531 6 47 0.000961646 0.000711919 -0.003139446 7 47 -0.000217202 0.000000000 0.000826990 8 47 0.000961646 -0.000711919 -0.003139446 9 47 0.000000000 -0.001184162 0.000487348 10 47 0.000000000 0.000000000 0.005420991 11 47 0.000000000 0.001184162 0.000487348 12 47 -0.000961646 0.000711919 -0.003139446 13 47 0.000217202 0.000000000 0.000826990 14 47 -0.000961646 -0.000711919 -0.003139446 15 47 0.001458419 -0.001098597 -0.000183248 16 47 0.004520260 -0.003439158 -0.000892096 17 47 -0.004520260 -0.003439158 -0.000892096 18 47 -0.001458419 -0.001098597 -0.000183248 19 47 0.001745455 0.002186328 0.000213240 20 47 0.006021981 0.001553495 0.002241502 21 47 -0.006021981 0.001553495 0.002241502 22 47 -0.001745455 0.002186328 0.000213240 23 47 0.001745455 -0.002186328 0.000213240 24 47 0.006021981 -0.001553495 0.002241502 25 47 -0.006021981 -0.001553495 0.002241502 26 47 -0.001745455 -0.002186328 0.000213240 27 47 0.001458419 0.001098597 -0.000183248 28 47 0.004520260 0.003439158 -0.000892096 29 47 -0.004520260 0.003439158 -0.000892096 30 47 -0.001458419 0.001098597 -0.000183248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021981 RMS 0.002545793 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004269( 61) 2 Ag -0.001593( 2) -0.005401( 32) -0.001320( 62) 3 Ag -0.001593( 3) 0.005401( 33) -0.001320( 63) 4 Ag 0.001593( 4) -0.005401( 34) -0.001320( 64) 5 Ag 0.001593( 5) 0.005401( 35) -0.001320( 65) 6 Ag 0.000962( 6) 0.000712( 36) -0.003139( 66) 7 Ag -0.000217( 7) 0.000000( 37) 0.000827( 67) 8 Ag 0.000962( 8) -0.000712( 38) -0.003139( 68) 9 Ag 0.000000( 9) -0.001184( 39) 0.000487( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005421( 70) 11 Ag 0.000000( 11) 0.001184( 41) 0.000487( 71) 12 Ag -0.000962( 12) 0.000712( 42) -0.003139( 72) 13 Ag 0.000217( 13) 0.000000( 43) 0.000827( 73) 14 Ag -0.000962( 14) -0.000712( 44) -0.003139( 74) 15 Ag 0.001458( 15) -0.001099( 45) -0.000183( 75) 16 Ag 0.004520( 16) -0.003439( 46) -0.000892( 76) 17 Ag -0.004520( 17) -0.003439( 47) -0.000892( 77) 18 Ag -0.001458( 18) -0.001099( 48) -0.000183( 78) 19 Ag 0.001745( 19) 0.002186( 49) 0.000213( 79) 20 Ag 0.006022( 20) 0.001553( 50) 0.002242( 80) 21 Ag -0.006022( 21) 0.001553( 51) 0.002242( 81) 22 Ag -0.001745( 22) 0.002186( 52) 0.000213( 82) 23 Ag 0.001745( 23) -0.002186( 53) 0.000213( 83) 24 Ag 0.006022( 24) -0.001553( 54) 0.002242( 84) 25 Ag -0.006022( 25) -0.001553( 55) 0.002242( 85) 26 Ag -0.001745( 26) -0.002186( 56) 0.000213( 86) 27 Ag 0.001458( 27) 0.001099( 57) -0.000183( 87) 28 Ag 0.004520( 28) 0.003439( 58) -0.000892( 88) 29 Ag -0.004520( 29) 0.003439( 59) -0.000892( 89) 30 Ag -0.001458( 30) 0.001099( 60) -0.000183( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006021981 RMS 0.002545793 Leave Link 716 at Tue Jul 29 03:08:40 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 23 24 25 27 28 29 26 The second derivative matrix: a x b y d a 6.01120 x 1.09555 1.20651 b -3.15761 -0.39739 2.82869 y -0.65351 -1.99621 -0.83267 4.44114 d -0.09956 0.23252 -1.00714 0.61231 1.68988 c 0.80382 1.00821 0.25532 -2.55627 -0.19700 c c 1.24471 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67377. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.94113 -0.02915 -0.03755 0.00000 -0.03755 2.90357 x 4.37669 -0.00528 0.03398 0.00000 0.03398 4.41067 b 5.94358 -0.00389 -0.00584 0.00000 -0.00584 5.93774 y 8.49573 -0.00451 0.04348 0.00000 0.04348 8.53920 d 8.79968 0.00534 -0.00859 0.00000 -0.00859 8.79109 c 12.54866 0.00552 0.08584 0.00000 0.08584 12.63450 Item Value Threshold Converged? Maximum Force 0.029152 0.000450 NO RMS Force 0.012728 0.000300 NO Maximum Displacement 0.085843 0.001800 NO RMS Displacement 0.044595 0.001200 NO Predicted change in Energy=-1.277315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 03:08:59 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.536505 -1.536505 2.334026 3 3 Ag 0 -1.536505 1.536505 2.334026 4 4 Ag 0 1.536505 -1.536505 2.334026 5 5 Ag 0 1.536505 1.536505 2.334026 6 6 Ag 0 -3.142117 -3.142117 4.518752 7 7 Ag 0 -3.142117 0.000000 4.518752 8 8 Ag 0 -3.142117 3.142117 4.518752 9 9 Ag 0 0.000000 -3.142117 4.518752 10 10 Ag 0 0.000000 0.000000 4.518752 11 11 Ag 0 0.000000 3.142117 4.518752 12 12 Ag 0 3.142117 -3.142117 4.518752 13 13 Ag 0 3.142117 0.000000 4.518752 14 14 Ag 0 3.142117 3.142117 4.518752 15 15 Ag 0 -4.652044 -4.652044 6.685891 16 16 Ag 0 -1.536505 -4.652044 6.685891 17 17 Ag 0 1.536505 -4.652044 6.685891 18 18 Ag 0 4.652044 -4.652044 6.685891 19 19 Ag 0 -4.652044 -1.536505 6.685891 20 20 Ag 0 -1.536505 -1.536505 6.685891 21 21 Ag 0 1.536505 -1.536505 6.685891 22 22 Ag 0 4.652044 -1.536505 6.685891 23 23 Ag 0 -4.652044 1.536505 6.685891 24 24 Ag 0 -1.536505 1.536505 6.685891 25 25 Ag 0 1.536505 1.536505 6.685891 26 26 Ag 0 4.652044 1.536505 6.685891 27 27 Ag 0 -4.652044 4.652044 6.685891 28 28 Ag 0 -1.536505 4.652044 6.685891 29 29 Ag 0 1.536505 4.652044 6.685891 30 30 Ag 0 4.652044 4.652044 6.685891 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.536505 -1.536505 2.334026 3 47 10471001 -1.536505 1.536505 2.334026 4 47 10471001 1.536505 -1.536505 2.334026 5 47 10471001 1.536505 1.536505 2.334026 6 47 10471001 -3.142117 -3.142117 4.518752 7 47 10471001 -3.142117 0.000000 4.518752 8 47 10471001 -3.142117 3.142117 4.518752 9 47 10471001 0.000000 -3.142117 4.518752 10 47 10471001 0.000000 0.000000 4.518752 11 47 10471001 0.000000 3.142117 4.518752 12 47 10471001 3.142117 -3.142117 4.518752 13 47 10471001 3.142117 0.000000 4.518752 14 47 10471001 3.142117 3.142117 4.518752 15 47 10471001 -4.652044 -4.652044 6.685891 16 47 10471001 -1.536505 -4.652044 6.685891 17 47 10471001 1.536505 -4.652044 6.685891 18 47 10471001 4.652044 -4.652044 6.685891 19 47 10471001 -4.652044 -1.536505 6.685891 20 47 10471001 -1.536505 -1.536505 6.685891 21 47 10471001 1.536505 -1.536505 6.685891 22 47 10471001 4.652044 -1.536505 6.685891 23 47 10471001 -4.652044 1.536505 6.685891 24 47 10471001 -1.536505 1.536505 6.685891 25 47 10471001 1.536505 1.536505 6.685891 26 47 10471001 4.652044 1.536505 6.685891 27 47 10471001 -4.652044 4.652044 6.685891 28 47 10471001 -1.536505 4.652044 6.685891 29 47 10471001 1.536505 4.652044 6.685891 30 47 10471001 4.652044 4.652044 6.685891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.188946 0.000000 3 Ag 3.188946 3.073011 0.000000 4 Ag 3.188946 3.073011 4.345894 0.000000 5 Ag 3.188946 4.345894 3.073011 3.073011 0.000000 6 Ag 6.337580 3.151032 5.407451 5.407451 6.967930 7 Ag 5.503819 3.116386 3.116386 5.387336 5.387336 8 Ag 6.337580 5.407451 3.151032 6.967930 5.407451 9 Ag 5.503819 3.116386 5.387336 3.116386 5.387336 10 Ag 4.518752 3.081351 3.081351 3.081351 3.081351 11 Ag 5.503819 5.387336 3.116386 5.387336 3.116386 12 Ag 6.337580 5.407451 6.967930 3.151032 5.407451 13 Ag 5.503819 5.387336 5.387336 3.116386 3.116386 14 Ag 6.337580 6.967930 5.407451 5.407451 3.151032 15 Ag 9.379987 6.192890 8.181897 8.181897 9.774201 16 Ag 8.288757 5.352131 7.565505 6.171604 8.165798 17 Ag 8.288757 6.171604 8.165798 5.352131 7.565505 18 Ag 9.379987 8.181897 9.774201 6.192890 8.181897 19 Ag 8.288757 5.352131 6.171604 7.565505 8.165798 20 Ag 7.030137 4.351864 5.327487 5.327487 6.150245 21 Ag 7.030137 5.327487 6.150245 4.351864 5.327487 22 Ag 8.288757 7.565505 8.165798 5.352131 6.171604 23 Ag 8.288757 6.171604 5.352131 8.165798 7.565505 24 Ag 7.030137 5.327487 4.351864 6.150245 5.327487 25 Ag 7.030137 6.150245 5.327487 5.327487 4.351864 26 Ag 8.288757 8.165798 7.565505 6.171604 5.352131 27 Ag 9.379987 8.181897 6.192890 9.774201 8.181897 28 Ag 8.288757 7.565505 5.352131 8.165798 6.171604 29 Ag 8.288757 8.165798 6.171604 7.565505 5.352131 30 Ag 9.379987 9.774201 8.181897 8.181897 6.192890 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.142117 0.000000 8 Ag 6.284235 3.142117 0.000000 9 Ag 3.142117 4.443625 7.025988 0.000000 10 Ag 4.443625 3.142117 4.443625 3.142117 0.000000 11 Ag 7.025988 4.443625 3.142117 6.284235 3.142117 12 Ag 6.284235 7.025988 8.887250 3.142117 4.443625 13 Ag 7.025988 6.284235 7.025988 4.443625 3.142117 14 Ag 8.887250 7.025988 6.284235 7.025988 4.443625 15 Ag 3.042408 5.349568 8.229539 5.349568 6.926725 16 Ag 3.091013 5.377359 8.247632 3.055686 5.357131 17 Ag 5.372698 6.944603 9.345317 3.055686 5.357131 18 Ag 8.229539 9.332039 11.233628 5.349568 6.926725 19 Ag 3.091013 3.055686 5.372698 5.377359 5.357131 20 Ag 3.138865 3.104083 5.400370 3.104083 3.068907 21 Ag 5.400370 5.380228 6.962436 3.104083 3.068907 22 Ag 8.247632 8.234457 9.345317 5.377359 5.357131 23 Ag 5.372698 3.055686 3.091013 6.944603 5.357131 24 Ag 5.400370 3.104083 3.138865 5.380228 3.068907 25 Ag 6.962436 5.380228 5.400370 5.380228 3.068907 26 Ag 9.345317 8.234457 8.247632 6.944603 5.357131 27 Ag 8.229539 5.349568 3.042408 9.332039 6.926725 28 Ag 8.247632 5.377359 3.091013 8.234457 5.357131 29 Ag 9.345317 6.944603 5.372698 8.234457 5.357131 30 Ag 11.233628 9.332039 8.229539 9.332039 6.926725 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.025988 0.000000 13 Ag 4.443625 3.142117 0.000000 14 Ag 3.142117 6.284235 3.142117 0.000000 15 Ag 9.332039 8.229539 9.332039 11.233628 0.000000 16 Ag 8.234457 5.372698 6.944603 9.345317 3.115538 17 Ag 8.234457 3.091013 5.377359 8.247632 6.188549 18 Ag 9.332039 3.042408 5.349568 8.229539 9.304088 19 Ag 6.944603 8.247632 8.234457 9.345317 3.115538 20 Ag 5.380228 5.400370 5.380228 6.962436 4.406037 21 Ag 5.380228 3.138865 3.104083 5.400370 6.928544 22 Ag 6.944603 3.091013 3.055686 5.372698 9.811862 23 Ag 5.377359 9.345317 8.234457 8.247632 6.188549 24 Ag 3.104083 6.962436 5.380228 5.400370 6.928544 25 Ag 3.104083 5.400370 3.104083 3.138865 8.751930 26 Ag 5.377359 5.372698 3.055686 3.091013 11.174265 27 Ag 5.349568 11.233628 9.332039 8.229539 9.304088 28 Ag 3.055686 9.345317 6.944603 5.372698 9.811862 29 Ag 3.055686 8.247632 5.377359 3.091013 11.174265 30 Ag 5.349568 8.229539 5.349568 3.042408 13.157967 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.073011 0.000000 18 Ag 6.188549 3.115538 0.000000 19 Ag 4.406037 6.928544 9.811862 0.000000 20 Ag 3.115538 4.376069 6.928544 3.115538 0.000000 21 Ag 4.376069 3.115538 4.406037 6.188549 3.073011 22 Ag 6.928544 4.406037 3.115538 9.304088 6.188549 23 Ag 6.928544 8.751930 11.174265 3.073011 4.376069 24 Ag 6.188549 6.909525 8.751930 4.376069 3.073011 25 Ag 6.909525 6.188549 6.928544 6.909525 4.345894 26 Ag 8.751930 6.928544 6.188549 9.798441 6.909525 27 Ag 9.811862 11.174265 13.157967 6.188549 6.928544 28 Ag 9.304088 9.798441 11.174265 6.928544 6.188549 29 Ag 9.798441 9.304088 9.811862 8.751930 6.909525 30 Ag 11.174265 9.811862 9.304088 11.174265 8.751930 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.115538 0.000000 23 Ag 6.909525 9.798441 0.000000 24 Ag 4.345894 6.909525 3.115538 0.000000 25 Ag 3.073011 4.376069 6.188549 3.073011 0.000000 26 Ag 4.376069 3.073011 9.304088 6.188549 3.115538 27 Ag 8.751930 11.174265 3.115538 4.406037 6.928544 28 Ag 6.909525 8.751930 4.406037 3.115538 4.376069 29 Ag 6.188549 6.928544 6.928544 4.376069 3.115538 30 Ag 6.928544 6.188549 9.811862 6.928544 4.406037 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.811862 0.000000 28 Ag 6.928544 3.115538 0.000000 29 Ag 4.406037 6.188549 3.073011 0.000000 30 Ag 3.115538 9.304088 6.188549 3.115538 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.232637 2 47 10471001 1.536505 1.536505 2.898611 3 47 10471001 -1.536505 1.536505 2.898611 4 47 10471001 1.536505 -1.536505 2.898611 5 47 10471001 -1.536505 -1.536505 2.898611 6 47 10471001 3.142117 3.142117 0.713886 7 47 10471001 0.000000 3.142117 0.713886 8 47 10471001 -3.142117 3.142117 0.713886 9 47 10471001 3.142117 0.000000 0.713886 10 47 10471001 0.000000 0.000000 0.713886 11 47 10471001 -3.142117 0.000000 0.713886 12 47 10471001 3.142117 -3.142117 0.713886 13 47 10471001 0.000000 -3.142117 0.713886 14 47 10471001 -3.142117 -3.142117 0.713886 15 47 10471001 4.652044 4.652044 -1.453253 16 47 10471001 4.652044 1.536505 -1.453253 17 47 10471001 4.652044 -1.536505 -1.453253 18 47 10471001 4.652044 -4.652044 -1.453253 19 47 10471001 1.536505 4.652044 -1.453253 20 47 10471001 1.536505 1.536505 -1.453253 21 47 10471001 1.536505 -1.536505 -1.453253 22 47 10471001 1.536505 -4.652044 -1.453253 23 47 10471001 -1.536505 4.652044 -1.453253 24 47 10471001 -1.536505 1.536505 -1.453253 25 47 10471001 -1.536505 -1.536505 -1.453253 26 47 10471001 -1.536505 -4.652044 -1.453253 27 47 10471001 -4.652044 4.652044 -1.453253 28 47 10471001 -4.652044 1.536505 -1.453253 29 47 10471001 -4.652044 -1.536505 -1.453253 30 47 10471001 -4.652044 -4.652044 -1.453253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131292 0.0131292 0.0090667 Leave Link 202 at Tue Jul 29 03:09:12 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15809.2592926377 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 03:09:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95134. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 03:10:51 2008, MaxMem= 1009254400 cpu: 153.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:11:02 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (B2) (?B) (B2) (?A) (?A) (B2) (B2) (B1) (B2) (?A) (B2) (?A) (?B) (B2) (A1) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?E) (?D) (?C) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?D) (?D) (E) (E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?H) (?F) (?F) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?G) (?G) (?H) (?H) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?F) (?G) (?H) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?I) (?F) (?F) (?G) (?G) (?G) (?G) (?F) (?I) (?F) (?G) Virtual (?G) (?I) (?F) (?F) (?G) (?I) (?G) (?F) (?F) (?G) (?G) (?F) (?G) (?G) (?I) (?F) (?G) (?G) (?G) (?G) (?F) (?F) (?I) (?G) (?G) (?G) (?F) (?G) (?I) (?G) (?G) (?I) (?F) (?F) (?F) (?G) (?I) (?G) (?I) (?G) (?G) (?F) (?I) (?F) (?F) (?G) (?F) (?G) (?I) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?G) (?I) (?G) (?I) (?F) (?I) (?G) (?G) (?F) (?F) (?G) (?I) (?F) (?G) (?G) (?G) (?I) (?I) (?G) (?G) (?F) (?F) (?G) (?I) (?G) (?F) (?I) (?I) (?I) (?G) (?G) (?I) (?G) (?G) (?F) (?F) (?G) (?G) (?F) (?I) (?G) (?G) (?F) (?I) (?G) (?G) (?F) (?I) (?F) (?G) (?G) (?I) (?G) (?G) (?G) (?G) (?F) (?F) (?G) (?I) (?G) (?I) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?I) (?I) (?G) (?I) (?G) (?G) (?F) (?I) (?F) (?G) (?G) (?I) (?G) (?I) (?F) (?F) (?F) (?G) (?G) (?F) (?G) (?G) (?G) (?G) (?I) (?F) (?I) (?F) (?I) (?G) (?G) (?G) (?G) (?I) (?I) (?F) (?G) (?G) (?F) (?F) (?I) (?G) (?G) (?G) (?G) (?I) (?I) (?G) (?G) (?F) (?G) (?G) (?I) (?G) (?G) (?I) (?F) (?I) (?F) (?F) (?G) (?G) (?G) (?G) (?F) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?I) (?F) (?I) (?I) (?F) (?G) (?F) (?G) (?F) (?I) (?G) (?F) (?G) (?I) (?F) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?I) (?G) (?F) (?G) (?G) (?G) (?I) (?G) (?F) (?I) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?G) (?I) (?I) (?G) (?G) (?F) (?F) (?I) (?I) (?G) (?I) (?G) (?F) (?G) (?G) (?I) (?F) (?G) (?G) (?F) (?I) (?I) (?G) (?G) (?F) (?G) (?G) (?I) (?F) (?F) (?I) (?G) (?G) (?F) (?I) (?I) (?G) (?G) (?G) (?G) (?F) (?I) (?G) (?G) (?F) (?G) (?I) (?G) (?F) (?G) (?G) (?I) (?G) (?G) (?F) (?G) (?G) (?I) (?F) (?I) (?I) (?F) (?I) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?I) (?F) (?G) (?G) (?I) (?G) (?G) (?F) (?I) (?G) (?G) (?I) (?F) (?I) (?F) (?I) (?G) (?G) (?I) (?I) (?G) (?G) (?G) (?G) (?F) (?I) (A1) (?G) (?G) (B1) (A1) (E) (?G) (?G) (E) (B1) (A1) (?G) (?G) (?I) (A1) (A2) (?G) (?G) (?G) (?G) (B1) (?G) (?G) (E) (E) (B1) (A1) (?G) (?G) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29689.9476326517 Leave Link 401 at Tue Jul 29 03:12:07 2008, MaxMem= 1009254400 cpu: 106.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28239301976 DIIS: error= 4.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28239301976 IErMin= 1 ErrMin= 4.07D-03 ErrMax= 4.07D-03 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.187 Goal= None Shift= 0.000 GapD= 0.187 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.67D-04 MaxDP=2.23D-01 OVMax= 4.90D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 6.66D-04 CP: 1.00D+00 E= -4347.28307080990 Delta-E= -0.000677790144 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28307080990 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: -0.140D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.140D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=3.27D-02 DE=-6.78D-04 OVMax= 3.20D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 9.46D-01 E= -4347.28310291670 Delta-E= -0.000032106796 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28310291670 IErMin= 3 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.108D-01 0.410D+00 0.601D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.108D-01 0.410D+00 0.601D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=4.69D-03 DE=-3.21D-05 OVMax= 1.93D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 9.46D-01 9.59D-01 E= -4347.28311778350 Delta-E= -0.000014866804 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28311778350 IErMin= 4 ErrMin= 7.60D-05 ErrMax= 7.60D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.987D-01 0.174D+00 0.925D+00 Coeff: 0.175D-03-0.987D-01 0.174D+00 0.925D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.07D-03 DE=-1.49D-05 OVMax= 1.14D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 9.42D-01 1.04D+00 1.02D+00 E= -4347.28312284527 Delta-E= -0.000005061771 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28312284527 IErMin= 5 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.115D+00-0.465D-01 0.308D+00 0.852D+00 Coeff: 0.208D-02-0.115D+00-0.465D-01 0.308D+00 0.852D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.62D-06 MaxDP=7.25D-04 DE=-5.06D-06 OVMax= 1.10D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.36D-06 CP: 1.00D+00 9.40D-01 1.06D+00 1.16D+00 1.28D+00 E= -4347.28312448567 Delta-E= -0.000001640397 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28312448567 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03 0.702D-01-0.182D-01-0.364D+00-0.238D+00 0.155D+01 Coeff: -0.780D-03 0.702D-01-0.182D-01-0.364D+00-0.238D+00 0.155D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=1.17D-03 DE=-1.64D-06 OVMax= 1.22D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 9.41D-01 1.03D+00 1.20D+00 1.78D+00 CP: 1.75D+00 E= -4347.28312539450 Delta-E= -0.000000908833 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28312539450 IErMin= 7 ErrMin= 6.78D-06 ErrMax= 6.78D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-03 0.293D-01 0.104D-01-0.990D-01-0.178D+00 0.139D+00 Coeff-Com: 0.110D+01 Coeff: -0.463D-03 0.293D-01 0.104D-01-0.990D-01-0.178D+00 0.139D+00 Coeff: 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=2.08D-04 DE=-9.09D-07 OVMax= 5.58D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 9.40D-01 1.02D+00 1.20D+00 1.94D+00 CP: 2.15D+00 1.58D+00 E= -4347.28312560326 Delta-E= -0.000000208754 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28312560326 IErMin= 8 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.203D-01 0.954D-02 0.111D+00 0.579D-01-0.546D+00 Coeff-Com: 0.255D+00 0.113D+01 Coeff: 0.192D-03-0.203D-01 0.954D-02 0.111D+00 0.579D-01-0.546D+00 Coeff: 0.255D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=2.98D-04 DE=-2.09D-07 OVMax= 3.76D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 9.41D-07 CP: 1.00D+00 9.39D-01 1.02D+00 1.21D+00 2.01D+00 CP: 2.35D+00 2.15D+00 1.65D+00 E= -4347.28312569729 Delta-E= -0.000000094034 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28312569729 IErMin= 9 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.168D-01 0.888D-03 0.709D-01 0.763D-01-0.266D+00 Coeff-Com: -0.232D+00 0.505D+00 0.861D+00 Coeff: 0.211D-03-0.168D-01 0.888D-03 0.709D-01 0.763D-01-0.266D+00 Coeff: -0.232D+00 0.505D+00 0.861D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.51D-04 DE=-9.40D-08 OVMax= 1.96D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.13D-07 CP: 1.00D+00 9.39D-01 1.03D+00 1.21D+00 2.06D+00 CP: 2.44D+00 2.38D+00 2.19D+00 1.20D+00 E= -4347.28312571414 Delta-E= -0.000000016855 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28312571414 IErMin=10 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.380D-02-0.258D-02-0.258D-01-0.510D-02 0.142D+00 Coeff-Com: -0.157D+00-0.262D+00 0.142D+00 0.117D+01 Coeff: -0.261D-04 0.380D-02-0.258D-02-0.258D-01-0.510D-02 0.142D+00 Coeff: -0.157D+00-0.262D+00 0.142D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.07D-04 DE=-1.69D-08 OVMax= 1.61D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 9.38D-01 1.03D+00 1.21D+00 2.09D+00 CP: 2.48D+00 2.52D+00 2.55D+00 1.61D+00 1.66D+00 E= -4347.28312572582 Delta-E= -0.000000011678 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28312572582 IErMin=11 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 5.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-04 0.537D-02 0.571D-03-0.208D-01-0.277D-01 0.750D-01 Coeff-Com: 0.936D-01-0.865D-01-0.359D+00-0.279D+00 0.160D+01 Coeff: -0.680D-04 0.537D-02 0.571D-03-0.208D-01-0.277D-01 0.750D-01 Coeff: 0.936D-01-0.865D-01-0.359D+00-0.279D+00 0.160D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.68D-07 MaxDP=8.32D-05 DE=-1.17D-08 OVMax= 1.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 9.38D-01 1.03D+00 1.21D+00 2.11D+00 CP: 2.51D+00 2.57D+00 2.80D+00 1.90D+00 2.44D+00 CP: 2.09D+00 E= -4347.28312573229 Delta-E= -0.000000006468 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28312573229 IErMin=12 ErrMin= 4.36D-07 ErrMax= 4.36D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.287D-02 0.779D-03 0.159D-01 0.951D-02-0.776D-01 Coeff-Com: 0.382D-01 0.135D+00-0.610D-02-0.353D+00-0.334D+00 0.157D+01 Coeff: 0.281D-04-0.287D-02 0.779D-03 0.159D-01 0.951D-02-0.776D-01 Coeff: 0.382D-01 0.135D+00-0.610D-02-0.353D+00-0.334D+00 0.157D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=5.45D-05 DE=-6.47D-09 OVMax= 8.92D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 7.64D-08 CP: 1.00D+00 9.37D-01 1.03D+00 1.21D+00 2.12D+00 CP: 2.53D+00 2.62D+00 2.91D+00 2.06D+00 2.95D+00 CP: 2.89D+00 1.97D+00 E= -4347.28312572954 Delta-E= 0.000000002747 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28312573229 IErMin=13 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.121D-02-0.237D-04 0.433D-02 0.678D-02-0.167D-01 Coeff-Com: -0.259D-01 0.228D-01 0.814D-01 0.894D-01-0.421D+00 0.353D-01 Coeff-Com: 0.122D+01 Coeff: 0.158D-04-0.121D-02-0.237D-04 0.433D-02 0.678D-02-0.167D-01 Coeff: -0.259D-01 0.228D-01 0.814D-01 0.894D-01-0.421D+00 0.353D-01 Coeff: 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.30D-05 DE= 2.75D-09 OVMax= 3.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 8.05D-08 CP: 1.00D+00 9.37D-01 1.03D+00 1.21D+00 2.12D+00 CP: 2.54D+00 2.63D+00 2.95D+00 2.11D+00 3.00D+00 CP: 3.00D+00 2.35D+00 1.80D+00 E= -4347.28312572042 Delta-E= 0.000000009128 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.28312573229 IErMin=14 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-05 0.670D-03-0.172D-03-0.390D-02-0.214D-02 0.200D-01 Coeff-Com: -0.131D-01-0.314D-01 0.423D-03 0.987D-01 0.633D-01-0.405D+00 Coeff-Com: 0.949D-01 0.118D+01 Coeff: -0.596D-05 0.670D-03-0.172D-03-0.390D-02-0.214D-02 0.200D-01 Coeff: -0.131D-01-0.314D-01 0.423D-03 0.987D-01 0.633D-01-0.405D+00 Coeff: 0.949D-01 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=1.09D-05 DE= 9.13D-09 OVMax= 1.48D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 9.37D-01 1.03D+00 1.21D+00 2.12D+00 CP: 2.54D+00 2.64D+00 2.96D+00 2.13D+00 3.00D+00 CP: 3.00D+00 2.51D+00 2.28D+00 1.52D+00 E= -4347.28312571777 Delta-E= 0.000000002648 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4347.28312573229 IErMin=15 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 2.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-05 0.307D-03-0.299D-04-0.115D-02-0.141D-02 0.453D-02 Coeff-Com: 0.503D-02-0.590D-02-0.181D-01-0.136D-01 0.883D-01-0.823D-02 Coeff-Com: -0.257D+00-0.381D-01 0.125D+01 Coeff: -0.408D-05 0.307D-03-0.299D-04-0.115D-02-0.141D-02 0.453D-02 Coeff: 0.503D-02-0.590D-02-0.181D-01-0.136D-01 0.883D-01-0.823D-02 Coeff: -0.257D+00-0.381D-01 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.58D-06 DE= 2.65D-09 OVMax= 5.79D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 9.37D-01 1.03D+00 1.21D+00 2.12D+00 CP: 2.54D+00 2.64D+00 2.97D+00 2.13D+00 3.00D+00 CP: 3.00D+00 2.55D+00 2.47D+00 1.72D+00 1.73D+00 E= -4347.28312572145 Delta-E= -0.000000003685 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=12 EnMin= -4347.28312573229 IErMin=16 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.166D-03 0.451D-04 0.961D-03 0.625D-03-0.537D-02 Coeff-Com: 0.343D-02 0.871D-02-0.614D-03-0.269D-01-0.198D-01 0.123D+00 Coeff-Com: -0.548D-01-0.376D+00 0.183D+00 0.116D+01 Coeff: 0.132D-05-0.166D-03 0.451D-04 0.961D-03 0.625D-03-0.537D-02 Coeff: 0.343D-02 0.871D-02-0.614D-03-0.269D-01-0.198D-01 0.123D+00 Coeff: -0.548D-01-0.376D+00 0.183D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.05D-06 DE=-3.69D-09 OVMax= 3.81D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.90D-09 CP: 1.00D+00 9.37D-01 1.03D+00 1.21D+00 2.12D+00 CP: 2.54D+00 2.64D+00 2.97D+00 2.13D+00 3.00D+00 CP: 3.00D+00 2.57D+00 2.56D+00 1.84D+00 2.29D+00 CP: 1.43D+00 E= -4347.28312577622 Delta-E= -0.000000054762 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4347.28312577622 IErMin=17 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 3.68D-14 BMatP= 1.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.103D-03 0.261D-04 0.430D-03 0.458D-03-0.198D-02 Coeff-Com: -0.780D-03 0.325D-02 0.365D-02-0.187D-02-0.238D-01 0.261D-01 Coeff-Com: 0.500D-01-0.642D-01-0.244D+00 0.197D+00 0.106D+01 Coeff: 0.124D-05-0.103D-03 0.261D-04 0.430D-03 0.458D-03-0.198D-02 Coeff: -0.780D-03 0.325D-02 0.365D-02-0.187D-02-0.238D-01 0.261D-01 Coeff: 0.500D-01-0.642D-01-0.244D+00 0.197D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.52D-09 MaxDP=7.60D-07 DE=-5.48D-08 OVMax= 1.35D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28312578 A.U. after 17 cycles Convg = 0.7520D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635024867190D+03 PE=-4.104738367086D+04 EE= 1.925581638526D+04 Leave Link 502 at Tue Jul 29 04:39:45 2008, MaxMem= 1009254400 cpu: 10420.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27155 LenP2D= 95134. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 04:41:55 2008, MaxMem= 1009254400 cpu: 237.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 04:42:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 05:02:26 2008, MaxMem= 1009254400 cpu: 2405.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.55795385D-13 5.54223334D-12-4.51729879D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.004299257 2 47 -0.002673610 -0.006427988 -0.001264245 3 47 -0.002673610 0.006427988 -0.001264245 4 47 0.002673610 -0.006427988 -0.001264245 5 47 0.002673610 0.006427988 -0.001264245 6 47 0.001110124 0.000826850 -0.002108092 7 47 -0.000059909 0.000000000 0.001056570 8 47 0.001110124 -0.000826850 -0.002108092 9 47 0.000000000 -0.001037581 0.000910408 10 47 0.000000000 0.000000000 0.006032198 11 47 0.000000000 0.001037581 0.000910408 12 47 -0.001110124 0.000826850 -0.002108092 13 47 0.000059909 0.000000000 0.001056570 14 47 -0.001110124 -0.000826850 -0.002108092 15 47 0.001833739 -0.000547910 -0.000506218 16 47 0.003546101 -0.003026128 -0.001311220 17 47 -0.003546101 -0.003026128 -0.001311220 18 47 -0.001833739 -0.000547910 -0.000506218 19 47 0.002192452 0.001008670 -0.000189544 20 47 0.005039246 0.000334011 0.001812967 21 47 -0.005039246 0.000334011 0.001812967 22 47 -0.002192452 0.001008670 -0.000189544 23 47 0.002192452 -0.001008670 -0.000189544 24 47 0.005039246 -0.000334011 0.001812967 25 47 -0.005039246 -0.000334011 0.001812967 26 47 -0.002192452 -0.001008670 -0.000189544 27 47 0.001833739 0.000547910 -0.000506218 28 47 0.003546101 0.003026128 -0.001311220 29 47 -0.003546101 0.003026128 -0.001311220 30 47 -0.001833739 0.000547910 -0.000506218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006427988 RMS 0.002437479 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.004299( 61) 2 Ag -0.002674( 2) -0.006428( 32) -0.001264( 62) 3 Ag -0.002674( 3) 0.006428( 33) -0.001264( 63) 4 Ag 0.002674( 4) -0.006428( 34) -0.001264( 64) 5 Ag 0.002674( 5) 0.006428( 35) -0.001264( 65) 6 Ag 0.001110( 6) 0.000827( 36) -0.002108( 66) 7 Ag -0.000060( 7) 0.000000( 37) 0.001057( 67) 8 Ag 0.001110( 8) -0.000827( 38) -0.002108( 68) 9 Ag 0.000000( 9) -0.001038( 39) 0.000910( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006032( 70) 11 Ag 0.000000( 11) 0.001038( 41) 0.000910( 71) 12 Ag -0.001110( 12) 0.000827( 42) -0.002108( 72) 13 Ag 0.000060( 13) 0.000000( 43) 0.001057( 73) 14 Ag -0.001110( 14) -0.000827( 44) -0.002108( 74) 15 Ag 0.001834( 15) -0.000548( 45) -0.000506( 75) 16 Ag 0.003546( 16) -0.003026( 46) -0.001311( 76) 17 Ag -0.003546( 17) -0.003026( 47) -0.001311( 77) 18 Ag -0.001834( 18) -0.000548( 48) -0.000506( 78) 19 Ag 0.002192( 19) 0.001009( 49) -0.000190( 79) 20 Ag 0.005039( 20) 0.000334( 50) 0.001813( 80) 21 Ag -0.005039( 21) 0.000334( 51) 0.001813( 81) 22 Ag -0.002192( 22) 0.001009( 52) -0.000190( 82) 23 Ag 0.002192( 23) -0.001009( 53) -0.000190( 83) 24 Ag 0.005039( 24) -0.000334( 54) 0.001813( 84) 25 Ag -0.005039( 25) -0.000334( 55) 0.001813( 85) 26 Ag -0.002192( 26) -0.001009( 56) -0.000190( 86) 27 Ag 0.001834( 27) 0.000548( 57) -0.000506( 87) 28 Ag 0.003546( 28) 0.003026( 58) -0.001311( 88) 29 Ag -0.003546( 29) 0.003026( 59) -0.001311( 89) 30 Ag -0.001834( 30) 0.000548( 60) -0.000506( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006427988 RMS 0.002437479 Leave Link 716 at Tue Jul 29 05:02:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 27 28 26 30 The second derivative matrix: a x b y d a 4.15700 x 1.69365 1.20512 b -1.97293 -0.84764 2.10330 y -1.51332 -1.70981 -0.30598 4.10158 d 0.31252 0.25260 -1.31758 0.77559 1.73819 c 0.93912 0.91945 0.14762 -2.41760 -0.31609 c c 1.34368 Eigenvalues --- -0.11161 0.06915 0.22949 1.51370 4.96130 Eigenvalues --- 7.98685 RFO step: Lambda=-1.11612857D-01. Quartic linear search produced a step of -0.00056. Maximum step size ( 0.090) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90357 -0.00331 -0.00001 0.00932 0.00931 2.91288 x 4.41067 -0.00506 0.00001 -0.03327 -0.03326 4.37741 b 5.93774 -0.00555 0.00000 0.00105 0.00105 5.93879 y 8.53920 0.00153 0.00001 -0.04989 -0.04988 8.48933 d 8.79109 -0.00181 0.00000 0.01352 0.01352 8.80461 c 12.63450 -0.00078 0.00002 -0.06504 -0.06502 12.56949 Item Value Threshold Converged? Maximum Force 0.005553 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.065017 0.001800 NO RMS Displacement 0.036723 0.001200 NO Predicted change in Energy=-5.326149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 05:02:55 2008, MaxMem= 1009254400 cpu: 9.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.541432 -1.541432 2.316426 3 3 Ag 0 -1.541432 1.541432 2.316426 4 4 Ag 0 1.541432 -1.541432 2.316426 5 5 Ag 0 1.541432 1.541432 2.316426 6 6 Ag 0 -3.142674 -3.142674 4.492359 7 7 Ag 0 -3.142674 0.000000 4.492359 8 8 Ag 0 -3.142674 3.142674 4.492359 9 9 Ag 0 0.000000 -3.142674 4.492359 10 10 Ag 0 0.000000 0.000000 4.492359 11 11 Ag 0 0.000000 3.142674 4.492359 12 12 Ag 0 3.142674 -3.142674 4.492359 13 13 Ag 0 3.142674 0.000000 4.492359 14 14 Ag 0 3.142674 3.142674 4.492359 15 15 Ag 0 -4.659198 -4.659198 6.651485 16 16 Ag 0 -1.541432 -4.659198 6.651485 17 17 Ag 0 1.541432 -4.659198 6.651485 18 18 Ag 0 4.659198 -4.659198 6.651485 19 19 Ag 0 -4.659198 -1.541432 6.651485 20 20 Ag 0 -1.541432 -1.541432 6.651485 21 21 Ag 0 1.541432 -1.541432 6.651485 22 22 Ag 0 4.659198 -1.541432 6.651485 23 23 Ag 0 -4.659198 1.541432 6.651485 24 24 Ag 0 -1.541432 1.541432 6.651485 25 25 Ag 0 1.541432 1.541432 6.651485 26 26 Ag 0 4.659198 1.541432 6.651485 27 27 Ag 0 -4.659198 4.659198 6.651485 28 28 Ag 0 -1.541432 4.659198 6.651485 29 29 Ag 0 1.541432 4.659198 6.651485 30 30 Ag 0 4.659198 4.659198 6.651485 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.541432 -1.541432 2.316426 3 47 10471001 -1.541432 1.541432 2.316426 4 47 10471001 1.541432 -1.541432 2.316426 5 47 10471001 1.541432 1.541432 2.316426 6 47 10471001 -3.142674 -3.142674 4.492359 7 47 10471001 -3.142674 0.000000 4.492359 8 47 10471001 -3.142674 3.142674 4.492359 9 47 10471001 0.000000 -3.142674 4.492359 10 47 10471001 0.000000 0.000000 4.492359 11 47 10471001 0.000000 3.142674 4.492359 12 47 10471001 3.142674 -3.142674 4.492359 13 47 10471001 3.142674 0.000000 4.492359 14 47 10471001 3.142674 3.142674 4.492359 15 47 10471001 -4.659198 -4.659198 6.651485 16 47 10471001 -1.541432 -4.659198 6.651485 17 47 10471001 1.541432 -4.659198 6.651485 18 47 10471001 4.659198 -4.659198 6.651485 19 47 10471001 -4.659198 -1.541432 6.651485 20 47 10471001 -1.541432 -1.541432 6.651485 21 47 10471001 1.541432 -1.541432 6.651485 22 47 10471001 4.659198 -1.541432 6.651485 23 47 10471001 -4.659198 1.541432 6.651485 24 47 10471001 -1.541432 1.541432 6.651485 25 47 10471001 1.541432 1.541432 6.651485 26 47 10471001 4.659198 1.541432 6.651485 27 47 10471001 -4.659198 4.659198 6.651485 28 47 10471001 -1.541432 4.659198 6.651485 29 47 10471001 1.541432 4.659198 6.651485 30 47 10471001 4.659198 4.659198 6.651485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.180857 0.000000 3 Ag 3.180857 3.082864 0.000000 4 Ag 3.180857 3.082864 4.359828 0.000000 5 Ag 3.180857 4.359828 3.082864 3.082864 0.000000 6 Ag 6.319343 3.140484 5.407358 5.407358 6.972546 7 Ag 5.482489 3.110414 3.110414 5.389949 5.389949 8 Ag 6.319343 5.407358 3.140484 6.972546 5.407358 9 Ag 5.482489 3.110414 5.389949 3.110414 5.389949 10 Ag 4.492359 3.080050 3.080050 3.080050 3.080050 11 Ag 5.482489 5.389949 3.110414 5.389949 3.110414 12 Ag 6.319343 5.407358 6.972546 3.140484 5.407358 13 Ag 5.482489 5.389949 5.389949 3.110414 3.110414 14 Ag 6.319343 6.972546 5.407358 5.407358 3.140484 15 Ag 9.362612 6.183338 8.182971 8.182971 9.782043 16 Ag 8.265978 5.339776 7.565749 6.165814 8.169737 17 Ag 8.265978 6.165814 8.169737 5.339776 7.565749 18 Ag 9.362612 8.182971 9.782043 6.183338 8.182971 19 Ag 8.265978 5.339776 6.165814 7.565749 8.169737 20 Ag 6.999592 4.335060 5.319473 5.319473 6.148239 21 Ag 6.999592 5.319473 6.148239 4.335060 5.319473 22 Ag 8.265978 7.565749 8.169737 5.339776 6.165814 23 Ag 8.265978 6.165814 5.339776 8.169737 7.565749 24 Ag 6.999592 5.319473 4.335060 6.148239 5.319473 25 Ag 6.999592 6.148239 5.319473 5.319473 4.335060 26 Ag 8.265978 8.169737 7.565749 6.165814 5.339776 27 Ag 9.362612 8.182971 6.183338 9.782043 8.182971 28 Ag 8.265978 7.565749 5.339776 8.169737 6.165814 29 Ag 8.265978 8.169737 6.165814 7.565749 5.339776 30 Ag 9.362612 9.782043 8.182971 8.182971 6.183338 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.142674 0.000000 8 Ag 6.285349 3.142674 0.000000 9 Ag 3.142674 4.444413 7.027234 0.000000 10 Ag 4.444413 3.142674 4.444413 3.142674 0.000000 11 Ag 7.027234 4.444413 3.142674 6.285349 3.142674 12 Ag 6.285349 7.027234 8.888826 3.142674 4.444413 13 Ag 7.027234 6.285349 7.027234 4.444413 3.142674 14 Ag 8.888826 7.027234 6.285349 7.027234 4.444413 15 Ag 3.043274 5.354418 8.235951 5.354418 6.933836 16 Ag 3.086365 5.379027 8.251970 3.055762 5.361526 17 Ag 5.376107 6.950598 9.352641 3.055762 5.361526 18 Ag 8.235951 9.340191 11.242787 5.354418 6.933836 19 Ag 3.086365 3.055762 5.376107 5.379027 5.361526 20 Ag 3.128863 3.098680 5.400616 3.098680 3.068200 21 Ag 5.400616 5.383186 6.967319 3.098680 3.068200 22 Ag 8.251970 8.240574 9.352641 5.379027 5.361526 23 Ag 5.376107 3.055762 3.086365 6.950598 5.361526 24 Ag 5.400616 3.098680 3.128863 5.383186 3.068200 25 Ag 6.967319 5.383186 5.400616 5.383186 3.068200 26 Ag 9.352641 8.240574 8.251970 6.950598 5.361526 27 Ag 8.235951 5.354418 3.043274 9.340191 6.933836 28 Ag 8.251970 5.379027 3.086365 8.240574 5.361526 29 Ag 9.352641 6.950598 5.376107 8.240574 5.361526 30 Ag 11.242787 9.340191 8.235951 9.340191 6.933836 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.027234 0.000000 13 Ag 4.444413 3.142674 0.000000 14 Ag 3.142674 6.285349 3.142674 0.000000 15 Ag 9.340191 8.235951 9.340191 11.242787 0.000000 16 Ag 8.240574 5.376107 6.950598 9.352641 3.117766 17 Ag 8.240574 3.086365 5.379027 8.251970 6.200630 18 Ag 9.340191 3.043274 5.354418 8.235951 9.318396 19 Ag 6.950598 8.251970 8.240574 9.352641 3.117766 20 Ag 5.383186 5.400616 5.383186 6.967319 4.409187 21 Ag 5.383186 3.128863 3.098680 5.400616 6.940337 22 Ag 6.950598 3.086365 3.055762 5.376107 9.826137 23 Ag 5.379027 9.352641 8.240574 8.251970 6.200630 24 Ag 3.098680 6.967319 5.383186 5.400616 6.940337 25 Ag 3.098680 5.400616 3.098680 3.128863 8.769015 26 Ag 5.379027 5.376107 3.055762 3.086365 11.192869 27 Ag 5.354418 11.242787 9.340191 8.235951 9.318396 28 Ag 3.055762 9.352641 6.950598 5.376107 9.826137 29 Ag 3.055762 8.251970 5.379027 3.086365 11.192869 30 Ag 5.354418 8.235951 5.354418 3.043274 13.178202 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.082864 0.000000 18 Ag 6.200630 3.117766 0.000000 19 Ag 4.409187 6.940337 9.826137 0.000000 20 Ag 3.117766 4.384577 6.940337 3.117766 0.000000 21 Ag 4.384577 3.117766 4.409187 6.200630 3.082864 22 Ag 6.940337 4.409187 3.117766 9.318396 6.200630 23 Ag 6.940337 8.769015 11.192869 3.082864 4.384577 24 Ag 6.200630 6.924728 8.769015 4.384577 3.082864 25 Ag 6.924728 6.200630 6.940337 6.924728 4.359828 26 Ag 8.769015 6.940337 6.200630 9.815118 6.924728 27 Ag 9.826137 11.192869 13.178202 6.200630 6.940337 28 Ag 9.318396 9.815118 11.192869 6.940337 6.200630 29 Ag 9.815118 9.318396 9.826137 8.769015 6.924728 30 Ag 11.192869 9.826137 9.318396 11.192869 8.769015 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.117766 0.000000 23 Ag 6.924728 9.815118 0.000000 24 Ag 4.359828 6.924728 3.117766 0.000000 25 Ag 3.082864 4.384577 6.200630 3.082864 0.000000 26 Ag 4.384577 3.082864 9.318396 6.200630 3.117766 27 Ag 8.769015 11.192869 3.117766 4.409187 6.940337 28 Ag 6.924728 8.769015 4.409187 3.117766 4.384577 29 Ag 6.200630 6.940337 6.940337 4.384577 3.117766 30 Ag 6.940337 6.200630 9.826137 6.940337 4.409187 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.826137 0.000000 28 Ag 6.940337 3.117766 0.000000 29 Ag 4.409187 6.200630 3.082864 0.000000 30 Ag 3.117766 9.318396 6.200630 3.117766 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.204023 2 47 10471001 1.541432 1.541432 2.887598 3 47 10471001 -1.541432 1.541432 2.887598 4 47 10471001 1.541432 -1.541432 2.887598 5 47 10471001 -1.541432 -1.541432 2.887598 6 47 10471001 3.142674 3.142674 0.711664 7 47 10471001 0.000000 3.142674 0.711664 8 47 10471001 -3.142674 3.142674 0.711664 9 47 10471001 3.142674 0.000000 0.711664 10 47 10471001 0.000000 0.000000 0.711664 11 47 10471001 -3.142674 0.000000 0.711664 12 47 10471001 3.142674 -3.142674 0.711664 13 47 10471001 0.000000 -3.142674 0.711664 14 47 10471001 -3.142674 -3.142674 0.711664 15 47 10471001 4.659198 4.659198 -1.447462 16 47 10471001 4.659198 1.541432 -1.447462 17 47 10471001 4.659198 -1.541432 -1.447462 18 47 10471001 4.659198 -4.659198 -1.447462 19 47 10471001 1.541432 4.659198 -1.447462 20 47 10471001 1.541432 1.541432 -1.447462 21 47 10471001 1.541432 -1.541432 -1.447462 22 47 10471001 1.541432 -4.659198 -1.447462 23 47 10471001 -1.541432 4.659198 -1.447462 24 47 10471001 -1.541432 1.541432 -1.447462 25 47 10471001 -1.541432 -1.541432 -1.447462 26 47 10471001 -1.541432 -4.659198 -1.447462 27 47 10471001 -4.659198 4.659198 -1.447462 28 47 10471001 -4.659198 1.541432 -1.447462 29 47 10471001 -4.659198 -1.541432 -1.447462 30 47 10471001 -4.659198 -4.659198 -1.447462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131334 0.0131334 0.0090412 Leave Link 202 at Tue Jul 29 05:03:07 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15807.9241583513 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 05:03:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95168. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 05:04:43 2008, MaxMem= 1009254400 cpu: 148.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 05:04:54 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?D) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?H) (?G) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?F) (?F) (?G) (?H) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?H) (?H) (?G) (?F) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?H) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?K) (?F) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29691.9204844245 Leave Link 401 at Tue Jul 29 05:06:04 2008, MaxMem= 1009254400 cpu: 113.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28308404412 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28308404412 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 GapD= 0.108 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.54D-04 MaxDP=5.84D-02 OVMax= 2.36D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-04 CP: 1.00D+00 E= -4347.28314808297 Delta-E= -0.000064038850 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28314808297 IErMin= 2 ErrMin= 6.42D-05 ErrMax= 6.42D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.102D+01 Coeff: -0.170D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=9.26D-03 DE=-6.40D-05 OVMax= 1.06D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 9.98D-01 E= -4347.28315203364 Delta-E= -0.000003950670 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28315203364 IErMin= 3 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.349D+00 0.662D+00 Coeff: -0.114D-01 0.349D+00 0.662D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.59D-06 MaxDP=1.25D-03 DE=-3.95D-06 OVMax= 5.12D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 1.00D+00 9.95D-01 1.04D+00 E= -4347.28315311233 Delta-E= -0.000001078683 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28315311233 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.124D+00 0.217D+00 0.906D+00 Coeff: 0.424D-03-0.124D+00 0.217D+00 0.906D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=6.09D-04 DE=-1.08D-06 OVMax= 3.73D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.16D-06 CP: 1.00D+00 9.92D-01 1.11D+00 9.34D-01 E= -4347.28315362137 Delta-E= -0.000000509041 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28315362137 IErMin= 5 ErrMin= 8.95D-06 ErrMax= 8.95D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.111D+00-0.371D-01 0.331D+00 0.815D+00 Coeff: 0.206D-02-0.111D+00-0.371D-01 0.331D+00 0.815D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.59D-04 DE=-5.09D-07 OVMax= 2.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 9.90D-01 1.12D+00 1.06D+00 1.25D+00 E= -4347.28315377421 Delta-E= -0.000000152839 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28315377421 IErMin= 6 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.370D-01-0.386D-01-0.211D+00-0.674D-01 0.128D+01 Coeff: -0.223D-03 0.370D-01-0.386D-01-0.211D+00-0.674D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.74D-04 DE=-1.53D-07 OVMax= 2.57D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 1.00D+00 9.88D-01 1.09D+00 1.09D+00 1.63D+00 CP: 1.59D+00 E= -4347.28315385406 Delta-E= -0.000000079857 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28315385406 IErMin= 7 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-03 0.365D-01 0.192D-02-0.126D+00-0.196D+00 0.209D+00 Coeff-Com: 0.108D+01 Coeff: -0.575D-03 0.365D-01 0.192D-02-0.126D+00-0.196D+00 0.209D+00 Coeff: 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.68D-04 DE=-7.99D-08 OVMax= 1.95D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.00D+00 9.87D-01 1.08D+00 1.09D+00 1.78D+00 CP: 2.04D+00 1.99D+00 E= -4347.28315388479 Delta-E= -0.000000030726 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28315388479 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.261D-01 0.180D-01 0.117D+00 0.874D-01-0.578D+00 Coeff-Com: -0.202D+00 0.158D+01 Coeff: 0.269D-03-0.261D-01 0.180D-01 0.117D+00 0.874D-01-0.578D+00 Coeff: -0.202D+00 0.158D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.21D-04 DE=-3.07D-08 OVMax= 2.20D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 9.85D-01 1.08D+00 1.10D+00 1.85D+00 CP: 2.36D+00 3.00D+00 1.82D+00 E= -4347.28315390709 Delta-E= -0.000000022301 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28315390709 IErMin= 9 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 5.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.217D-01 0.704D-02 0.827D-01 0.102D+00-0.298D+00 Coeff-Com: -0.492D+00 0.775D+00 0.845D+00 Coeff: 0.279D-03-0.217D-01 0.704D-02 0.827D-01 0.102D+00-0.298D+00 Coeff: -0.492D+00 0.775D+00 0.845D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=9.17D-05 DE=-2.23D-08 OVMax= 1.12D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 9.84D-01 1.08D+00 1.10D+00 1.88D+00 CP: 2.54D+00 3.00D+00 2.53D+00 1.63D+00 E= -4347.28315391444 Delta-E= -0.000000007349 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28315391444 IErMin=10 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.745D-02-0.614D-02-0.406D-01-0.209D-01 0.228D+00 Coeff-Com: 0.183D-01-0.662D+00 0.122D+00 0.135D+01 Coeff: -0.480D-04 0.745D-02-0.614D-02-0.406D-01-0.209D-01 0.228D+00 Coeff: 0.183D-01-0.662D+00 0.122D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.54D-07 MaxDP=7.77D-05 DE=-7.35D-09 OVMax= 1.05D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.84D-01 1.08D+00 1.10D+00 1.90D+00 CP: 2.67D+00 3.00D+00 3.00D+00 2.48D+00 1.67D+00 E= -4347.28315392340 Delta-E= -0.000000008964 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28315392340 IErMin=11 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 8.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-04 0.640D-02-0.143D-02-0.249D-01-0.258D-01 0.695D-01 Coeff-Com: 0.147D+00-0.200D+00-0.242D+00-0.103D+00 0.137D+01 Coeff: -0.845D-04 0.640D-02-0.143D-02-0.249D-01-0.258D-01 0.695D-01 Coeff: 0.147D+00-0.200D+00-0.242D+00-0.103D+00 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=3.03D-05 DE=-8.96D-09 OVMax= 5.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 9.83D-01 1.08D+00 1.10D+00 1.91D+00 CP: 2.73D+00 3.00D+00 3.00D+00 2.92D+00 2.03D+00 CP: 1.89D+00 E= -4347.28315392555 Delta-E= -0.000000002150 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28315392555 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-05-0.129D-02 0.178D-02 0.786D-02 0.317D-02-0.538D-01 Coeff-Com: 0.107D-01 0.153D+00-0.594D-01-0.373D+00 0.195D+00 0.112D+01 Coeff: 0.436D-05-0.129D-02 0.178D-02 0.786D-02 0.317D-02-0.538D-01 Coeff: 0.107D-01 0.153D+00-0.594D-01-0.373D+00 0.195D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.31D-05 DE=-2.15D-09 OVMax= 1.93D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 9.83D-01 1.08D+00 1.11D+00 1.91D+00 CP: 2.75D+00 3.00D+00 3.00D+00 3.00D+00 2.14D+00 CP: 2.30D+00 1.32D+00 E= -4347.28315392293 Delta-E= 0.000000002619 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28315392555 IErMin=13 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 9.52D-13 BMatP= 4.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.122D-02 0.469D-03 0.475D-02 0.464D-02-0.144D-01 Coeff-Com: -0.274D-01 0.447D-01 0.449D-01-0.800D-02-0.286D+00 0.128D+00 Coeff-Com: 0.111D+01 Coeff: 0.158D-04-0.122D-02 0.469D-03 0.475D-02 0.464D-02-0.144D-01 Coeff: -0.274D-01 0.447D-01 0.449D-01-0.800D-02-0.286D+00 0.128D+00 Coeff: 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=8.16D-06 DE= 2.62D-09 OVMax= 6.42D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 9.83D-01 1.08D+00 1.11D+00 1.91D+00 CP: 2.76D+00 3.00D+00 3.00D+00 3.00D+00 2.19D+00 CP: 2.47D+00 1.49D+00 1.50D+00 E= -4347.28315392356 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.28315392555 IErMin=14 ErrMin= 2.85D-08 ErrMax= 2.85D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 9.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-06 0.272D-03-0.348D-03-0.174D-02-0.488D-03 0.114D-01 Coeff-Com: -0.231D-02-0.346D-01 0.212D-01 0.844D-01-0.713D-01-0.227D+00 Coeff-Com: 0.128D+00 0.109D+01 Coeff: -0.937D-06 0.272D-03-0.348D-03-0.174D-02-0.488D-03 0.114D-01 Coeff: -0.231D-02-0.346D-01 0.212D-01 0.844D-01-0.713D-01-0.227D+00 Coeff: 0.128D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.16D-06 DE=-6.22D-10 OVMax= 2.28D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 9.83D-01 1.08D+00 1.11D+00 1.91D+00 CP: 2.76D+00 3.00D+00 3.00D+00 3.00D+00 2.19D+00 CP: 2.49D+00 1.52D+00 1.64D+00 1.24D+00 E= -4347.28315393114 Delta-E= -0.000000007582 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28315393114 IErMin=15 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-05 0.421D-03-0.181D-03-0.169D-02-0.157D-02 0.605D-02 Coeff-Com: 0.788D-02-0.196D-01-0.750D-02 0.118D-01 0.705D-01-0.645D-01 Coeff-Com: -0.258D+00 0.914D-01 0.117D+01 Coeff: -0.534D-05 0.421D-03-0.181D-03-0.169D-02-0.157D-02 0.605D-02 Coeff: 0.788D-02-0.196D-01-0.750D-02 0.118D-01 0.705D-01-0.645D-01 Coeff: -0.258D+00 0.914D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=6.78D-07 DE=-7.58D-09 OVMax= 1.22D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28315393 A.U. after 15 cycles Convg = 0.6710D-08 -V/T = 3.6588 S**2 = 0.0000 KE= 1.635024175445D+03 PE=-4.104470630120D+04 EE= 1.925447481347D+04 Leave Link 502 at Tue Jul 29 06:23:06 2008, MaxMem= 1009254400 cpu: 9170.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95168. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 06:25:15 2008, MaxMem= 1009254400 cpu: 234.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 06:25:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 06:45:47 2008, MaxMem= 1009254400 cpu: 2408.5 (Enter /share/apps//g03/l716.exe) Dipole = 2.01794137D-12-5.34328137D-12-4.83666941D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003864092 2 47 -0.002426403 -0.006236465 -0.001478921 3 47 -0.002426403 0.006236465 -0.001478921 4 47 0.002426403 -0.006236465 -0.001478921 5 47 0.002426403 0.006236465 -0.001478921 6 47 0.000948477 0.000686331 -0.002186909 7 47 -0.000287856 0.000000000 0.001168574 8 47 0.000948477 -0.000686331 -0.002186909 9 47 0.000000000 -0.001231839 0.000955479 10 47 0.000000000 0.000000000 0.006055359 11 47 0.000000000 0.001231839 0.000955479 12 47 -0.000948477 0.000686331 -0.002186909 13 47 0.000287856 0.000000000 0.001168574 14 47 -0.000948477 -0.000686331 -0.002186909 15 47 0.001913295 -0.000494026 -0.000527520 16 47 0.003708109 -0.002999491 -0.001235292 17 47 -0.003708109 -0.002999491 -0.001235292 18 47 -0.001913295 -0.000494026 -0.000527520 19 47 0.002198493 0.001232637 -0.000114847 20 47 0.005193874 0.000525709 0.002001599 21 47 -0.005193874 0.000525709 0.002001599 22 47 -0.002198493 0.001232637 -0.000114847 23 47 0.002198493 -0.001232637 -0.000114847 24 47 0.005193874 -0.000525709 0.002001599 25 47 -0.005193874 -0.000525709 0.002001599 26 47 -0.002198493 -0.001232637 -0.000114847 27 47 0.001913295 0.000494026 -0.000527520 28 47 0.003708109 0.002999491 -0.001235292 29 47 -0.003708109 0.002999491 -0.001235292 30 47 -0.001913295 0.000494026 -0.000527520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236465 RMS 0.002440778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003864( 61) 2 Ag -0.002426( 2) -0.006236( 32) -0.001479( 62) 3 Ag -0.002426( 3) 0.006236( 33) -0.001479( 63) 4 Ag 0.002426( 4) -0.006236( 34) -0.001479( 64) 5 Ag 0.002426( 5) 0.006236( 35) -0.001479( 65) 6 Ag 0.000948( 6) 0.000686( 36) -0.002187( 66) 7 Ag -0.000288( 7) 0.000000( 37) 0.001169( 67) 8 Ag 0.000948( 8) -0.000686( 38) -0.002187( 68) 9 Ag 0.000000( 9) -0.001232( 39) 0.000955( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.006055( 70) 11 Ag 0.000000( 11) 0.001232( 41) 0.000955( 71) 12 Ag -0.000948( 12) 0.000686( 42) -0.002187( 72) 13 Ag 0.000288( 13) 0.000000( 43) 0.001169( 73) 14 Ag -0.000948( 14) -0.000686( 44) -0.002187( 74) 15 Ag 0.001913( 15) -0.000494( 45) -0.000528( 75) 16 Ag 0.003708( 16) -0.002999( 46) -0.001235( 76) 17 Ag -0.003708( 17) -0.002999( 47) -0.001235( 77) 18 Ag -0.001913( 18) -0.000494( 48) -0.000528( 78) 19 Ag 0.002198( 19) 0.001233( 49) -0.000115( 79) 20 Ag 0.005194( 20) 0.000526( 50) 0.002002( 80) 21 Ag -0.005194( 21) 0.000526( 51) 0.002002( 81) 22 Ag -0.002198( 22) 0.001233( 52) -0.000115( 82) 23 Ag 0.002198( 23) -0.001233( 53) -0.000115( 83) 24 Ag 0.005194( 24) -0.000526( 54) 0.002002( 84) 25 Ag -0.005194( 25) -0.000526( 55) 0.002002( 85) 26 Ag -0.002198( 26) -0.001233( 56) -0.000115( 86) 27 Ag 0.001913( 27) 0.000494( 57) -0.000528( 87) 28 Ag 0.003708( 28) 0.002999( 58) -0.001235( 88) 29 Ag -0.003708( 29) 0.002999( 59) -0.001235( 89) 30 Ag -0.001913( 30) 0.000494( 60) -0.000528( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006236465 RMS 0.002440778 Leave Link 716 at Tue Jul 29 06:46:02 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 27 28 29 26 30 31 Trust test= 5.29D-02 RLast= 9.00D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.80128 x 1.68260 1.34068 b -1.20086 -1.00610 1.62677 y -2.15162 -1.67669 0.07855 3.85847 d 0.42812 0.43218 -1.54142 0.81467 1.98596 c 1.24502 0.94086 -0.01473 -2.22737 -0.36718 c c 1.33525 Eigenvalues --- -0.03512 0.01743 0.23065 0.68405 4.13995 Eigenvalues --- 7.91145 RFO step: Lambda=-3.63791162D-02. Quartic linear search produced a step of -0.23360. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.91288 -0.00799 -0.00217 -0.00311 -0.00529 2.90760 x 4.37741 -0.00592 0.00777 -0.02347 -0.01570 4.36171 b 5.93879 -0.00350 -0.00025 -0.03245 -0.03270 5.90610 y 8.48933 0.00156 0.01165 0.00592 0.01757 8.50690 d 8.80461 -0.00247 -0.00316 -0.01717 -0.02033 8.78428 c 12.56949 0.00050 0.01519 0.02359 0.03878 12.60826 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.004470 0.000300 NO Maximum Displacement 0.038778 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-3.988207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 06:46:23 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.538634 -1.538634 2.308120 3 3 Ag 0 -1.538634 1.538634 2.308120 4 4 Ag 0 1.538634 -1.538634 2.308120 5 5 Ag 0 1.538634 1.538634 2.308120 6 6 Ag 0 -3.125371 -3.125371 4.501657 7 7 Ag 0 -3.125371 0.000000 4.501657 8 8 Ag 0 -3.125371 3.125371 4.501657 9 9 Ag 0 0.000000 -3.125371 4.501657 10 10 Ag 0 0.000000 0.000000 4.501657 11 11 Ag 0 0.000000 3.125371 4.501657 12 12 Ag 0 3.125371 -3.125371 4.501657 13 13 Ag 0 3.125371 0.000000 4.501657 14 14 Ag 0 3.125371 3.125371 4.501657 15 15 Ag 0 -4.648439 -4.648439 6.672006 16 16 Ag 0 -1.538634 -4.648439 6.672006 17 17 Ag 0 1.538634 -4.648439 6.672006 18 18 Ag 0 4.648439 -4.648439 6.672006 19 19 Ag 0 -4.648439 -1.538634 6.672006 20 20 Ag 0 -1.538634 -1.538634 6.672006 21 21 Ag 0 1.538634 -1.538634 6.672006 22 22 Ag 0 4.648439 -1.538634 6.672006 23 23 Ag 0 -4.648439 1.538634 6.672006 24 24 Ag 0 -1.538634 1.538634 6.672006 25 25 Ag 0 1.538634 1.538634 6.672006 26 26 Ag 0 4.648439 1.538634 6.672006 27 27 Ag 0 -4.648439 4.648439 6.672006 28 28 Ag 0 -1.538634 4.648439 6.672006 29 29 Ag 0 1.538634 4.648439 6.672006 30 30 Ag 0 4.648439 4.648439 6.672006 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.538634 -1.538634 2.308120 3 47 10471001 -1.538634 1.538634 2.308120 4 47 10471001 1.538634 -1.538634 2.308120 5 47 10471001 1.538634 1.538634 2.308120 6 47 10471001 -3.125371 -3.125371 4.501657 7 47 10471001 -3.125371 0.000000 4.501657 8 47 10471001 -3.125371 3.125371 4.501657 9 47 10471001 0.000000 -3.125371 4.501657 10 47 10471001 0.000000 0.000000 4.501657 11 47 10471001 0.000000 3.125371 4.501657 12 47 10471001 3.125371 -3.125371 4.501657 13 47 10471001 3.125371 0.000000 4.501657 14 47 10471001 3.125371 3.125371 4.501657 15 47 10471001 -4.648439 -4.648439 6.672006 16 47 10471001 -1.538634 -4.648439 6.672006 17 47 10471001 1.538634 -4.648439 6.672006 18 47 10471001 4.648439 -4.648439 6.672006 19 47 10471001 -4.648439 -1.538634 6.672006 20 47 10471001 -1.538634 -1.538634 6.672006 21 47 10471001 1.538634 -1.538634 6.672006 22 47 10471001 4.648439 -1.538634 6.672006 23 47 10471001 -4.648439 1.538634 6.672006 24 47 10471001 -1.538634 1.538634 6.672006 25 47 10471001 1.538634 1.538634 6.672006 26 47 10471001 4.648439 1.538634 6.672006 27 47 10471001 -4.648439 4.648439 6.672006 28 47 10471001 -1.538634 4.648439 6.672006 29 47 10471001 1.538634 4.648439 6.672006 30 47 10471001 4.648439 4.648439 6.672006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.172098 0.000000 3 Ag 3.172098 3.077268 0.000000 4 Ag 3.172098 3.077268 4.351915 0.000000 5 Ag 3.172098 4.351915 3.077268 3.077268 0.000000 6 Ag 6.308788 3.138005 5.392799 5.392799 6.951079 7 Ag 5.480224 3.113958 3.113958 5.378842 5.378842 8 Ag 6.308788 5.392799 3.138005 6.951079 5.392799 9 Ag 5.480224 3.113958 5.378842 3.113958 5.378842 10 Ag 4.501657 3.089724 3.089724 3.089724 3.089724 11 Ag 5.480224 5.378842 3.113958 5.378842 3.113958 12 Ag 6.308788 5.392799 6.951079 3.138005 5.392799 13 Ag 5.480224 5.378842 5.378842 3.113958 3.113958 14 Ag 6.308788 6.951079 5.392799 5.392799 3.138005 15 Ag 9.366516 6.195585 8.185002 8.185002 9.777691 16 Ag 8.275931 5.358580 7.571220 6.179318 8.172696 17 Ag 8.275931 6.179318 8.172696 5.358580 7.571220 18 Ag 9.366516 8.185002 9.777691 6.195585 8.185002 19 Ag 8.275931 5.358580 6.179318 7.571220 8.172696 20 Ag 7.017867 4.363886 5.339764 5.339764 6.163008 21 Ag 7.017867 5.339764 6.163008 4.363886 5.339764 22 Ag 8.275931 7.571220 8.172696 5.358580 6.179318 23 Ag 8.275931 6.179318 5.358580 8.172696 7.571220 24 Ag 7.017867 5.339764 4.363886 6.163008 5.339764 25 Ag 7.017867 6.163008 5.339764 5.339764 4.363886 26 Ag 8.275931 8.172696 7.571220 6.179318 5.358580 27 Ag 9.366516 8.185002 6.195585 9.777691 8.185002 28 Ag 8.275931 7.571220 5.358580 8.172696 6.179318 29 Ag 8.275931 8.172696 6.179318 7.571220 5.358580 30 Ag 9.366516 9.777691 8.185002 8.185002 6.195585 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.125371 0.000000 8 Ag 6.250742 3.125371 0.000000 9 Ag 3.125371 4.419942 6.988542 0.000000 10 Ag 4.419942 3.125371 4.419942 3.125371 0.000000 11 Ag 6.988542 4.419942 3.125371 6.250742 3.125371 12 Ag 6.250742 6.988542 8.839884 3.125371 4.419942 13 Ag 6.988542 6.250742 6.988542 4.419942 3.125371 14 Ag 8.839884 6.988542 6.250742 6.988542 4.419942 15 Ag 3.057758 5.351461 8.213542 5.351461 6.922888 16 Ag 3.089965 5.369928 8.225586 3.065541 5.355912 17 Ag 5.364988 6.933350 9.321774 3.065541 5.355912 18 Ag 8.213542 9.313995 11.206009 5.351461 6.922888 19 Ag 3.089965 3.065541 5.364988 5.369928 5.355912 20 Ag 3.121839 3.097667 5.383409 3.097667 3.073305 21 Ag 5.383409 5.369428 6.943796 3.097667 3.073305 22 Ag 8.225586 8.216442 9.321774 5.369928 5.355912 23 Ag 5.364988 3.065541 3.089965 6.933350 5.355912 24 Ag 5.383409 3.097667 3.121839 5.369428 3.073305 25 Ag 6.943796 5.369428 5.383409 5.369428 3.073305 26 Ag 9.321774 8.216442 8.225586 6.933350 5.355912 27 Ag 8.213542 5.351461 3.057758 9.313995 6.922888 28 Ag 8.225586 5.369928 3.089965 8.216442 5.355912 29 Ag 9.321774 6.933350 5.364988 8.216442 5.355912 30 Ag 11.206009 9.313995 8.213542 9.313995 6.922888 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.988542 0.000000 13 Ag 4.419942 3.125371 0.000000 14 Ag 3.125371 6.250742 3.125371 0.000000 15 Ag 9.313995 8.213542 9.313995 11.206009 0.000000 16 Ag 8.216442 5.364988 6.933350 9.321774 3.109804 17 Ag 8.216442 3.089965 5.369928 8.225586 6.187073 18 Ag 9.313995 3.057758 5.351461 8.213542 9.296877 19 Ag 6.933350 8.225586 8.216442 9.321774 3.109804 20 Ag 5.369428 5.383409 5.369428 6.943796 4.397928 21 Ag 5.369428 3.121839 3.097667 5.383409 6.924648 22 Ag 6.933350 3.089965 3.065541 5.364988 9.803204 23 Ag 5.369928 9.321774 8.216442 8.225586 6.187073 24 Ag 3.097667 6.943796 5.369428 5.383409 6.924648 25 Ag 3.097667 5.383409 3.097667 3.121839 8.749842 26 Ag 5.369928 5.364988 3.065541 3.089965 11.167444 27 Ag 5.351461 11.206009 9.313995 8.213542 9.296877 28 Ag 3.065541 9.321774 6.933350 5.364988 9.803204 29 Ag 3.065541 8.225586 5.369928 3.089965 11.167444 30 Ag 5.351461 8.213542 5.351461 3.057758 13.147770 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.077268 0.000000 18 Ag 6.187073 3.109804 0.000000 19 Ag 4.397928 6.924648 9.803204 0.000000 20 Ag 3.109804 4.374982 6.924648 3.109804 0.000000 21 Ag 4.374982 3.109804 4.397928 6.187073 3.077268 22 Ag 6.924648 4.397928 3.109804 9.296877 6.187073 23 Ag 6.924648 8.749842 11.167444 3.077268 4.374982 24 Ag 6.187073 6.910098 8.749842 4.374982 3.077268 25 Ag 6.910098 6.187073 6.924648 6.910098 4.351915 26 Ag 8.749842 6.924648 6.187073 9.792931 6.910098 27 Ag 9.803204 11.167444 13.147770 6.187073 6.924648 28 Ag 9.296877 9.792931 11.167444 6.924648 6.187073 29 Ag 9.792931 9.296877 9.803204 8.749842 6.910098 30 Ag 11.167444 9.803204 9.296877 11.167444 8.749842 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.109804 0.000000 23 Ag 6.910098 9.792931 0.000000 24 Ag 4.351915 6.910098 3.109804 0.000000 25 Ag 3.077268 4.374982 6.187073 3.077268 0.000000 26 Ag 4.374982 3.077268 9.296877 6.187073 3.109804 27 Ag 8.749842 11.167444 3.109804 4.397928 6.924648 28 Ag 6.910098 8.749842 4.397928 3.109804 4.374982 29 Ag 6.187073 6.924648 6.924648 4.374982 3.109804 30 Ag 6.924648 6.187073 9.803204 6.924648 4.397928 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.803204 0.000000 28 Ag 6.924648 3.109804 0.000000 29 Ag 4.397928 6.187073 3.077268 0.000000 30 Ag 3.109804 9.296877 6.187073 3.109804 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.216649 2 47 10471001 1.538634 1.538634 2.908530 3 47 10471001 -1.538634 1.538634 2.908530 4 47 10471001 1.538634 -1.538634 2.908530 5 47 10471001 -1.538634 -1.538634 2.908530 6 47 10471001 3.125371 3.125371 0.714993 7 47 10471001 0.000000 3.125371 0.714993 8 47 10471001 -3.125371 3.125371 0.714993 9 47 10471001 3.125371 0.000000 0.714993 10 47 10471001 0.000000 0.000000 0.714993 11 47 10471001 -3.125371 0.000000 0.714993 12 47 10471001 3.125371 -3.125371 0.714993 13 47 10471001 0.000000 -3.125371 0.714993 14 47 10471001 -3.125371 -3.125371 0.714993 15 47 10471001 4.648439 4.648439 -1.455356 16 47 10471001 4.648439 1.538634 -1.455356 17 47 10471001 4.648439 -1.538634 -1.455356 18 47 10471001 4.648439 -4.648439 -1.455356 19 47 10471001 1.538634 4.648439 -1.455356 20 47 10471001 1.538634 1.538634 -1.455356 21 47 10471001 1.538634 -1.538634 -1.455356 22 47 10471001 1.538634 -4.648439 -1.455356 23 47 10471001 -1.538634 4.648439 -1.455356 24 47 10471001 -1.538634 1.538634 -1.455356 25 47 10471001 -1.538634 -1.538634 -1.455356 26 47 10471001 -1.538634 -4.648439 -1.455356 27 47 10471001 -4.648439 4.648439 -1.455356 28 47 10471001 -4.648439 1.538634 -1.455356 29 47 10471001 -4.648439 -1.538634 -1.455356 30 47 10471001 -4.648439 -4.648439 -1.455356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131527 0.0131527 0.0090953 Leave Link 202 at Tue Jul 29 06:46:35 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15826.7003241026 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 06:46:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95148. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 06:48:15 2008, MaxMem= 1009254400 cpu: 150.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 06:48:26 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?D) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?F) (?H) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?K) (?J) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29664.2556311003 Leave Link 401 at Tue Jul 29 06:49:31 2008, MaxMem= 1009254400 cpu: 106.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28318232100 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28318232100 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.55D-04 MaxDP=4.98D-02 OVMax= 3.60D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-04 CP: 1.00D+00 E= -4347.28336490638 Delta-E= -0.000182585383 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28336490638 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.327D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.327D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.51D-05 MaxDP=2.92D-02 DE=-1.83D-04 OVMax= 3.03D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.47D-05 CP: 1.00D+00 9.80D-01 E= -4347.28338239427 Delta-E= -0.000017487888 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28338239427 IErMin= 3 ErrMin= 6.63D-05 ErrMax= 6.63D-05 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.387D+00 0.637D+00 Coeff: -0.232D-01 0.387D+00 0.637D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.19D-03 DE=-1.75D-05 OVMax= 8.84D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.00D+00 1.00D+00 E= -4347.28338736889 Delta-E= -0.000004974616 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28338736889 IErMin= 4 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.213D+00 0.175D+00 0.104D+01 Coeff: 0.281D-02-0.213D+00 0.175D+00 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.18D-03 DE=-4.97D-06 OVMax= 1.59D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 9.98D-01 1.11D+00 1.27D+00 E= -4347.28339035104 Delta-E= -0.000002982153 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28339035104 IErMin= 5 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-02-0.118D+00-0.625D-01 0.307D+00 0.869D+00 Coeff: 0.394D-02-0.118D+00-0.625D-01 0.307D+00 0.869D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=2.65D-04 DE=-2.98D-06 OVMax= 7.62D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 9.99D-01 1.13D+00 1.48D+00 1.32D+00 E= -4347.28339105650 Delta-E= -0.000000705459 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28339105650 IErMin= 6 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03 0.552D-01-0.642D-01-0.245D+00-0.916D-02 0.126D+01 Coeff: -0.376D-03 0.552D-01-0.642D-01-0.245D+00-0.916D-02 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.10D-03 DE=-7.05D-07 OVMax= 7.19D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 9.99D-01 1.11D+00 1.60D+00 1.73D+00 CP: 1.54D+00 E= -4347.28339136353 Delta-E= -0.000000307031 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28339136353 IErMin= 7 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.394D-01-0.706D-02-0.988D-01-0.192D+00 0.198D+00 Coeff-Com: 0.106D+01 Coeff: -0.108D-02 0.394D-01-0.706D-02-0.988D-01-0.192D+00 0.198D+00 Coeff: 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.80D-04 DE=-3.07D-07 OVMax= 3.58D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 1.00D+00 1.10D+00 1.65D+00 1.88D+00 CP: 1.88D+00 1.60D+00 E= -4347.28339142773 Delta-E= -0.000000064203 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28339142773 IErMin= 8 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.111D-01 0.134D-01 0.607D-01-0.326D-01-0.267D+00 Coeff-Com: 0.782D-01 0.116D+01 Coeff: 0.184D-04-0.111D-01 0.134D-01 0.607D-01-0.326D-01-0.267D+00 Coeff: 0.782D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=4.40D-05 DE=-6.42D-08 OVMax= 1.97D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.00D+00 1.11D+00 1.68D+00 1.93D+00 CP: 2.00D+00 2.04D+00 1.63D+00 E= -4347.28339146256 Delta-E= -0.000000034830 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28339146256 IErMin= 9 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.162D-01 0.698D-02 0.549D-01 0.386D-01-0.146D+00 Coeff-Com: -0.312D+00 0.511D+00 0.862D+00 Coeff: 0.339D-03-0.162D-01 0.698D-02 0.549D-01 0.386D-01-0.146D+00 Coeff: -0.312D+00 0.511D+00 0.862D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=3.98D-05 DE=-3.48D-08 OVMax= 1.12D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.00D+00 1.11D+00 1.69D+00 1.95D+00 CP: 2.07D+00 2.18D+00 2.15D+00 1.24D+00 E= -4347.28339145392 Delta-E= 0.000000008647 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28339146256 IErMin=10 ErrMin= 8.21D-07 ErrMax= 8.21D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 5.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.229D-02-0.375D-02-0.129D-01 0.493D-02 0.775D-01 Coeff-Com: -0.421D-01-0.322D+00 0.124D+00 0.117D+01 Coeff: 0.221D-04 0.229D-02-0.375D-02-0.129D-01 0.493D-02 0.775D-01 Coeff: -0.421D-01-0.322D+00 0.124D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.91D-05 DE= 8.65D-09 OVMax= 7.33D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.00D+00 1.11D+00 1.70D+00 1.96D+00 CP: 2.11D+00 2.23D+00 2.44D+00 1.80D+00 1.61D+00 E= -4347.28339146301 Delta-E= -0.000000009099 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28339146301 IErMin=11 ErrMin= 4.66D-07 ErrMax= 4.66D-07 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.715D-02-0.429D-02-0.236D-01-0.163D-01 0.729D-01 Coeff-Com: 0.120D+00-0.264D+00-0.311D+00 0.203D+00 0.122D+01 Coeff: -0.135D-03 0.715D-02-0.429D-02-0.236D-01-0.163D-01 0.729D-01 Coeff: 0.120D+00-0.264D+00-0.311D+00 0.203D+00 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=5.10D-05 DE=-9.10D-09 OVMax= 6.14D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.67D-08 CP: 1.00D+00 1.00D+00 1.11D+00 1.70D+00 1.96D+00 CP: 2.13D+00 2.25D+00 2.64D+00 2.12D+00 2.29D+00 CP: 1.84D+00 E= -4347.28339146889 Delta-E= -0.000000005879 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28339146889 IErMin=12 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 4.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.704D-05-0.127D-02 0.118D-02 0.637D-02-0.367D-03-0.289D-01 Coeff-Com: -0.255D-02 0.125D+00-0.915D-02-0.415D+00-0.742D-01 0.140D+01 Coeff: 0.704D-05-0.127D-02 0.118D-02 0.637D-02-0.367D-03-0.289D-01 Coeff: -0.255D-02 0.125D+00-0.915D-02-0.415D+00-0.742D-01 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.58D-05 DE=-5.88D-09 OVMax= 4.18D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 1.00D+00 1.11D+00 1.71D+00 1.97D+00 CP: 2.15D+00 2.26D+00 2.78D+00 2.28D+00 2.71D+00 CP: 2.70D+00 1.82D+00 E= -4347.28339146949 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28339146949 IErMin=13 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-04-0.226D-02 0.148D-02 0.737D-02 0.541D-02-0.221D-01 Coeff-Com: -0.393D-01 0.845D-01 0.121D+00-0.111D+00-0.391D+00 0.976D-01 Coeff-Com: 0.125D+01 Coeff: 0.423D-04-0.226D-02 0.148D-02 0.737D-02 0.541D-02-0.221D-01 Coeff: -0.393D-01 0.845D-01 0.121D+00-0.111D+00-0.391D+00 0.976D-01 Coeff: 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.06D-05 DE=-5.93D-10 OVMax= 2.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 1.00D+00 1.11D+00 1.71D+00 1.97D+00 CP: 2.15D+00 2.27D+00 2.83D+00 2.35D+00 2.89D+00 CP: 3.00D+00 2.45D+00 1.79D+00 E= -4347.28339146985 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28339146985 IErMin=14 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 5.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-05 0.758D-03-0.653D-03-0.338D-02-0.938D-04 0.132D-01 Coeff-Com: 0.693D-02-0.627D-01-0.474D-02 0.162D+00 0.741D-01-0.575D+00 Coeff-Com: -0.453D-01 0.144D+01 Coeff: -0.838D-05 0.758D-03-0.653D-03-0.338D-02-0.938D-04 0.132D-01 Coeff: 0.693D-02-0.627D-01-0.474D-02 0.162D+00 0.741D-01-0.575D+00 Coeff: -0.453D-01 0.144D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=8.91D-06 DE=-3.60D-10 OVMax= 1.52D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.00D+00 1.11D+00 1.71D+00 1.97D+00 CP: 2.16D+00 2.27D+00 2.87D+00 2.39D+00 3.00D+00 CP: 3.00D+00 2.85D+00 2.61D+00 2.18D+00 E= -4347.28339146963 Delta-E= 0.000000000218 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.28339146985 IErMin=15 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.695D-03-0.549D-03-0.229D-02-0.137D-02 0.756D-02 Coeff-Com: 0.109D-01-0.305D-01-0.324D-01 0.495D-01 0.126D+00-0.123D+00 Coeff-Com: -0.328D+00 0.209D+00 0.112D+01 Coeff: -0.125D-04 0.695D-03-0.549D-03-0.229D-02-0.137D-02 0.756D-02 Coeff: 0.109D-01-0.305D-01-0.324D-01 0.495D-01 0.126D+00-0.123D+00 Coeff: -0.328D+00 0.209D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=4.46D-06 DE= 2.18D-10 OVMax= 5.34D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.00D+00 1.11D+00 1.71D+00 1.97D+00 CP: 2.16D+00 2.27D+00 2.89D+00 2.40D+00 3.00D+00 CP: 3.00D+00 2.97D+00 2.93D+00 2.72D+00 1.35D+00 E= -4347.28339147408 Delta-E= -0.000000004457 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28339147408 IErMin=16 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 7.65D-14 BMatP= 3.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-06-0.117D-03 0.121D-03 0.608D-03-0.200D-03-0.239D-02 Coeff-Com: -0.491D-03 0.120D-01-0.480D-03-0.406D-01-0.109D-02 0.133D+00 Coeff-Com: -0.226D-01-0.314D+00 0.983D-02 0.123D+01 Coeff: 0.788D-06-0.117D-03 0.121D-03 0.608D-03-0.200D-03-0.239D-02 Coeff: -0.491D-03 0.120D-01-0.480D-03-0.406D-01-0.109D-02 0.133D+00 Coeff: -0.226D-01-0.314D+00 0.983D-02 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.59D-06 DE=-4.46D-09 OVMax= 1.80D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 4.49D-09 CP: 1.00D+00 1.00D+00 1.11D+00 1.71D+00 1.97D+00 CP: 2.16D+00 2.27D+00 2.89D+00 2.41D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.93D+00 1.51D+00 CP: 1.47D+00 E= -4347.28339152055 Delta-E= -0.000000046468 Rises=F Damp=F DIIS: error= 7.86D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4347.28339152055 IErMin=17 ErrMin= 7.86D-09 ErrMax= 7.86D-09 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 7.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-05-0.130D-03 0.968D-04 0.418D-03 0.232D-03-0.129D-02 Coeff-Com: -0.194D-02 0.489D-02 0.615D-02-0.609D-02-0.230D-01 0.148D-01 Coeff-Com: 0.504D-01-0.493D-02-0.172D+00-0.180D+00 0.131D+01 Coeff: 0.236D-05-0.130D-03 0.968D-04 0.418D-03 0.232D-03-0.129D-02 Coeff: -0.194D-02 0.489D-02 0.615D-02-0.609D-02-0.230D-01 0.148D-01 Coeff: 0.504D-01-0.493D-02-0.172D+00-0.180D+00 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=4.79D-07 DE=-4.65D-08 OVMax= 6.92D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28339152 A.U. after 17 cycles Convg = 0.4377D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635018153177D+03 PE=-4.108216632768D+04 EE= 1.927316445888D+04 Leave Link 502 at Tue Jul 29 08:15:25 2008, MaxMem= 1009254400 cpu: 10228.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95148. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 08:17:49 2008, MaxMem= 1009254400 cpu: 257.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 08:18:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 08:38:25 2008, MaxMem= 1009254400 cpu: 2417.0 (Enter /share/apps//g03/l716.exe) Dipole = 6.33804120D-12-3.21165317D-12-4.29326569D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003538397 2 47 -0.002412709 -0.006304433 -0.001142426 3 47 -0.002412709 0.006304433 -0.001142426 4 47 0.002412709 -0.006304433 -0.001142426 5 47 0.002412709 0.006304433 -0.001142426 6 47 0.000518705 0.000292909 -0.002071335 7 47 -0.000607184 0.000000000 0.001252749 8 47 0.000518705 -0.000292909 -0.002071335 9 47 0.000000000 -0.001478210 0.001040554 10 47 0.000000000 0.000000000 0.005882962 11 47 0.000000000 0.001478210 0.001040554 12 47 -0.000518705 0.000292909 -0.002071335 13 47 0.000607184 0.000000000 0.001252749 14 47 -0.000518705 -0.000292909 -0.002071335 15 47 0.001916542 -0.000499017 -0.000644714 16 47 0.003717565 -0.003055588 -0.001371322 17 47 -0.003717565 -0.003055588 -0.001371322 18 47 -0.001916542 -0.000499017 -0.000644714 19 47 0.002234401 0.001192674 -0.000301605 20 47 0.005215672 0.000662098 0.002029411 21 47 -0.005215672 0.000662098 0.002029411 22 47 -0.002234401 0.001192674 -0.000301605 23 47 0.002234401 -0.001192674 -0.000301605 24 47 0.005215672 -0.000662098 0.002029411 25 47 -0.005215672 -0.000662098 0.002029411 26 47 -0.002234401 -0.001192674 -0.000301605 27 47 0.001916542 0.000499017 -0.000644714 28 47 0.003717565 0.003055588 -0.001371322 29 47 -0.003717565 0.003055588 -0.001371322 30 47 -0.001916542 0.000499017 -0.000644714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006304433 RMS 0.002436246 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003538( 61) 2 Ag -0.002413( 2) -0.006304( 32) -0.001142( 62) 3 Ag -0.002413( 3) 0.006304( 33) -0.001142( 63) 4 Ag 0.002413( 4) -0.006304( 34) -0.001142( 64) 5 Ag 0.002413( 5) 0.006304( 35) -0.001142( 65) 6 Ag 0.000519( 6) 0.000293( 36) -0.002071( 66) 7 Ag -0.000607( 7) 0.000000( 37) 0.001253( 67) 8 Ag 0.000519( 8) -0.000293( 38) -0.002071( 68) 9 Ag 0.000000( 9) -0.001478( 39) 0.001041( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005883( 70) 11 Ag 0.000000( 11) 0.001478( 41) 0.001041( 71) 12 Ag -0.000519( 12) 0.000293( 42) -0.002071( 72) 13 Ag 0.000607( 13) 0.000000( 43) 0.001253( 73) 14 Ag -0.000519( 14) -0.000293( 44) -0.002071( 74) 15 Ag 0.001917( 15) -0.000499( 45) -0.000645( 75) 16 Ag 0.003718( 16) -0.003056( 46) -0.001371( 76) 17 Ag -0.003718( 17) -0.003056( 47) -0.001371( 77) 18 Ag -0.001917( 18) -0.000499( 48) -0.000645( 78) 19 Ag 0.002234( 19) 0.001193( 49) -0.000302( 79) 20 Ag 0.005216( 20) 0.000662( 50) 0.002029( 80) 21 Ag -0.005216( 21) 0.000662( 51) 0.002029( 81) 22 Ag -0.002234( 22) 0.001193( 52) -0.000302( 82) 23 Ag 0.002234( 23) -0.001193( 53) -0.000302( 83) 24 Ag 0.005216( 24) -0.000662( 54) 0.002029( 84) 25 Ag -0.005216( 25) -0.000662( 55) 0.002029( 85) 26 Ag -0.002234( 26) -0.001193( 56) -0.000302( 86) 27 Ag 0.001917( 27) 0.000499( 57) -0.000645( 87) 28 Ag 0.003718( 28) 0.003056( 58) -0.001371( 88) 29 Ag -0.003718( 29) 0.003056( 59) -0.001371( 89) 30 Ag -0.001917( 30) 0.000499( 60) -0.000645( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006304433 RMS 0.002436246 Leave Link 716 at Tue Jul 29 08:38:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 27 28 29 26 30 31 32 Trust test= 5.96D-01 RLast= 5.97D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.75353 x 1.62129 1.34178 b -1.17207 -0.95656 1.74666 y -2.18061 -1.69032 0.10709 3.84593 d 0.37591 0.43616 -1.54219 0.79997 2.00583 c 1.26069 0.93990 -0.08041 -2.22388 -0.34941 c c 1.35036 Eigenvalues --- 0.01407 0.08724 0.23352 0.69489 4.10601 Eigenvalues --- 7.90836 RFO step: Lambda=-5.84003327D-05. Quartic linear search produced a step of 0.56608. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90760 -0.00828 -0.00299 -0.00421 -0.00720 2.90040 x 4.36171 -0.00457 -0.00889 -0.01360 -0.02249 4.33922 b 5.90610 0.00092 -0.01851 -0.00472 -0.02323 5.88286 y 8.50690 0.00218 0.00995 -0.02353 -0.01358 8.49331 d 8.78428 -0.00239 -0.01151 0.00378 -0.00773 8.77654 c 12.60826 -0.00115 0.02195 -0.02623 -0.00428 12.60398 Item Value Threshold Converged? Maximum Force 0.008283 0.000450 NO RMS Force 0.004126 0.000300 NO Maximum Displacement 0.023231 0.001800 NO RMS Displacement 0.015055 0.001200 NO Predicted change in Energy=-7.037052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 08:38:56 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.534825 -1.534825 2.296218 3 3 Ag 0 -1.534825 1.534825 2.296218 4 4 Ag 0 1.534825 -1.534825 2.296218 5 5 Ag 0 1.534825 1.534825 2.296218 6 6 Ag 0 -3.113078 -3.113078 4.494468 7 7 Ag 0 -3.113078 0.000000 4.494468 8 8 Ag 0 -3.113078 3.113078 4.494468 9 9 Ag 0 0.000000 -3.113078 4.494468 10 10 Ag 0 0.000000 0.000000 4.494468 11 11 Ag 0 0.000000 3.113078 4.494468 12 12 Ag 0 3.113078 -3.113078 4.494468 13 13 Ag 0 3.113078 0.000000 4.494468 14 14 Ag 0 3.113078 3.113078 4.494468 15 15 Ag 0 -4.644347 -4.644347 6.669740 16 16 Ag 0 -1.534825 -4.644347 6.669740 17 17 Ag 0 1.534825 -4.644347 6.669740 18 18 Ag 0 4.644347 -4.644347 6.669740 19 19 Ag 0 -4.644347 -1.534825 6.669740 20 20 Ag 0 -1.534825 -1.534825 6.669740 21 21 Ag 0 1.534825 -1.534825 6.669740 22 22 Ag 0 4.644347 -1.534825 6.669740 23 23 Ag 0 -4.644347 1.534825 6.669740 24 24 Ag 0 -1.534825 1.534825 6.669740 25 25 Ag 0 1.534825 1.534825 6.669740 26 26 Ag 0 4.644347 1.534825 6.669740 27 27 Ag 0 -4.644347 4.644347 6.669740 28 28 Ag 0 -1.534825 4.644347 6.669740 29 29 Ag 0 1.534825 4.644347 6.669740 30 30 Ag 0 4.644347 4.644347 6.669740 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.534825 -1.534825 2.296218 3 47 10471001 -1.534825 1.534825 2.296218 4 47 10471001 1.534825 -1.534825 2.296218 5 47 10471001 1.534825 1.534825 2.296218 6 47 10471001 -3.113078 -3.113078 4.494468 7 47 10471001 -3.113078 0.000000 4.494468 8 47 10471001 -3.113078 3.113078 4.494468 9 47 10471001 0.000000 -3.113078 4.494468 10 47 10471001 0.000000 0.000000 4.494468 11 47 10471001 0.000000 3.113078 4.494468 12 47 10471001 3.113078 -3.113078 4.494468 13 47 10471001 3.113078 0.000000 4.494468 14 47 10471001 3.113078 3.113078 4.494468 15 47 10471001 -4.644347 -4.644347 6.669740 16 47 10471001 -1.534825 -4.644347 6.669740 17 47 10471001 1.534825 -4.644347 6.669740 18 47 10471001 4.644347 -4.644347 6.669740 19 47 10471001 -4.644347 -1.534825 6.669740 20 47 10471001 -1.534825 -1.534825 6.669740 21 47 10471001 1.534825 -1.534825 6.669740 22 47 10471001 4.644347 -1.534825 6.669740 23 47 10471001 -4.644347 1.534825 6.669740 24 47 10471001 -1.534825 1.534825 6.669740 25 47 10471001 1.534825 1.534825 6.669740 26 47 10471001 4.644347 1.534825 6.669740 27 47 10471001 -4.644347 4.644347 6.669740 28 47 10471001 -1.534825 4.644347 6.669740 29 47 10471001 1.534825 4.644347 6.669740 30 47 10471001 4.644347 4.644347 6.669740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.159746 0.000000 3 Ag 3.159746 3.069650 0.000000 4 Ag 3.159746 3.069650 4.341140 0.000000 5 Ag 3.159746 4.341140 3.069650 3.069650 0.000000 6 Ag 6.291482 3.132741 5.378307 5.378307 6.930967 7 Ag 5.467312 3.111089 3.111089 5.365724 5.365724 8 Ag 6.291482 5.378307 3.132741 6.930967 5.378307 9 Ag 5.467312 3.111089 5.365724 3.111089 5.365724 10 Ag 4.494468 3.089284 3.089284 3.089284 3.089284 11 Ag 5.467312 5.365724 3.111089 5.365724 3.111089 12 Ag 6.291482 5.378307 6.930967 3.132741 5.378307 13 Ag 5.467312 5.365724 5.365724 3.111089 3.111089 14 Ag 6.291482 6.930967 5.378307 5.378307 3.132741 15 Ag 9.360841 6.202092 8.184069 8.184069 9.772002 16 Ag 8.271099 5.366267 7.570328 6.182198 8.169003 17 Ag 8.271099 6.182198 8.169003 5.366267 7.570328 18 Ag 9.360841 8.184069 9.772002 6.202092 8.184069 19 Ag 8.271099 5.366267 6.182198 7.570328 8.169003 20 Ag 7.014044 4.373522 5.343262 5.343262 6.162240 21 Ag 7.014044 5.343262 6.162240 4.373522 5.343262 22 Ag 8.271099 7.570328 8.169003 5.366267 6.182198 23 Ag 8.271099 6.182198 5.366267 8.169003 7.570328 24 Ag 7.014044 5.343262 4.373522 6.162240 5.343262 25 Ag 7.014044 6.162240 5.343262 5.343262 4.373522 26 Ag 8.271099 8.169003 7.570328 6.182198 5.366267 27 Ag 9.360841 8.184069 6.202092 9.772002 8.184069 28 Ag 8.271099 7.570328 5.366267 8.169003 6.182198 29 Ag 8.271099 8.169003 6.182198 7.570328 5.366267 30 Ag 9.360841 9.772002 8.184069 8.184069 6.202092 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.113078 0.000000 8 Ag 6.226155 3.113078 0.000000 9 Ag 3.113078 4.402557 6.961053 0.000000 10 Ag 4.402557 3.113078 4.402557 3.113078 0.000000 11 Ag 6.961053 4.402557 3.113078 6.226155 3.113078 12 Ag 6.226155 6.961053 8.805113 3.113078 4.402557 13 Ag 6.961053 6.226155 6.961053 4.402557 3.113078 14 Ag 8.805113 6.961053 6.226155 6.961053 4.402557 15 Ag 3.069426 5.352247 8.200867 5.352247 6.918939 16 Ag 3.093134 5.365878 8.209770 3.071202 5.353266 17 Ag 5.355333 6.921327 9.301206 3.071202 5.353266 18 Ag 8.200867 9.299430 11.184233 5.352247 6.918939 19 Ag 3.093134 3.071202 5.355333 5.365878 5.353266 20 Ag 3.116660 3.094895 5.368956 3.094895 3.072976 21 Ag 5.368956 5.356351 6.923713 3.094895 3.072976 22 Ag 8.209770 8.201532 9.301206 5.365878 5.353266 23 Ag 5.355333 3.071202 3.093134 6.921327 5.353266 24 Ag 5.368956 3.094895 3.116660 5.356351 3.072976 25 Ag 6.923713 5.356351 5.368956 5.356351 3.072976 26 Ag 9.301206 8.201532 8.209770 6.921327 5.353266 27 Ag 8.200867 5.352247 3.069426 9.299430 6.918939 28 Ag 8.209770 5.365878 3.093134 8.201532 5.353266 29 Ag 9.301206 6.921327 5.355333 8.201532 5.353266 30 Ag 11.184233 9.299430 8.200867 9.299430 6.918939 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.961053 0.000000 13 Ag 4.402557 3.113078 0.000000 14 Ag 3.113078 6.226155 3.113078 0.000000 15 Ag 9.299430 8.200867 9.299430 11.184233 0.000000 16 Ag 8.201532 5.355333 6.921327 9.301206 3.109522 17 Ag 8.201532 3.093134 5.365878 8.209770 6.179172 18 Ag 9.299430 3.069426 5.352247 8.200867 9.288693 19 Ag 6.921327 8.209770 8.201532 9.301206 3.109522 20 Ag 5.356351 5.368956 5.356351 6.923713 4.397528 21 Ag 5.356351 3.116660 3.094895 5.368956 6.917463 22 Ag 6.921327 3.093134 3.071202 5.355333 9.795354 23 Ag 5.365878 9.301206 8.201532 8.209770 6.179172 24 Ag 3.094895 6.923713 5.356351 5.368956 6.917463 25 Ag 3.094895 5.368956 3.094895 3.116660 8.738668 26 Ag 5.365878 5.355333 3.071202 3.093134 11.156253 27 Ag 5.352247 11.184233 9.299430 8.200867 9.288693 28 Ag 3.071202 9.301206 6.921327 5.355333 9.795354 29 Ag 3.071202 8.209770 5.365878 3.093134 11.156253 30 Ag 5.352247 8.200867 5.352247 3.069426 13.136196 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.069650 0.000000 18 Ag 6.179172 3.109522 0.000000 19 Ag 4.397528 6.917463 9.795354 0.000000 20 Ag 3.109522 4.369425 6.917463 3.109522 0.000000 21 Ag 4.369425 3.109522 4.397528 6.179172 3.069650 22 Ag 6.917463 4.397528 3.109522 9.288693 6.179172 23 Ag 6.917463 8.738668 11.156253 3.069650 4.369425 24 Ag 6.179172 6.899631 8.738668 4.369425 3.069650 25 Ag 6.899631 6.179172 6.917463 6.899631 4.341140 26 Ag 8.738668 6.917463 6.179172 9.782769 6.899631 27 Ag 9.795354 11.156253 13.136196 6.179172 6.917463 28 Ag 9.288693 9.782769 11.156253 6.917463 6.179172 29 Ag 9.782769 9.288693 9.795354 8.738668 6.899631 30 Ag 11.156253 9.795354 9.288693 11.156253 8.738668 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.109522 0.000000 23 Ag 6.899631 9.782769 0.000000 24 Ag 4.341140 6.899631 3.109522 0.000000 25 Ag 3.069650 4.369425 6.179172 3.069650 0.000000 26 Ag 4.369425 3.069650 9.288693 6.179172 3.109522 27 Ag 8.738668 11.156253 3.109522 4.397528 6.917463 28 Ag 6.899631 8.738668 4.397528 3.109522 4.369425 29 Ag 6.179172 6.917463 6.917463 4.369425 3.109522 30 Ag 6.917463 6.179172 9.795354 6.917463 4.397528 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.795354 0.000000 28 Ag 6.917463 3.109522 0.000000 29 Ag 4.397528 6.179172 3.069650 0.000000 30 Ag 3.109522 9.288693 6.179172 3.109522 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.211698 2 47 10471001 1.534825 1.534825 2.915480 3 47 10471001 -1.534825 1.534825 2.915480 4 47 10471001 1.534825 -1.534825 2.915480 5 47 10471001 -1.534825 -1.534825 2.915480 6 47 10471001 3.113078 3.113078 0.717229 7 47 10471001 0.000000 3.113078 0.717229 8 47 10471001 -3.113078 3.113078 0.717229 9 47 10471001 3.113078 0.000000 0.717229 10 47 10471001 0.000000 0.000000 0.717229 11 47 10471001 -3.113078 0.000000 0.717229 12 47 10471001 3.113078 -3.113078 0.717229 13 47 10471001 0.000000 -3.113078 0.717229 14 47 10471001 -3.113078 -3.113078 0.717229 15 47 10471001 4.644347 4.644347 -1.458043 16 47 10471001 4.644347 1.534825 -1.458043 17 47 10471001 4.644347 -1.534825 -1.458043 18 47 10471001 4.644347 -4.644347 -1.458043 19 47 10471001 1.534825 4.644347 -1.458043 20 47 10471001 1.534825 1.534825 -1.458043 21 47 10471001 1.534825 -1.534825 -1.458043 22 47 10471001 1.534825 -4.644347 -1.458043 23 47 10471001 -1.534825 4.644347 -1.458043 24 47 10471001 -1.534825 1.534825 -1.458043 25 47 10471001 -1.534825 -1.534825 -1.458043 26 47 10471001 -1.534825 -4.644347 -1.458043 27 47 10471001 -4.644347 4.644347 -1.458043 28 47 10471001 -4.644347 1.534825 -1.458043 29 47 10471001 -4.644347 -1.534825 -1.458043 30 47 10471001 -4.644347 -4.644347 -1.458043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131762 0.0131762 0.0091270 Leave Link 202 at Tue Jul 29 08:39:08 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15844.5475681042 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 08:39:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 08:40:49 2008, MaxMem= 1009254400 cpu: 158.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 08:41:00 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?D) (?C) (?D) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?H) (?F) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29637.9641949799 Leave Link 401 at Tue Jul 29 08:42:10 2008, MaxMem= 1009254400 cpu: 111.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28337883500 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28337883500 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.04D-04 MaxDP=9.10D-02 OVMax= 1.93D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 1.00D+00 E= -4347.28345078773 Delta-E= -0.000071952731 Rises=F Damp=F DIIS: error= 8.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28345078773 IErMin= 2 ErrMin= 8.82D-05 ErrMax= 8.82D-05 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02 0.998D+00 Coeff: 0.184D-02 0.998D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.27D-05 MaxDP=1.88D-02 DE=-7.20D-05 OVMax= 2.29D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 4.77D-05 CP: 1.00D+00 9.21D-01 E= -4347.28345520304 Delta-E= -0.000004415302 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28345520304 IErMin= 3 ErrMin= 7.44D-05 ErrMax= 7.44D-05 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.490D+00 0.529D+00 Coeff: -0.183D-01 0.490D+00 0.529D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.84D-03 DE=-4.42D-06 OVMax= 6.98D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 9.34D-01 9.10D-01 E= -4347.28346009179 Delta-E= -0.000004888756 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28346009179 IErMin= 4 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03-0.108D+00 0.426D-01 0.107D+01 Coeff: -0.233D-03-0.108D+00 0.426D-01 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.50D-06 MaxDP=9.73D-04 DE=-4.89D-06 OVMax= 1.01D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 6.41D-06 CP: 1.00D+00 9.30D-01 1.02D+00 1.16D+00 E= -4347.28346107039 Delta-E= -0.000000978594 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28346107039 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.118D+00-0.111D+00 0.275D+00 0.951D+00 Coeff: 0.290D-02-0.118D+00-0.111D+00 0.275D+00 0.951D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=4.04D-04 DE=-9.79D-07 OVMax= 6.74D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 9.27D-01 1.04D+00 1.35D+00 1.46D+00 E= -4347.28346140802 Delta-E= -0.000000337637 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28346140802 IErMin= 6 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.384D-01 0.517D-03-0.214D+00-0.172D+00 0.135D+01 Coeff: -0.189D-03 0.384D-01 0.517D-03-0.214D+00-0.172D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=7.85D-04 DE=-3.38D-07 OVMax= 5.54D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 8.98D-07 CP: 1.00D+00 9.29D-01 1.02D+00 1.41D+00 1.93D+00 CP: 1.66D+00 E= -4347.28346155589 Delta-E= -0.000000147869 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28346155589 IErMin= 7 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-03 0.451D-01 0.320D-01-0.123D+00-0.313D+00 0.293D+00 Coeff-Com: 0.107D+01 Coeff: -0.921D-03 0.451D-01 0.320D-01-0.123D+00-0.313D+00 0.293D+00 Coeff: 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.42D-04 DE=-1.48D-07 OVMax= 3.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 9.30D-01 1.01D+00 1.44D+00 2.14D+00 CP: 2.16D+00 1.72D+00 E= -4347.28346160405 Delta-E= -0.000000048152 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28346160405 IErMin= 8 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.257D-01-0.115D-01 0.109D+00 0.121D+00-0.467D+00 Coeff-Com: -0.294D+00 0.157D+01 Coeff: 0.341D-03-0.257D-01-0.115D-01 0.109D+00 0.121D+00-0.467D+00 Coeff: -0.294D+00 0.157D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.10D-04 DE=-4.82D-08 OVMax= 2.48D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 1.00D+00 9.31D-01 1.01D+00 1.46D+00 2.24D+00 CP: 2.41D+00 2.47D+00 2.03D+00 E= -4347.28346163685 Delta-E= -0.000000032800 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28346163685 IErMin= 9 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.190D-01-0.109D-01 0.679D-01 0.107D+00-0.221D+00 Coeff-Com: -0.348D+00 0.614D+00 0.810D+00 Coeff: 0.318D-03-0.190D-01-0.109D-01 0.679D-01 0.107D+00-0.221D+00 Coeff: -0.348D+00 0.614D+00 0.810D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=3.45D-05 DE=-3.28D-08 OVMax= 8.55D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 9.31D-01 1.01D+00 1.47D+00 2.27D+00 CP: 2.50D+00 2.64D+00 2.46D+00 1.27D+00 E= -4347.28346162308 Delta-E= 0.000000013770 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28346163685 IErMin=10 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 9.03D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-04 0.807D-02 0.355D-02-0.362D-01-0.383D-01 0.172D+00 Coeff-Com: 0.646D-01-0.604D+00 0.241D+00 0.119D+01 Coeff: -0.869D-04 0.807D-02 0.355D-02-0.362D-01-0.383D-01 0.172D+00 Coeff: 0.646D-01-0.604D+00 0.241D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=5.26D-05 DE= 1.38D-08 OVMax= 7.08D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.31D-01 1.01D+00 1.48D+00 2.29D+00 CP: 2.55D+00 2.74D+00 2.90D+00 1.92D+00 1.46D+00 E= -4347.28346162778 Delta-E= -0.000000004708 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28346163685 IErMin=11 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 9.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.812D-02 0.434D-02-0.299D-01-0.439D-01 0.100D+00 Coeff-Com: 0.145D+00-0.323D+00-0.202D+00 0.135D+00 0.121D+01 Coeff: -0.127D-03 0.812D-02 0.434D-02-0.299D-01-0.439D-01 0.100D+00 Coeff: 0.145D+00-0.323D+00-0.202D+00 0.135D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=3.91D-05 DE=-4.71D-09 OVMax= 4.57D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.34D-08 CP: 1.00D+00 9.31D-01 1.01D+00 1.48D+00 2.30D+00 CP: 2.58D+00 2.78D+00 3.00D+00 2.30D+00 1.97D+00 CP: 1.78D+00 E= -4347.28346163550 Delta-E= -0.000000007716 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28346163685 IErMin=12 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 9.20D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.281D-02-0.133D-02 0.131D-01 0.138D-01-0.627D-01 Coeff-Com: -0.230D-01 0.219D+00-0.873D-01-0.480D+00 0.435D-01 0.137D+01 Coeff: 0.293D-04-0.281D-02-0.133D-02 0.131D-01 0.138D-01-0.627D-01 Coeff: -0.230D-01 0.219D+00-0.873D-01-0.480D+00 0.435D-01 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.71D-05 DE=-7.72D-09 OVMax= 3.21D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 9.31D-01 1.01D+00 1.48D+00 2.31D+00 CP: 2.60D+00 2.82D+00 3.00D+00 2.54D+00 2.30D+00 CP: 2.57D+00 2.11D+00 E= -4347.28346163573 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28346163685 IErMin=13 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 9.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04-0.231D-02-0.108D-02 0.835D-02 0.125D-01-0.270D-01 Coeff-Com: -0.424D-01 0.983D-01 0.603D-01-0.598D-01-0.338D+00 0.411D-01 Coeff-Com: 0.125D+01 Coeff: 0.371D-04-0.231D-02-0.108D-02 0.835D-02 0.125D-01-0.270D-01 Coeff: -0.424D-01 0.983D-01 0.603D-01-0.598D-01-0.338D+00 0.411D-01 Coeff: 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=7.79D-06 DE=-2.33D-10 OVMax= 1.32D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.31D-01 1.01D+00 1.48D+00 2.31D+00 CP: 2.61D+00 2.82D+00 3.00D+00 2.62D+00 2.43D+00 CP: 2.93D+00 2.69D+00 1.44D+00 E= -4347.28346162816 Delta-E= 0.000000007571 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.28346163685 IErMin=14 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.918D-03 0.428D-03-0.437D-02-0.423D-02 0.199D-01 Coeff-Com: 0.897D-02-0.773D-01 0.348D-01 0.152D+00-0.159D-01-0.467D+00 Coeff-Com: 0.580D-01 0.129D+01 Coeff: -0.101D-04 0.918D-03 0.428D-03-0.437D-02-0.423D-02 0.199D-01 Coeff: 0.897D-02-0.773D-01 0.348D-01 0.152D+00-0.159D-01-0.467D+00 Coeff: 0.580D-01 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=6.67D-06 DE= 7.57D-09 OVMax= 8.37D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 9.31D-01 1.01D+00 1.48D+00 2.31D+00 CP: 2.61D+00 2.83D+00 3.00D+00 2.68D+00 2.51D+00 CP: 3.00D+00 3.00D+00 1.90D+00 1.68D+00 E= -4347.28346162591 Delta-E= 0.000000002248 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 9 EnMin= -4347.28346163685 IErMin=15 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 7.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04 0.796D-03 0.334D-03-0.302D-02-0.414D-02 0.109D-01 Coeff-Com: 0.137D-01-0.423D-01-0.748D-02 0.434D-01 0.951D-01-0.117D+00 Coeff-Com: -0.300D+00 0.239D+00 0.107D+01 Coeff: -0.124D-04 0.796D-03 0.334D-03-0.302D-02-0.414D-02 0.109D-01 Coeff: 0.137D-01-0.423D-01-0.748D-02 0.434D-01 0.951D-01-0.117D+00 Coeff: -0.300D+00 0.239D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.40D-06 DE= 2.25D-09 OVMax= 2.94D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 9.31D-01 1.01D+00 1.49D+00 2.31D+00 CP: 2.61D+00 2.83D+00 3.00D+00 2.69D+00 2.54D+00 CP: 3.00D+00 3.00D+00 2.06D+00 2.05D+00 1.62D+00 E= -4347.28346162072 Delta-E= 0.000000005191 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.28346163685 IErMin=16 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-05-0.238D-03-0.111D-03 0.115D-02 0.102D-02-0.484D-02 Coeff-Com: -0.286D-02 0.208D-01-0.896D-02-0.438D-01 0.862D-02 0.122D+00 Coeff-Com: -0.816D-02-0.344D+00-0.619D-01 0.132D+01 Coeff: 0.266D-05-0.238D-03-0.111D-03 0.115D-02 0.102D-02-0.484D-02 Coeff: -0.286D-02 0.208D-01-0.896D-02-0.438D-01 0.862D-02 0.122D+00 Coeff: -0.816D-02-0.344D+00-0.619D-01 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.15D-06 DE= 5.19D-09 OVMax= 1.20D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.69D-09 CP: 1.00D+00 9.31D-01 1.01D+00 1.49D+00 2.31D+00 CP: 2.61D+00 2.83D+00 3.00D+00 2.70D+00 2.55D+00 CP: 3.00D+00 3.00D+00 2.14D+00 2.19D+00 2.01D+00 CP: 1.43D+00 E= -4347.28346152677 Delta-E= 0.000000093951 Rises=F Damp=F DIIS: error= 4.26D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin= 9 EnMin= -4347.28346163685 IErMin=17 ErrMin= 4.26D-09 ErrMax= 4.26D-09 EMaxC= 1.00D-01 BMatC= 6.40D-15 BMatP= 3.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.61D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.82D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.661D-05-0.512D-05-0.270D-04 0.185D-03-0.353D-03-0.158D-03 Coeff-Com: 0.239D-02 0.188D-02-0.950D-02-0.253D-02 0.281D-01 0.202D-01 Coeff-Com: -0.123D+00-0.194D+00 0.128D+01 Coeff: 0.661D-05-0.512D-05-0.270D-04 0.185D-03-0.353D-03-0.158D-03 Coeff: 0.239D-02 0.188D-02-0.950D-02-0.253D-02 0.281D-01 0.202D-01 Coeff: -0.123D+00-0.194D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=2.31D-07 DE= 9.40D-08 OVMax= 5.24D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.48D-09 CP: 1.00D+00 9.31D-01 1.01D+00 1.49D+00 2.31D+00 CP: 2.61D+00 2.83D+00 3.00D+00 2.70D+00 2.55D+00 CP: 3.00D+00 3.00D+00 2.15D+00 2.24D+00 2.13D+00 CP: 1.58D+00 1.35D+00 E= -4347.28346154931 Delta-E= -0.000000022541 Rises=F Damp=F DIIS: error= 3.01D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin= 7 EnMin= -4347.28346163685 IErMin=16 ErrMin= 3.01D-09 ErrMax= 3.01D-09 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 6.40D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.00D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.250D-04 0.668D-05 0.252D-03-0.189D-03-0.160D-02 0.217D-02 Coeff-Com: 0.548D-02-0.534D-02-0.178D-01 0.130D-01 0.541D-01-0.217D-01 Coeff-Com: -0.254D+00 0.140D+00 0.109D+01 Coeff: -0.250D-04 0.668D-05 0.252D-03-0.189D-03-0.160D-02 0.217D-02 Coeff: 0.548D-02-0.534D-02-0.178D-01 0.130D-01 0.541D-01-0.217D-01 Coeff: -0.254D+00 0.140D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-09 MaxDP=1.02D-07 DE=-2.25D-08 OVMax= 2.64D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28346155 A.U. after 18 cycles Convg = 0.1691D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635012592762D+03 PE=-4.111776180776D+04 EE= 1.929091818535D+04 Leave Link 502 at Tue Jul 29 10:11:02 2008, MaxMem= 1009254400 cpu: 10581.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95228. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 10:13:14 2008, MaxMem= 1009254400 cpu: 237.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 10:13:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 10:33:52 2008, MaxMem= 1009254400 cpu: 2418.9 (Enter /share/apps//g03/l716.exe) Dipole =-6.19593266D-12 4.43378667D-12-3.91224652D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003020890 2 47 -0.002532846 -0.006512869 -0.001152451 3 47 -0.002532846 0.006512869 -0.001152451 4 47 0.002532846 -0.006512869 -0.001152451 5 47 0.002532846 0.006512869 -0.001152451 6 47 0.000133448 -0.000069331 -0.001882702 7 47 -0.000973867 0.000000000 0.001380436 8 47 0.000133448 0.000069331 -0.001882702 9 47 0.000000000 -0.001776019 0.001160597 10 47 0.000000000 0.000000000 0.005905555 11 47 0.000000000 0.001776019 0.001160597 12 47 -0.000133448 -0.000069331 -0.001882702 13 47 0.000973867 0.000000000 0.001380436 14 47 -0.000133448 0.000069331 -0.001882702 15 47 0.002022952 -0.000373307 -0.000774063 16 47 0.003562997 -0.003016527 -0.001453457 17 47 -0.003562997 -0.003016527 -0.001453457 18 47 -0.002022952 -0.000373307 -0.000774063 19 47 0.002318041 0.001001053 -0.000409450 20 47 0.005061474 0.000551280 0.002169995 21 47 -0.005061474 0.000551280 0.002169995 22 47 -0.002318041 0.001001053 -0.000409450 23 47 0.002318041 -0.001001053 -0.000409450 24 47 0.005061474 -0.000551280 0.002169995 25 47 -0.005061474 -0.000551280 0.002169995 26 47 -0.002318041 -0.001001053 -0.000409450 27 47 0.002022952 0.000373307 -0.000774063 28 47 0.003562997 0.003016527 -0.001453457 29 47 -0.003562997 0.003016527 -0.001453457 30 47 -0.002022952 0.000373307 -0.000774063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512869 RMS 0.002443297 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003021( 61) 2 Ag -0.002533( 2) -0.006513( 32) -0.001152( 62) 3 Ag -0.002533( 3) 0.006513( 33) -0.001152( 63) 4 Ag 0.002533( 4) -0.006513( 34) -0.001152( 64) 5 Ag 0.002533( 5) 0.006513( 35) -0.001152( 65) 6 Ag 0.000133( 6) -0.000069( 36) -0.001883( 66) 7 Ag -0.000974( 7) 0.000000( 37) 0.001380( 67) 8 Ag 0.000133( 8) 0.000069( 38) -0.001883( 68) 9 Ag 0.000000( 9) -0.001776( 39) 0.001161( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005906( 70) 11 Ag 0.000000( 11) 0.001776( 41) 0.001161( 71) 12 Ag -0.000133( 12) -0.000069( 42) -0.001883( 72) 13 Ag 0.000974( 13) 0.000000( 43) 0.001380( 73) 14 Ag -0.000133( 14) 0.000069( 44) -0.001883( 74) 15 Ag 0.002023( 15) -0.000373( 45) -0.000774( 75) 16 Ag 0.003563( 16) -0.003017( 46) -0.001453( 76) 17 Ag -0.003563( 17) -0.003017( 47) -0.001453( 77) 18 Ag -0.002023( 18) -0.000373( 48) -0.000774( 78) 19 Ag 0.002318( 19) 0.001001( 49) -0.000409( 79) 20 Ag 0.005061( 20) 0.000551( 50) 0.002170( 80) 21 Ag -0.005061( 21) 0.000551( 51) 0.002170( 81) 22 Ag -0.002318( 22) 0.001001( 52) -0.000409( 82) 23 Ag 0.002318( 23) -0.001001( 53) -0.000409( 83) 24 Ag 0.005061( 24) -0.000551( 54) 0.002170( 84) 25 Ag -0.005061( 25) -0.000551( 55) 0.002170( 85) 26 Ag -0.002318( 26) -0.001001( 56) -0.000409( 86) 27 Ag 0.002023( 27) 0.000373( 57) -0.000774( 87) 28 Ag 0.003563( 28) 0.003017( 58) -0.001453( 88) 29 Ag -0.003563( 29) 0.003017( 59) -0.001453( 89) 30 Ag -0.002023( 30) 0.000373( 60) -0.000774( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006512869 RMS 0.002443297 Leave Link 716 at Tue Jul 29 10:34:11 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 29 26 30 31 32 33 Trust test= 9.95D-01 RLast= 3.69D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.69778 x 1.54496 1.25015 b -1.17503 -0.96158 1.86102 y -2.19801 -1.67176 0.18673 3.87466 d 0.32109 0.39072 -1.56794 0.79726 1.99371 c 1.27165 0.93139 -0.12938 -2.23522 -0.33960 c c 1.35020 Eigenvalues --- 0.01118 0.08260 0.24054 0.70094 4.08782 Eigenvalues --- 7.90445 RFO step: Lambda=-2.33242826D-05. Quartic linear search produced a step of 0.03725. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90040 -0.00452 -0.00027 0.00176 0.00150 2.90189 x 4.33922 -0.00461 -0.00084 -0.00834 -0.00918 4.33004 b 5.88286 0.00524 -0.00087 0.00065 -0.00021 5.88265 y 8.49331 0.00346 -0.00051 -0.00434 -0.00485 8.48847 d 8.77654 -0.00380 -0.00029 0.00095 0.00066 8.77721 c 12.60398 -0.00187 -0.00016 -0.00419 -0.00435 12.59963 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.004645 0.001200 NO Predicted change in Energy=-1.154488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 10:34:32 2008, MaxMem= 1009254400 cpu: 18.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.535616 -1.535616 2.291359 3 3 Ag 0 -1.535616 1.535616 2.291359 4 4 Ag 0 1.535616 -1.535616 2.291359 5 5 Ag 0 1.535616 1.535616 2.291359 6 6 Ag 0 -3.112965 -3.112965 4.491904 7 7 Ag 0 -3.112965 0.000000 4.491904 8 8 Ag 0 -3.112965 3.112965 4.491904 9 9 Ag 0 0.000000 -3.112965 4.491904 10 10 Ag 0 0.000000 0.000000 4.491904 11 11 Ag 0 0.000000 3.112965 4.491904 12 12 Ag 0 3.112965 -3.112965 4.491904 13 13 Ag 0 3.112965 0.000000 4.491904 14 14 Ag 0 3.112965 3.112965 4.491904 15 15 Ag 0 -4.644697 -4.644697 6.667438 16 16 Ag 0 -1.535616 -4.644697 6.667438 17 17 Ag 0 1.535616 -4.644697 6.667438 18 18 Ag 0 4.644697 -4.644697 6.667438 19 19 Ag 0 -4.644697 -1.535616 6.667438 20 20 Ag 0 -1.535616 -1.535616 6.667438 21 21 Ag 0 1.535616 -1.535616 6.667438 22 22 Ag 0 4.644697 -1.535616 6.667438 23 23 Ag 0 -4.644697 1.535616 6.667438 24 24 Ag 0 -1.535616 1.535616 6.667438 25 25 Ag 0 1.535616 1.535616 6.667438 26 26 Ag 0 4.644697 1.535616 6.667438 27 27 Ag 0 -4.644697 4.644697 6.667438 28 28 Ag 0 -1.535616 4.644697 6.667438 29 29 Ag 0 1.535616 4.644697 6.667438 30 30 Ag 0 4.644697 4.644697 6.667438 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.535616 -1.535616 2.291359 3 47 10471001 -1.535616 1.535616 2.291359 4 47 10471001 1.535616 -1.535616 2.291359 5 47 10471001 1.535616 1.535616 2.291359 6 47 10471001 -3.112965 -3.112965 4.491904 7 47 10471001 -3.112965 0.000000 4.491904 8 47 10471001 -3.112965 3.112965 4.491904 9 47 10471001 0.000000 -3.112965 4.491904 10 47 10471001 0.000000 0.000000 4.491904 11 47 10471001 0.000000 3.112965 4.491904 12 47 10471001 3.112965 -3.112965 4.491904 13 47 10471001 3.112965 0.000000 4.491904 14 47 10471001 3.112965 3.112965 4.491904 15 47 10471001 -4.644697 -4.644697 6.667438 16 47 10471001 -1.535616 -4.644697 6.667438 17 47 10471001 1.535616 -4.644697 6.667438 18 47 10471001 4.644697 -4.644697 6.667438 19 47 10471001 -4.644697 -1.535616 6.667438 20 47 10471001 -1.535616 -1.535616 6.667438 21 47 10471001 1.535616 -1.535616 6.667438 22 47 10471001 4.644697 -1.535616 6.667438 23 47 10471001 -4.644697 1.535616 6.667438 24 47 10471001 -1.535616 1.535616 6.667438 25 47 10471001 1.535616 1.535616 6.667438 26 47 10471001 4.644697 1.535616 6.667438 27 47 10471001 -4.644697 4.644697 6.667438 28 47 10471001 -1.535616 4.644697 6.667438 29 47 10471001 1.535616 4.644697 6.667438 30 47 10471001 4.644697 4.644697 6.667438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.156986 0.000000 3 Ag 3.156986 3.071233 0.000000 4 Ag 3.156986 3.071233 4.343379 0.000000 5 Ag 3.156986 4.343379 3.071233 3.071233 0.000000 6 Ag 6.289539 3.133441 5.379566 5.379566 6.932605 7 Ag 5.465140 3.112642 3.112642 5.367478 5.367478 8 Ag 6.289539 5.379566 3.133441 6.932605 5.379566 9 Ag 5.465140 3.112642 5.367478 3.112642 5.367478 10 Ag 4.491904 3.091704 3.091704 3.091704 3.091704 11 Ag 5.465140 5.367478 3.112642 5.367478 3.112642 12 Ag 6.289539 5.379566 6.932605 3.133441 5.379566 13 Ag 5.465140 5.367478 5.367478 3.112642 3.112642 14 Ag 6.289539 6.932605 5.379566 5.379566 3.133441 15 Ag 9.359549 6.203453 8.186130 8.186130 9.774591 16 Ag 8.269587 5.368096 7.572737 6.184571 8.171831 17 Ag 8.269587 6.184571 8.171831 5.368096 7.572737 18 Ag 9.359549 8.186130 9.774591 6.203453 8.186130 19 Ag 8.269587 5.368096 6.184571 7.572737 8.171831 20 Ag 7.012201 4.376079 5.346264 5.346264 6.165631 21 Ag 7.012201 5.346264 6.165631 4.376079 5.346264 22 Ag 8.269587 7.572737 8.171831 5.368096 6.184571 23 Ag 8.269587 6.184571 5.368096 8.171831 7.572737 24 Ag 7.012201 5.346264 4.376079 6.165631 5.346264 25 Ag 7.012201 6.165631 5.346264 5.346264 4.376079 26 Ag 8.269587 8.171831 7.572737 6.184571 5.368096 27 Ag 9.359549 8.186130 6.203453 9.774591 8.186130 28 Ag 8.269587 7.572737 5.368096 8.171831 6.184571 29 Ag 8.269587 8.171831 6.184571 7.572737 5.368096 30 Ag 9.359549 9.774591 8.186130 8.186130 6.203453 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.112965 0.000000 8 Ag 6.225929 3.112965 0.000000 9 Ag 3.112965 4.402397 6.960801 0.000000 10 Ag 4.402397 3.112965 4.402397 3.112965 0.000000 11 Ag 6.960801 4.402397 3.112965 6.225929 3.112965 12 Ag 6.225929 6.960801 8.804794 3.112965 4.402397 13 Ag 6.960801 6.225929 6.960801 4.402397 3.112965 14 Ag 8.804794 6.960801 6.225929 6.960801 4.402397 15 Ag 3.070075 5.352791 8.201248 5.352791 6.919492 16 Ag 3.093086 5.366022 8.209890 3.072014 5.353903 17 Ag 5.356161 6.922100 9.301805 3.072014 5.353903 18 Ag 8.201248 9.299865 11.184614 5.352791 6.919492 19 Ag 3.093086 3.072014 5.356161 5.366022 5.353903 20 Ag 3.115927 3.095011 5.369384 3.095011 3.073953 21 Ag 5.369384 5.357273 6.924707 3.095011 3.073953 22 Ag 8.209890 8.201975 9.301805 5.366022 5.353903 23 Ag 5.356161 3.072014 3.093086 6.922100 5.353903 24 Ag 5.369384 3.095011 3.115927 5.357273 3.073953 25 Ag 6.924707 5.357273 5.369384 5.357273 3.073953 26 Ag 9.301805 8.201975 8.209890 6.922100 5.353903 27 Ag 8.201248 5.352791 3.070075 9.299865 6.919492 28 Ag 8.209890 5.366022 3.093086 8.201975 5.353903 29 Ag 9.301805 6.922100 5.356161 8.201975 5.353903 30 Ag 11.184614 9.299865 8.201248 9.299865 6.919492 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.960801 0.000000 13 Ag 4.402397 3.112965 0.000000 14 Ag 3.112965 6.225929 3.112965 0.000000 15 Ag 9.299865 8.201248 9.299865 11.184614 0.000000 16 Ag 8.201975 5.356161 6.922100 9.301805 3.109081 17 Ag 8.201975 3.093086 5.366022 8.209890 6.180314 18 Ag 9.299865 3.070075 5.352791 8.201248 9.289395 19 Ag 6.922100 8.209890 8.201975 9.301805 3.109081 20 Ag 5.357273 5.369384 5.357273 6.924707 4.396904 21 Ag 5.357273 3.115927 3.095011 5.369384 6.918285 22 Ag 6.922100 3.093086 3.072014 5.356161 9.795879 23 Ag 5.366022 9.301805 8.201975 8.209890 6.180314 24 Ag 3.095011 6.924707 5.357273 5.369384 6.918285 25 Ag 3.095011 5.369384 3.095011 3.115927 8.740284 26 Ag 5.366022 5.356161 3.072014 3.093086 11.157470 27 Ag 5.352791 11.184614 9.299865 8.201248 9.289395 28 Ag 3.072014 9.301805 6.922100 5.356161 9.795879 29 Ag 3.072014 8.209890 5.366022 3.093086 11.157470 30 Ag 5.352791 8.201248 5.352791 3.070075 13.137188 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.071233 0.000000 18 Ag 6.180314 3.109081 0.000000 19 Ag 4.396904 6.918285 9.795879 0.000000 20 Ag 3.109081 4.370224 6.918285 3.109081 0.000000 21 Ag 4.370224 3.109081 4.396904 6.180314 3.071233 22 Ag 6.918285 4.396904 3.109081 9.289395 6.180314 23 Ag 6.918285 8.740284 11.157470 3.071233 4.370224 24 Ag 6.180314 6.901359 8.740284 4.370224 3.071233 25 Ag 6.901359 6.180314 6.918285 6.901359 4.343379 26 Ag 8.740284 6.918285 6.180314 9.783932 6.901359 27 Ag 9.795879 11.157470 13.137188 6.180314 6.918285 28 Ag 9.289395 9.783932 11.157470 6.918285 6.180314 29 Ag 9.783932 9.289395 9.795879 8.740284 6.901359 30 Ag 11.157470 9.795879 9.289395 11.157470 8.740284 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.109081 0.000000 23 Ag 6.901359 9.783932 0.000000 24 Ag 4.343379 6.901359 3.109081 0.000000 25 Ag 3.071233 4.370224 6.180314 3.071233 0.000000 26 Ag 4.370224 3.071233 9.289395 6.180314 3.109081 27 Ag 8.740284 11.157470 3.109081 4.396904 6.918285 28 Ag 6.901359 8.740284 4.396904 3.109081 4.370224 29 Ag 6.180314 6.918285 6.918285 4.370224 3.109081 30 Ag 6.918285 6.180314 9.795879 6.918285 4.396904 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.795879 0.000000 28 Ag 6.918285 3.109081 0.000000 29 Ag 4.396904 6.180314 3.071233 0.000000 30 Ag 3.109081 9.289395 6.180314 3.109081 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.209053 2 47 10471001 1.535616 1.535616 2.917694 3 47 10471001 -1.535616 1.535616 2.917694 4 47 10471001 1.535616 -1.535616 2.917694 5 47 10471001 -1.535616 -1.535616 2.917694 6 47 10471001 3.112965 3.112965 0.717149 7 47 10471001 0.000000 3.112965 0.717149 8 47 10471001 -3.112965 3.112965 0.717149 9 47 10471001 3.112965 0.000000 0.717149 10 47 10471001 0.000000 0.000000 0.717149 11 47 10471001 -3.112965 0.000000 0.717149 12 47 10471001 3.112965 -3.112965 0.717149 13 47 10471001 0.000000 -3.112965 0.717149 14 47 10471001 -3.112965 -3.112965 0.717149 15 47 10471001 4.644697 4.644697 -1.458385 16 47 10471001 4.644697 1.535616 -1.458385 17 47 10471001 4.644697 -1.535616 -1.458385 18 47 10471001 4.644697 -4.644697 -1.458385 19 47 10471001 1.535616 4.644697 -1.458385 20 47 10471001 1.535616 1.535616 -1.458385 21 47 10471001 1.535616 -1.535616 -1.458385 22 47 10471001 1.535616 -4.644697 -1.458385 23 47 10471001 -1.535616 4.644697 -1.458385 24 47 10471001 -1.535616 1.535616 -1.458385 25 47 10471001 -1.535616 -1.535616 -1.458385 26 47 10471001 -1.535616 -4.644697 -1.458385 27 47 10471001 -4.644697 4.644697 -1.458385 28 47 10471001 -4.644697 1.535616 -1.458385 29 47 10471001 -4.644697 -1.535616 -1.458385 30 47 10471001 -4.644697 -4.644697 -1.458385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131729 0.0131729 0.0091252 Leave Link 202 at Tue Jul 29 10:34:43 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15842.4562123742 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 10:34:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95244. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 10:36:19 2008, MaxMem= 1009254400 cpu: 147.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 10:36:31 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (E) (E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?F) (?G) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?K) (?J) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Tue Jul 29 10:36:52 2008, MaxMem= 1009254400 cpu: 19.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28348062088 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28348062088 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 3.93D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=8.16D-03 OVMax= 2.73D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 9.99D-01 E= -4347.28348249985 Delta-E= -0.000001878965 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28348249985 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 3.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.101D+01 Coeff: -0.569D-02 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.02D-06 MaxDP=2.16D-03 DE=-1.88D-06 OVMax= 3.02D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 6.18D-06 CP: 9.99D-01 1.08D+00 E= -4347.28348260348 Delta-E= -0.000000103631 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28348260348 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 6.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.455D+00 0.560D+00 Coeff: -0.144D-01 0.455D+00 0.560D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.10D-04 DE=-1.04D-07 OVMax= 9.52D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.99D-01 1.07D+00 9.67D-01 E= -4347.28348268926 Delta-E= -0.000000085780 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28348268926 IErMin= 4 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-03-0.778D-01 0.122D+00 0.956D+00 Coeff: -0.955D-03-0.778D-01 0.122D+00 0.956D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.18D-04 DE=-8.58D-08 OVMax= 1.46D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.77D-07 CP: 9.99D-01 1.08D+00 1.13D+00 1.08D+00 E= -4347.28348271742 Delta-E= -0.000000028162 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28348271742 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 3.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.105D+00-0.899D-01 0.228D+00 0.964D+00 Coeff: 0.223D-02-0.105D+00-0.899D-01 0.228D+00 0.964D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=6.79D-05 DE=-2.82D-08 OVMax= 1.13D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 9.99D-01 1.07D+00 1.18D+00 1.26D+00 1.56D+00 E= -4347.28348273325 Delta-E= -0.000000015836 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28348273325 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-03 0.743D-01 0.145D-01-0.319D+00-0.508D+00 0.174D+01 Coeff: -0.820D-03 0.743D-01 0.145D-01-0.319D+00-0.508D+00 0.174D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=1.01D-04 DE=-1.58D-08 OVMax= 1.30D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 9.99D-01 1.07D+00 1.17D+00 1.32D+00 2.33D+00 CP: 2.20D+00 E= -4347.28348274710 Delta-E= -0.000000013850 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28348274710 IErMin= 7 ErrMin= 6.58D-07 ErrMax= 6.58D-07 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-03 0.453D-01 0.261D-01-0.133D+00-0.359D+00 0.432D+00 Coeff-Com: 0.990D+00 Coeff: -0.733D-03 0.453D-01 0.261D-01-0.133D+00-0.359D+00 0.432D+00 Coeff: 0.990D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.82D-05 DE=-1.38D-08 OVMax= 6.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 9.11D-08 CP: 9.99D-01 1.07D+00 1.17D+00 1.32D+00 2.62D+00 CP: 2.78D+00 1.55D+00 E= -4347.28348274162 Delta-E= 0.000000005482 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4347.28348274710 IErMin= 8 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 7.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.212D-01-0.650D-03 0.108D+00 0.997D-01-0.594D+00 Coeff-Com: 0.254D+00 0.115D+01 Coeff: 0.184D-03-0.212D-01-0.650D-03 0.108D+00 0.997D-01-0.594D+00 Coeff: 0.254D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=3.06D-05 DE= 5.48D-09 OVMax= 4.65D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 8.57D-08 CP: 9.99D-01 1.07D+00 1.18D+00 1.33D+00 2.81D+00 CP: 3.00D+00 2.32D+00 1.26D+00 E= -4347.28348275533 Delta-E= -0.000000013708 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28348275533 IErMin= 9 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.270D-01-0.117D-01 0.104D+00 0.189D+00-0.421D+00 Coeff-Com: -0.268D+00 0.516D+00 0.919D+00 Coeff: 0.365D-03-0.270D-01-0.117D-01 0.104D+00 0.189D+00-0.421D+00 Coeff: -0.268D+00 0.516D+00 0.919D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.35D-05 DE=-1.37D-08 OVMax= 2.42D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 9.99D-01 1.07D+00 1.18D+00 1.33D+00 2.88D+00 CP: 3.00D+00 2.70D+00 1.75D+00 1.63D+00 E= -4347.28348276226 Delta-E= -0.000000006930 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28348276226 IErMin=10 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.192D-01 0.455D-02-0.845D-01-0.121D+00 0.408D+00 Coeff-Com: 0.752D-02-0.713D+00-0.327D+00 0.181D+01 Coeff: -0.218D-03 0.192D-01 0.455D-02-0.845D-01-0.121D+00 0.408D+00 Coeff: 0.752D-02-0.713D+00-0.327D+00 0.181D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.66D-05 DE=-6.93D-09 OVMax= 2.33D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 9.99D-01 1.06D+00 1.18D+00 1.34D+00 2.96D+00 CP: 3.00D+00 3.00D+00 2.03D+00 2.45D+00 1.84D+00 E= -4347.28348276979 Delta-E= -0.000000007527 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28348276979 IErMin=11 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 8.45D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.548D-02 0.239D-02-0.204D-01-0.374D-01 0.784D-01 Coeff-Com: 0.684D-01-0.803D-01-0.201D+00-0.152D+00 0.134D+01 Coeff: -0.771D-04 0.548D-02 0.239D-02-0.204D-01-0.374D-01 0.784D-01 Coeff: 0.684D-01-0.803D-01-0.201D+00-0.152D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=7.90D-06 DE=-7.53D-09 OVMax= 8.88D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 9.99D-01 1.06D+00 1.18D+00 1.34D+00 2.98D+00 CP: 3.00D+00 3.00D+00 2.11D+00 2.75D+00 2.32D+00 CP: 1.80D+00 E= -4347.28348277357 Delta-E= -0.000000003783 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28348277357 IErMin=12 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 8.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.515D-02-0.106D-02 0.242D-01 0.310D-01-0.121D+00 Coeff-Com: 0.154D-01 0.228D+00 0.489D-01-0.681D+00 0.427D+00 0.103D+01 Coeff: 0.523D-04-0.515D-02-0.106D-02 0.242D-01 0.310D-01-0.121D+00 Coeff: 0.154D-01 0.228D+00 0.489D-01-0.681D+00 0.427D+00 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.21D-06 DE=-3.78D-09 OVMax= 4.71D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 9.99D-01 1.06D+00 1.18D+00 1.34D+00 2.99D+00 CP: 3.00D+00 3.00D+00 2.16D+00 2.91D+00 2.56D+00 CP: 2.22D+00 1.52D+00 E= -4347.28348276984 Delta-E= 0.000000003729 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28348277357 IErMin=13 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 3.60D-14 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-05-0.613D-03-0.414D-03 0.224D-02 0.398D-02-0.527D-02 Coeff-Com: -0.124D-01 0.118D-02 0.275D-01 0.662D-01-0.243D+00-0.693D-01 Coeff-Com: 0.123D+01 Coeff: 0.960D-05-0.613D-03-0.414D-03 0.224D-02 0.398D-02-0.527D-02 Coeff: -0.124D-01 0.118D-02 0.275D-01 0.662D-01-0.243D+00-0.693D-01 Coeff: 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=6.92D-07 DE= 3.73D-09 OVMax= 1.18D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.05D-09 CP: 9.99D-01 1.06D+00 1.18D+00 1.34D+00 2.99D+00 CP: 3.00D+00 3.00D+00 2.16D+00 2.94D+00 2.63D+00 CP: 2.31D+00 1.70D+00 1.32D+00 E= -4347.28348277895 Delta-E= -0.000000009109 Rises=F Damp=F DIIS: error= 8.28D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28348277895 IErMin=14 ErrMin= 8.28D-09 ErrMax= 8.28D-09 EMaxC= 1.00D-01 BMatC= 8.94D-15 BMatP= 3.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.108D-02 0.193D-03-0.513D-02-0.678D-02 0.264D-01 Coeff-Com: -0.338D-02-0.518D-01-0.954D-02 0.155D+00-0.113D+00-0.236D+00 Coeff-Com: 0.893D-01 0.115D+01 Coeff: -0.104D-04 0.108D-02 0.193D-03-0.513D-02-0.678D-02 0.264D-01 Coeff: -0.338D-02-0.518D-01-0.954D-02 0.155D+00-0.113D+00-0.236D+00 Coeff: 0.893D-01 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=4.51D-07 DE=-9.11D-09 OVMax= 5.33D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28348278 A.U. after 14 cycles Convg = 0.3819D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635013172945D+03 PE=-4.111358574376D+04 EE= 1.928883287566D+04 Leave Link 502 at Tue Jul 29 11:45:43 2008, MaxMem= 1009254400 cpu: 8193.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95244. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 11:47:55 2008, MaxMem= 1009254400 cpu: 241.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 11:48:06 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 12:08:29 2008, MaxMem= 1009254400 cpu: 2412.2 (Enter /share/apps//g03/l716.exe) Dipole =-9.37916411D-13 1.90425453D-12-3.91509313D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.002885536 2 47 -0.002493271 -0.006483669 -0.001034306 3 47 -0.002493271 0.006483669 -0.001034306 4 47 0.002493271 -0.006483669 -0.001034306 5 47 0.002493271 0.006483669 -0.001034306 6 47 0.000127338 -0.000063869 -0.001900474 7 47 -0.000961960 0.000000000 0.001369926 8 47 0.000127338 0.000063869 -0.001900474 9 47 0.000000000 -0.001757241 0.001144158 10 47 0.000000000 0.000000000 0.005849960 11 47 0.000000000 0.001757241 0.001144158 12 47 -0.000127338 -0.000063869 -0.001900474 13 47 0.000961960 0.000000000 0.001369926 14 47 -0.000127338 0.000063869 -0.001900474 15 47 0.002024689 -0.000379025 -0.000775922 16 47 0.003603138 -0.003018014 -0.001457763 17 47 -0.003603138 -0.003018014 -0.001457763 18 47 -0.002024689 -0.000379025 -0.000775922 19 47 0.002324319 0.001046779 -0.000421303 20 47 0.005100372 0.000607526 0.002148852 21 47 -0.005100372 0.000607526 0.002148852 22 47 -0.002324319 0.001046779 -0.000421303 23 47 0.002324319 -0.001046779 -0.000421303 24 47 0.005100372 -0.000607526 0.002148852 25 47 -0.005100372 -0.000607526 0.002148852 26 47 -0.002324319 -0.001046779 -0.000421303 27 47 0.002024689 0.000379025 -0.000775922 28 47 0.003603138 0.003018014 -0.001457763 29 47 -0.003603138 0.003018014 -0.001457763 30 47 -0.002024689 0.000379025 -0.000775922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483669 RMS 0.002439765 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.002886( 61) 2 Ag -0.002493( 2) -0.006484( 32) -0.001034( 62) 3 Ag -0.002493( 3) 0.006484( 33) -0.001034( 63) 4 Ag 0.002493( 4) -0.006484( 34) -0.001034( 64) 5 Ag 0.002493( 5) 0.006484( 35) -0.001034( 65) 6 Ag 0.000127( 6) -0.000064( 36) -0.001900( 66) 7 Ag -0.000962( 7) 0.000000( 37) 0.001370( 67) 8 Ag 0.000127( 8) 0.000064( 38) -0.001900( 68) 9 Ag 0.000000( 9) -0.001757( 39) 0.001144( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005850( 70) 11 Ag 0.000000( 11) 0.001757( 41) 0.001144( 71) 12 Ag -0.000127( 12) -0.000064( 42) -0.001900( 72) 13 Ag 0.000962( 13) 0.000000( 43) 0.001370( 73) 14 Ag -0.000127( 14) 0.000064( 44) -0.001900( 74) 15 Ag 0.002025( 15) -0.000379( 45) -0.000776( 75) 16 Ag 0.003603( 16) -0.003018( 46) -0.001458( 76) 17 Ag -0.003603( 17) -0.003018( 47) -0.001458( 77) 18 Ag -0.002025( 18) -0.000379( 48) -0.000776( 78) 19 Ag 0.002324( 19) 0.001047( 49) -0.000421( 79) 20 Ag 0.005100( 20) 0.000608( 50) 0.002149( 80) 21 Ag -0.005100( 21) 0.000608( 51) 0.002149( 81) 22 Ag -0.002324( 22) 0.001047( 52) -0.000421( 82) 23 Ag 0.002324( 23) -0.001047( 53) -0.000421( 83) 24 Ag 0.005100( 24) -0.000608( 54) 0.002149( 84) 25 Ag -0.005100( 25) -0.000608( 55) 0.002149( 85) 26 Ag -0.002324( 26) -0.001047( 56) -0.000421( 86) 27 Ag 0.002025( 27) 0.000379( 57) -0.000776( 87) 28 Ag 0.003603( 28) 0.003018( 58) -0.001458( 88) 29 Ag -0.003603( 29) 0.003018( 59) -0.001458( 89) 30 Ag -0.002025( 30) 0.000379( 60) -0.000776( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006483669 RMS 0.002439765 Leave Link 716 at Tue Jul 29 12:08:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 29 26 30 31 32 33 34 Trust test= 1.84D+00 RLast= 1.14D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.70643 x 1.31174 0.90840 b -1.23089 -0.77495 1.98301 y -2.32638 -1.61523 0.34050 4.02308 d 0.30944 0.22319 -1.60765 0.71719 1.98659 c 1.20359 0.79215 -0.08567 -2.22793 -0.38364 c c 1.28388 Eigenvalues --- -0.01893 0.07059 0.23687 0.70245 4.03689 Eigenvalues --- 7.86353 RFO step: Lambda=-1.89299647D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90189 -0.00552 0.00299 -0.00212 0.00088 2.90277 x 4.33004 -0.00414 -0.01836 0.03708 0.01872 4.34876 b 5.88265 0.00518 -0.00043 0.00212 0.00169 5.88434 y 8.48847 0.00328 -0.00969 0.03944 0.02975 8.51822 d 8.77721 -0.00381 0.00133 -0.00765 -0.00632 8.77088 c 12.59963 -0.00202 -0.00870 0.04474 0.03604 12.63567 Item Value Threshold Converged? Maximum Force 0.005524 0.000450 NO RMS Force 0.004160 0.000300 NO Maximum Displacement 0.036041 0.001800 NO RMS Displacement 0.020728 0.001200 NO Predicted change in Energy=-1.396609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 12:09:04 2008, MaxMem= 1009254400 cpu: 13.8 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.536080 -1.536080 2.301265 3 3 Ag 0 -1.536080 1.536080 2.301265 4 4 Ag 0 1.536080 -1.536080 2.301265 5 5 Ag 0 1.536080 1.536080 2.301265 6 6 Ag 0 -3.113860 -3.113860 4.507647 7 7 Ag 0 -3.113860 0.000000 4.507647 8 8 Ag 0 -3.113860 3.113860 4.507647 9 9 Ag 0 0.000000 -3.113860 4.507647 10 10 Ag 0 0.000000 0.000000 4.507647 11 11 Ag 0 0.000000 3.113860 4.507647 12 12 Ag 0 3.113860 -3.113860 4.507647 13 13 Ag 0 3.113860 0.000000 4.507647 14 14 Ag 0 3.113860 3.113860 4.507647 15 15 Ag 0 -4.641352 -4.641352 6.686510 16 16 Ag 0 -1.536080 -4.641352 6.686510 17 17 Ag 0 1.536080 -4.641352 6.686510 18 18 Ag 0 4.641352 -4.641352 6.686510 19 19 Ag 0 -4.641352 -1.536080 6.686510 20 20 Ag 0 -1.536080 -1.536080 6.686510 21 21 Ag 0 1.536080 -1.536080 6.686510 22 22 Ag 0 4.641352 -1.536080 6.686510 23 23 Ag 0 -4.641352 1.536080 6.686510 24 24 Ag 0 -1.536080 1.536080 6.686510 25 25 Ag 0 1.536080 1.536080 6.686510 26 26 Ag 0 4.641352 1.536080 6.686510 27 27 Ag 0 -4.641352 4.641352 6.686510 28 28 Ag 0 -1.536080 4.641352 6.686510 29 29 Ag 0 1.536080 4.641352 6.686510 30 30 Ag 0 4.641352 4.641352 6.686510 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.536080 -1.536080 2.301265 3 47 10471001 -1.536080 1.536080 2.301265 4 47 10471001 1.536080 -1.536080 2.301265 5 47 10471001 1.536080 1.536080 2.301265 6 47 10471001 -3.113860 -3.113860 4.507647 7 47 10471001 -3.113860 0.000000 4.507647 8 47 10471001 -3.113860 3.113860 4.507647 9 47 10471001 0.000000 -3.113860 4.507647 10 47 10471001 0.000000 0.000000 4.507647 11 47 10471001 0.000000 3.113860 4.507647 12 47 10471001 3.113860 -3.113860 4.507647 13 47 10471001 3.113860 0.000000 4.507647 14 47 10471001 3.113860 3.113860 4.507647 15 47 10471001 -4.641352 -4.641352 6.686510 16 47 10471001 -1.536080 -4.641352 6.686510 17 47 10471001 1.536080 -4.641352 6.686510 18 47 10471001 4.641352 -4.641352 6.686510 19 47 10471001 -4.641352 -1.536080 6.686510 20 47 10471001 -1.536080 -1.536080 6.686510 21 47 10471001 1.536080 -1.536080 6.686510 22 47 10471001 4.641352 -1.536080 6.686510 23 47 10471001 -4.641352 1.536080 6.686510 24 47 10471001 -1.536080 1.536080 6.686510 25 47 10471001 1.536080 1.536080 6.686510 26 47 10471001 4.641352 1.536080 6.686510 27 47 10471001 -4.641352 4.641352 6.686510 28 47 10471001 -1.536080 4.641352 6.686510 29 47 10471001 1.536080 4.641352 6.686510 30 47 10471001 4.641352 4.641352 6.686510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.164633 0.000000 3 Ag 3.164633 3.072159 0.000000 4 Ag 3.164633 3.072159 4.344689 0.000000 5 Ag 3.164633 4.344689 3.072159 3.072159 0.000000 6 Ag 6.301677 3.137978 5.383257 5.383257 6.936281 7 Ag 5.478595 3.117219 3.117219 5.371182 5.371182 8 Ag 6.301677 5.383257 3.137978 6.936281 5.383257 9 Ag 5.478595 3.117219 5.371182 3.117219 5.371182 10 Ag 4.507647 3.096321 3.096321 3.096321 3.096321 11 Ag 5.478595 5.371182 3.117219 5.371182 3.117219 12 Ag 6.301677 5.383257 6.936281 3.137978 5.383257 13 Ag 5.478595 5.371182 5.371182 3.117219 3.117219 14 Ag 6.301677 6.936281 5.383257 5.383257 3.137978 15 Ag 9.369830 6.206110 8.187414 8.187414 9.775054 16 Ag 8.283182 5.373369 7.575687 6.189608 8.174913 17 Ag 8.283182 6.189608 8.174913 5.373369 7.575687 18 Ag 9.369830 8.187414 9.775054 6.206110 8.187414 19 Ag 8.283182 5.373369 6.189608 7.575687 8.174913 20 Ag 7.030541 4.385245 5.354301 5.354301 6.173063 21 Ag 7.030541 5.354301 6.173063 4.385245 5.354301 22 Ag 8.283182 7.575687 8.174913 5.373369 6.189608 23 Ag 8.283182 6.189608 5.373369 8.174913 7.575687 24 Ag 7.030541 5.354301 4.385245 6.173063 5.354301 25 Ag 7.030541 6.173063 5.354301 5.354301 4.385245 26 Ag 8.283182 8.174913 7.575687 6.189608 5.373369 27 Ag 9.369830 8.187414 6.206110 9.775054 8.187414 28 Ag 8.283182 7.575687 5.373369 8.174913 6.189608 29 Ag 8.283182 8.174913 6.189608 7.575687 5.373369 30 Ag 9.369830 9.775054 8.187414 8.187414 6.206110 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.113860 0.000000 8 Ag 6.227720 3.113860 0.000000 9 Ag 3.113860 4.403663 6.962803 0.000000 10 Ag 4.403663 3.113860 4.403663 3.113860 0.000000 11 Ag 6.962803 4.403663 3.113860 6.227720 3.113860 12 Ag 6.227720 6.962803 8.807326 3.113860 4.403663 13 Ag 6.962803 6.227720 6.962803 4.403663 3.113860 14 Ag 8.807326 6.962803 6.227720 6.962803 4.403663 15 Ag 3.068209 5.350030 8.199023 5.350030 6.916049 16 Ag 3.093553 5.364604 8.208541 3.072494 5.352488 17 Ag 5.357482 6.921815 9.301220 3.072494 5.352488 18 Ag 8.199023 9.296929 11.181863 5.350030 6.916049 19 Ag 3.093553 3.072494 5.357482 5.364604 5.352488 20 Ag 3.118690 3.097802 5.372036 3.097802 3.076772 21 Ag 5.372036 5.359937 6.927577 3.097802 3.076772 22 Ag 8.208541 8.200628 9.301220 5.364604 5.352488 23 Ag 5.357482 3.072494 3.093553 6.921815 5.352488 24 Ag 5.372036 3.097802 3.118690 5.359937 3.076772 25 Ag 6.927577 5.359937 5.372036 5.359937 3.076772 26 Ag 9.301220 8.200628 8.208541 6.921815 5.352488 27 Ag 8.199023 5.350030 3.068209 9.296929 6.916049 28 Ag 8.208541 5.364604 3.093553 8.200628 5.352488 29 Ag 9.301220 6.921815 5.357482 8.200628 5.352488 30 Ag 11.181863 9.296929 8.199023 9.296929 6.916049 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.962803 0.000000 13 Ag 4.403663 3.113860 0.000000 14 Ag 3.113860 6.227720 3.113860 0.000000 15 Ag 9.296929 8.199023 9.296929 11.181863 0.000000 16 Ag 8.200628 5.357482 6.921815 9.301220 3.105272 17 Ag 8.200628 3.093553 5.364604 8.208541 6.177431 18 Ag 9.296929 3.068209 5.350030 8.199023 9.282703 19 Ag 6.921815 8.208541 8.200628 9.301220 3.105272 20 Ag 5.359937 5.372036 5.359937 6.927577 4.391518 21 Ag 5.359937 3.118690 3.097802 5.372036 6.913998 22 Ag 6.921815 3.093553 3.072494 5.357482 9.788324 23 Ag 5.364604 9.301220 8.200628 8.208541 6.177431 24 Ag 3.097802 6.927577 5.359937 5.372036 6.913998 25 Ag 3.097802 5.372036 3.097802 3.118690 8.736207 26 Ag 5.364604 5.357482 3.072494 3.093553 11.150302 27 Ag 5.350030 11.181863 9.296929 8.199023 9.282703 28 Ag 3.072494 9.301220 6.921815 5.357482 9.788324 29 Ag 3.072494 8.208541 5.364604 3.093553 11.150302 30 Ag 5.350030 8.199023 5.350030 3.068209 13.127725 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.072159 0.000000 18 Ag 6.177431 3.105272 0.000000 19 Ag 4.391518 6.913998 9.788324 0.000000 20 Ag 3.105272 4.368166 6.913998 3.105272 0.000000 21 Ag 4.368166 3.105272 4.391518 6.177431 3.072159 22 Ag 6.913998 4.391518 3.105272 9.282703 6.177431 23 Ag 6.913998 8.736207 11.150302 3.072159 4.368166 24 Ag 6.177431 6.899190 8.736207 4.368166 3.072159 25 Ag 6.899190 6.177431 6.913998 6.899190 4.344689 26 Ag 8.736207 6.913998 6.177431 9.777870 6.899190 27 Ag 9.788324 11.150302 13.127725 6.177431 6.913998 28 Ag 9.282703 9.777870 11.150302 6.913998 6.177431 29 Ag 9.777870 9.282703 9.788324 8.736207 6.899190 30 Ag 11.150302 9.788324 9.282703 11.150302 8.736207 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.105272 0.000000 23 Ag 6.899190 9.777870 0.000000 24 Ag 4.344689 6.899190 3.105272 0.000000 25 Ag 3.072159 4.368166 6.177431 3.072159 0.000000 26 Ag 4.368166 3.072159 9.282703 6.177431 3.105272 27 Ag 8.736207 11.150302 3.105272 4.391518 6.913998 28 Ag 6.899190 8.736207 4.391518 3.105272 4.368166 29 Ag 6.177431 6.913998 6.913998 4.368166 3.105272 30 Ag 6.913998 6.177431 9.788324 6.913998 4.391518 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788324 0.000000 28 Ag 6.913998 3.105272 0.000000 29 Ag 4.391518 6.177431 3.072159 0.000000 30 Ag 3.105272 9.282703 6.177431 3.105272 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.225268 2 47 10471001 1.536080 1.536080 2.924003 3 47 10471001 -1.536080 1.536080 2.924003 4 47 10471001 1.536080 -1.536080 2.924003 5 47 10471001 -1.536080 -1.536080 2.924003 6 47 10471001 3.113860 3.113860 0.717621 7 47 10471001 0.000000 3.113860 0.717621 8 47 10471001 -3.113860 3.113860 0.717621 9 47 10471001 3.113860 0.000000 0.717621 10 47 10471001 0.000000 0.000000 0.717621 11 47 10471001 -3.113860 0.000000 0.717621 12 47 10471001 3.113860 -3.113860 0.717621 13 47 10471001 0.000000 -3.113860 0.717621 14 47 10471001 -3.113860 -3.113860 0.717621 15 47 10471001 4.641352 4.641352 -1.461242 16 47 10471001 4.641352 1.536080 -1.461242 17 47 10471001 4.641352 -1.536080 -1.461242 18 47 10471001 4.641352 -4.641352 -1.461242 19 47 10471001 1.536080 4.641352 -1.461242 20 47 10471001 1.536080 1.536080 -1.461242 21 47 10471001 1.536080 -1.536080 -1.461242 22 47 10471001 1.536080 -4.641352 -1.461242 23 47 10471001 -1.536080 4.641352 -1.461242 24 47 10471001 -1.536080 1.536080 -1.461242 25 47 10471001 -1.536080 -1.536080 -1.461242 26 47 10471001 -1.536080 -4.641352 -1.461242 27 47 10471001 -4.641352 4.641352 -1.461242 28 47 10471001 -4.641352 1.536080 -1.461242 29 47 10471001 -4.641352 -1.536080 -1.461242 30 47 10471001 -4.641352 -4.641352 -1.461242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131634 0.0131634 0.0091322 Leave Link 202 at Tue Jul 29 12:09:15 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15838.3130842755 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 12:09:27 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95186. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 12:10:58 2008, MaxMem= 1009254400 cpu: 149.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 12:11:09 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (E) (E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29647.1444400722 Leave Link 401 at Tue Jul 29 12:12:16 2008, MaxMem= 1009254400 cpu: 110.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28342459781 DIIS: error= 6.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28342459781 IErMin= 1 ErrMin= 6.66D-04 ErrMax= 6.66D-04 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 3.53D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=4.13D-02 OVMax= 1.08D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 9.98D-01 E= -4347.28343881000 Delta-E= -0.000014212190 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28343881000 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 3.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01 0.988D+00 Coeff: 0.116D-01 0.988D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.48D-03 DE=-1.42D-05 OVMax= 6.59D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 9.98D-01 1.00D+00 E= -4347.28343943665 Delta-E= -0.000000626645 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28343943665 IErMin= 2 ErrMin= 3.50D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.478D+00 0.535D+00 Coeff: -0.129D-01 0.478D+00 0.535D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=5.36D-04 DE=-6.27D-07 OVMax= 3.15D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 9.98D-01 1.01D+00 8.32D-01 E= -4347.28344065819 Delta-E= -0.000001221542 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28344065819 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02-0.418D-01 0.107D+00 0.936D+00 Coeff: -0.134D-02-0.418D-01 0.107D+00 0.936D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.20D-04 DE=-1.22D-06 OVMax= 2.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.98D-01 1.01D+00 9.45D-01 1.00D+00 E= -4347.28344080836 Delta-E= -0.000000150176 Rises=F Damp=F DIIS: error= 5.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28344080836 IErMin= 5 ErrMin= 5.65D-06 ErrMax= 5.65D-06 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.101D+00-0.919D-01 0.154D+00 0.104D+01 Coeff: 0.183D-02-0.101D+00-0.919D-01 0.154D+00 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.91D-04 DE=-1.50D-07 OVMax= 1.70D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 7.14D-07 CP: 9.98D-01 1.01D+00 9.73D-01 1.13D+00 1.54D+00 E= -4347.28344084067 Delta-E= -0.000000032302 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28344084067 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.440D-01 0.169D-01-0.187D+00-0.372D+00 0.150D+01 Coeff: -0.373D-03 0.440D-01 0.169D-01-0.187D+00-0.372D+00 0.150D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.27D-04 DE=-3.23D-08 OVMax= 1.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 9.98D-01 1.01D+00 9.58D-01 1.13D+00 2.05D+00 CP: 1.78D+00 E= -4347.28344084202 Delta-E= -0.000000001353 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28344084202 IErMin= 7 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-03 0.399D-01 0.301D-01-0.951D-01-0.363D+00 0.420D+00 Coeff-Com: 0.968D+00 Coeff: -0.564D-03 0.399D-01 0.301D-01-0.951D-01-0.363D+00 0.420D+00 Coeff: 0.968D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=7.80D-05 DE=-1.35D-09 OVMax= 8.26D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 9.98D-01 1.01D+00 9.50D-01 1.12D+00 2.24D+00 CP: 2.26D+00 1.68D+00 E= -4347.28344083849 Delta-E= 0.000000003529 Rises=F Damp=F DIIS: error= 8.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4347.28344084202 IErMin= 8 ErrMin= 8.70D-07 ErrMax= 8.70D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.149D-01-0.432D-02 0.667D-01 0.102D+00-0.478D+00 Coeff-Com: 0.603D-01 0.127D+01 Coeff: 0.135D-03-0.149D-01-0.432D-02 0.667D-01 0.102D+00-0.478D+00 Coeff: 0.603D-01 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=5.33D-05 DE= 3.53D-09 OVMax= 8.35D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 9.98D-01 1.01D+00 9.49D-01 1.13D+00 2.32D+00 CP: 2.47D+00 2.44D+00 1.53D+00 E= -4347.28344084399 Delta-E= -0.000000005497 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28344084399 IErMin= 9 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-03-0.215D-01-0.131D-01 0.669D-01 0.182D+00-0.384D+00 Coeff-Com: -0.324D+00 0.657D+00 0.837D+00 Coeff: 0.265D-03-0.215D-01-0.131D-01 0.669D-01 0.182D+00-0.384D+00 Coeff: -0.324D+00 0.657D+00 0.837D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=4.79D-05 DE=-5.50D-09 OVMax= 4.72D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 6.65D-08 CP: 9.98D-01 1.01D+00 9.46D-01 1.14D+00 2.35D+00 CP: 2.60D+00 2.87D+00 2.13D+00 1.41D+00 E= -4347.28344084874 Delta-E= -0.000000004751 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28344084874 IErMin=10 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04 0.444D-02 0.977D-03-0.235D-01-0.328D-01 0.176D+00 Coeff-Com: -0.475D-01-0.443D+00-0.827D-01 0.145D+01 Coeff: -0.227D-04 0.444D-02 0.977D-03-0.235D-01-0.328D-01 0.176D+00 Coeff: -0.475D-01-0.443D+00-0.827D-01 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=3.86D-05 DE=-4.75D-09 OVMax= 4.74D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 9.98D-01 1.01D+00 9.46D-01 1.14D+00 2.36D+00 CP: 2.66D+00 3.00D+00 2.63D+00 2.15D+00 1.82D+00 E= -4347.28344085372 Delta-E= -0.000000004984 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28344085372 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 6.22D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.799D-02 0.484D-02-0.266D-01-0.628D-01 0.139D+00 Coeff-Com: 0.120D+00-0.255D+00-0.389D+00 0.220D+00 0.124D+01 Coeff: -0.956D-04 0.799D-02 0.484D-02-0.266D-01-0.628D-01 0.139D+00 Coeff: 0.120D+00-0.255D+00-0.389D+00 0.220D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.84D-05 DE=-4.98D-09 OVMax= 2.86D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 9.98D-01 1.01D+00 9.44D-01 1.15D+00 2.37D+00 CP: 2.69D+00 3.00D+00 2.91D+00 2.57D+00 2.64D+00 CP: 1.87D+00 E= -4347.28344085524 Delta-E= -0.000000001517 Rises=F Damp=F DIIS: error= 8.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28344085524 IErMin=12 ErrMin= 8.56D-08 ErrMax= 8.56D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 6.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-05-0.108D-02-0.160D-03 0.610D-02 0.865D-02-0.509D-01 Coeff-Com: 0.197D-01 0.130D+00-0.161D-01-0.392D+00 0.594D-01 0.124D+01 Coeff: 0.236D-05-0.108D-02-0.160D-03 0.610D-02 0.865D-02-0.509D-01 Coeff: 0.197D-01 0.130D+00-0.161D-01-0.392D+00 0.594D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=7.58D-06 DE=-1.52D-09 OVMax= 1.29D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 9.98D-01 1.01D+00 9.44D-01 1.15D+00 2.37D+00 CP: 2.70D+00 3.00D+00 3.00D+00 2.74D+00 2.97D+00 CP: 2.28D+00 1.67D+00 E= -4347.28344085479 Delta-E= 0.000000000451 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4347.28344085524 IErMin=13 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-04-0.186D-02-0.120D-02 0.614D-02 0.142D-01-0.280D-01 Coeff-Com: -0.344D-01 0.600D-01 0.887D-01-0.212D-01-0.384D+00 0.344D-01 Coeff-Com: 0.127D+01 Coeff: 0.227D-04-0.186D-02-0.120D-02 0.614D-02 0.142D-01-0.280D-01 Coeff: -0.344D-01 0.600D-01 0.887D-01-0.212D-01-0.384D+00 0.344D-01 Coeff: 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=4.29D-06 DE= 4.51D-10 OVMax= 5.71D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 9.98D-01 1.01D+00 9.43D-01 1.15D+00 2.37D+00 CP: 2.70D+00 3.00D+00 3.00D+00 2.81D+00 3.00D+00 CP: 2.47D+00 2.19D+00 1.91D+00 E= -4347.28344085402 Delta-E= 0.000000000764 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4347.28344085524 IErMin=14 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 4.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-05 0.609D-03 0.202D-03-0.272D-02-0.512D-02 0.211D-01 Coeff-Com: -0.427D-03-0.513D-01-0.121D-01 0.156D+00-0.190D-02-0.401D+00 Coeff-Com: -0.720D-01 0.137D+01 Coeff: -0.398D-05 0.609D-03 0.202D-03-0.272D-02-0.512D-02 0.211D-01 Coeff: -0.427D-03-0.513D-01-0.121D-01 0.156D+00-0.190D-02-0.401D+00 Coeff: -0.720D-01 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.50D-06 DE= 7.64D-10 OVMax= 2.24D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.97D-09 CP: 9.98D-01 1.01D+00 9.43D-01 1.15D+00 2.37D+00 CP: 2.70D+00 3.00D+00 3.00D+00 2.82D+00 3.00D+00 CP: 2.49D+00 2.51D+00 2.50D+00 1.38D+00 E= -4347.28344090977 Delta-E= -0.000000055748 Rises=F Damp=F DIIS: error= 8.98D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28344090977 IErMin=15 ErrMin= 8.98D-09 ErrMax= 8.98D-09 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-05 0.729D-03 0.406D-03-0.250D-02-0.578D-02 0.143D-01 Coeff-Com: 0.947D-02-0.330D-01-0.250D-01 0.451D-01 0.987D-01-0.992D-01 Coeff-Com: -0.336D+00 0.252D+00 0.108D+01 Coeff: -0.831D-05 0.729D-03 0.406D-03-0.250D-02-0.578D-02 0.143D-01 Coeff: 0.947D-02-0.330D-01-0.250D-01 0.451D-01 0.987D-01-0.992D-01 Coeff: -0.336D+00 0.252D+00 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=5.69D-07 DE=-5.57D-08 OVMax= 9.91D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28344091 A.U. after 15 cycles Convg = 0.8700D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635014906747D+03 PE=-4.110532905979D+04 EE= 1.928471762785D+04 Leave Link 502 at Tue Jul 29 13:27:46 2008, MaxMem= 1009254400 cpu: 8991.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95186. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 13:29:56 2008, MaxMem= 1009254400 cpu: 232.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 13:30:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 13:50:33 2008, MaxMem= 1009254400 cpu: 2418.1 (Enter /share/apps//g03/l716.exe) Dipole =-5.34328137D-12-8.52651283D-14-3.87025416D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.003254418 2 47 -0.002449940 -0.006402458 -0.000861101 3 47 -0.002449940 0.006402458 -0.000861101 4 47 0.002449940 -0.006402458 -0.000861101 5 47 0.002449940 0.006402458 -0.000861101 6 47 0.000237681 0.000040444 -0.001961901 7 47 -0.000806559 0.000000000 0.001306519 8 47 0.000237681 -0.000040444 -0.001961901 9 47 0.000000000 -0.001625841 0.001098503 10 47 0.000000000 0.000000000 0.005774712 11 47 0.000000000 0.001625841 0.001098503 12 47 -0.000237681 0.000040444 -0.001961901 13 47 0.000806559 0.000000000 0.001306519 14 47 -0.000237681 -0.000040444 -0.001961901 15 47 0.001930006 -0.000485006 -0.000728986 16 47 0.003682959 -0.003076220 -0.001477211 17 47 -0.003682959 -0.003076220 -0.001477211 18 47 -0.001930006 -0.000485006 -0.000728986 19 47 0.002277816 0.001118127 -0.000445088 20 47 0.005186715 0.000705703 0.002014494 21 47 -0.005186715 0.000705703 0.002014494 22 47 -0.002277816 0.001118127 -0.000445088 23 47 0.002277816 -0.001118127 -0.000445088 24 47 0.005186715 -0.000705703 0.002014494 25 47 -0.005186715 -0.000705703 0.002014494 26 47 -0.002277816 -0.001118127 -0.000445088 27 47 0.001930006 0.000485006 -0.000728986 28 47 0.003682959 0.003076220 -0.001477211 29 47 -0.003682959 0.003076220 -0.001477211 30 47 -0.001930006 0.000485006 -0.000728986 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402458 RMS 0.002436088 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.003254( 61) 2 Ag -0.002450( 2) -0.006402( 32) -0.000861( 62) 3 Ag -0.002450( 3) 0.006402( 33) -0.000861( 63) 4 Ag 0.002450( 4) -0.006402( 34) -0.000861( 64) 5 Ag 0.002450( 5) 0.006402( 35) -0.000861( 65) 6 Ag 0.000238( 6) 0.000040( 36) -0.001962( 66) 7 Ag -0.000807( 7) 0.000000( 37) 0.001307( 67) 8 Ag 0.000238( 8) -0.000040( 38) -0.001962( 68) 9 Ag 0.000000( 9) -0.001626( 39) 0.001099( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005775( 70) 11 Ag 0.000000( 11) 0.001626( 41) 0.001099( 71) 12 Ag -0.000238( 12) 0.000040( 42) -0.001962( 72) 13 Ag 0.000807( 13) 0.000000( 43) 0.001307( 73) 14 Ag -0.000238( 14) -0.000040( 44) -0.001962( 74) 15 Ag 0.001930( 15) -0.000485( 45) -0.000729( 75) 16 Ag 0.003683( 16) -0.003076( 46) -0.001477( 76) 17 Ag -0.003683( 17) -0.003076( 47) -0.001477( 77) 18 Ag -0.001930( 18) -0.000485( 48) -0.000729( 78) 19 Ag 0.002278( 19) 0.001118( 49) -0.000445( 79) 20 Ag 0.005187( 20) 0.000706( 50) 0.002014( 80) 21 Ag -0.005187( 21) 0.000706( 51) 0.002014( 81) 22 Ag -0.002278( 22) 0.001118( 52) -0.000445( 82) 23 Ag 0.002278( 23) -0.001118( 53) -0.000445( 83) 24 Ag 0.005187( 24) -0.000706( 54) 0.002014( 84) 25 Ag -0.005187( 25) -0.000706( 55) 0.002014( 85) 26 Ag -0.002278( 26) -0.001118( 56) -0.000445( 86) 27 Ag 0.001930( 27) 0.000485( 57) -0.000729( 87) 28 Ag 0.003683( 28) 0.003076( 58) -0.001477( 88) 29 Ag -0.003683( 29) 0.003076( 59) -0.001477( 89) 30 Ag -0.001930( 30) 0.000485( 60) -0.000729( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006402458 RMS 0.002436088 Leave Link 716 at Tue Jul 29 13:50:45 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 26 30 31 32 33 35 34 Trust test=-3.00D+00 RLast= 5.08D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.72458 x 1.29546 0.89099 b -1.18100 -0.71597 1.85896 y -2.30262 -1.57720 0.28628 3.99151 d 0.33336 0.21781 -1.58286 0.71851 2.01808 c 1.24655 0.81453 -0.09704 -2.24180 -0.36387 c c 1.32583 Eigenvalues --- 0.00570 0.07286 0.23105 0.70478 3.97984 Eigenvalues --- 7.81573 RFO step: Lambda=-2.58343418D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90277 -0.00736 0.00000 0.00102 0.00102 2.90379 x 4.34876 -0.00344 0.00000 -0.02535 -0.02535 4.32341 b 5.88434 0.00375 0.00000 -0.00124 -0.00124 5.88310 y 8.51822 0.00274 0.00000 -0.02818 -0.02818 8.49004 d 8.77088 -0.00259 0.00000 0.00551 0.00551 8.77640 c 12.63567 -0.00255 0.00000 -0.03210 -0.03210 12.60357 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.032100 0.001800 NO RMS Displacement 0.020412 0.001200 NO Predicted change in Energy=-1.563538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 13:51:13 2008, MaxMem= 1009254400 cpu: 31.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.536621 -1.536621 2.287853 3 3 Ag 0 -1.536621 1.536621 2.287853 4 4 Ag 0 1.536621 -1.536621 2.287853 5 5 Ag 0 1.536621 1.536621 2.287853 6 6 Ag 0 -3.113202 -3.113202 4.492734 7 7 Ag 0 -3.113202 0.000000 4.492734 8 8 Ag 0 -3.113202 3.113202 4.492734 9 9 Ag 0 0.000000 -3.113202 4.492734 10 10 Ag 0 0.000000 0.000000 4.492734 11 11 Ag 0 0.000000 3.113202 4.492734 12 12 Ag 0 3.113202 -3.113202 4.492734 13 13 Ag 0 3.113202 0.000000 4.492734 14 14 Ag 0 3.113202 3.113202 4.492734 15 15 Ag 0 -4.644269 -4.644269 6.669524 16 16 Ag 0 -1.536621 -4.644269 6.669524 17 17 Ag 0 1.536621 -4.644269 6.669524 18 18 Ag 0 4.644269 -4.644269 6.669524 19 19 Ag 0 -4.644269 -1.536621 6.669524 20 20 Ag 0 -1.536621 -1.536621 6.669524 21 21 Ag 0 1.536621 -1.536621 6.669524 22 22 Ag 0 4.644269 -1.536621 6.669524 23 23 Ag 0 -4.644269 1.536621 6.669524 24 24 Ag 0 -1.536621 1.536621 6.669524 25 25 Ag 0 1.536621 1.536621 6.669524 26 26 Ag 0 4.644269 1.536621 6.669524 27 27 Ag 0 -4.644269 4.644269 6.669524 28 28 Ag 0 -1.536621 4.644269 6.669524 29 29 Ag 0 1.536621 4.644269 6.669524 30 30 Ag 0 4.644269 4.644269 6.669524 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.536621 -1.536621 2.287853 3 47 10471001 -1.536621 1.536621 2.287853 4 47 10471001 1.536621 -1.536621 2.287853 5 47 10471001 1.536621 1.536621 2.287853 6 47 10471001 -3.113202 -3.113202 4.492734 7 47 10471001 -3.113202 0.000000 4.492734 8 47 10471001 -3.113202 3.113202 4.492734 9 47 10471001 0.000000 -3.113202 4.492734 10 47 10471001 0.000000 0.000000 4.492734 11 47 10471001 0.000000 3.113202 4.492734 12 47 10471001 3.113202 -3.113202 4.492734 13 47 10471001 3.113202 0.000000 4.492734 14 47 10471001 3.113202 3.113202 4.492734 15 47 10471001 -4.644269 -4.644269 6.669524 16 47 10471001 -1.536621 -4.644269 6.669524 17 47 10471001 1.536621 -4.644269 6.669524 18 47 10471001 4.644269 -4.644269 6.669524 19 47 10471001 -4.644269 -1.536621 6.669524 20 47 10471001 -1.536621 -1.536621 6.669524 21 47 10471001 1.536621 -1.536621 6.669524 22 47 10471001 4.644269 -1.536621 6.669524 23 47 10471001 -4.644269 1.536621 6.669524 24 47 10471001 -1.536621 1.536621 6.669524 25 47 10471001 1.536621 1.536621 6.669524 26 47 10471001 4.644269 1.536621 6.669524 27 47 10471001 -4.644269 4.644269 6.669524 28 47 10471001 -1.536621 4.644269 6.669524 29 47 10471001 1.536621 4.644269 6.669524 30 47 10471001 4.644269 4.644269 6.669524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.155420 0.000000 3 Ag 3.155420 3.073241 0.000000 4 Ag 3.155420 3.073241 4.346219 0.000000 5 Ag 3.155420 4.346219 3.073241 3.073241 0.000000 6 Ag 6.290367 3.135717 5.382190 5.382190 6.935648 7 Ag 5.465957 3.115817 3.115817 5.370620 5.370620 8 Ag 6.290367 5.382190 3.135717 6.935648 5.382190 9 Ag 5.465957 3.115817 5.370620 3.115817 5.370620 10 Ag 4.492734 3.095789 3.095789 3.095789 3.095789 11 Ag 5.465957 5.370620 3.115817 5.370620 3.115817 12 Ag 6.290367 5.382190 6.935648 3.135717 5.382190 13 Ag 5.465957 5.370620 5.370620 3.115817 3.115817 14 Ag 6.290367 6.935648 5.382190 5.382190 3.135717 15 Ag 9.360609 6.205964 8.189011 8.189011 9.777823 16 Ag 8.271214 5.371826 7.576439 6.188807 8.176016 17 Ag 8.271214 6.188807 8.176016 5.371826 7.576439 18 Ag 9.360609 8.189011 9.777823 6.205964 8.189011 19 Ag 8.271214 5.371826 6.188807 7.576439 8.176016 20 Ag 7.014624 4.381671 5.351995 5.351995 6.171601 21 Ag 7.014624 5.351995 6.171601 4.381671 5.351995 22 Ag 8.271214 7.576439 8.176016 5.371826 6.188807 23 Ag 8.271214 6.188807 5.371826 8.176016 7.576439 24 Ag 7.014624 5.351995 4.381671 6.171601 5.351995 25 Ag 7.014624 6.171601 5.351995 5.351995 4.381671 26 Ag 8.271214 8.176016 7.576439 6.188807 5.371826 27 Ag 9.360609 8.189011 6.205964 9.777823 8.189011 28 Ag 8.271214 7.576439 5.371826 8.176016 6.188807 29 Ag 8.271214 8.176016 6.188807 7.576439 5.371826 30 Ag 9.360609 9.777823 8.189011 8.189011 6.205964 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.113202 0.000000 8 Ag 6.226405 3.113202 0.000000 9 Ag 3.113202 4.402733 6.961332 0.000000 10 Ag 4.402733 3.113202 4.402733 3.113202 0.000000 11 Ag 6.961332 4.402733 3.113202 6.226405 3.113202 12 Ag 6.226405 6.961332 8.805466 3.113202 4.402733 13 Ag 6.961332 6.226405 6.961332 4.402733 3.113202 14 Ag 8.805466 6.961332 6.226405 6.961332 4.402733 15 Ag 3.070300 5.352738 8.201276 5.352738 6.919312 16 Ag 3.093249 5.365935 8.209895 3.073073 5.354330 17 Ag 5.357558 6.923041 9.302560 3.073073 5.354330 18 Ag 8.201276 9.299785 11.184593 5.352738 6.919312 19 Ag 3.093249 3.073073 5.357558 5.365935 5.354330 20 Ag 3.116029 3.096002 5.370743 3.096002 3.075845 21 Ag 5.370743 5.359148 6.926768 3.096002 3.075845 22 Ag 8.209895 8.202315 9.302560 5.365935 5.354330 23 Ag 5.357558 3.073073 3.093249 6.923041 5.354330 24 Ag 5.370743 3.096002 3.116029 5.359148 3.075845 25 Ag 6.926768 5.359148 5.370743 5.359148 3.075845 26 Ag 9.302560 8.202315 8.209895 6.923041 5.354330 27 Ag 8.201276 5.352738 3.070300 9.299785 6.919312 28 Ag 8.209895 5.365935 3.093249 8.202315 5.354330 29 Ag 9.302560 6.923041 5.357558 8.202315 5.354330 30 Ag 11.184593 9.299785 8.201276 9.299785 6.919312 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.961332 0.000000 13 Ag 4.402733 3.113202 0.000000 14 Ag 3.113202 6.226405 3.113202 0.000000 15 Ag 9.299785 8.201276 9.299785 11.184593 0.000000 16 Ag 8.202315 5.357558 6.923041 9.302560 3.107648 17 Ag 8.202315 3.093249 5.365935 8.209895 6.180889 18 Ag 9.299785 3.070300 5.352738 8.201276 9.288537 19 Ag 6.923041 8.209895 8.202315 9.302560 3.107648 20 Ag 5.359148 5.370743 5.359148 6.926768 4.394878 21 Ag 5.359148 3.116029 3.096002 5.370743 6.918155 22 Ag 6.923041 3.093249 3.073073 5.357558 9.794611 23 Ag 5.365935 9.302560 8.202315 8.209895 6.180889 24 Ag 3.096002 6.926768 5.359148 5.370743 6.918155 25 Ag 3.096002 5.370743 3.096002 3.116029 8.741097 26 Ag 5.365935 5.357558 3.073073 3.093249 11.157074 27 Ag 5.352738 11.184593 9.299785 8.201276 9.288537 28 Ag 3.073073 9.302560 6.923041 5.357558 9.794611 29 Ag 3.073073 8.209895 5.365935 3.093249 11.157074 30 Ag 5.352738 8.201276 5.352738 3.070300 13.135975 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.073241 0.000000 18 Ag 6.180889 3.107648 0.000000 19 Ag 4.394878 6.918155 9.794611 0.000000 20 Ag 3.107648 4.370616 6.918155 3.107648 0.000000 21 Ag 4.370616 3.107648 4.394878 6.180889 3.073241 22 Ag 6.918155 4.394878 3.107648 9.288537 6.180889 23 Ag 6.918155 8.741097 11.157074 3.073241 4.370616 24 Ag 6.180889 6.902768 8.741097 4.370616 3.073241 25 Ag 6.902768 6.180889 6.918155 6.902768 4.346219 26 Ag 8.741097 6.918155 6.180889 9.783748 6.902768 27 Ag 9.794611 11.157074 13.135975 6.180889 6.918155 28 Ag 9.288537 9.783748 11.157074 6.918155 6.180889 29 Ag 9.783748 9.288537 9.794611 8.741097 6.902768 30 Ag 11.157074 9.794611 9.288537 11.157074 8.741097 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107648 0.000000 23 Ag 6.902768 9.783748 0.000000 24 Ag 4.346219 6.902768 3.107648 0.000000 25 Ag 3.073241 4.370616 6.180889 3.073241 0.000000 26 Ag 4.370616 3.073241 9.288537 6.180889 3.107648 27 Ag 8.741097 11.157074 3.107648 4.394878 6.918155 28 Ag 6.902768 8.741097 4.394878 3.107648 4.370616 29 Ag 6.180889 6.918155 6.918155 4.370616 3.107648 30 Ag 6.918155 6.180889 9.794611 6.918155 4.394878 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.794611 0.000000 28 Ag 6.918155 3.107648 0.000000 29 Ag 4.394878 6.180889 3.073241 0.000000 30 Ag 3.107648 9.288537 6.180889 3.107648 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.209946 2 47 10471001 1.536621 1.536621 2.922094 3 47 10471001 -1.536621 1.536621 2.922094 4 47 10471001 1.536621 -1.536621 2.922094 5 47 10471001 -1.536621 -1.536621 2.922094 6 47 10471001 3.113202 3.113202 0.717213 7 47 10471001 0.000000 3.113202 0.717213 8 47 10471001 -3.113202 3.113202 0.717213 9 47 10471001 3.113202 0.000000 0.717213 10 47 10471001 0.000000 0.000000 0.717213 11 47 10471001 -3.113202 0.000000 0.717213 12 47 10471001 3.113202 -3.113202 0.717213 13 47 10471001 0.000000 -3.113202 0.717213 14 47 10471001 -3.113202 -3.113202 0.717213 15 47 10471001 4.644269 4.644269 -1.459577 16 47 10471001 4.644269 1.536621 -1.459577 17 47 10471001 4.644269 -1.536621 -1.459577 18 47 10471001 4.644269 -4.644269 -1.459577 19 47 10471001 1.536621 4.644269 -1.459577 20 47 10471001 1.536621 1.536621 -1.459577 21 47 10471001 1.536621 -1.536621 -1.459577 22 47 10471001 1.536621 -4.644269 -1.459577 23 47 10471001 -1.536621 4.644269 -1.459577 24 47 10471001 -1.536621 1.536621 -1.459577 25 47 10471001 -1.536621 -1.536621 -1.459577 26 47 10471001 -1.536621 -4.644269 -1.459577 27 47 10471001 -4.644269 4.644269 -1.459577 28 47 10471001 -4.644269 1.536621 -1.459577 29 47 10471001 -4.644269 -1.536621 -1.459577 30 47 10471001 -4.644269 -4.644269 -1.459577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131662 0.0131662 0.0091248 Leave Link 202 at Tue Jul 29 13:51:25 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15838.6714145988 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 13:51:36 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95192. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 13:53:01 2008, MaxMem= 1009254400 cpu: 147.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 13:53:13 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (E) (E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29646.6181088129 Leave Link 401 at Tue Jul 29 13:54:15 2008, MaxMem= 1009254400 cpu: 102.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28348885661 DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28348885661 IErMin= 1 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.14D-02 OVMax= 8.63D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.99D-05 CP: 1.00D+00 E= -4347.28349598427 Delta-E= -0.000007127663 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28349598427 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.100D+01 Coeff: -0.450D-02 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.28D-03 DE=-7.13D-06 OVMax= 5.54D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 9.99D-01 E= -4347.28349643574 Delta-E= -0.000000451473 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28349643574 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.466D+00 0.553D+00 Coeff: -0.186D-01 0.466D+00 0.553D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=4.62D-04 DE=-4.51D-07 OVMax= 2.11D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 1.01D+00 8.98D-01 E= -4347.28349680943 Delta-E= -0.000000373693 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28349680943 IErMin= 4 ErrMin= 7.67D-06 ErrMax= 7.67D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.122D+00 0.873D-01 0.103D+01 Coeff: 0.303D-03-0.122D+00 0.873D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.61D-04 DE=-3.74D-07 OVMax= 2.93D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.01D+00 1.03D+00 1.11D+00 E= -4347.28349691412 Delta-E= -0.000000104690 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28349691412 IErMin= 5 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.101D+00-0.859D-01 0.248D+00 0.937D+00 Coeff: 0.278D-02-0.101D+00-0.859D-01 0.248D+00 0.937D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.07D-04 DE=-1.05D-07 OVMax= 1.91D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 1.00D+00 1.04D+00 1.28D+00 1.53D+00 E= -4347.28349695905 Delta-E= -0.000000044925 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28349695905 IErMin= 6 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 9.53D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.785D-01 0.154D-01-0.338D+00-0.474D+00 0.172D+01 Coeff: -0.108D-02 0.785D-01 0.154D-01-0.338D+00-0.474D+00 0.172D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.56D-04 DE=-4.49D-08 OVMax= 2.58D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 1.00D+00 1.01D+00 1.37D+00 2.26D+00 CP: 2.26D+00 E= -4347.28349699505 Delta-E= -0.000000036001 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28349699505 IErMin= 7 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 9.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-03 0.348D-01 0.280D-01-0.910D-01-0.322D+00 0.162D+00 Coeff-Com: 0.119D+01 Coeff: -0.765D-03 0.348D-01 0.280D-01-0.910D-01-0.322D+00 0.162D+00 Coeff: 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=1.12D-04 DE=-3.60D-08 OVMax= 1.65D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.00D+00 9.96D-01 1.40D+00 2.61D+00 CP: 3.00D+00 1.80D+00 E= -4347.28349701043 Delta-E= -0.000000015381 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28349701043 IErMin= 8 ErrMin= 6.18D-07 ErrMax= 6.18D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-03-0.431D-01-0.110D-01 0.191D+00 0.239D+00-0.879D+00 Coeff-Com: 0.138D-01 0.149D+01 Coeff: 0.594D-03-0.431D-01-0.110D-01 0.191D+00 0.239D+00-0.879D+00 Coeff: 0.138D-01 0.149D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=9.56D-05 DE=-1.54D-08 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 1.00D+00 9.85D-01 1.45D+00 2.85D+00 CP: 3.00D+00 2.74D+00 2.61D+00 E= -4347.28349702214 Delta-E= -0.000000011711 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28349702214 IErMin= 9 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.124D-01-0.781D-02 0.406D-01 0.923D-01-0.121D+00 Coeff-Com: -0.233D+00 0.119D+00 0.112D+01 Coeff: 0.240D-03-0.124D-01-0.781D-02 0.406D-01 0.923D-01-0.121D+00 Coeff: -0.233D+00 0.119D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=3.97D-05 DE=-1.17D-08 OVMax= 5.21D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.00D+00 9.83D-01 1.46D+00 2.91D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.26D+00 E= -4347.28349702534 Delta-E= -0.000000003194 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28349702534 IErMin=10 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.112D-01 0.542D-03-0.578D-01-0.437D-01 0.268D+00 Coeff-Com: -0.976D-01-0.527D+00 0.449D+00 0.997D+00 Coeff: -0.118D-03 0.112D-01 0.542D-03-0.578D-01-0.437D-01 0.268D+00 Coeff: -0.976D-01-0.527D+00 0.449D+00 0.997D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.98D-05 DE=-3.19D-09 OVMax= 3.32D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 7.41D-08 CP: 1.00D+00 1.00D+00 9.79D-01 1.47D+00 2.96D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.44D+00 2.14D+00 E= -4347.28349703532 Delta-E= -0.000000009986 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28349703532 IErMin=11 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 4.30D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.728D-02 0.337D-02-0.298D-01-0.437D-01 0.108D+00 Coeff-Com: 0.752D-01-0.192D+00-0.272D+00 0.255D+00 0.109D+01 Coeff: -0.117D-03 0.728D-02 0.337D-02-0.298D-01-0.437D-01 0.108D+00 Coeff: 0.752D-01-0.192D+00-0.272D+00 0.255D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=1.25D-05 DE=-9.99D-09 OVMax= 1.59D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.00D+00 9.79D-01 1.48D+00 2.97D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.47D+00 2.80D+00 CP: 1.35D+00 E= -4347.28349703573 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28349703573 IErMin=12 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 4.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-05-0.109D-02 0.669D-03 0.836D-02 0.195D-02-0.504D-01 Coeff-Com: 0.461D-01 0.111D+00-0.204D+00-0.274D+00 0.293D+00 0.107D+01 Coeff: -0.698D-05-0.109D-02 0.669D-03 0.836D-02 0.195D-02-0.504D-01 Coeff: 0.461D-01 0.111D+00-0.204D+00-0.274D+00 0.293D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=5.67D-06 DE=-4.11D-10 OVMax= 8.22D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.00D+00 9.77D-01 1.48D+00 2.98D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.49D+00 3.00D+00 CP: 1.63D+00 1.60D+00 E= -4347.28349704052 Delta-E= -0.000000004784 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28349704052 IErMin=13 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-04-0.209D-02-0.942D-03 0.844D-02 0.120D-01-0.297D-01 Coeff-Com: -0.210D-01 0.535D-01 0.762D-01-0.874D-01-0.322D+00 0.439D-01 Coeff-Com: 0.127D+01 Coeff: 0.346D-04-0.209D-02-0.942D-03 0.844D-02 0.120D-01-0.297D-01 Coeff: -0.210D-01 0.535D-01 0.762D-01-0.874D-01-0.322D+00 0.439D-01 Coeff: 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.30D-06 DE=-4.78D-09 OVMax= 4.31D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 9.98D-09 CP: 1.00D+00 1.00D+00 9.77D-01 1.48D+00 2.99D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.49D+00 3.00D+00 CP: 1.77D+00 2.10D+00 1.81D+00 E= -4347.28349704259 Delta-E= -0.000000002066 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28349704259 IErMin=14 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-05 0.732D-03-0.292D-04-0.399D-02-0.321D-02 0.211D-01 Coeff-Com: -0.920D-02-0.442D-01 0.564D-01 0.904D-01-0.559D-01-0.295D+00 Coeff-Com: -0.102D+00 0.135D+01 Coeff: -0.470D-05 0.732D-03-0.292D-04-0.399D-02-0.321D-02 0.211D-01 Coeff: -0.920D-02-0.442D-01 0.564D-01 0.904D-01-0.559D-01-0.295D+00 Coeff: -0.102D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.35D-06 DE=-2.07D-09 OVMax= 1.73D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 7.56D-09 CP: 1.00D+00 1.00D+00 9.77D-01 1.48D+00 2.99D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.48D+00 3.00D+00 CP: 1.80D+00 2.36D+00 2.07D+00 1.10D+00 E= -4347.28349704585 Delta-E= -0.000000003263 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28349704585 IErMin=15 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 7.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.793D-03 0.216D-03-0.346D-02-0.430D-02 0.154D-01 Coeff-Com: 0.924D-04-0.266D-01 0.245D-02 0.463D-01 0.420D-01-0.782D-01 Coeff-Com: -0.286D+00 0.285D+00 0.101D+01 Coeff: -0.114D-04 0.793D-03 0.216D-03-0.346D-02-0.430D-02 0.154D-01 Coeff: 0.924D-04-0.266D-01 0.245D-02 0.463D-01 0.420D-01-0.782D-01 Coeff: -0.286D+00 0.285D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=3.40D-07 DE=-3.26D-09 OVMax= 6.25D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28349705 A.U. after 15 cycles Convg = 0.5338D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635014394135D+03 PE=-4.110603257977D+04 EE= 1.928506327399D+04 Leave Link 502 at Tue Jul 29 15:10:44 2008, MaxMem= 1009254400 cpu: 9106.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95192. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 15:13:05 2008, MaxMem= 1009254400 cpu: 253.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 15:13:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 15:33:38 2008, MaxMem= 1009254400 cpu: 2410.7 (Enter /share/apps//g03/l716.exe) Dipole = 5.51381163D-12 2.87059265D-12-3.90384064D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.002809025 2 47 -0.002441546 -0.006433916 -0.000840070 3 47 -0.002441546 0.006433916 -0.000840070 4 47 0.002441546 -0.006433916 -0.000840070 5 47 0.002441546 0.006433916 -0.000840070 6 47 0.000155034 -0.000023588 -0.001935119 7 47 -0.000900584 0.000000000 0.001339451 8 47 0.000155034 0.000023588 -0.001935119 9 47 0.000000000 -0.001694390 0.001112272 10 47 0.000000000 0.000000000 0.005766259 11 47 0.000000000 0.001694390 0.001112272 12 47 -0.000155034 -0.000023588 -0.001935119 13 47 0.000900584 0.000000000 0.001339451 14 47 -0.000155034 0.000023588 -0.001935119 15 47 0.002002788 -0.000412335 -0.000765965 16 47 0.003667734 -0.003033371 -0.001468942 17 47 -0.003667734 -0.003033371 -0.001468942 18 47 -0.002002788 -0.000412335 -0.000765965 19 47 0.002321299 0.001115352 -0.000442676 20 47 0.005164707 0.000694622 0.002083088 21 47 -0.005164707 0.000694622 0.002083088 22 47 -0.002321299 0.001115352 -0.000442676 23 47 0.002321299 -0.001115352 -0.000442676 24 47 0.005164707 -0.000694622 0.002083088 25 47 -0.005164707 -0.000694622 0.002083088 26 47 -0.002321299 -0.001115352 -0.000442676 27 47 0.002002788 0.000412335 -0.000765965 28 47 0.003667734 0.003033371 -0.001468942 29 47 -0.003667734 0.003033371 -0.001468942 30 47 -0.002002788 0.000412335 -0.000765965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006433916 RMS 0.002434719 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.002809( 61) 2 Ag -0.002442( 2) -0.006434( 32) -0.000840( 62) 3 Ag -0.002442( 3) 0.006434( 33) -0.000840( 63) 4 Ag 0.002442( 4) -0.006434( 34) -0.000840( 64) 5 Ag 0.002442( 5) 0.006434( 35) -0.000840( 65) 6 Ag 0.000155( 6) -0.000024( 36) -0.001935( 66) 7 Ag -0.000901( 7) 0.000000( 37) 0.001339( 67) 8 Ag 0.000155( 8) 0.000024( 38) -0.001935( 68) 9 Ag 0.000000( 9) -0.001694( 39) 0.001112( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005766( 70) 11 Ag 0.000000( 11) 0.001694( 41) 0.001112( 71) 12 Ag -0.000155( 12) -0.000024( 42) -0.001935( 72) 13 Ag 0.000901( 13) 0.000000( 43) 0.001339( 73) 14 Ag -0.000155( 14) 0.000024( 44) -0.001935( 74) 15 Ag 0.002003( 15) -0.000412( 45) -0.000766( 75) 16 Ag 0.003668( 16) -0.003033( 46) -0.001469( 76) 17 Ag -0.003668( 17) -0.003033( 47) -0.001469( 77) 18 Ag -0.002003( 18) -0.000412( 48) -0.000766( 78) 19 Ag 0.002321( 19) 0.001115( 49) -0.000443( 79) 20 Ag 0.005165( 20) 0.000695( 50) 0.002083( 80) 21 Ag -0.005165( 21) 0.000695( 51) 0.002083( 81) 22 Ag -0.002321( 22) 0.001115( 52) -0.000443( 82) 23 Ag 0.002321( 23) -0.001115( 53) -0.000443( 83) 24 Ag 0.005165( 24) -0.000695( 54) 0.002083( 84) 25 Ag -0.005165( 25) -0.000695( 55) 0.002083( 85) 26 Ag -0.002321( 26) -0.001115( 56) -0.000443( 86) 27 Ag 0.002003( 27) 0.000412( 57) -0.000766( 87) 28 Ag 0.003668( 28) 0.003033( 58) -0.001469( 88) 29 Ag -0.003668( 29) 0.003033( 59) -0.001469( 89) 30 Ag -0.002003( 30) 0.000412( 60) -0.000766( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006433916 RMS 0.002434719 Leave Link 716 at Tue Jul 29 15:33:51 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 30 31 32 33 35 34 36 Trust test= 9.12D-01 RLast= 8.15D-03 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.89577 x 0.99989 0.57454 b -1.23614 -0.39628 1.80753 y -2.32360 -1.36247 0.24564 3.95311 d 0.36851 -0.02780 -1.54240 0.75140 1.98669 c 1.40495 0.76279 -0.20300 -2.31069 -0.28713 c c 1.41608 Eigenvalues --- 0.00588 0.05841 0.21929 0.71143 3.88631 Eigenvalues --- 7.75241 RFO step: Lambda=-2.23830432D-04. Quartic linear search produced a step of 0.85862. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90379 -0.00707 0.00163 -0.00009 0.00154 2.90533 x 4.32341 -0.00336 -0.00569 -0.02850 -0.03419 4.28923 b 5.88310 0.00466 0.00039 -0.00203 -0.00165 5.88145 y 8.49004 0.00293 0.00135 -0.02778 -0.02644 8.46360 d 8.77640 -0.00351 -0.00070 0.00375 0.00305 8.77945 c 12.60357 -0.00238 0.00338 -0.02997 -0.02658 12.57699 Item Value Threshold Converged? Maximum Force 0.007068 0.000450 NO RMS Force 0.004274 0.000300 NO Maximum Displacement 0.034185 0.001800 NO RMS Displacement 0.020771 0.001200 NO Predicted change in Energy=-5.863590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 15:34:15 2008, MaxMem= 1009254400 cpu: 21.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.537436 -1.537436 2.269763 3 3 Ag 0 -1.537436 1.537436 2.269763 4 4 Ag 0 1.537436 -1.537436 2.269763 5 5 Ag 0 1.537436 1.537436 2.269763 6 6 Ag 0 -3.112331 -3.112331 4.478744 7 7 Ag 0 -3.112331 0.000000 4.478744 8 8 Ag 0 -3.112331 3.112331 4.478744 9 9 Ag 0 0.000000 -3.112331 4.478744 10 10 Ag 0 0.000000 0.000000 4.478744 11 11 Ag 0 0.000000 3.112331 4.478744 12 12 Ag 0 3.112331 -3.112331 4.478744 13 13 Ag 0 3.112331 0.000000 4.478744 14 14 Ag 0 3.112331 3.112331 4.478744 15 15 Ag 0 -4.645883 -4.645883 6.655457 16 16 Ag 0 -1.537436 -4.645883 6.655457 17 17 Ag 0 1.537436 -4.645883 6.655457 18 18 Ag 0 4.645883 -4.645883 6.655457 19 19 Ag 0 -4.645883 -1.537436 6.655457 20 20 Ag 0 -1.537436 -1.537436 6.655457 21 21 Ag 0 1.537436 -1.537436 6.655457 22 22 Ag 0 4.645883 -1.537436 6.655457 23 23 Ag 0 -4.645883 1.537436 6.655457 24 24 Ag 0 -1.537436 1.537436 6.655457 25 25 Ag 0 1.537436 1.537436 6.655457 26 26 Ag 0 4.645883 1.537436 6.655457 27 27 Ag 0 -4.645883 4.645883 6.655457 28 28 Ag 0 -1.537436 4.645883 6.655457 29 29 Ag 0 1.537436 4.645883 6.655457 30 30 Ag 0 4.645883 4.645883 6.655457 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.537436 -1.537436 2.269763 3 47 10471001 -1.537436 1.537436 2.269763 4 47 10471001 1.537436 -1.537436 2.269763 5 47 10471001 1.537436 1.537436 2.269763 6 47 10471001 -3.112331 -3.112331 4.478744 7 47 10471001 -3.112331 0.000000 4.478744 8 47 10471001 -3.112331 3.112331 4.478744 9 47 10471001 0.000000 -3.112331 4.478744 10 47 10471001 0.000000 0.000000 4.478744 11 47 10471001 0.000000 3.112331 4.478744 12 47 10471001 3.112331 -3.112331 4.478744 13 47 10471001 3.112331 0.000000 4.478744 14 47 10471001 3.112331 3.112331 4.478744 15 47 10471001 -4.645883 -4.645883 6.655457 16 47 10471001 -1.537436 -4.645883 6.655457 17 47 10471001 1.537436 -4.645883 6.655457 18 47 10471001 4.645883 -4.645883 6.655457 19 47 10471001 -4.645883 -1.537436 6.655457 20 47 10471001 -1.537436 -1.537436 6.655457 21 47 10471001 1.537436 -1.537436 6.655457 22 47 10471001 4.645883 -1.537436 6.655457 23 47 10471001 -4.645883 1.537436 6.655457 24 47 10471001 -1.537436 1.537436 6.655457 25 47 10471001 1.537436 1.537436 6.655457 26 47 10471001 4.645883 1.537436 6.655457 27 47 10471001 -4.645883 4.645883 6.655457 28 47 10471001 -1.537436 4.645883 6.655457 29 47 10471001 1.537436 4.645883 6.655457 30 47 10471001 4.645883 4.645883 6.655457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.143126 0.000000 3 Ag 3.143126 3.074872 0.000000 4 Ag 3.143126 3.074872 4.348525 0.000000 5 Ag 3.143126 4.348525 3.074872 3.074872 0.000000 6 Ag 6.279518 3.136907 5.383328 5.383328 6.936876 7 Ag 5.453966 3.118269 3.118269 5.372489 5.372489 8 Ag 6.279518 5.383328 3.136907 6.936876 5.383328 9 Ag 5.453966 3.118269 5.372489 3.118269 5.372489 10 Ag 4.478744 3.099519 3.099519 3.099519 3.099519 11 Ag 5.453966 5.372489 3.118269 5.372489 3.118269 12 Ag 6.279518 5.383328 6.936876 3.136907 5.383328 13 Ag 5.453966 5.372489 5.372489 3.118269 3.118269 14 Ag 6.279518 6.936876 5.383328 5.383328 3.136907 15 Ag 9.352196 6.209606 8.193302 8.193302 9.782698 16 Ag 8.260935 5.375571 7.580749 6.192867 8.180623 17 Ag 8.260935 6.192867 8.180623 5.375571 7.580749 18 Ag 9.352196 8.193302 9.782698 6.209606 8.193302 19 Ag 8.260935 5.375571 6.192867 7.580749 8.180623 20 Ag 7.001609 4.385694 5.356226 5.356226 6.176082 21 Ag 7.001609 5.356226 6.176082 4.385694 5.356226 22 Ag 8.260935 7.580749 8.180623 5.375571 6.192867 23 Ag 8.260935 6.192867 5.375571 8.180623 7.580749 24 Ag 7.001609 5.356226 4.385694 6.176082 5.356226 25 Ag 7.001609 6.176082 5.356226 5.356226 4.385694 26 Ag 8.260935 8.180623 7.580749 6.192867 5.375571 27 Ag 9.352196 8.193302 6.209606 9.782698 8.193302 28 Ag 8.260935 7.580749 5.375571 8.180623 6.192867 29 Ag 8.260935 8.180623 6.192867 7.580749 5.375571 30 Ag 9.352196 9.782698 8.193302 8.193302 6.209606 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.112331 0.000000 8 Ag 6.224661 3.112331 0.000000 9 Ag 3.112331 4.401500 6.959383 0.000000 10 Ag 4.401500 3.112331 4.401500 3.112331 0.000000 11 Ag 6.959383 4.401500 3.112331 6.224661 3.112331 12 Ag 6.224661 6.959383 8.803000 3.112331 4.401500 13 Ag 6.959383 6.224661 6.959383 4.401500 3.112331 14 Ag 8.803000 6.959383 6.224661 6.959383 4.401500 15 Ag 3.072726 5.354820 8.202423 5.354820 6.921455 16 Ag 3.093567 5.366806 8.210253 3.074666 5.355933 17 Ag 5.358189 6.924062 9.303133 3.074666 5.355933 18 Ag 8.202423 9.301193 11.185608 5.354820 6.921455 19 Ag 3.093567 3.074666 5.358189 5.366806 5.355933 20 Ag 3.114268 3.095494 5.370168 3.095494 3.076605 21 Ag 5.370168 5.359302 6.926668 3.095494 3.076605 22 Ag 8.210253 8.203150 9.303133 5.366806 5.355933 23 Ag 5.358189 3.074666 3.093567 6.924062 5.355933 24 Ag 5.370168 3.095494 3.114268 5.359302 3.076605 25 Ag 6.926668 5.359302 5.370168 5.359302 3.076605 26 Ag 9.303133 8.203150 8.210253 6.924062 5.355933 27 Ag 8.202423 5.354820 3.072726 9.301193 6.921455 28 Ag 8.210253 5.366806 3.093567 8.203150 5.355933 29 Ag 9.303133 6.924062 5.358189 8.203150 5.355933 30 Ag 11.185608 9.301193 8.202423 9.301193 6.921455 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.959383 0.000000 13 Ag 4.401500 3.112331 0.000000 14 Ag 3.112331 6.224661 3.112331 0.000000 15 Ag 9.301193 8.202423 9.301193 11.185608 0.000000 16 Ag 8.203150 5.358189 6.924062 9.303133 3.108447 17 Ag 8.203150 3.093567 5.366806 8.210253 6.183319 18 Ag 9.301193 3.072726 5.354820 8.202423 9.291766 19 Ag 6.924062 8.210253 8.203150 9.303133 3.108447 20 Ag 5.359302 5.370168 5.359302 6.926668 4.396008 21 Ag 5.359302 3.114268 3.095494 5.370168 6.920685 22 Ag 6.924062 3.093567 3.074666 5.358189 9.797926 23 Ag 5.366806 9.303133 8.203150 8.210253 6.183319 24 Ag 3.095494 6.926668 5.359302 5.370168 6.920685 25 Ag 3.095494 5.370168 3.095494 3.114268 8.744534 26 Ag 5.366806 5.358189 3.074666 3.093567 11.161109 27 Ag 5.354820 11.185608 9.301193 8.202423 9.291766 28 Ag 3.074666 9.303133 6.924062 5.358189 9.797926 29 Ag 3.074666 8.210253 5.366806 3.093567 11.161109 30 Ag 5.354820 8.202423 5.354820 3.072726 13.140542 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.074872 0.000000 18 Ag 6.183319 3.108447 0.000000 19 Ag 4.396008 6.920685 9.797926 0.000000 20 Ag 3.108447 4.372331 6.920685 3.108447 0.000000 21 Ag 4.372331 3.108447 4.396008 6.183319 3.074872 22 Ag 6.920685 4.396008 3.108447 9.291766 6.183319 23 Ag 6.920685 8.744534 11.161109 3.074872 4.372331 24 Ag 6.183319 6.905669 8.744534 4.372331 3.074872 25 Ag 6.905669 6.183319 6.920685 6.905669 4.348525 26 Ag 8.744534 6.920685 6.183319 9.787326 6.905669 27 Ag 9.797926 11.161109 13.140542 6.183319 6.920685 28 Ag 9.291766 9.787326 11.161109 6.920685 6.183319 29 Ag 9.787326 9.291766 9.797926 8.744534 6.905669 30 Ag 11.161109 9.797926 9.291766 11.161109 8.744534 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108447 0.000000 23 Ag 6.905669 9.787326 0.000000 24 Ag 4.348525 6.905669 3.108447 0.000000 25 Ag 3.074872 4.372331 6.183319 3.074872 0.000000 26 Ag 4.372331 3.074872 9.291766 6.183319 3.108447 27 Ag 8.744534 11.161109 3.108447 4.396008 6.920685 28 Ag 6.905669 8.744534 4.396008 3.108447 4.372331 29 Ag 6.183319 6.920685 6.920685 4.372331 3.108447 30 Ag 6.920685 6.183319 9.797926 6.920685 4.396008 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.797926 0.000000 28 Ag 6.920685 3.108447 0.000000 29 Ag 4.396008 6.183319 3.074872 0.000000 30 Ag 3.108447 9.291766 6.183319 3.108447 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.195835 2 47 10471001 1.537436 1.537436 2.926073 3 47 10471001 -1.537436 1.537436 2.926073 4 47 10471001 1.537436 -1.537436 2.926073 5 47 10471001 -1.537436 -1.537436 2.926073 6 47 10471001 3.112331 3.112331 0.717091 7 47 10471001 0.000000 3.112331 0.717091 8 47 10471001 -3.112331 3.112331 0.717091 9 47 10471001 3.112331 0.000000 0.717091 10 47 10471001 0.000000 0.000000 0.717091 11 47 10471001 -3.112331 0.000000 0.717091 12 47 10471001 3.112331 -3.112331 0.717091 13 47 10471001 0.000000 -3.112331 0.717091 14 47 10471001 -3.112331 -3.112331 0.717091 15 47 10471001 4.645883 4.645883 -1.459622 16 47 10471001 4.645883 1.537436 -1.459622 17 47 10471001 4.645883 -1.537436 -1.459622 18 47 10471001 4.645883 -4.645883 -1.459622 19 47 10471001 1.537436 4.645883 -1.459622 20 47 10471001 1.537436 1.537436 -1.459622 21 47 10471001 1.537436 -1.537436 -1.459622 22 47 10471001 1.537436 -4.645883 -1.459622 23 47 10471001 -1.537436 4.645883 -1.459622 24 47 10471001 -1.537436 1.537436 -1.459622 25 47 10471001 -1.537436 -1.537436 -1.459622 26 47 10471001 -1.537436 -4.645883 -1.459622 27 47 10471001 -4.645883 4.645883 -1.459622 28 47 10471001 -4.645883 1.537436 -1.459622 29 47 10471001 -4.645883 -1.537436 -1.459622 30 47 10471001 -4.645883 -4.645883 -1.459622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131638 0.0131638 0.0091206 Leave Link 202 at Tue Jul 29 15:34:26 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15836.5413036945 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 15:34:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95216. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 15:36:03 2008, MaxMem= 1009254400 cpu: 145.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 15:36:14 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?F) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29649.7554972320 Leave Link 401 at Tue Jul 29 15:37:19 2008, MaxMem= 1009254400 cpu: 105.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28354338063 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28354338063 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.42D-02 OVMax= 7.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 8.41D-05 CP: 1.00D+00 E= -4347.28355356303 Delta-E= -0.000010182397 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28355356303 IErMin= 2 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.102D+01 Coeff: -0.197D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=7.89D-03 DE=-1.02D-05 OVMax= 9.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 9.99D-01 9.49D-01 E= -4347.28355424674 Delta-E= -0.000000683714 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28355424674 IErMin= 3 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.437D+00 0.582D+00 Coeff: -0.188D-01 0.437D+00 0.582D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=8.10D-04 DE=-6.84D-07 OVMax= 2.89D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.40D-06 CP: 9.99D-01 9.38D-01 9.64D-01 E= -4347.28355460346 Delta-E= -0.000000356715 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28355460346 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.130D+00 0.124D+00 0.101D+01 Coeff: 0.673D-03-0.130D+00 0.124D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.06D-03 DE=-3.57D-07 OVMax= 4.96D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 9.99D-01 9.26D-01 1.11D+00 1.10D+00 E= -4347.28355475825 Delta-E= -0.000000154792 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28355475825 IErMin= 5 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.110D+00-0.780D-01 0.328D+00 0.857D+00 Coeff: 0.319D-02-0.110D+00-0.780D-01 0.328D+00 0.857D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=1.87D-04 DE=-1.55D-07 OVMax= 2.98D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 9.99D-01 9.19D-01 1.12D+00 1.30D+00 1.53D+00 E= -4347.28355481539 Delta-E= -0.000000057145 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28355481539 IErMin= 6 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 5.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.124D+00-0.220D-01-0.499D+00-0.658D+00 0.206D+01 Coeff: -0.195D-02 0.124D+00-0.220D-01-0.499D+00-0.658D+00 0.206D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=4.46D-04 DE=-5.71D-08 OVMax= 5.06D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 6.18D-07 CP: 9.99D-01 9.19D-01 1.08D+00 1.47D+00 2.58D+00 CP: 2.45D+00 E= -4347.28355486419 Delta-E= -0.000000048796 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28355486419 IErMin= 7 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03 0.152D-01 0.194D-01-0.114D-01-0.211D+00-0.115D+00 Coeff-Com: 0.130D+01 Coeff: -0.556D-03 0.152D-01 0.194D-01-0.114D-01-0.211D+00-0.115D+00 Coeff: 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.22D-04 DE=-4.88D-08 OVMax= 2.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 9.99D-01 9.19D-01 1.08D+00 1.53D+00 2.97D+00 CP: 3.00D+00 1.77D+00 E= -4347.28355486978 Delta-E= -0.000000005592 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28355486978 IErMin= 8 ErrMin= 8.46D-07 ErrMax= 8.46D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-03-0.429D-01 0.111D-01 0.201D+00 0.174D+00-0.830D+00 Coeff-Com: 0.473D+00 0.101D+01 Coeff: 0.572D-03-0.429D-01 0.111D-01 0.201D+00 0.174D+00-0.830D+00 Coeff: 0.473D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=7.35D-05 DE=-5.59D-09 OVMax= 1.28D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 9.99D-01 9.19D-01 1.07D+00 1.57D+00 3.00D+00 CP: 3.00D+00 2.30D+00 1.67D+00 E= -4347.28355487550 Delta-E= -0.000000005715 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28355487550 IErMin= 9 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 7.49D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.263D-01-0.110D-02 0.108D+00 0.141D+00-0.382D+00 Coeff-Com: -0.999D-01 0.424D+00 0.835D+00 Coeff: 0.444D-03-0.263D-01-0.110D-02 0.108D+00 0.141D+00-0.382D+00 Coeff: -0.999D-01 0.424D+00 0.835D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=4.24D-05 DE=-5.72D-09 OVMax= 5.45D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 9.99D-01 9.19D-01 1.07D+00 1.59D+00 3.00D+00 CP: 3.00D+00 2.53D+00 2.18D+00 1.39D+00 E= -4347.28355486967 Delta-E= 0.000000005828 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28355487550 IErMin=10 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 7.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.187D-01-0.648D-02-0.882D-01-0.674D-01 0.366D+00 Coeff-Com: -0.232D+00-0.482D+00 0.439D-01 0.145D+01 Coeff: -0.247D-03 0.187D-01-0.648D-02-0.882D-01-0.674D-01 0.366D+00 Coeff: -0.232D+00-0.482D+00 0.439D-01 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=4.00D-05 DE= 5.83D-09 OVMax= 4.85D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 9.99D-08 CP: 9.99D-01 9.19D-01 1.06D+00 1.60D+00 3.00D+00 CP: 3.00D+00 2.71D+00 2.62D+00 1.76D+00 2.06D+00 E= -4347.28355486596 Delta-E= 0.000000003711 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28355487550 IErMin=11 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.677D-02 0.968D-03-0.275D-01-0.395D-01 0.941D-01 Coeff-Com: 0.483D-01-0.101D+00-0.248D+00-0.134D+00 0.140D+01 Coeff: -0.119D-03 0.677D-02 0.968D-03-0.275D-01-0.395D-01 0.941D-01 Coeff: 0.483D-01-0.101D+00-0.248D+00-0.134D+00 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.09D-05 DE= 3.71D-09 OVMax= 2.49D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 9.99D-01 9.19D-01 1.06D+00 1.61D+00 3.00D+00 CP: 3.00D+00 2.78D+00 2.87D+00 1.92D+00 2.81D+00 CP: 1.72D+00 E= -4347.28355486224 Delta-E= 0.000000003722 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28355487550 IErMin=12 ErrMin= 8.20D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 6.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04-0.542D-02 0.223D-02 0.270D-01 0.177D-01-0.115D+00 Coeff-Com: 0.925D-01 0.146D+00-0.452D-01-0.543D+00 0.275D+00 0.115D+01 Coeff: 0.647D-04-0.542D-02 0.223D-02 0.270D-01 0.177D-01-0.115D+00 Coeff: 0.925D-01 0.146D+00-0.452D-01-0.543D+00 0.275D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.71D-08 MaxDP=7.74D-06 DE= 3.72D-09 OVMax= 1.14D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 9.99D-01 9.19D-01 1.06D+00 1.61D+00 3.00D+00 CP: 3.00D+00 2.81D+00 2.98D+00 1.97D+00 3.00D+00 CP: 2.17D+00 1.69D+00 E= -4347.28355485512 Delta-E= 0.000000007120 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28355487550 IErMin=13 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-05 0.209D-03-0.811D-03-0.184D-02 0.190D-02 0.112D-01 Coeff-Com: -0.277D-01-0.175D-01 0.446D-01 0.141D+00-0.285D+00-0.239D+00 Coeff-Com: 0.137D+01 Coeff: 0.408D-05 0.209D-03-0.811D-03-0.184D-02 0.190D-02 0.112D-01 Coeff: -0.277D-01-0.175D-01 0.446D-01 0.141D+00-0.285D+00-0.239D+00 Coeff: 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.88D-06 DE= 7.12D-09 OVMax= 3.83D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 9.99D-01 9.19D-01 1.06D+00 1.61D+00 3.00D+00 CP: 3.00D+00 2.83D+00 3.00D+00 1.99D+00 3.00D+00 CP: 2.28D+00 2.00D+00 1.62D+00 E= -4347.28355485159 Delta-E= 0.000000003522 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.28355487550 IErMin=14 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 6.15D-14 BMatP= 2.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.107D-02-0.339D-03-0.512D-02-0.457D-02 0.233D-01 Coeff-Com: -0.172D-01-0.248D-01 0.610D-02 0.870D-01-0.183D-01-0.213D+00 Coeff-Com: -0.106D+00 0.127D+01 Coeff: -0.128D-04 0.107D-02-0.339D-03-0.512D-02-0.457D-02 0.233D-01 Coeff: -0.172D-01-0.248D-01 0.610D-02 0.870D-01-0.183D-01-0.213D+00 Coeff: -0.106D+00 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=8.86D-07 DE= 3.52D-09 OVMax= 1.19D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 4.14D-09 CP: 9.99D-01 9.18D-01 1.06D+00 1.61D+00 3.00D+00 CP: 3.00D+00 2.83D+00 3.00D+00 1.99D+00 3.00D+00 CP: 2.31D+00 2.08D+00 1.82D+00 1.57D+00 E= -4347.28355490742 Delta-E= -0.000000055828 Rises=F Damp=F DIIS: error= 9.57D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28355490742 IErMin=15 ErrMin= 9.57D-09 ErrMax= 9.57D-09 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-05 0.988D-04 0.143D-03-0.192D-03-0.116D-02 0.370D-03 Coeff-Com: 0.466D-02 0.125D-02-0.938D-02-0.255D-01 0.668D-01 0.401D-01 Coeff-Com: -0.348D+00 0.637D-01 0.121D+01 Coeff: -0.307D-05 0.988D-04 0.143D-03-0.192D-03-0.116D-02 0.370D-03 Coeff: 0.466D-02 0.125D-02-0.938D-02-0.255D-01 0.668D-01 0.401D-01 Coeff: -0.348D+00 0.637D-01 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=2.18D-07 DE=-5.58D-08 OVMax= 7.14D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28355491 A.U. after 15 cycles Convg = 0.4449D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635014703478D+03 PE=-4.110176976795D+04 EE= 1.928293020587D+04 Leave Link 502 at Tue Jul 29 16:53:42 2008, MaxMem= 1009254400 cpu: 9093.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95216. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 16:56:01 2008, MaxMem= 1009254400 cpu: 253.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 16:56:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 17:16:28 2008, MaxMem= 1009254400 cpu: 2391.7 (Enter /share/apps//g03/l716.exe) Dipole = 1.42108547D-12 1.70530257D-12-3.87912068D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.002207813 2 47 -0.002428402 -0.006465325 -0.000572451 3 47 -0.002428402 0.006465325 -0.000572451 4 47 0.002428402 -0.006465325 -0.000572451 5 47 0.002428402 0.006465325 -0.000572451 6 47 0.000104710 -0.000040867 -0.001935291 7 47 -0.000921176 0.000000000 0.001323455 8 47 0.000104710 0.000040867 -0.001935291 9 47 0.000000000 -0.001686875 0.001081075 10 47 0.000000000 0.000000000 0.005660716 11 47 0.000000000 0.001686875 0.001081075 12 47 -0.000104710 -0.000040867 -0.001935291 13 47 0.000921176 0.000000000 0.001323455 14 47 -0.000104710 0.000040867 -0.001935291 15 47 0.002047945 -0.000376294 -0.000793096 16 47 0.003689148 -0.003010737 -0.001475846 17 47 -0.003689148 -0.003010737 -0.001475846 18 47 -0.002047945 -0.000376294 -0.000793096 19 47 0.002360873 0.001146688 -0.000467733 20 47 0.005176836 0.000741031 0.002075018 21 47 -0.005176836 0.000741031 0.002075018 22 47 -0.002360873 0.001146688 -0.000467733 23 47 0.002360873 -0.001146688 -0.000467733 24 47 0.005176836 -0.000741031 0.002075018 25 47 -0.005176836 -0.000741031 0.002075018 26 47 -0.002360873 -0.001146688 -0.000467733 27 47 0.002047945 0.000376294 -0.000793096 28 47 0.003689148 0.003010737 -0.001475846 29 47 -0.003689148 0.003010737 -0.001475846 30 47 -0.002047945 0.000376294 -0.000793096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465325 RMS 0.002430354 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.002208( 61) 2 Ag -0.002428( 2) -0.006465( 32) -0.000572( 62) 3 Ag -0.002428( 3) 0.006465( 33) -0.000572( 63) 4 Ag 0.002428( 4) -0.006465( 34) -0.000572( 64) 5 Ag 0.002428( 5) 0.006465( 35) -0.000572( 65) 6 Ag 0.000105( 6) -0.000041( 36) -0.001935( 66) 7 Ag -0.000921( 7) 0.000000( 37) 0.001323( 67) 8 Ag 0.000105( 8) 0.000041( 38) -0.001935( 68) 9 Ag 0.000000( 9) -0.001687( 39) 0.001081( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005661( 70) 11 Ag 0.000000( 11) 0.001687( 41) 0.001081( 71) 12 Ag -0.000105( 12) -0.000041( 42) -0.001935( 72) 13 Ag 0.000921( 13) 0.000000( 43) 0.001323( 73) 14 Ag -0.000105( 14) 0.000041( 44) -0.001935( 74) 15 Ag 0.002048( 15) -0.000376( 45) -0.000793( 75) 16 Ag 0.003689( 16) -0.003011( 46) -0.001476( 76) 17 Ag -0.003689( 17) -0.003011( 47) -0.001476( 77) 18 Ag -0.002048( 18) -0.000376( 48) -0.000793( 78) 19 Ag 0.002361( 19) 0.001147( 49) -0.000468( 79) 20 Ag 0.005177( 20) 0.000741( 50) 0.002075( 80) 21 Ag -0.005177( 21) 0.000741( 51) 0.002075( 81) 22 Ag -0.002361( 22) 0.001147( 52) -0.000468( 82) 23 Ag 0.002361( 23) -0.001147( 53) -0.000468( 83) 24 Ag 0.005177( 24) -0.000741( 54) 0.002075( 84) 25 Ag -0.005177( 25) -0.000741( 55) 0.002075( 85) 26 Ag -0.002361( 26) -0.001147( 56) -0.000468( 86) 27 Ag 0.002048( 27) 0.000376( 57) -0.000793( 87) 28 Ag 0.003689( 28) 0.003011( 58) -0.001476( 88) 29 Ag -0.003689( 29) 0.003011( 59) -0.001476( 89) 30 Ag -0.002048( 30) 0.000376( 60) -0.000793( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006465325 RMS 0.002430354 Leave Link 716 at Tue Jul 29 17:16:40 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 31 32 33 35 34 36 37 Trust test= 9.87D-01 RLast= 5.09D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.92529 x 0.99491 0.57803 b -1.20128 -0.36099 1.72397 y -2.36295 -1.36715 0.24841 3.98773 d 0.40634 -0.03423 -1.53564 0.70775 2.02432 c 1.35471 0.73590 -0.13422 -2.29117 -0.32121 c c 1.37484 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.841 Quartic linear search produced a step of 1.38982. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90533 -0.00744 0.00214 0.00000 0.00214 2.90747 x 4.28923 -0.00229 -0.04751 0.00000 -0.04751 4.24172 b 5.88145 0.00496 -0.00229 0.00000 -0.00229 5.87916 y 8.46360 0.00273 -0.03674 0.00000 -0.03674 8.42686 d 8.77945 -0.00409 0.00424 0.00000 0.00424 8.78369 c 12.57699 -0.00265 -0.03694 0.00000 -0.03694 12.54005 Item Value Threshold Converged? Maximum Force 0.007440 0.000450 NO RMS Force 0.004404 0.000300 NO Maximum Displacement 0.047511 0.001800 NO RMS Displacement 0.028868 0.001200 NO Predicted change in Energy=-3.565022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 17:17:02 2008, MaxMem= 1009254400 cpu: 15.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.538569 -1.538569 2.244621 3 3 Ag 0 -1.538569 1.538569 2.244621 4 4 Ag 0 1.538569 -1.538569 2.244621 5 5 Ag 0 1.538569 1.538569 2.244621 6 6 Ag 0 -3.111119 -3.111119 4.459301 7 7 Ag 0 -3.111119 0.000000 4.459301 8 8 Ag 0 -3.111119 3.111119 4.459301 9 9 Ag 0 0.000000 -3.111119 4.459301 10 10 Ag 0 0.000000 0.000000 4.459301 11 11 Ag 0 0.000000 3.111119 4.459301 12 12 Ag 0 3.111119 -3.111119 4.459301 13 13 Ag 0 3.111119 0.000000 4.459301 14 14 Ag 0 3.111119 3.111119 4.459301 15 15 Ag 0 -4.648127 -4.648127 6.635907 16 16 Ag 0 -1.538569 -4.648127 6.635907 17 17 Ag 0 1.538569 -4.648127 6.635907 18 18 Ag 0 4.648127 -4.648127 6.635907 19 19 Ag 0 -4.648127 -1.538569 6.635907 20 20 Ag 0 -1.538569 -1.538569 6.635907 21 21 Ag 0 1.538569 -1.538569 6.635907 22 22 Ag 0 4.648127 -1.538569 6.635907 23 23 Ag 0 -4.648127 1.538569 6.635907 24 24 Ag 0 -1.538569 1.538569 6.635907 25 25 Ag 0 1.538569 1.538569 6.635907 26 26 Ag 0 4.648127 1.538569 6.635907 27 27 Ag 0 -4.648127 4.648127 6.635907 28 28 Ag 0 -1.538569 4.648127 6.635907 29 29 Ag 0 1.538569 4.648127 6.635907 30 30 Ag 0 4.648127 4.648127 6.635907 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.538569 -1.538569 2.244621 3 47 10471001 -1.538569 1.538569 2.244621 4 47 10471001 1.538569 -1.538569 2.244621 5 47 10471001 1.538569 1.538569 2.244621 6 47 10471001 -3.111119 -3.111119 4.459301 7 47 10471001 -3.111119 0.000000 4.459301 8 47 10471001 -3.111119 3.111119 4.459301 9 47 10471001 0.000000 -3.111119 4.459301 10 47 10471001 0.000000 0.000000 4.459301 11 47 10471001 0.000000 3.111119 4.459301 12 47 10471001 3.111119 -3.111119 4.459301 13 47 10471001 3.111119 0.000000 4.459301 14 47 10471001 3.111119 3.111119 4.459301 15 47 10471001 -4.648127 -4.648127 6.635907 16 47 10471001 -1.538569 -4.648127 6.635907 17 47 10471001 1.538569 -4.648127 6.635907 18 47 10471001 4.648127 -4.648127 6.635907 19 47 10471001 -4.648127 -1.538569 6.635907 20 47 10471001 -1.538569 -1.538569 6.635907 21 47 10471001 1.538569 -1.538569 6.635907 22 47 10471001 4.648127 -1.538569 6.635907 23 47 10471001 -4.648127 1.538569 6.635907 24 47 10471001 -1.538569 1.538569 6.635907 25 47 10471001 1.538569 1.538569 6.635907 26 47 10471001 4.648127 1.538569 6.635907 27 47 10471001 -4.648127 4.648127 6.635907 28 47 10471001 -1.538569 4.648127 6.635907 29 47 10471001 1.538569 4.648127 6.635907 30 47 10471001 4.648127 4.648127 6.635907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.126134 0.000000 3 Ag 3.126134 3.077138 0.000000 4 Ag 3.126134 3.077138 4.351731 0.000000 5 Ag 3.126134 4.351731 3.077138 3.077138 0.000000 6 Ag 6.264462 3.138572 5.384916 5.384916 6.938588 7 Ag 5.437318 3.121685 3.121685 5.375091 5.375091 8 Ag 6.264462 5.384916 3.138572 6.938588 5.384916 9 Ag 5.437318 3.121685 5.375091 3.121685 5.375091 10 Ag 4.459301 3.104706 3.104706 3.104706 3.104706 11 Ag 5.437318 5.375091 3.121685 5.375091 3.121685 12 Ag 6.264462 5.384916 6.938588 3.138572 5.384916 13 Ag 5.437318 5.375091 5.375091 3.121685 3.121685 14 Ag 6.264462 6.938588 5.384916 5.384916 3.138572 15 Ag 9.340526 6.214668 8.199265 8.199265 9.789475 16 Ag 8.246668 5.380775 7.586739 6.198510 8.187025 17 Ag 8.246668 6.198510 8.187025 5.380775 7.586739 18 Ag 9.340526 8.199265 9.789475 6.214668 8.199265 19 Ag 8.246668 5.380775 6.198510 7.586739 8.187025 20 Ag 6.983527 4.391286 5.362105 5.362105 6.182310 21 Ag 6.983527 5.362105 6.182310 4.391286 5.362105 22 Ag 8.246668 7.586739 8.187025 5.380775 6.198510 23 Ag 8.246668 6.198510 5.380775 8.187025 7.586739 24 Ag 6.983527 5.362105 4.391286 6.182310 5.362105 25 Ag 6.983527 6.182310 5.362105 5.362105 4.391286 26 Ag 8.246668 8.187025 7.586739 6.198510 5.380775 27 Ag 9.340526 8.199265 6.214668 9.789475 8.199265 28 Ag 8.246668 7.586739 5.380775 8.187025 6.198510 29 Ag 8.246668 8.187025 6.198510 7.586739 5.380775 30 Ag 9.340526 9.789475 8.199265 8.199265 6.214668 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.111119 0.000000 8 Ag 6.222237 3.111119 0.000000 9 Ag 3.111119 4.399786 6.956673 0.000000 10 Ag 4.399786 3.111119 4.399786 3.111119 0.000000 11 Ag 6.956673 4.399786 3.111119 6.222237 3.111119 12 Ag 6.222237 6.956673 8.799573 3.111119 4.399786 13 Ag 6.956673 6.222237 6.956673 4.399786 3.111119 14 Ag 8.799573 6.956673 6.222237 6.956673 4.399786 15 Ag 3.076102 5.357713 8.204017 5.357713 6.924434 16 Ag 3.094014 5.368017 8.210750 3.076882 5.358161 17 Ag 5.359068 6.925482 9.303930 3.076882 5.358161 18 Ag 8.204017 9.303150 11.187019 5.357713 6.924434 19 Ag 3.094014 3.076882 5.359068 5.368017 5.358161 20 Ag 3.111822 3.094789 5.369369 3.094789 3.077662 21 Ag 5.369369 5.359516 6.926529 3.094789 3.077662 22 Ag 8.210750 8.204310 9.303930 5.368017 5.358161 23 Ag 5.359068 3.076882 3.094014 6.925482 5.358161 24 Ag 5.369369 3.094789 3.111822 5.359516 3.077662 25 Ag 6.926529 5.359516 5.369369 5.359516 3.077662 26 Ag 9.303930 8.204310 8.210750 6.925482 5.358161 27 Ag 8.204017 5.357713 3.076102 9.303150 6.924434 28 Ag 8.210750 5.368017 3.094014 8.204310 5.358161 29 Ag 9.303930 6.925482 5.359068 8.204310 5.358161 30 Ag 11.187019 9.303150 8.204017 9.303150 6.924434 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.956673 0.000000 13 Ag 4.399786 3.111119 0.000000 14 Ag 3.111119 6.222237 3.111119 0.000000 15 Ag 9.303150 8.204017 9.303150 11.187019 0.000000 16 Ag 8.204310 5.359068 6.925482 9.303930 3.109558 17 Ag 8.204310 3.094014 5.368017 8.210750 6.186696 18 Ag 9.303150 3.076102 5.357713 8.204017 9.296254 19 Ag 6.925482 8.210750 8.204310 9.303930 3.109558 20 Ag 5.359516 5.369369 5.359516 6.926529 4.397579 21 Ag 5.359516 3.111822 3.094789 5.369369 6.924201 22 Ag 6.925482 3.094014 3.076882 5.359068 9.802535 23 Ag 5.368017 9.303930 8.204310 8.210750 6.186696 24 Ag 3.094789 6.926529 5.359516 5.369369 6.924201 25 Ag 3.094789 5.369369 3.094789 3.111822 8.749310 26 Ag 5.368017 5.359068 3.076882 3.094014 11.166716 27 Ag 5.357713 11.187019 9.303150 8.204017 9.296254 28 Ag 3.076882 9.303930 6.925482 5.359068 9.802535 29 Ag 3.076882 8.210750 5.368017 3.094014 11.166716 30 Ag 5.357713 8.204017 5.357713 3.076102 13.146888 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.077138 0.000000 18 Ag 6.186696 3.109558 0.000000 19 Ag 4.397579 6.924201 9.802535 0.000000 20 Ag 3.109558 4.374715 6.924201 3.109558 0.000000 21 Ag 4.374715 3.109558 4.397579 6.186696 3.077138 22 Ag 6.924201 4.397579 3.109558 9.296254 6.186696 23 Ag 6.924201 8.749310 11.166716 3.077138 4.374715 24 Ag 6.186696 6.909703 8.749310 4.374715 3.077138 25 Ag 6.909703 6.186696 6.924201 6.909703 4.351731 26 Ag 8.749310 6.924201 6.186696 9.792299 6.909703 27 Ag 9.802535 11.166716 13.146888 6.186696 6.924201 28 Ag 9.296254 9.792299 11.166716 6.924201 6.186696 29 Ag 9.792299 9.296254 9.802535 8.749310 6.909703 30 Ag 11.166716 9.802535 9.296254 11.166716 8.749310 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.109558 0.000000 23 Ag 6.909703 9.792299 0.000000 24 Ag 4.351731 6.909703 3.109558 0.000000 25 Ag 3.077138 4.374715 6.186696 3.077138 0.000000 26 Ag 4.374715 3.077138 9.296254 6.186696 3.109558 27 Ag 8.749310 11.166716 3.109558 4.397579 6.924201 28 Ag 6.909703 8.749310 4.397579 3.109558 4.374715 29 Ag 6.186696 6.924201 6.924201 4.374715 3.109558 30 Ag 6.924201 6.186696 9.802535 6.924201 4.397579 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.802535 0.000000 28 Ag 6.924201 3.109558 0.000000 29 Ag 4.397579 6.186696 3.077138 0.000000 30 Ag 3.109558 9.296254 6.186696 3.109558 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.176223 2 47 10471001 1.538569 1.538569 2.931603 3 47 10471001 -1.538569 1.538569 2.931603 4 47 10471001 1.538569 -1.538569 2.931603 5 47 10471001 -1.538569 -1.538569 2.931603 6 47 10471001 3.111119 3.111119 0.716923 7 47 10471001 0.000000 3.111119 0.716923 8 47 10471001 -3.111119 3.111119 0.716923 9 47 10471001 3.111119 0.000000 0.716923 10 47 10471001 0.000000 0.000000 0.716923 11 47 10471001 -3.111119 0.000000 0.716923 12 47 10471001 3.111119 -3.111119 0.716923 13 47 10471001 0.000000 -3.111119 0.716923 14 47 10471001 -3.111119 -3.111119 0.716923 15 47 10471001 4.648127 4.648127 -1.459684 16 47 10471001 4.648127 1.538569 -1.459684 17 47 10471001 4.648127 -1.538569 -1.459684 18 47 10471001 4.648127 -4.648127 -1.459684 19 47 10471001 1.538569 4.648127 -1.459684 20 47 10471001 1.538569 1.538569 -1.459684 21 47 10471001 1.538569 -1.538569 -1.459684 22 47 10471001 1.538569 -4.648127 -1.459684 23 47 10471001 -1.538569 4.648127 -1.459684 24 47 10471001 -1.538569 1.538569 -1.459684 25 47 10471001 -1.538569 -1.538569 -1.459684 26 47 10471001 -1.538569 -4.648127 -1.459684 27 47 10471001 -4.648127 4.648127 -1.459684 28 47 10471001 -4.648127 1.538569 -1.459684 29 47 10471001 -4.648127 -1.538569 -1.459684 30 47 10471001 -4.648127 -4.648127 -1.459684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131605 0.0131605 0.0091149 Leave Link 202 at Tue Jul 29 17:17:14 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15833.5959851531 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 17:17:26 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95202. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 17:18:56 2008, MaxMem= 1009254400 cpu: 153.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 17:19:08 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29654.0937696831 Leave Link 401 at Tue Jul 29 17:20:11 2008, MaxMem= 1009254400 cpu: 99.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28356747008 DIIS: error= 7.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28356747008 IErMin= 1 ErrMin= 7.62D-04 ErrMax= 7.62D-04 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 3.28D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.17D-02 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 9.99D-01 E= -4347.28358735771 Delta-E= -0.000019887630 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28358735771 IErMin= 2 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.102D+01 Coeff: -0.200D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.10D-02 DE=-1.99D-05 OVMax= 1.28D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 9.99D-01 9.45D-01 E= -4347.28358869621 Delta-E= -0.000001338492 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28358869621 IErMin= 3 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.435D+00 0.584D+00 Coeff: -0.188D-01 0.435D+00 0.584D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=1.13D-03 DE=-1.34D-06 OVMax= 4.05D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-06 CP: 9.99D-01 9.34D-01 9.64D-01 E= -4347.28358938136 Delta-E= -0.000000685159 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28358938136 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.131D+00 0.126D+00 0.100D+01 Coeff: 0.732D-03-0.131D+00 0.126D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=1.48D-03 DE=-6.85D-07 OVMax= 6.97D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 9.99D-01 9.21D-01 1.11D+00 1.10D+00 E= -4347.28358968571 Delta-E= -0.000000304346 Rises=F Damp=F DIIS: error= 7.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28358968571 IErMin= 5 ErrMin= 7.34D-06 ErrMax= 7.34D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-02-0.111D+00-0.784D-01 0.330D+00 0.855D+00 Coeff: 0.321D-02-0.111D+00-0.784D-01 0.330D+00 0.855D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.62D-04 DE=-3.04D-07 OVMax= 4.18D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 9.99D-01 9.15D-01 1.12D+00 1.30D+00 1.53D+00 E= -4347.28358980174 Delta-E= -0.000000116030 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28358980174 IErMin= 6 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.125D+00-0.238D-01-0.504D+00-0.663D+00 0.207D+01 Coeff: -0.198D-02 0.125D+00-0.238D-01-0.504D+00-0.663D+00 0.207D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=6.44D-04 DE=-1.16D-07 OVMax= 7.19D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 9.99D-01 9.15D-01 1.08D+00 1.48D+00 2.60D+00 CP: 2.45D+00 E= -4347.28358991244 Delta-E= -0.000000110700 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28358991244 IErMin= 7 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 9.70D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-03 0.133D-01 0.204D-01-0.400D-02-0.204D+00-0.144D+00 Coeff-Com: 0.132D+01 Coeff: -0.527D-03 0.133D-01 0.204D-01-0.400D-02-0.204D+00-0.144D+00 Coeff: 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.81D-04 DE=-1.11D-07 OVMax= 3.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 9.99D-01 9.15D-01 1.07D+00 1.54D+00 3.00D+00 CP: 3.00D+00 1.77D+00 E= -4347.28358993301 Delta-E= -0.000000020569 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28358993301 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 9.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.436D-01 0.119D-01 0.204D+00 0.176D+00-0.837D+00 Coeff-Com: 0.481D+00 0.101D+01 Coeff: 0.590D-03-0.436D-01 0.119D-01 0.204D+00 0.176D+00-0.837D+00 Coeff: 0.481D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.70D-07 MaxDP=1.07D-04 DE=-2.06D-08 OVMax= 1.80D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 6.21D-07 CP: 9.99D-01 9.15D-01 1.07D+00 1.58D+00 3.00D+00 CP: 3.00D+00 2.29D+00 1.68D+00 E= -4347.28358994340 Delta-E= -0.000000010390 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28358994340 IErMin= 9 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.260D-01-0.109D-02 0.107D+00 0.140D+00-0.375D+00 Coeff-Com: -0.101D+00 0.417D+00 0.839D+00 Coeff: 0.442D-03-0.260D-01-0.109D-02 0.107D+00 0.140D+00-0.375D+00 Coeff: -0.101D+00 0.417D+00 0.839D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=6.06D-05 DE=-1.04D-08 OVMax= 7.71D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 9.99D-01 9.15D-01 1.07D+00 1.60D+00 3.00D+00 CP: 3.00D+00 2.52D+00 2.18D+00 1.36D+00 E= -4347.28358993998 Delta-E= 0.000000003416 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28358994340 IErMin=10 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.183D-01-0.680D-02-0.868D-01-0.646D-01 0.360D+00 Coeff-Com: -0.237D+00-0.471D+00 0.619D-01 0.143D+01 Coeff: -0.242D-03 0.183D-01-0.680D-02-0.868D-01-0.646D-01 0.360D+00 Coeff: -0.237D+00-0.471D+00 0.619D-01 0.143D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=5.51D-05 DE= 3.42D-09 OVMax= 6.80D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 9.99D-01 9.15D-01 1.06D+00 1.61D+00 3.00D+00 CP: 3.00D+00 2.69D+00 2.61D+00 1.69D+00 2.10D+00 E= -4347.28358994143 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28358994340 IErMin=11 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.701D-02 0.933D-03-0.286D-01-0.406D-01 0.982D-01 Coeff-Com: 0.470D-01-0.106D+00-0.252D+00-0.123D+00 0.140D+01 Coeff: -0.123D-03 0.701D-02 0.933D-03-0.286D-01-0.406D-01 0.982D-01 Coeff: 0.470D-01-0.106D+00-0.252D+00-0.123D+00 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=2.91D-05 DE=-1.45D-09 OVMax= 3.49D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 4.54D-08 CP: 9.99D-01 9.15D-01 1.06D+00 1.62D+00 3.00D+00 CP: 3.00D+00 2.77D+00 2.85D+00 1.83D+00 2.92D+00 CP: 1.71D+00 E= -4347.28358994211 Delta-E= -0.000000000680 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28358994340 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-04-0.534D-02 0.231D-02 0.267D-01 0.169D-01-0.113D+00 Coeff-Com: 0.935D-01 0.141D+00-0.504D-01-0.527D+00 0.260D+00 0.116D+01 Coeff: 0.639D-04-0.534D-02 0.231D-02 0.267D-01 0.169D-01-0.113D+00 Coeff: 0.935D-01 0.141D+00-0.504D-01-0.527D+00 0.260D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.08D-05 DE=-6.80D-10 OVMax= 1.60D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 9.99D-01 9.15D-01 1.06D+00 1.62D+00 3.00D+00 CP: 3.00D+00 2.80D+00 2.97D+00 1.88D+00 3.00D+00 CP: 2.16D+00 1.71D+00 E= -4347.28358993453 Delta-E= 0.000000007582 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28358994340 IErMin=13 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 3.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-05 0.656D-04-0.803D-03-0.118D-02 0.257D-02 0.841D-02 Coeff-Com: -0.266D-01-0.138D-01 0.462D-01 0.130D+00-0.282D+00-0.222D+00 Coeff-Com: 0.136D+01 Coeff: 0.593D-05 0.656D-04-0.803D-03-0.118D-02 0.257D-02 0.841D-02 Coeff: -0.266D-01-0.138D-01 0.462D-01 0.130D+00-0.282D+00-0.222D+00 Coeff: 0.136D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=2.61D-06 DE= 7.58D-09 OVMax= 5.49D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 9.99D-01 9.15D-01 1.06D+00 1.62D+00 3.00D+00 CP: 3.00D+00 2.81D+00 3.00D+00 1.89D+00 3.00D+00 CP: 2.27D+00 2.03D+00 1.39D+00 E= -4347.28358993778 Delta-E= -0.000000003245 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.28358994340 IErMin=14 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.111D-02-0.352D-03-0.530D-02-0.471D-02 0.240D-01 Coeff-Com: -0.178D-01-0.249D-01 0.650D-02 0.862D-01-0.110D-01-0.224D+00 Coeff-Com: -0.121D+00 0.129D+01 Coeff: -0.134D-04 0.111D-02-0.352D-03-0.530D-02-0.471D-02 0.240D-01 Coeff: -0.178D-01-0.249D-01 0.650D-02 0.862D-01-0.110D-01-0.224D+00 Coeff: -0.121D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.39D-06 DE=-3.25D-09 OVMax= 1.73D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.34D-09 CP: 9.99D-01 9.15D-01 1.06D+00 1.62D+00 3.00D+00 CP: 3.00D+00 2.81D+00 3.00D+00 1.89D+00 3.00D+00 CP: 2.30D+00 2.12D+00 1.49D+00 1.82D+00 E= -4347.28358997415 Delta-E= -0.000000036376 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28358997415 IErMin=15 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-05 0.108D-03 0.141D-03-0.237D-03-0.119D-02 0.551D-03 Coeff-Com: 0.457D-02 0.963D-03-0.956D-02-0.241D-01 0.653D-01 0.402D-01 Coeff-Com: -0.340D+00 0.494D-01 0.121D+01 Coeff: -0.313D-05 0.108D-03 0.141D-03-0.237D-03-0.119D-02 0.551D-03 Coeff: 0.457D-02 0.963D-03-0.956D-02-0.241D-01 0.653D-01 0.402D-01 Coeff: -0.340D+00 0.494D-01 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=2.20D-07 DE=-3.64D-08 OVMax= 1.00D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28358997 A.U. after 15 cycles Convg = 0.5924D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635015264520D+03 PE=-4.109587433061D+04 EE= 1.927997949096D+04 Leave Link 502 at Tue Jul 29 18:37:23 2008, MaxMem= 1009254400 cpu: 9192.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95202. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 18:39:38 2008, MaxMem= 1009254400 cpu: 236.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 18:39:49 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 19:00:14 2008, MaxMem= 1009254400 cpu: 2414.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.95585778D-12 3.95061761D-12-3.84937415D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001336051 2 47 -0.002419181 -0.006519217 -0.000193699 3 47 -0.002419181 0.006519217 -0.000193699 4 47 0.002419181 -0.006519217 -0.000193699 5 47 0.002419181 0.006519217 -0.000193699 6 47 0.000034399 -0.000064724 -0.001935830 7 47 -0.000950551 0.000000000 0.001301785 8 47 0.000034399 0.000064724 -0.001935830 9 47 0.000000000 -0.001677126 0.001038037 10 47 0.000000000 0.000000000 0.005516979 11 47 0.000000000 0.001677126 0.001038037 12 47 -0.000034399 -0.000064724 -0.001935830 13 47 0.000950551 0.000000000 0.001301785 14 47 -0.000034399 0.000064724 -0.001935830 15 47 0.002110249 -0.000326727 -0.000829958 16 47 0.003718156 -0.002979275 -0.001485036 17 47 -0.003718156 -0.002979275 -0.001485036 18 47 -0.002110249 -0.000326727 -0.000829958 19 47 0.002415799 0.001189688 -0.000502368 20 47 0.005193038 0.000805574 0.002063722 21 47 -0.005193038 0.000805574 0.002063722 22 47 -0.002415799 0.001189688 -0.000502368 23 47 0.002415799 -0.001189688 -0.000502368 24 47 0.005193038 -0.000805574 0.002063722 25 47 -0.005193038 -0.000805574 0.002063722 26 47 -0.002415799 -0.001189688 -0.000502368 27 47 0.002110249 0.000326727 -0.000829958 28 47 0.003718156 0.002979275 -0.001485036 29 47 -0.003718156 0.002979275 -0.001485036 30 47 -0.002110249 0.000326727 -0.000829958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006519217 RMS 0.002431066 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001336( 61) 2 Ag -0.002419( 2) -0.006519( 32) -0.000194( 62) 3 Ag -0.002419( 3) 0.006519( 33) -0.000194( 63) 4 Ag 0.002419( 4) -0.006519( 34) -0.000194( 64) 5 Ag 0.002419( 5) 0.006519( 35) -0.000194( 65) 6 Ag 0.000034( 6) -0.000065( 36) -0.001936( 66) 7 Ag -0.000951( 7) 0.000000( 37) 0.001302( 67) 8 Ag 0.000034( 8) 0.000065( 38) -0.001936( 68) 9 Ag 0.000000( 9) -0.001677( 39) 0.001038( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005517( 70) 11 Ag 0.000000( 11) 0.001677( 41) 0.001038( 71) 12 Ag -0.000034( 12) -0.000065( 42) -0.001936( 72) 13 Ag 0.000951( 13) 0.000000( 43) 0.001302( 73) 14 Ag -0.000034( 14) 0.000065( 44) -0.001936( 74) 15 Ag 0.002110( 15) -0.000327( 45) -0.000830( 75) 16 Ag 0.003718( 16) -0.002979( 46) -0.001485( 76) 17 Ag -0.003718( 17) -0.002979( 47) -0.001485( 77) 18 Ag -0.002110( 18) -0.000327( 48) -0.000830( 78) 19 Ag 0.002416( 19) 0.001190( 49) -0.000502( 79) 20 Ag 0.005193( 20) 0.000806( 50) 0.002064( 80) 21 Ag -0.005193( 21) 0.000806( 51) 0.002064( 81) 22 Ag -0.002416( 22) 0.001190( 52) -0.000502( 82) 23 Ag 0.002416( 23) -0.001190( 53) -0.000502( 83) 24 Ag 0.005193( 24) -0.000806( 54) 0.002064( 84) 25 Ag -0.005193( 25) -0.000806( 55) 0.002064( 85) 26 Ag -0.002416( 26) -0.001190( 56) -0.000502( 86) 27 Ag 0.002110( 27) 0.000327( 57) -0.000830( 87) 28 Ag 0.003718( 28) 0.002979( 58) -0.001485( 88) 29 Ag -0.003718( 29) 0.002979( 59) -0.001485( 89) 30 Ag -0.002110( 30) 0.000327( 60) -0.000830( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006519217 RMS 0.002431066 Leave Link 716 at Tue Jul 29 19:00:25 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 35 34 37 38 The second derivative matrix: a x b y d a 2.92871 x 0.99448 0.57716 b -1.19878 -0.35756 1.71696 y -2.36419 -1.36632 0.24726 3.98865 d 0.40915 -0.03552 -1.53414 0.70581 2.02676 c 1.35383 0.73459 -0.13070 -2.29029 -0.32268 c c 1.37359 Eigenvalues --- 0.00604 0.06913 0.21764 0.71191 3.86678 Eigenvalues --- 7.74034 RFO step: Lambda=-9.83661829D-05. Quartic linear search produced a step of 0.15023. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90747 -0.00787 0.00032 -0.00149 -0.00117 2.90630 x 4.24172 -0.00077 -0.00714 -0.01818 -0.02531 4.21640 b 5.87916 0.00538 -0.00034 0.00683 0.00648 5.88565 y 8.42686 0.00245 -0.00552 -0.03973 -0.04525 8.38160 d 8.78369 -0.00488 0.00064 0.00804 0.00867 8.79236 c 12.54005 -0.00301 -0.00555 -0.05457 -0.06012 12.47993 Item Value Threshold Converged? Maximum Force 0.007872 0.000450 NO RMS Force 0.004662 0.000300 NO Maximum Displacement 0.060117 0.001800 NO RMS Displacement 0.032714 0.001200 NO Predicted change in Energy=-4.982296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 19:00:52 2008, MaxMem= 1009254400 cpu: 27.2 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.537948 -1.537948 2.231225 3 3 Ag 0 -1.537948 1.537948 2.231225 4 4 Ag 0 1.537948 -1.537948 2.231225 5 5 Ag 0 1.537948 1.537948 2.231225 6 6 Ag 0 -3.114550 -3.114550 4.435354 7 7 Ag 0 -3.114550 0.000000 4.435354 8 8 Ag 0 -3.114550 3.114550 4.435354 9 9 Ag 0 0.000000 -3.114550 4.435354 10 10 Ag 0 0.000000 0.000000 4.435354 11 11 Ag 0 0.000000 3.114550 4.435354 12 12 Ag 0 3.114550 -3.114550 4.435354 13 13 Ag 0 3.114550 0.000000 4.435354 14 14 Ag 0 3.114550 3.114550 4.435354 15 15 Ag 0 -4.652716 -4.652716 6.604095 16 16 Ag 0 -1.537948 -4.652716 6.604095 17 17 Ag 0 1.537948 -4.652716 6.604095 18 18 Ag 0 4.652716 -4.652716 6.604095 19 19 Ag 0 -4.652716 -1.537948 6.604095 20 20 Ag 0 -1.537948 -1.537948 6.604095 21 21 Ag 0 1.537948 -1.537948 6.604095 22 22 Ag 0 4.652716 -1.537948 6.604095 23 23 Ag 0 -4.652716 1.537948 6.604095 24 24 Ag 0 -1.537948 1.537948 6.604095 25 25 Ag 0 1.537948 1.537948 6.604095 26 26 Ag 0 4.652716 1.537948 6.604095 27 27 Ag 0 -4.652716 4.652716 6.604095 28 28 Ag 0 -1.537948 4.652716 6.604095 29 29 Ag 0 1.537948 4.652716 6.604095 30 30 Ag 0 4.652716 4.652716 6.604095 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.537948 -1.537948 2.231225 3 47 10471001 -1.537948 1.537948 2.231225 4 47 10471001 1.537948 -1.537948 2.231225 5 47 10471001 1.537948 1.537948 2.231225 6 47 10471001 -3.114550 -3.114550 4.435354 7 47 10471001 -3.114550 0.000000 4.435354 8 47 10471001 -3.114550 3.114550 4.435354 9 47 10471001 0.000000 -3.114550 4.435354 10 47 10471001 0.000000 0.000000 4.435354 11 47 10471001 0.000000 3.114550 4.435354 12 47 10471001 3.114550 -3.114550 4.435354 13 47 10471001 3.114550 0.000000 4.435354 14 47 10471001 3.114550 3.114550 4.435354 15 47 10471001 -4.652716 -4.652716 6.604095 16 47 10471001 -1.537948 -4.652716 6.604095 17 47 10471001 1.537948 -4.652716 6.604095 18 47 10471001 4.652716 -4.652716 6.604095 19 47 10471001 -4.652716 -1.537948 6.604095 20 47 10471001 -1.537948 -1.537948 6.604095 21 47 10471001 1.537948 -1.537948 6.604095 22 47 10471001 4.652716 -1.537948 6.604095 23 47 10471001 -4.652716 1.537948 6.604095 24 47 10471001 -1.537948 1.537948 6.604095 25 47 10471001 1.537948 1.537948 6.604095 26 47 10471001 4.652716 1.537948 6.604095 27 47 10471001 -4.652716 4.652716 6.604095 28 47 10471001 -1.537948 4.652716 6.604095 29 47 10471001 1.537948 4.652716 6.604095 30 47 10471001 4.652716 4.652716 6.604095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.115917 0.000000 3 Ag 3.115917 3.075897 0.000000 4 Ag 3.115917 3.075897 4.349975 0.000000 5 Ag 3.115917 4.349975 3.075897 3.075897 0.000000 6 Ag 6.250857 3.135208 5.384199 5.384199 6.938996 7 Ag 5.419667 3.115949 3.115949 5.373008 5.373008 8 Ag 6.250857 5.384199 3.135208 6.938996 5.384199 9 Ag 5.419667 3.115949 5.373008 3.115949 5.373008 10 Ag 4.435354 3.096571 3.096571 3.096571 3.096571 11 Ag 5.419667 5.373008 3.115949 5.373008 3.115949 12 Ag 6.250857 5.384199 6.938996 3.135208 5.384199 13 Ag 5.419667 5.373008 5.373008 3.115949 3.115949 14 Ag 6.250857 6.938996 5.384199 5.384199 3.135208 15 Ag 9.322532 6.206895 8.194394 8.194394 9.786248 16 Ag 8.223571 5.368777 7.579335 6.187480 8.179698 17 Ag 8.223571 6.187480 8.179698 5.368777 7.579335 18 Ag 9.322532 8.194394 9.786248 6.206895 8.194394 19 Ag 8.223571 5.368777 6.187480 7.579335 8.179698 20 Ag 6.953031 4.372869 5.346319 5.346319 6.168004 21 Ag 6.953031 5.346319 6.168004 4.372869 5.346319 22 Ag 8.223571 7.579335 8.179698 5.368777 6.187480 23 Ag 8.223571 6.187480 5.368777 8.179698 7.579335 24 Ag 6.953031 5.346319 4.372869 6.168004 5.346319 25 Ag 6.953031 6.168004 5.346319 5.346319 4.372869 26 Ag 8.223571 8.179698 7.579335 6.187480 5.368777 27 Ag 9.322532 8.194394 6.206895 9.786248 8.194394 28 Ag 8.223571 7.579335 5.368777 8.179698 6.187480 29 Ag 8.223571 8.179698 6.187480 7.579335 5.368777 30 Ag 9.322532 9.786248 8.194394 8.194394 6.206895 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.114550 0.000000 8 Ag 6.229100 3.114550 0.000000 9 Ag 3.114550 4.404639 6.964345 0.000000 10 Ag 4.404639 3.114550 4.404639 3.114550 0.000000 11 Ag 6.964345 4.404639 3.114550 6.229100 3.114550 12 Ag 6.229100 6.964345 8.809278 3.114550 4.404639 13 Ag 6.964345 6.229100 6.964345 4.404639 3.114550 14 Ag 8.809278 6.964345 6.229100 6.964345 4.404639 15 Ag 3.071701 5.358839 8.209739 5.358839 6.928129 16 Ag 3.091127 5.369998 8.217027 3.071592 5.358777 17 Ag 5.358650 6.927983 9.310188 3.071592 5.358777 18 Ag 8.209739 9.310297 11.196619 5.358839 6.928129 19 Ag 3.091127 3.071592 5.358650 5.369998 5.358777 20 Ag 3.110431 3.091018 5.369809 3.091018 3.071483 21 Ag 5.369809 5.358588 6.927837 3.091018 3.071483 22 Ag 8.217027 8.209698 9.310188 5.369998 5.358777 23 Ag 5.358650 3.071592 3.091127 6.927983 5.358777 24 Ag 5.369809 3.091018 3.110431 5.358588 3.071483 25 Ag 6.927837 5.358588 5.369809 5.358588 3.071483 26 Ag 9.310188 8.209698 8.217027 6.927983 5.358777 27 Ag 8.209739 5.358839 3.071701 9.310297 6.928129 28 Ag 8.217027 5.369998 3.091127 8.209698 5.358777 29 Ag 9.310188 6.927983 5.358650 8.209698 5.358777 30 Ag 11.196619 9.310297 8.209739 9.310297 6.928129 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.964345 0.000000 13 Ag 4.404639 3.114550 0.000000 14 Ag 3.114550 6.229100 3.114550 0.000000 15 Ag 9.310297 8.209739 9.310297 11.196619 0.000000 16 Ag 8.209698 5.358650 6.927983 9.310188 3.114768 17 Ag 8.209698 3.091127 5.369998 8.217027 6.190665 18 Ag 9.310297 3.071701 5.358839 8.209739 9.305433 19 Ag 6.927983 8.217027 8.209698 9.310188 3.114768 20 Ag 5.358588 5.369809 5.358588 6.927837 4.404947 21 Ag 5.358588 3.110431 3.091018 5.369809 6.930087 22 Ag 6.927983 3.091127 3.071592 5.358650 9.812892 23 Ag 5.369998 9.310188 8.209698 8.217027 6.190665 24 Ag 3.091018 6.927837 5.358588 5.369809 6.930087 25 Ag 3.091018 5.369809 3.091018 3.110431 8.754922 26 Ag 5.369998 5.358650 3.071592 3.091127 11.176556 27 Ag 5.358839 11.196619 9.310297 8.209739 9.305433 28 Ag 3.071592 9.310188 6.927983 5.358650 9.812892 29 Ag 3.071592 8.217027 5.369998 3.091127 11.176556 30 Ag 5.358839 8.209739 5.358839 3.071701 13.159869 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.075897 0.000000 18 Ag 6.190665 3.114768 0.000000 19 Ag 4.404947 6.930087 9.812892 0.000000 20 Ag 3.114768 4.377547 6.930087 3.114768 0.000000 21 Ag 4.377547 3.114768 4.404947 6.190665 3.075897 22 Ag 6.930087 4.404947 3.114768 9.305433 6.190665 23 Ag 6.930087 8.754922 11.176556 3.075897 4.377547 24 Ag 6.190665 6.912704 8.754922 4.377547 3.075897 25 Ag 6.912704 6.190665 6.930087 6.912704 4.349975 26 Ag 8.754922 6.930087 6.190665 9.800623 6.912704 27 Ag 9.812892 11.176556 13.159869 6.190665 6.930087 28 Ag 9.305433 9.800623 11.176556 6.930087 6.190665 29 Ag 9.800623 9.305433 9.812892 8.754922 6.912704 30 Ag 11.176556 9.812892 9.305433 11.176556 8.754922 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.114768 0.000000 23 Ag 6.912704 9.800623 0.000000 24 Ag 4.349975 6.912704 3.114768 0.000000 25 Ag 3.075897 4.377547 6.190665 3.075897 0.000000 26 Ag 4.377547 3.075897 9.305433 6.190665 3.114768 27 Ag 8.754922 11.176556 3.114768 4.404947 6.930087 28 Ag 6.912704 8.754922 4.404947 3.114768 4.377547 29 Ag 6.190665 6.930087 6.930087 4.377547 3.114768 30 Ag 6.930087 6.190665 9.812892 6.930087 4.404947 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.812892 0.000000 28 Ag 6.930087 3.114768 0.000000 29 Ag 4.404947 6.190665 3.075897 0.000000 30 Ag 3.114768 9.305433 6.190665 3.114768 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.150287 2 47 10471001 1.537948 1.537948 2.919061 3 47 10471001 -1.537948 1.537948 2.919061 4 47 10471001 1.537948 -1.537948 2.919061 5 47 10471001 -1.537948 -1.537948 2.919061 6 47 10471001 3.114550 3.114550 0.714933 7 47 10471001 0.000000 3.114550 0.714933 8 47 10471001 -3.114550 3.114550 0.714933 9 47 10471001 3.114550 0.000000 0.714933 10 47 10471001 0.000000 0.000000 0.714933 11 47 10471001 -3.114550 0.000000 0.714933 12 47 10471001 3.114550 -3.114550 0.714933 13 47 10471001 0.000000 -3.114550 0.714933 14 47 10471001 -3.114550 -3.114550 0.714933 15 47 10471001 4.652716 4.652716 -1.453808 16 47 10471001 4.652716 1.537948 -1.453808 17 47 10471001 4.652716 -1.537948 -1.453808 18 47 10471001 4.652716 -4.652716 -1.453808 19 47 10471001 1.537948 4.652716 -1.453808 20 47 10471001 1.537948 1.537948 -1.453808 21 47 10471001 1.537948 -1.537948 -1.453808 22 47 10471001 1.537948 -4.652716 -1.453808 23 47 10471001 -1.537948 4.652716 -1.453808 24 47 10471001 -1.537948 1.537948 -1.453808 25 47 10471001 -1.537948 -1.537948 -1.453808 26 47 10471001 -1.537948 -4.652716 -1.453808 27 47 10471001 -4.652716 4.652716 -1.453808 28 47 10471001 -4.652716 1.537948 -1.453808 29 47 10471001 -4.652716 -1.537948 -1.453808 30 47 10471001 -4.652716 -4.652716 -1.453808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131757 0.0131757 0.0090992 Leave Link 202 at Tue Jul 29 19:01:04 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15838.7279594197 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 19:01:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 19:02:41 2008, MaxMem= 1009254400 cpu: 147.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 19:02:52 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?F) (?K) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?K) (?F) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29646.5402150725 Leave Link 401 at Tue Jul 29 19:03:59 2008, MaxMem= 1009254400 cpu: 109.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28359140108 DIIS: error= 8.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28359140108 IErMin= 1 ErrMin= 8.49D-04 ErrMax= 8.49D-04 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 6.88D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=5.76D-02 OVMax= 2.00D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 E= -4347.28363770330 Delta-E= -0.000046302215 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28363770330 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 6.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.100D+01 Coeff: -0.447D-02 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=6.13D-03 DE=-4.63D-05 OVMax= 1.01D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 1.06D+00 E= -4347.28364149387 Delta-E= -0.000003790574 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28364149387 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.95D-05 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.447D+00 0.571D+00 Coeff: -0.176D-01 0.447D+00 0.571D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=5.52D-04 DE=-3.79D-06 OVMax= 4.45D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 8.69D-06 CP: 1.00D+00 1.07D+00 9.20D-01 E= -4347.28364354364 Delta-E= -0.000002049772 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28364354364 IErMin= 4 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03-0.124D+00 0.115D+00 0.101D+01 Coeff: -0.524D-03-0.124D+00 0.115D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=3.39D-04 DE=-2.05D-06 OVMax= 4.83D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 1.08D+00 1.06D+00 1.05D+00 E= -4347.28364423632 Delta-E= -0.000000692678 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28364423632 IErMin= 5 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.113D+00-0.922D-01 0.232D+00 0.971D+00 Coeff: 0.264D-02-0.113D+00-0.922D-01 0.232D+00 0.971D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.07D-04 DE=-6.93D-07 OVMax= 3.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.08D+00 1.10D+00 1.23D+00 1.39D+00 E= -4347.28364445752 Delta-E= -0.000000221193 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28364445752 IErMin= 6 ErrMin= 5.38D-06 ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.385D-01-0.830D-02-0.221D+00-0.119D+00 0.131D+01 Coeff: -0.145D-03 0.385D-01-0.830D-02-0.221D+00-0.119D+00 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.30D-04 DE=-2.21D-07 OVMax= 2.41D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.07D+00 1.08D+00 1.27D+00 1.77D+00 CP: 1.59D+00 E= -4347.28364453286 Delta-E= -0.000000075343 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28364453286 IErMin= 7 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-03 0.401D-01 0.227D-01-0.122D+00-0.239D+00 0.312D+00 Coeff-Com: 0.987D+00 Coeff: -0.710D-03 0.401D-01 0.227D-01-0.122D+00-0.239D+00 0.312D+00 Coeff: 0.987D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.03D-07 MaxDP=1.16D-04 DE=-7.53D-08 OVMax= 1.30D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.08D+00 1.08D+00 1.27D+00 1.88D+00 CP: 1.97D+00 1.52D+00 E= -4347.28364454923 Delta-E= -0.000000016375 Rises=F Damp=F DIIS: error= 6.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28364454923 IErMin= 8 ErrMin= 6.95D-07 ErrMax= 6.95D-07 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 9.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-04-0.900D-02 0.354D-02 0.495D-01 0.161D-01-0.290D+00 Coeff-Com: 0.641D-01 0.117D+01 Coeff: 0.389D-04-0.900D-02 0.354D-02 0.495D-01 0.161D-01-0.290D+00 Coeff: 0.641D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=2.51D-05 DE=-1.64D-08 OVMax= 7.05D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.91D+00 CP: 2.06D+00 1.96D+00 1.31D+00 E= -4347.28364454945 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28364454945 IErMin= 9 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 9.95D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.146D-01-0.435D-02 0.546D-01 0.727D-01-0.208D+00 Coeff-Com: -0.247D+00 0.575D+00 0.772D+00 Coeff: 0.200D-03-0.146D-01-0.435D-02 0.546D-01 0.727D-01-0.208D+00 Coeff: -0.247D+00 0.575D+00 0.772D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=4.42D-05 DE=-2.22D-10 OVMax= 3.41D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 9.38D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.90D+00 CP: 2.11D+00 2.12D+00 1.71D+00 1.16D+00 E= -4347.28364454593 Delta-E= 0.000000003529 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28364454945 IErMin=10 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 9.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-04-0.516D-04-0.126D-02-0.560D-02 0.452D-02 0.492D-01 Coeff-Com: -0.568D-01-0.222D+00 0.642D-01 0.117D+01 Coeff: 0.338D-04-0.516D-04-0.126D-02-0.560D-02 0.452D-02 0.492D-01 Coeff: -0.568D-01-0.222D+00 0.642D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.86D-05 DE= 3.53D-09 OVMax= 2.56D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.90D+00 CP: 2.13D+00 2.22D+00 1.93D+00 1.58D+00 1.59D+00 E= -4347.28364454879 Delta-E= -0.000000002863 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28364454945 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-04 0.470D-02 0.162D-02-0.184D-01-0.213D-01 0.614D-01 Coeff-Com: 0.844D-01-0.182D+00-0.295D+00 0.962D-01 0.127D+01 Coeff: -0.619D-04 0.470D-02 0.162D-02-0.184D-01-0.213D-01 0.614D-01 Coeff: 0.844D-01-0.182D+00-0.295D+00 0.962D-01 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.53D-05 DE=-2.86D-09 OVMax= 2.19D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.89D+00 CP: 2.13D+00 2.30D+00 2.07D+00 1.81D+00 2.28D+00 CP: 1.83D+00 E= -4347.28364455094 Delta-E= -0.000000002150 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28364455094 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 8.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-05-0.497D-03 0.347D-03 0.362D-02 0.125D-02-0.261D-01 Coeff-Com: 0.137D-01 0.984D-01-0.446D-01-0.358D+00-0.201D-01 0.133D+01 Coeff: -0.393D-05-0.497D-03 0.347D-03 0.362D-02 0.125D-02-0.261D-01 Coeff: 0.137D-01 0.984D-01-0.446D-01-0.358D+00-0.201D-01 0.133D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=8.75D-06 DE=-2.15D-09 OVMax= 1.65D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.89D+00 CP: 2.13D+00 2.36D+00 2.15D+00 1.93D+00 2.66D+00 CP: 2.51D+00 1.93D+00 E= -4347.28364456112 Delta-E= -0.000000010183 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28364456112 IErMin=13 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-04-0.179D-02-0.582D-03 0.699D-02 0.788D-02-0.224D-01 Coeff-Com: -0.336D-01 0.788D-01 0.820D-01 0.123D-02-0.534D+00 0.988D-01 Coeff-Com: 0.132D+01 Coeff: 0.242D-04-0.179D-02-0.582D-03 0.699D-02 0.788D-02-0.224D-01 Coeff: -0.336D-01 0.788D-01 0.820D-01 0.123D-02-0.534D+00 0.988D-01 Coeff: 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=9.10D-06 DE=-1.02D-08 OVMax= 1.10D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.88D+00 CP: 2.14D+00 2.39D+00 2.22D+00 1.97D+00 2.91D+00 CP: 2.97D+00 2.79D+00 1.82D+00 E= -4347.28364456118 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28364456118 IErMin=14 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 3.34D-13 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05 0.171D-03-0.116D-03-0.123D-02-0.620D-03 0.852D-02 Coeff-Com: -0.186D-02-0.342D-01-0.393D-02 0.161D+00 0.473D-02-0.452D+00 Coeff-Com: -0.111D+00 0.143D+01 Coeff: 0.183D-05 0.171D-03-0.116D-03-0.123D-02-0.620D-03 0.852D-02 Coeff: -0.186D-02-0.342D-01-0.393D-02 0.161D+00 0.473D-02-0.452D+00 Coeff: -0.111D+00 0.143D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=3.74D-06 DE=-5.46D-11 OVMax= 6.23D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.88D+00 CP: 2.14D+00 2.41D+00 2.25D+00 1.98D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.62D+00 1.93D+00 E= -4347.28364454282 Delta-E= 0.000000018354 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.28364456118 IErMin=15 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 9.07D-14 BMatP= 3.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-05 0.655D-03 0.173D-03-0.254D-02-0.292D-02 0.886D-02 Coeff-Com: 0.120D-01-0.329D-01-0.326D-01 0.276D-01 0.181D+00-0.882D-01 Coeff-Com: -0.485D+00 0.206D+00 0.121D+01 Coeff: -0.869D-05 0.655D-03 0.173D-03-0.254D-02-0.292D-02 0.886D-02 Coeff: 0.120D-01-0.329D-01-0.326D-01 0.276D-01 0.181D+00-0.882D-01 Coeff: -0.485D+00 0.206D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.58D-06 DE= 1.84D-08 OVMax= 3.13D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.36D-09 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.88D+00 CP: 2.13D+00 2.42D+00 2.27D+00 1.99D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.60D+00 1.63D+00 E= -4347.28364451848 Delta-E= 0.000000024342 Rises=F Damp=F DIIS: error= 7.83D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.28364456118 IErMin=16 ErrMin= 7.83D-09 ErrMax= 7.83D-09 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 9.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.547D-04 0.463D-04-0.783D-04-0.333D-03-0.354D-03 Coeff-Com: 0.158D-02 0.286D-02-0.335D-02-0.285D-01 0.187D-01 0.817D-01 Coeff-Com: -0.347D-01-0.234D+00 0.627D-01 0.113D+01 Coeff: -0.152D-05 0.547D-04 0.463D-04-0.783D-04-0.333D-03-0.354D-03 Coeff: 0.158D-02 0.286D-02-0.335D-02-0.285D-01 0.187D-01 0.817D-01 Coeff: -0.347D-01-0.234D+00 0.627D-01 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.29D-09 MaxDP=7.10D-07 DE= 2.43D-08 OVMax= 9.05D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.13D-09 CP: 1.00D+00 1.08D+00 1.08D+00 1.28D+00 1.88D+00 CP: 2.14D+00 2.42D+00 2.28D+00 1.98D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.80D+00 1.80D+00 CP: 1.39D+00 E= -4347.28364455501 Delta-E= -0.000000036533 Rises=F Damp=F DIIS: error= 3.03D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4347.28364456118 IErMin=17 ErrMin= 3.03D-09 ErrMax= 3.03D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 1.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.13D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.19D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.599D-06 0.159D-04-0.340D-04-0.520D-04-0.135D-03 0.106D-02 Coeff-Com: 0.114D-02-0.141D-02-0.112D-01 0.829D-02 0.366D-01-0.107D-01 Coeff-Com: -0.150D+00-0.796D-01 0.121D+01 Coeff: 0.599D-06 0.159D-04-0.340D-04-0.520D-04-0.135D-03 0.106D-02 Coeff: 0.114D-02-0.141D-02-0.112D-01 0.829D-02 0.366D-01-0.107D-01 Coeff: -0.150D+00-0.796D-01 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.17D-09 MaxDP=2.40D-07 DE=-3.65D-08 OVMax= 3.02D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28364456 A.U. after 17 cycles Convg = 0.2174D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635012213199D+03 PE=-4.110611452792D+04 EE= 1.928509071075D+04 Leave Link 502 at Tue Jul 29 20:28:43 2008, MaxMem= 1009254400 cpu: 10090.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95234. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 20:30:52 2008, MaxMem= 1009254400 cpu: 231.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 20:31:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 20:51:29 2008, MaxMem= 1009254400 cpu: 2418.7 (Enter /share/apps//g03/l716.exe) Dipole =-2.55795385D-12 1.30739863D-12-4.04511372D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000768921 2 47 -0.002546250 -0.006668704 -0.000399056 3 47 -0.002546250 0.006668704 -0.000399056 4 47 0.002546250 -0.006668704 -0.000399056 5 47 0.002546250 0.006668704 -0.000399056 6 47 0.000050734 -0.000051634 -0.001967090 7 47 -0.001008245 0.000000000 0.001261792 8 47 0.000050734 0.000051634 -0.001967090 9 47 0.000000000 -0.001730454 0.000981272 10 47 0.000000000 0.000000000 0.005563605 11 47 0.000000000 0.001730454 0.000981272 12 47 -0.000050734 -0.000051634 -0.001967090 13 47 0.001008245 0.000000000 0.001261792 14 47 -0.000050734 0.000051634 -0.001967090 15 47 0.002165709 -0.000261598 -0.000820893 16 47 0.003610689 -0.002953735 -0.001384169 17 47 -0.003610689 -0.002953735 -0.001384169 18 47 -0.002165709 -0.000261598 -0.000820893 19 47 0.002403130 0.001104559 -0.000381571 20 47 0.005067400 0.000642666 0.002248115 21 47 -0.005067400 0.000642666 0.002248115 22 47 -0.002403130 0.001104559 -0.000381571 23 47 0.002403130 -0.001104559 -0.000381571 24 47 0.005067400 -0.000642666 0.002248115 25 47 -0.005067400 -0.000642666 0.002248115 26 47 -0.002403130 -0.001104559 -0.000381571 27 47 0.002165709 0.000261598 -0.000820893 28 47 0.003610689 0.002953735 -0.001384169 29 47 -0.003610689 0.002953735 -0.001384169 30 47 -0.002165709 0.000261598 -0.000820893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006668704 RMS 0.002436341 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000769( 61) 2 Ag -0.002546( 2) -0.006669( 32) -0.000399( 62) 3 Ag -0.002546( 3) 0.006669( 33) -0.000399( 63) 4 Ag 0.002546( 4) -0.006669( 34) -0.000399( 64) 5 Ag 0.002546( 5) 0.006669( 35) -0.000399( 65) 6 Ag 0.000051( 6) -0.000052( 36) -0.001967( 66) 7 Ag -0.001008( 7) 0.000000( 37) 0.001262( 67) 8 Ag 0.000051( 8) 0.000052( 38) -0.001967( 68) 9 Ag 0.000000( 9) -0.001730( 39) 0.000981( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005564( 70) 11 Ag 0.000000( 11) 0.001730( 41) 0.000981( 71) 12 Ag -0.000051( 12) -0.000052( 42) -0.001967( 72) 13 Ag 0.001008( 13) 0.000000( 43) 0.001262( 73) 14 Ag -0.000051( 14) 0.000052( 44) -0.001967( 74) 15 Ag 0.002166( 15) -0.000262( 45) -0.000821( 75) 16 Ag 0.003611( 16) -0.002954( 46) -0.001384( 76) 17 Ag -0.003611( 17) -0.002954( 47) -0.001384( 77) 18 Ag -0.002166( 18) -0.000262( 48) -0.000821( 78) 19 Ag 0.002403( 19) 0.001105( 49) -0.000382( 79) 20 Ag 0.005067( 20) 0.000643( 50) 0.002248( 80) 21 Ag -0.005067( 21) 0.000643( 51) 0.002248( 81) 22 Ag -0.002403( 22) 0.001105( 52) -0.000382( 82) 23 Ag 0.002403( 23) -0.001105( 53) -0.000382( 83) 24 Ag 0.005067( 24) -0.000643( 54) 0.002248( 84) 25 Ag -0.005067( 25) -0.000643( 55) 0.002248( 85) 26 Ag -0.002403( 26) -0.001105( 56) -0.000382( 86) 27 Ag 0.002166( 27) 0.000262( 57) -0.000821( 87) 28 Ag 0.003611( 28) 0.002954( 58) -0.001384( 88) 29 Ag -0.003611( 29) 0.002954( 59) -0.001384( 89) 30 Ag -0.002166( 30) 0.000262( 60) -0.000821( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006668704 RMS 0.002436341 Leave Link 716 at Tue Jul 29 20:51:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 36 37 38 39 Trust test= 1.10D+00 RLast= 8.01D-02 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.92954 x 0.97535 0.56318 b -1.19768 -0.33421 1.71322 y -2.38628 -1.36489 0.27271 4.00982 d 0.41309 -0.05672 -1.53651 0.67814 2.03518 c 1.32776 0.71999 -0.09888 -2.28330 -0.35299 c c 1.36011 Eigenvalues --- 0.00621 0.06923 0.21767 0.71208 3.86599 Eigenvalues --- 7.73987 RFO step: Lambda=-2.28010312D-05. Quartic linear search produced a step of 0.23143. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90630 -0.00484 -0.00027 0.00021 -0.00006 2.90624 x 4.21640 -0.00160 -0.00586 -0.00895 -0.01481 4.20160 b 5.88565 0.00548 0.00150 -0.00011 0.00139 5.88703 y 8.38160 0.00218 -0.01047 -0.00369 -0.01417 8.36744 d 8.79236 -0.00541 0.00201 -0.00239 -0.00038 8.79198 c 12.47993 -0.00135 -0.01391 -0.00301 -0.01693 12.46300 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 0.016927 0.001800 NO RMS Displacement 0.010867 0.001200 NO Predicted change in Energy=-1.223067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 20:52:03 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.537918 -1.537918 2.223390 3 3 Ag 0 -1.537918 1.537918 2.223390 4 4 Ag 0 1.537918 -1.537918 2.223390 5 5 Ag 0 1.537918 1.537918 2.223390 6 6 Ag 0 -3.115284 -3.115284 4.427857 7 7 Ag 0 -3.115284 0.000000 4.427857 8 8 Ag 0 -3.115284 3.115284 4.427857 9 9 Ag 0 0.000000 -3.115284 4.427857 10 10 Ag 0 0.000000 0.000000 4.427857 11 11 Ag 0 0.000000 3.115284 4.427857 12 12 Ag 0 3.115284 -3.115284 4.427857 13 13 Ag 0 3.115284 0.000000 4.427857 14 14 Ag 0 3.115284 3.115284 4.427857 15 15 Ag 0 -4.652513 -4.652513 6.595137 16 16 Ag 0 -1.537918 -4.652513 6.595137 17 17 Ag 0 1.537918 -4.652513 6.595137 18 18 Ag 0 4.652513 -4.652513 6.595137 19 19 Ag 0 -4.652513 -1.537918 6.595137 20 20 Ag 0 -1.537918 -1.537918 6.595137 21 21 Ag 0 1.537918 -1.537918 6.595137 22 22 Ag 0 4.652513 -1.537918 6.595137 23 23 Ag 0 -4.652513 1.537918 6.595137 24 24 Ag 0 -1.537918 1.537918 6.595137 25 25 Ag 0 1.537918 1.537918 6.595137 26 26 Ag 0 4.652513 1.537918 6.595137 27 27 Ag 0 -4.652513 4.652513 6.595137 28 28 Ag 0 -1.537918 4.652513 6.595137 29 29 Ag 0 1.537918 4.652513 6.595137 30 30 Ag 0 4.652513 4.652513 6.595137 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.537918 -1.537918 2.223390 3 47 10471001 -1.537918 1.537918 2.223390 4 47 10471001 1.537918 -1.537918 2.223390 5 47 10471001 1.537918 1.537918 2.223390 6 47 10471001 -3.115284 -3.115284 4.427857 7 47 10471001 -3.115284 0.000000 4.427857 8 47 10471001 -3.115284 3.115284 4.427857 9 47 10471001 0.000000 -3.115284 4.427857 10 47 10471001 0.000000 0.000000 4.427857 11 47 10471001 0.000000 3.115284 4.427857 12 47 10471001 3.115284 -3.115284 4.427857 13 47 10471001 3.115284 0.000000 4.427857 14 47 10471001 3.115284 3.115284 4.427857 15 47 10471001 -4.652513 -4.652513 6.595137 16 47 10471001 -1.537918 -4.652513 6.595137 17 47 10471001 1.537918 -4.652513 6.595137 18 47 10471001 4.652513 -4.652513 6.595137 19 47 10471001 -4.652513 -1.537918 6.595137 20 47 10471001 -1.537918 -1.537918 6.595137 21 47 10471001 1.537918 -1.537918 6.595137 22 47 10471001 4.652513 -1.537918 6.595137 23 47 10471001 -4.652513 1.537918 6.595137 24 47 10471001 -1.537918 1.537918 6.595137 25 47 10471001 1.537918 1.537918 6.595137 26 47 10471001 4.652513 1.537918 6.595137 27 47 10471001 -4.652513 4.652513 6.595137 28 47 10471001 -1.537918 4.652513 6.595137 29 47 10471001 1.537918 4.652513 6.595137 30 47 10471001 4.652513 4.652513 6.595137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.110280 0.000000 3 Ag 3.110280 3.075836 0.000000 4 Ag 3.110280 3.075836 4.349889 0.000000 5 Ag 3.110280 4.349889 3.075836 3.075836 0.000000 6 Ag 6.246271 3.136215 5.385169 5.385169 6.940046 7 Ag 5.413955 3.116561 3.116561 5.373747 5.373747 8 Ag 6.246271 5.385169 3.136215 6.940046 5.385169 9 Ag 5.413955 3.116561 5.373747 3.116561 5.373747 10 Ag 4.427857 3.096782 3.096782 3.096782 3.096782 11 Ag 5.413955 5.373747 3.116561 5.373747 3.116561 12 Ag 6.246271 5.385169 6.940046 3.136215 5.385169 13 Ag 5.413955 5.373747 5.373747 3.116561 3.116561 14 Ag 6.246271 6.940046 5.385169 5.385169 3.136215 15 Ag 9.315985 6.205931 8.193553 8.193553 9.785450 16 Ag 8.216258 5.367763 7.578496 6.186570 8.178898 17 Ag 8.216258 6.186570 8.178898 5.367763 7.578496 18 Ag 9.315985 8.193553 9.785450 6.205931 8.193553 19 Ag 8.216258 5.367763 6.186570 7.578496 8.178898 20 Ag 6.944510 4.371748 5.345366 5.345366 6.167147 21 Ag 6.944510 5.345366 6.167147 4.371748 5.345366 22 Ag 8.216258 7.578496 8.178898 5.367763 6.186570 23 Ag 8.216258 6.186570 5.367763 8.178898 7.578496 24 Ag 6.944510 5.345366 4.371748 6.167147 5.345366 25 Ag 6.944510 6.167147 5.345366 5.345366 4.371748 26 Ag 8.216258 8.178898 7.578496 6.186570 5.367763 27 Ag 9.315985 8.193553 6.205931 9.785450 8.193553 28 Ag 8.216258 7.578496 5.367763 8.178898 6.186570 29 Ag 8.216258 8.178898 6.186570 7.578496 5.367763 30 Ag 9.315985 9.785450 8.193553 8.193553 6.205931 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.115284 0.000000 8 Ag 6.230567 3.115284 0.000000 9 Ag 3.115284 4.405676 6.965986 0.000000 10 Ag 4.405676 3.115284 4.405676 3.115284 0.000000 11 Ag 6.965986 4.405676 3.115284 6.230567 3.115284 12 Ag 6.230567 6.965986 8.811353 3.115284 4.405676 13 Ag 6.965986 6.230567 6.965986 4.405676 3.115284 14 Ag 8.811353 6.965986 6.230567 6.965986 4.405676 15 Ag 3.069731 5.357803 8.209680 5.357803 6.927399 16 Ag 3.090026 5.369456 8.217290 3.070076 5.358001 17 Ag 5.358401 6.927861 9.310642 3.070076 5.358001 18 Ag 8.209680 9.310298 11.197072 5.357803 6.927399 19 Ag 3.090026 3.070076 5.358401 5.369456 5.358001 20 Ag 3.110188 3.090369 5.370053 3.090369 3.070421 21 Ag 5.370053 5.358599 6.928324 3.090369 3.070421 22 Ag 8.217290 8.209809 9.310642 5.369456 5.358001 23 Ag 5.358401 3.070076 3.090026 6.927861 5.358001 24 Ag 5.370053 3.090369 3.110188 5.358599 3.070421 25 Ag 6.928324 5.358599 5.370053 5.358599 3.070421 26 Ag 9.310642 8.209809 8.217290 6.927861 5.358001 27 Ag 8.209680 5.357803 3.069731 9.310298 6.927399 28 Ag 8.217290 5.369456 3.090026 8.209809 5.358001 29 Ag 9.310642 6.927861 5.358401 8.209809 5.358001 30 Ag 11.197072 9.310298 8.209680 9.310298 6.927399 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.965986 0.000000 13 Ag 4.405676 3.115284 0.000000 14 Ag 3.115284 6.230567 3.115284 0.000000 15 Ag 9.310298 8.209680 9.310298 11.197072 0.000000 16 Ag 8.209809 5.358401 6.927861 9.310642 3.114595 17 Ag 8.209809 3.090026 5.369456 8.217290 6.190431 18 Ag 9.310298 3.069731 5.357803 8.209680 9.305026 19 Ag 6.927861 8.217290 8.209809 9.310642 3.114595 20 Ag 5.358599 5.370053 5.358599 6.928324 4.404702 21 Ag 5.358599 3.110188 3.090369 5.370053 6.929800 22 Ag 6.927861 3.090026 3.070076 5.358401 9.812451 23 Ag 5.369456 9.310642 8.209809 8.217290 6.190431 24 Ag 3.090369 6.928324 5.358599 5.370053 6.929800 25 Ag 3.090369 5.370053 3.090369 3.110188 8.754591 26 Ag 5.369456 5.358401 3.070076 3.090026 11.176088 27 Ag 5.357803 11.197072 9.310298 8.209680 9.305026 28 Ag 3.070076 9.310642 6.927861 5.358401 9.812451 29 Ag 3.070076 8.217290 5.369456 3.090026 11.176088 30 Ag 5.357803 8.209680 5.357803 3.069731 13.159293 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.075836 0.000000 18 Ag 6.190431 3.114595 0.000000 19 Ag 4.404702 6.929800 9.812451 0.000000 20 Ag 3.114595 4.377381 6.929800 3.114595 0.000000 21 Ag 4.377381 3.114595 4.404702 6.190431 3.075836 22 Ag 6.929800 4.404702 3.114595 9.305026 6.190431 23 Ag 6.929800 8.754591 11.176088 3.075836 4.377381 24 Ag 6.190431 6.912467 8.754591 4.377381 3.075836 25 Ag 6.912467 6.190431 6.929800 6.912467 4.349889 26 Ag 8.754591 6.929800 6.190431 9.800218 6.912467 27 Ag 9.812451 11.176088 13.159293 6.190431 6.929800 28 Ag 9.305026 9.800218 11.176088 6.929800 6.190431 29 Ag 9.800218 9.305026 9.812451 8.754591 6.912467 30 Ag 11.176088 9.812451 9.305026 11.176088 8.754591 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.114595 0.000000 23 Ag 6.912467 9.800218 0.000000 24 Ag 4.349889 6.912467 3.114595 0.000000 25 Ag 3.075836 4.377381 6.190431 3.075836 0.000000 26 Ag 4.377381 3.075836 9.305026 6.190431 3.114595 27 Ag 8.754591 11.176088 3.114595 4.404702 6.929800 28 Ag 6.912467 8.754591 4.404702 3.114595 4.377381 29 Ag 6.190431 6.929800 6.929800 4.377381 3.114595 30 Ag 6.929800 6.190431 9.812451 6.929800 4.404702 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.812451 0.000000 28 Ag 6.929800 3.114595 0.000000 29 Ag 4.404702 6.190431 3.075836 0.000000 30 Ag 3.114595 9.305026 6.190431 3.114595 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.142215 2 47 10471001 1.537918 1.537918 2.918826 3 47 10471001 -1.537918 1.537918 2.918826 4 47 10471001 1.537918 -1.537918 2.918826 5 47 10471001 -1.537918 -1.537918 2.918826 6 47 10471001 3.115284 3.115284 0.714359 7 47 10471001 0.000000 3.115284 0.714359 8 47 10471001 -3.115284 3.115284 0.714359 9 47 10471001 3.115284 0.000000 0.714359 10 47 10471001 0.000000 0.000000 0.714359 11 47 10471001 -3.115284 0.000000 0.714359 12 47 10471001 3.115284 -3.115284 0.714359 13 47 10471001 0.000000 -3.115284 0.714359 14 47 10471001 -3.115284 -3.115284 0.714359 15 47 10471001 4.652513 4.652513 -1.452922 16 47 10471001 4.652513 1.537918 -1.452922 17 47 10471001 4.652513 -1.537918 -1.452922 18 47 10471001 4.652513 -4.652513 -1.452922 19 47 10471001 1.537918 4.652513 -1.452922 20 47 10471001 1.537918 1.537918 -1.452922 21 47 10471001 1.537918 -1.537918 -1.452922 22 47 10471001 1.537918 -4.652513 -1.452922 23 47 10471001 -1.537918 4.652513 -1.452922 24 47 10471001 -1.537918 1.537918 -1.452922 25 47 10471001 -1.537918 -1.537918 -1.452922 26 47 10471001 -1.537918 -4.652513 -1.452922 27 47 10471001 -4.652513 4.652513 -1.452922 28 47 10471001 -4.652513 1.537918 -1.452922 29 47 10471001 -4.652513 -1.537918 -1.452922 30 47 10471001 -4.652513 -4.652513 -1.452922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131803 0.0131803 0.0090988 Leave Link 202 at Tue Jul 29 20:52:14 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15840.5575304017 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 20:52:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95242. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 20:53:51 2008, MaxMem= 1009254400 cpu: 147.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 20:54:02 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?F) (?K) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Tue Jul 29 20:54:23 2008, MaxMem= 1009254400 cpu: 20.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28366409696 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28366409696 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 4.15D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=1.68D-02 OVMax= 4.24D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 1.00D+00 E= -4347.28366655678 Delta-E= -0.000002459823 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28366655678 IErMin= 2 ErrMin= 9.66D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 4.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.102D+01 Coeff: -0.242D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.87D-03 DE=-2.46D-06 OVMax= 2.02D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.44D-06 CP: 1.00D+00 9.27D-01 E= -4347.28366672802 Delta-E= -0.000000171240 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28366672802 IErMin= 3 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.275D+00 0.738D+00 Coeff: -0.132D-01 0.275D+00 0.738D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=3.93D-04 DE=-1.71D-07 OVMax= 1.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 9.19D-01 1.10D+00 E= -4347.28366676679 Delta-E= -0.000000038770 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28366676679 IErMin= 4 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-03-0.133D+00 0.307D+00 0.825D+00 Coeff: 0.909D-03-0.133D+00 0.307D+00 0.825D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.44D-04 DE=-3.88D-08 OVMax= 9.60D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 1.00D+00 9.04D-01 1.27D+00 9.00D-01 E= -4347.28366680778 Delta-E= -0.000000040985 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28366680778 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 8.47D-10 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.984D-01-0.391D-01 0.266D+00 0.869D+00 Coeff: 0.268D-02-0.984D-01-0.391D-01 0.266D+00 0.869D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=7.62D-05 DE=-4.10D-08 OVMax= 6.73D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 9.00D-01 1.30D+00 1.06D+00 1.37D+00 E= -4347.28366682234 Delta-E= -0.000000014559 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28366682234 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.806D-01-0.613D-01-0.326D+00-0.352D+00 0.166D+01 Coeff: -0.122D-02 0.806D-01-0.613D-01-0.326D+00-0.352D+00 0.166D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=7.08D-05 DE=-1.46D-08 OVMax= 8.45D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 9.02D-01 1.29D+00 1.14D+00 1.90D+00 CP: 2.12D+00 E= -4347.28366684145 Delta-E= -0.000000019110 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28366684145 IErMin= 7 ErrMin= 5.50D-07 ErrMax= 5.50D-07 EMaxC= 1.00D-01 BMatC= 5.43D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.114D-02 0.279D-01 0.201D-01-0.108D+00-0.359D+00 Coeff-Com: 0.142D+01 Coeff: -0.190D-03 0.114D-02 0.279D-01 0.201D-01-0.108D+00-0.359D+00 Coeff: 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=3.25D-05 DE=-1.91D-08 OVMax= 5.83D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 9.31D-08 CP: 1.00D+00 9.03D-01 1.29D+00 1.17D+00 2.05D+00 CP: 2.81D+00 1.81D+00 E= -4347.28366685320 Delta-E= -0.000000011754 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28366685320 IErMin= 8 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 5.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.298D-01 0.259D-01 0.133D+00 0.926D-01-0.653D+00 Coeff-Com: 0.277D+00 0.115D+01 Coeff: 0.418D-03-0.298D-01 0.259D-01 0.133D+00 0.926D-01-0.653D+00 Coeff: 0.277D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.84D-05 DE=-1.18D-08 OVMax= 4.00D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 7.76D-08 CP: 1.00D+00 9.04D-01 1.28D+00 1.21D+00 2.09D+00 CP: 3.00D+00 2.44D+00 1.80D+00 E= -4347.28366685681 Delta-E= -0.000000003605 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28366685681 IErMin= 9 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 8.27D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.106D-01-0.295D-02 0.407D-01 0.645D-01-0.909D-01 Coeff-Com: -0.363D+00 0.292D+00 0.107D+01 Coeff: 0.215D-03-0.106D-01-0.295D-02 0.407D-01 0.645D-01-0.909D-01 Coeff: -0.363D+00 0.292D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.73D-05 DE=-3.61D-09 OVMax= 2.68D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 1.00D+00 9.05D-01 1.28D+00 1.22D+00 2.09D+00 CP: 3.00D+00 2.81D+00 2.42D+00 1.89D+00 E= -4347.28366683893 Delta-E= 0.000000017877 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28366685681 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 8.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-04 0.634D-02-0.106D-01-0.313D-01-0.901D-02 0.192D+00 Coeff-Com: -0.217D+00-0.377D+00 0.445D+00 0.100D+01 Coeff: -0.517D-04 0.634D-02-0.106D-01-0.313D-01-0.901D-02 0.192D+00 Coeff: -0.217D+00-0.377D+00 0.445D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=1.65D-05 DE= 1.79D-08 OVMax= 1.78D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 9.05D-01 1.28D+00 1.23D+00 2.10D+00 CP: 3.00D+00 3.00D+00 2.84D+00 2.57D+00 1.30D+00 E= -4347.28366684759 Delta-E= -0.000000008658 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28366685681 IErMin=11 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 9.67D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-04 0.409D-02 0.129D-02-0.144D-01-0.266D-01 0.316D-01 Coeff-Com: 0.165D+00-0.129D+00-0.444D+00 0.688D-02 0.141D+01 Coeff: -0.820D-04 0.409D-02 0.129D-02-0.144D-01-0.266D-01 0.316D-01 Coeff: 0.165D+00-0.129D+00-0.444D+00 0.688D-02 0.141D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=9.42D-06 DE=-8.66D-09 OVMax= 1.17D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 9.06D-01 1.28D+00 1.23D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.75D+00 CP: 2.24D+00 E= -4347.28366684930 Delta-E= -0.000000001717 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28366685681 IErMin=12 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 9.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-04-0.190D-02 0.239D-02 0.100D-01 0.245D-02-0.516D-01 Coeff-Com: 0.514D-01 0.930D-01-0.101D+00-0.264D+00-0.533D-03 0.126D+01 Coeff: 0.172D-04-0.190D-02 0.239D-02 0.100D-01 0.245D-02-0.516D-01 Coeff: 0.514D-01 0.930D-01-0.101D+00-0.264D+00-0.533D-03 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=3.55D-06 DE=-1.72D-09 OVMax= 4.83D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 9.06D-01 1.28D+00 1.24D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.94D+00 CP: 2.90D+00 1.61D+00 E= -4347.28366684934 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28366685681 IErMin=13 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 7.07D-14 BMatP= 2.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-04-0.185D-02 0.273D-03 0.732D-02 0.885D-02-0.244D-01 Coeff-Com: -0.328D-01 0.575D-01 0.120D+00-0.691D-01-0.395D+00 0.221D+00 Coeff-Com: 0.111D+01 Coeff: 0.327D-04-0.185D-02 0.273D-03 0.732D-02 0.885D-02-0.244D-01 Coeff: -0.328D-01 0.575D-01 0.120D+00-0.691D-01-0.395D+00 0.221D+00 Coeff: 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.73D-07 DE=-3.27D-11 OVMax= 1.64D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 6.78D-09 CP: 1.00D+00 9.06D-01 1.28D+00 1.24D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.97D+00 CP: 3.00D+00 1.81D+00 1.30D+00 E= -4347.28366685736 Delta-E= -0.000000008022 Rises=F Damp=F DIIS: error= 7.37D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28366685736 IErMin=14 ErrMin= 7.37D-09 ErrMax= 7.37D-09 EMaxC= 1.00D-01 BMatC= 1.81D-14 BMatP= 7.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-05 0.638D-03-0.799D-03-0.318D-02-0.881D-03 0.175D-01 Coeff-Com: -0.190D-01-0.256D-01 0.335D-01 0.730D-01-0.865D-02-0.349D+00 Coeff-Com: -0.201D-01 0.130D+01 Coeff: -0.664D-05 0.638D-03-0.799D-03-0.318D-02-0.881D-03 0.175D-01 Coeff: -0.190D-01-0.256D-01 0.335D-01 0.730D-01-0.865D-02-0.349D+00 Coeff: -0.201D-01 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=5.00D-07 DE=-8.02D-09 OVMax= 8.40D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28366686 A.U. after 14 cycles Convg = 0.6728D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635010952551D+03 PE=-4.110976839975D+04 EE= 1.928691624994D+04 Leave Link 502 at Tue Jul 29 22:05:33 2008, MaxMem= 1009254400 cpu: 8473.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95242. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 22:07:45 2008, MaxMem= 1009254400 cpu: 238.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 22:07:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jul 29 22:28:23 2008, MaxMem= 1009254400 cpu: 2414.0 (Enter /share/apps//g03/l716.exe) Dipole = 9.09494702D-13-5.96855898D-13-4.07842501D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000458325 2 47 -0.002588021 -0.006719923 -0.000300480 3 47 -0.002588021 0.006719923 -0.000300480 4 47 0.002588021 -0.006719923 -0.000300480 5 47 0.002588021 0.006719923 -0.000300480 6 47 0.000077841 -0.000017190 -0.002023372 7 47 -0.000976629 0.000000000 0.001198839 8 47 0.000077841 0.000017190 -0.002023372 9 47 0.000000000 -0.001697672 0.000914522 10 47 0.000000000 0.000000000 0.005502967 11 47 0.000000000 0.001697672 0.000914522 12 47 -0.000077841 -0.000017190 -0.002023372 13 47 0.000976629 0.000000000 0.001198839 14 47 -0.000077841 0.000017190 -0.002023372 15 47 0.002142348 -0.000291140 -0.000797689 16 47 0.003610276 -0.002980912 -0.001347404 17 47 -0.003610276 -0.002980912 -0.001347404 18 47 -0.002142348 -0.000291140 -0.000797689 19 47 0.002374276 0.001110825 -0.000346502 20 47 0.005059170 0.000642844 0.002268444 21 47 -0.005059170 0.000642844 0.002268444 22 47 -0.002374276 0.001110825 -0.000346502 23 47 0.002374276 -0.001110825 -0.000346502 24 47 0.005059170 -0.000642844 0.002268444 25 47 -0.005059170 -0.000642844 0.002268444 26 47 -0.002374276 -0.001110825 -0.000346502 27 47 0.002142348 0.000291140 -0.000797689 28 47 0.003610276 0.002980912 -0.001347404 29 47 -0.003610276 0.002980912 -0.001347404 30 47 -0.002142348 0.000291140 -0.000797689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719923 RMS 0.002439630 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000458( 61) 2 Ag -0.002588( 2) -0.006720( 32) -0.000300( 62) 3 Ag -0.002588( 3) 0.006720( 33) -0.000300( 63) 4 Ag 0.002588( 4) -0.006720( 34) -0.000300( 64) 5 Ag 0.002588( 5) 0.006720( 35) -0.000300( 65) 6 Ag 0.000078( 6) -0.000017( 36) -0.002023( 66) 7 Ag -0.000977( 7) 0.000000( 37) 0.001199( 67) 8 Ag 0.000078( 8) 0.000017( 38) -0.002023( 68) 9 Ag 0.000000( 9) -0.001698( 39) 0.000915( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005503( 70) 11 Ag 0.000000( 11) 0.001698( 41) 0.000915( 71) 12 Ag -0.000078( 12) -0.000017( 42) -0.002023( 72) 13 Ag 0.000977( 13) 0.000000( 43) 0.001199( 73) 14 Ag -0.000078( 14) 0.000017( 44) -0.002023( 74) 15 Ag 0.002142( 15) -0.000291( 45) -0.000798( 75) 16 Ag 0.003610( 16) -0.002981( 46) -0.001347( 76) 17 Ag -0.003610( 17) -0.002981( 47) -0.001347( 77) 18 Ag -0.002142( 18) -0.000291( 48) -0.000798( 78) 19 Ag 0.002374( 19) 0.001111( 49) -0.000347( 79) 20 Ag 0.005059( 20) 0.000643( 50) 0.002268( 80) 21 Ag -0.005059( 21) 0.000643( 51) 0.002268( 81) 22 Ag -0.002374( 22) 0.001111( 52) -0.000347( 82) 23 Ag 0.002374( 23) -0.001111( 53) -0.000347( 83) 24 Ag 0.005059( 24) -0.000643( 54) 0.002268( 84) 25 Ag -0.005059( 25) -0.000643( 55) 0.002268( 85) 26 Ag -0.002374( 26) -0.001111( 56) -0.000347( 86) 27 Ag 0.002142( 27) 0.000291( 57) -0.000798( 87) 28 Ag 0.003610( 28) 0.002981( 58) -0.001347( 88) 29 Ag -0.003610( 29) 0.002981( 59) -0.001347( 89) 30 Ag -0.002142( 30) 0.000291( 60) -0.000798( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006719923 RMS 0.002439630 Leave Link 716 at Tue Jul 29 22:28:35 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 34 36 37 38 39 40 Trust test= 1.82D+00 RLast= 2.66D-02 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.92906 x 0.92031 0.53460 b -1.19172 -0.26978 1.70016 y -2.44334 -1.35877 0.33610 4.05422 d 0.41428 -0.11787 -1.53184 0.61324 2.03860 c 1.25846 0.69165 -0.01822 -2.26686 -0.43071 c c 1.33452 Eigenvalues --- 0.00267 0.06937 0.21765 0.71201 3.85310 Eigenvalues --- 7.73636 RFO step: Lambda=-3.49308419D-05. Quartic linear search produced a step of 2.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90624 -0.00446 -0.00012 -0.00150 -0.00162 2.90463 x 4.20160 -0.00120 -0.02962 0.04928 0.01966 4.22126 b 5.88703 0.00511 0.00277 -0.00308 -0.00031 5.88672 y 8.36744 0.00164 -0.02834 0.04936 0.02103 8.38846 d 8.79198 -0.00498 -0.00077 -0.00364 -0.00441 8.78757 c 12.46300 -0.00089 -0.03385 0.05863 0.02478 12.48778 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.003551 0.000300 NO Maximum Displacement 0.024775 0.001800 NO RMS Displacement 0.015625 0.001200 NO Predicted change in Energy=-1.454807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 22:28:49 2008, MaxMem= 1009254400 cpu: 6.5 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.537063 -1.537063 2.233796 3 3 Ag 0 -1.537063 1.537063 2.233796 4 4 Ag 0 1.537063 -1.537063 2.233796 5 5 Ag 0 1.537063 1.537063 2.233796 6 6 Ag 0 -3.115119 -3.115119 4.438984 7 7 Ag 0 -3.115119 0.000000 4.438984 8 8 Ag 0 -3.115119 3.115119 4.438984 9 9 Ag 0 0.000000 -3.115119 4.438984 10 10 Ag 0 0.000000 0.000000 4.438984 11 11 Ag 0 0.000000 3.115119 4.438984 12 12 Ag 0 3.115119 -3.115119 4.438984 13 13 Ag 0 3.115119 0.000000 4.438984 14 14 Ag 0 3.115119 3.115119 4.438984 15 15 Ag 0 -4.650181 -4.650181 6.608248 16 16 Ag 0 -1.537063 -4.650181 6.608248 17 17 Ag 0 1.537063 -4.650181 6.608248 18 18 Ag 0 4.650181 -4.650181 6.608248 19 19 Ag 0 -4.650181 -1.537063 6.608248 20 20 Ag 0 -1.537063 -1.537063 6.608248 21 21 Ag 0 1.537063 -1.537063 6.608248 22 22 Ag 0 4.650181 -1.537063 6.608248 23 23 Ag 0 -4.650181 1.537063 6.608248 24 24 Ag 0 -1.537063 1.537063 6.608248 25 25 Ag 0 1.537063 1.537063 6.608248 26 26 Ag 0 4.650181 1.537063 6.608248 27 27 Ag 0 -4.650181 4.650181 6.608248 28 28 Ag 0 -1.537063 4.650181 6.608248 29 29 Ag 0 1.537063 4.650181 6.608248 30 30 Ag 0 4.650181 4.650181 6.608248 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.537063 -1.537063 2.233796 3 47 10471001 -1.537063 1.537063 2.233796 4 47 10471001 1.537063 -1.537063 2.233796 5 47 10471001 1.537063 1.537063 2.233796 6 47 10471001 -3.115119 -3.115119 4.438984 7 47 10471001 -3.115119 0.000000 4.438984 8 47 10471001 -3.115119 3.115119 4.438984 9 47 10471001 0.000000 -3.115119 4.438984 10 47 10471001 0.000000 0.000000 4.438984 11 47 10471001 0.000000 3.115119 4.438984 12 47 10471001 3.115119 -3.115119 4.438984 13 47 10471001 3.115119 0.000000 4.438984 14 47 10471001 3.115119 3.115119 4.438984 15 47 10471001 -4.650181 -4.650181 6.608248 16 47 10471001 -1.537063 -4.650181 6.608248 17 47 10471001 1.537063 -4.650181 6.608248 18 47 10471001 4.650181 -4.650181 6.608248 19 47 10471001 -4.650181 -1.537063 6.608248 20 47 10471001 -1.537063 -1.537063 6.608248 21 47 10471001 1.537063 -1.537063 6.608248 22 47 10471001 4.650181 -1.537063 6.608248 23 47 10471001 -4.650181 1.537063 6.608248 24 47 10471001 -1.537063 1.537063 6.608248 25 47 10471001 1.537063 1.537063 6.608248 26 47 10471001 4.650181 1.537063 6.608248 27 47 10471001 -4.650181 4.650181 6.608248 28 47 10471001 -1.537063 4.650181 6.608248 29 47 10471001 1.537063 4.650181 6.608248 30 47 10471001 4.650181 4.650181 6.608248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.116884 0.000000 3 Ag 3.116884 3.074126 0.000000 4 Ag 3.116884 3.074126 4.347470 0.000000 5 Ag 3.116884 4.347470 3.074126 3.074126 0.000000 6 Ag 6.254000 3.137416 5.384785 5.384785 6.938908 7 Ag 5.422965 3.116998 3.116998 5.372915 5.372915 8 Ag 6.254000 5.384785 3.137416 6.938908 5.384785 9 Ag 5.422965 3.116998 5.372915 3.116998 5.372915 10 Ag 4.438984 3.096446 3.096446 3.096446 3.096446 11 Ag 5.422965 5.372915 3.116998 5.372915 3.116998 12 Ag 6.254000 5.384785 6.938908 3.137416 5.384785 13 Ag 5.422965 5.372915 5.372915 3.116998 3.116998 14 Ag 6.254000 6.938908 5.384785 5.384785 3.137416 15 Ag 9.322945 6.206355 8.192028 8.192028 9.782627 16 Ag 8.225307 5.369109 7.577454 6.186888 8.177289 17 Ag 8.225307 6.186888 8.177289 5.369109 7.577454 18 Ag 9.322945 8.192028 9.782627 6.206355 8.192028 19 Ag 8.225307 5.369109 6.186888 7.577454 8.177289 20 Ag 6.956584 4.374452 5.346595 5.346595 6.167360 21 Ag 6.956584 5.346595 6.167360 4.374452 5.346595 22 Ag 8.225307 7.577454 8.177289 5.369109 6.186888 23 Ag 8.225307 6.186888 5.369109 8.177289 7.577454 24 Ag 6.956584 5.346595 4.374452 6.167360 5.346595 25 Ag 6.956584 6.167360 5.346595 5.346595 4.374452 26 Ag 8.225307 8.177289 7.577454 6.186888 5.369109 27 Ag 9.322945 8.192028 6.206355 9.782627 8.192028 28 Ag 8.225307 7.577454 5.369109 8.177289 6.186888 29 Ag 8.225307 8.177289 6.186888 7.577454 5.369109 30 Ag 9.322945 9.782627 8.192028 8.192028 6.206355 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.115119 0.000000 8 Ag 6.230238 3.115119 0.000000 9 Ag 3.115119 4.405444 6.965618 0.000000 10 Ag 4.405444 3.115119 4.405444 3.115119 0.000000 11 Ag 6.965618 4.405444 3.115119 6.230238 3.115119 12 Ag 6.230238 6.965618 8.810888 3.115119 4.405444 13 Ag 6.965618 6.230238 6.965618 4.405444 3.115119 14 Ag 8.810888 6.965618 6.230238 6.965618 4.405444 15 Ag 3.068963 5.355959 8.207436 5.355959 6.924888 16 Ag 3.090693 5.368440 8.215586 3.069964 5.356533 17 Ag 5.357697 6.926232 9.308511 3.069964 5.356533 18 Ag 8.207436 9.307511 11.193993 5.355959 6.924888 19 Ag 3.090693 3.069964 5.357697 5.368440 5.356533 20 Ag 3.112271 3.091687 5.370174 3.091687 3.070965 21 Ag 5.370174 5.358271 6.927575 3.091687 3.070965 22 Ag 8.215586 8.207810 9.308511 5.368440 5.356533 23 Ag 5.357697 3.069964 3.090693 6.926232 5.356533 24 Ag 5.370174 3.091687 3.112271 5.358271 3.070965 25 Ag 6.927575 5.358271 5.370174 5.358271 3.070965 26 Ag 9.308511 8.207810 8.215586 6.926232 5.356533 27 Ag 8.207436 5.355959 3.068963 9.307511 6.924888 28 Ag 8.215586 5.368440 3.090693 8.207810 5.356533 29 Ag 9.308511 6.926232 5.357697 8.207810 5.356533 30 Ag 11.193993 9.307511 8.207436 9.307511 6.924888 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.965618 0.000000 13 Ag 4.405444 3.115119 0.000000 14 Ag 3.115119 6.230238 3.115119 0.000000 15 Ag 9.307511 8.207436 9.307511 11.193993 0.000000 16 Ag 8.207810 5.357697 6.926232 9.308511 3.113118 17 Ag 8.207810 3.090693 5.368440 8.215586 6.187244 18 Ag 9.307511 3.068963 5.355959 8.207436 9.300362 19 Ag 6.926232 8.215586 8.207810 9.308511 3.113118 20 Ag 5.358271 5.370174 5.358271 6.927575 4.402614 21 Ag 5.358271 3.112271 3.091687 5.370174 6.926290 22 Ag 6.926232 3.090693 3.069964 5.357697 9.807560 23 Ag 5.368440 9.308511 8.207810 8.215586 6.187244 24 Ag 3.091687 6.927575 5.358271 5.370174 6.926290 25 Ag 3.091687 5.370174 3.091687 3.112271 8.750084 26 Ag 5.368440 5.357697 3.069964 3.090693 11.170439 27 Ag 5.355959 11.193993 9.307511 8.207436 9.300362 28 Ag 3.069964 9.308511 6.926232 5.357697 9.807560 29 Ag 3.069964 8.215586 5.368440 3.090693 11.170439 30 Ag 5.355959 8.207436 5.355959 3.068963 13.152697 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.074126 0.000000 18 Ag 6.187244 3.113118 0.000000 19 Ag 4.402614 6.926290 9.807560 0.000000 20 Ag 3.113118 4.375129 6.926290 3.113118 0.000000 21 Ag 4.375129 3.113118 4.402614 6.187244 3.074126 22 Ag 6.926290 4.402614 3.113118 9.300362 6.187244 23 Ag 6.926290 8.750084 11.170439 3.074126 4.375129 24 Ag 6.187244 6.908852 8.750084 4.375129 3.074126 25 Ag 6.908852 6.187244 6.926290 6.908852 4.347470 26 Ag 8.750084 6.926290 6.187244 9.795253 6.908852 27 Ag 9.807560 11.170439 13.152697 6.187244 6.926290 28 Ag 9.300362 9.795253 11.170439 6.926290 6.187244 29 Ag 9.795253 9.300362 9.807560 8.750084 6.908852 30 Ag 11.170439 9.807560 9.300362 11.170439 8.750084 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.113118 0.000000 23 Ag 6.908852 9.795253 0.000000 24 Ag 4.347470 6.908852 3.113118 0.000000 25 Ag 3.074126 4.375129 6.187244 3.074126 0.000000 26 Ag 4.375129 3.074126 9.300362 6.187244 3.113118 27 Ag 8.750084 11.170439 3.113118 4.402614 6.926290 28 Ag 6.908852 8.750084 4.402614 3.113118 4.375129 29 Ag 6.187244 6.926290 6.926290 4.375129 3.113118 30 Ag 6.926290 6.187244 9.807560 6.926290 4.402614 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.807560 0.000000 28 Ag 6.926290 3.113118 0.000000 29 Ag 4.402614 6.187244 3.074126 0.000000 30 Ag 3.113118 9.300362 6.187244 3.113118 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.153933 2 47 10471001 1.537063 1.537063 2.920138 3 47 10471001 -1.537063 1.537063 2.920138 4 47 10471001 1.537063 -1.537063 2.920138 5 47 10471001 -1.537063 -1.537063 2.920138 6 47 10471001 3.115119 3.115119 0.714949 7 47 10471001 0.000000 3.115119 0.714949 8 47 10471001 -3.115119 3.115119 0.714949 9 47 10471001 3.115119 0.000000 0.714949 10 47 10471001 0.000000 0.000000 0.714949 11 47 10471001 -3.115119 0.000000 0.714949 12 47 10471001 3.115119 -3.115119 0.714949 13 47 10471001 0.000000 -3.115119 0.714949 14 47 10471001 -3.115119 -3.115119 0.714949 15 47 10471001 4.650181 4.650181 -1.454314 16 47 10471001 4.650181 1.537063 -1.454314 17 47 10471001 4.650181 -1.537063 -1.454314 18 47 10471001 4.650181 -4.650181 -1.454314 19 47 10471001 1.537063 4.650181 -1.454314 20 47 10471001 1.537063 1.537063 -1.454314 21 47 10471001 1.537063 -1.537063 -1.454314 22 47 10471001 1.537063 -4.650181 -1.454314 23 47 10471001 -1.537063 4.650181 -1.454314 24 47 10471001 -1.537063 1.537063 -1.454314 25 47 10471001 -1.537063 -1.537063 -1.454314 26 47 10471001 -1.537063 -4.650181 -1.454314 27 47 10471001 -4.650181 4.650181 -1.454314 28 47 10471001 -4.650181 1.537063 -1.454314 29 47 10471001 -4.650181 -1.537063 -1.454314 30 47 10471001 -4.650181 -4.650181 -1.454314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131799 0.0131799 0.0091062 Leave Link 202 at Tue Jul 29 22:29:01 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15841.4315979662 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 29 22:29:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95238. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Tue Jul 29 22:30:39 2008, MaxMem= 1009254400 cpu: 151.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 22:30:51 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?F) (?K) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29642.5572489915 Leave Link 401 at Tue Jul 29 22:31:54 2008, MaxMem= 1009254400 cpu: 100.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28367260489 DIIS: error= 2.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28367260489 IErMin= 1 ErrMin= 2.77D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 6.01D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.76D-05 MaxDP=1.05D-02 OVMax= 7.16D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 6.74D-05 CP: 1.00D+00 E= -4347.28367703293 Delta-E= -0.000004428039 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28367703293 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 6.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.102D+01 Coeff: -0.211D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.06D-03 DE=-4.43D-06 OVMax= 3.29D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 9.09D-06 CP: 1.00D+00 1.04D+00 E= -4347.28367737241 Delta-E= -0.000000339485 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28367737241 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.397D+00 0.622D+00 Coeff: -0.194D-01 0.397D+00 0.622D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.17D-04 DE=-3.39D-07 OVMax= 1.59D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.05D+00 9.52D-01 E= -4347.28367749061 Delta-E= -0.000000118194 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28367749061 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 9.38D-09 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.171D+00 0.171D+00 0.998D+00 Coeff: 0.174D-02-0.171D+00 0.171D+00 0.998D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=3.21D-04 DE=-1.18D-07 OVMax= 2.16D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.04D+00 1.11D+00 1.13D+00 E= -4347.28367754949 Delta-E= -0.000000058888 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28367754949 IErMin= 5 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.978D-01-0.619D-01 0.285D+00 0.871D+00 Coeff: 0.300D-02-0.978D-01-0.619D-01 0.285D+00 0.871D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=6.07D-05 DE=-5.89D-08 OVMax= 1.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.04D+00 1.11D+00 1.32D+00 1.37D+00 E= -4347.28367756346 Delta-E= -0.000000013963 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28367756346 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-03 0.655D-01-0.422D-01-0.306D+00-0.191D+00 0.148D+01 Coeff: -0.705D-03 0.655D-01-0.422D-01-0.306D+00-0.191D+00 0.148D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=1.00D-04 DE=-1.40D-08 OVMax= 1.72D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 1.00D+00 1.04D+00 1.08D+00 1.47D+00 1.91D+00 CP: 2.13D+00 E= -4347.28367757305 Delta-E= -0.000000009597 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28367757305 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 5.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-03 0.357D-01 0.201D-01-0.103D+00-0.299D+00 0.809D-01 Coeff-Com: 0.127D+01 Coeff: -0.917D-03 0.357D-01 0.201D-01-0.103D+00-0.299D+00 0.809D-01 Coeff: 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=1.00D-04 DE=-9.60D-09 OVMax= 1.34D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.04D+00 1.06D+00 1.54D+00 2.18D+00 CP: 3.00D+00 1.97D+00 E= -4347.28367757309 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28367757309 IErMin= 8 ErrMin= 5.04D-07 ErrMax= 5.04D-07 EMaxC= 1.00D-01 BMatC= 8.33D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.431D-01 0.145D-01 0.196D+00 0.126D+00-0.735D+00 Coeff-Com: -0.189D+00 0.163D+01 Coeff: 0.621D-03-0.431D-01 0.145D-01 0.196D+00 0.126D+00-0.735D+00 Coeff: -0.189D+00 0.163D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=8.38D-05 DE=-3.64D-11 OVMax= 1.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.04D+00 1.05D+00 1.61D+00 2.35D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -4347.28367756551 Delta-E= 0.000000007578 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4347.28367757309 IErMin= 9 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 8.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.121D-01-0.410D-02 0.413D-01 0.712D-01-0.597D-01 Coeff-Com: -0.301D+00 0.111D+00 0.115D+01 Coeff: 0.281D-03-0.121D-01-0.410D-02 0.413D-01 0.712D-01-0.597D-01 Coeff: -0.301D+00 0.111D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=3.68D-05 DE= 7.58D-09 OVMax= 4.58D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.03D+00 1.05D+00 1.64D+00 2.38D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.36D+00 E= -4347.28367756332 Delta-E= 0.000000002194 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4347.28367757309 IErMin=10 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 9.27D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04 0.992D-02-0.760D-02-0.524D-01-0.624D-02 0.220D+00 Coeff-Com: -0.695D-01-0.523D+00 0.463D+00 0.965D+00 Coeff: -0.892D-04 0.992D-02-0.760D-02-0.524D-01-0.624D-02 0.220D+00 Coeff: -0.695D-01-0.523D+00 0.463D+00 0.965D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.46D-05 DE= 2.19D-09 OVMax= 2.68D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.03D+00 1.05D+00 1.65D+00 2.41D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.59D+00 1.58D+00 E= -4347.28367755414 Delta-E= 0.000000009175 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -4347.28367757309 IErMin=11 ErrMin= 9.58D-08 ErrMax= 9.58D-08 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 9.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.662D-02 0.288D-03-0.276D-01-0.270D-01 0.671D-01 Coeff-Com: 0.115D+00-0.181D+00-0.296D+00 0.254D+00 0.109D+01 Coeff: -0.122D-03 0.662D-02 0.288D-03-0.276D-01-0.270D-01 0.671D-01 Coeff: 0.115D+00-0.181D+00-0.296D+00 0.254D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.00D-05 DE= 9.17D-09 OVMax= 1.21D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.03D+00 1.05D+00 1.66D+00 2.41D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.64D+00 1.87D+00 CP: 1.45D+00 E= -4347.28367755731 Delta-E= -0.000000003165 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -4347.28367757309 IErMin=12 ErrMin= 5.46D-08 ErrMax= 5.46D-08 EMaxC= 1.00D-01 BMatC= 7.37D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04-0.783D-03 0.169D-02 0.638D-02-0.319D-02-0.390D-01 Coeff-Com: 0.356D-01 0.100D+00-0.184D+00-0.226D+00 0.266D+00 0.104D+01 Coeff: -0.132D-04-0.783D-03 0.169D-02 0.638D-02-0.319D-02-0.390D-01 Coeff: 0.356D-01 0.100D+00-0.184D+00-0.226D+00 0.266D+00 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=3.81D-06 DE=-3.17D-09 OVMax= 5.27D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.03D+00 1.05D+00 1.67D+00 2.42D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00 1.99D+00 CP: 1.87D+00 1.43D+00 E= -4347.28367752509 Delta-E= 0.000000032222 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -4347.28367757309 IErMin=13 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 7.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.197D-02 0.781D-04 0.828D-02 0.756D-02-0.219D-01 Coeff-Com: -0.293D-01 0.592D-01 0.664D-01-0.101D+00-0.303D+00 0.133D+00 Coeff-Com: 0.118D+01 Coeff: 0.344D-04-0.197D-02 0.781D-04 0.828D-02 0.756D-02-0.219D-01 Coeff: -0.293D-01 0.592D-01 0.664D-01-0.101D+00-0.303D+00 0.133D+00 Coeff: 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.35D-06 DE= 3.22D-08 OVMax= 2.82D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 5.95D-09 CP: 1.00D+00 1.03D+00 1.05D+00 1.67D+00 2.42D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.67D+00 2.05D+00 CP: 2.08D+00 1.79D+00 1.59D+00 E= -4347.28367754891 Delta-E= -0.000000023825 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -4347.28367757309 IErMin=14 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-06 0.465D-03-0.573D-03-0.284D-02 0.428D-03 0.137D-01 Coeff-Com: -0.655D-02-0.374D-01 0.561D-01 0.747D-01-0.696D-01-0.295D+00 Coeff-Com: -0.442D-01 0.131D+01 Coeff: -0.354D-06 0.465D-03-0.573D-03-0.284D-02 0.428D-03 0.137D-01 Coeff: -0.655D-02-0.374D-01 0.561D-01 0.747D-01-0.696D-01-0.295D+00 Coeff: -0.442D-01 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.12D-06 DE=-2.38D-08 OVMax= 1.35D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 3.53D-09 CP: 1.00D+00 1.03D+00 1.05D+00 1.67D+00 2.42D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00 2.05D+00 CP: 2.17D+00 1.97D+00 2.00D+00 1.65D+00 E= -4347.28367758446 Delta-E= -0.000000035547 Rises=F Damp=F DIIS: error= 8.57D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28367758446 IErMin=15 ErrMin= 8.57D-09 ErrMax= 8.57D-09 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 4.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.764D-03-0.215D-03-0.339D-02-0.226D-02 0.117D-01 Coeff-Com: 0.448D-02-0.272D-01-0.817D-03 0.452D-01 0.498D-01-0.863D-01 Coeff-Com: -0.296D+00 0.194D+00 0.111D+01 Coeff: -0.117D-04 0.764D-03-0.215D-03-0.339D-02-0.226D-02 0.117D-01 Coeff: 0.448D-02-0.272D-01-0.817D-03 0.452D-01 0.498D-01-0.863D-01 Coeff: -0.296D+00 0.194D+00 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=2.54D-07 DE=-3.55D-08 OVMax= 6.32D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28367758 A.U. after 15 cycles Convg = 0.4648D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635010914408D+03 PE=-4.111152088123D+04 EE= 1.928779469127D+04 Leave Link 502 at Tue Jul 29 23:46:41 2008, MaxMem= 1009254400 cpu: 8904.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95238. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 29 23:48:56 2008, MaxMem= 1009254400 cpu: 240.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 23:49:07 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 00:09:33 2008, MaxMem= 1009254400 cpu: 2416.1 (Enter /share/apps//g03/l716.exe) Dipole = 5.85487214D-12-2.78532752D-12-4.02233446D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000833537 2 47 -0.002603472 -0.006707204 -0.000358801 3 47 -0.002603472 0.006707204 -0.000358801 4 47 0.002603472 -0.006707204 -0.000358801 5 47 0.002603472 0.006707204 -0.000358801 6 47 0.000118986 0.000008412 -0.002015781 7 47 -0.000931079 0.000000000 0.001194406 8 47 0.000118986 -0.000008412 -0.002015781 9 47 0.000000000 -0.001668565 0.000926419 10 47 0.000000000 0.000000000 0.005537891 11 47 0.000000000 0.001668565 0.000926419 12 47 -0.000118986 0.000008412 -0.002015781 13 47 0.000931079 0.000000000 0.001194406 14 47 -0.000118986 -0.000008412 -0.002015781 15 47 0.002100898 -0.000328110 -0.000781780 16 47 0.003598249 -0.003002450 -0.001362777 17 47 -0.003598249 -0.003002450 -0.001362777 18 47 -0.002100898 -0.000328110 -0.000781780 19 47 0.002353237 0.001084899 -0.000357239 20 47 0.005052890 0.000624310 0.002223109 21 47 -0.005052890 0.000624310 0.002223109 22 47 -0.002353237 0.001084899 -0.000357239 23 47 0.002353237 -0.001084899 -0.000357239 24 47 0.005052890 -0.000624310 0.002223109 25 47 -0.005052890 -0.000624310 0.002223109 26 47 -0.002353237 -0.001084899 -0.000357239 27 47 0.002100898 0.000328110 -0.000781780 28 47 0.003598249 0.003002450 -0.001362777 29 47 -0.003598249 0.003002450 -0.001362777 30 47 -0.002100898 0.000328110 -0.000781780 ------------------------------------------------------------------- Cartesian Forces: Max 0.006707204 RMS 0.002435274 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000834( 61) 2 Ag -0.002603( 2) -0.006707( 32) -0.000359( 62) 3 Ag -0.002603( 3) 0.006707( 33) -0.000359( 63) 4 Ag 0.002603( 4) -0.006707( 34) -0.000359( 64) 5 Ag 0.002603( 5) 0.006707( 35) -0.000359( 65) 6 Ag 0.000119( 6) 0.000008( 36) -0.002016( 66) 7 Ag -0.000931( 7) 0.000000( 37) 0.001194( 67) 8 Ag 0.000119( 8) -0.000008( 38) -0.002016( 68) 9 Ag 0.000000( 9) -0.001669( 39) 0.000926( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005538( 70) 11 Ag 0.000000( 11) 0.001669( 41) 0.000926( 71) 12 Ag -0.000119( 12) 0.000008( 42) -0.002016( 72) 13 Ag 0.000931( 13) 0.000000( 43) 0.001194( 73) 14 Ag -0.000119( 14) -0.000008( 44) -0.002016( 74) 15 Ag 0.002101( 15) -0.000328( 45) -0.000782( 75) 16 Ag 0.003598( 16) -0.003002( 46) -0.001363( 76) 17 Ag -0.003598( 17) -0.003002( 47) -0.001363( 77) 18 Ag -0.002101( 18) -0.000328( 48) -0.000782( 78) 19 Ag 0.002353( 19) 0.001085( 49) -0.000357( 79) 20 Ag 0.005053( 20) 0.000624( 50) 0.002223( 80) 21 Ag -0.005053( 21) 0.000624( 51) 0.002223( 81) 22 Ag -0.002353( 22) 0.001085( 52) -0.000357( 82) 23 Ag 0.002353( 23) -0.001085( 53) -0.000357( 83) 24 Ag 0.005053( 24) -0.000624( 54) 0.002223( 84) 25 Ag -0.005053( 25) -0.000624( 55) 0.002223( 85) 26 Ag -0.002353( 26) -0.001085( 56) -0.000357( 86) 27 Ag 0.002101( 27) 0.000328( 57) -0.000782( 87) 28 Ag 0.003598( 28) 0.003002( 58) -0.001363( 88) 29 Ag -0.003598( 29) 0.003002( 59) -0.001363( 89) 30 Ag -0.002101( 30) 0.000328( 60) -0.000782( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006707204 RMS 0.002435274 Leave Link 716 at Wed Jul 30 00:09:44 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 34 36 37 38 39 40 41 Trust test= 7.37D-01 RLast= 3.83D-02 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.82825 x 1.02771 0.61259 b -1.09691 -0.39834 1.61470 y -2.25516 -1.35287 0.13015 3.92491 d 0.22105 -0.02515 -1.33426 0.85232 1.73691 c 1.43183 0.77863 -0.21926 -2.29893 -0.25923 c c 1.41975 Eigenvalues --- -0.00063 0.06842 0.21689 0.70854 3.48625 Eigenvalues --- 7.65763 RFO step: Lambda=-7.80192445D-04. Quartic linear search produced a step of 0.52844. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90463 -0.00420 -0.00085 -0.00633 -0.00718 2.89744 x 4.22126 -0.00144 0.01039 0.03885 0.04925 4.27051 b 5.88672 0.00469 -0.00016 -0.00640 -0.00657 5.88016 y 8.38846 0.00172 0.01111 0.05547 0.06659 8.45505 d 8.78757 -0.00449 -0.00233 -0.02041 -0.02274 8.76483 c 12.48778 -0.00111 0.01309 0.07011 0.08320 12.57098 Item Value Threshold Converged? Maximum Force 0.004690 0.000450 NO RMS Force 0.003318 0.000300 NO Maximum Displacement 0.083201 0.001800 NO RMS Displacement 0.048978 0.001200 NO Predicted change in Energy=-5.557053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 00:10:15 2008, MaxMem= 1009254400 cpu: 36.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533262 -1.533262 2.259856 3 3 Ag 0 -1.533262 1.533262 2.259856 4 4 Ag 0 1.533262 -1.533262 2.259856 5 5 Ag 0 1.533262 1.533262 2.259856 6 6 Ag 0 -3.111644 -3.111644 4.474220 7 7 Ag 0 -3.111644 0.000000 4.474220 8 8 Ag 0 -3.111644 3.111644 4.474220 9 9 Ag 0 0.000000 -3.111644 4.474220 10 10 Ag 0 0.000000 0.000000 4.474220 11 11 Ag 0 0.000000 3.111644 4.474220 12 12 Ag 0 3.111644 -3.111644 4.474220 13 13 Ag 0 3.111644 0.000000 4.474220 14 14 Ag 0 3.111644 3.111644 4.474220 15 15 Ag 0 -4.638148 -4.638148 6.652276 16 16 Ag 0 -1.533262 -4.638148 6.652276 17 17 Ag 0 1.533262 -4.638148 6.652276 18 18 Ag 0 4.638148 -4.638148 6.652276 19 19 Ag 0 -4.638148 -1.533262 6.652276 20 20 Ag 0 -1.533262 -1.533262 6.652276 21 21 Ag 0 1.533262 -1.533262 6.652276 22 22 Ag 0 4.638148 -1.533262 6.652276 23 23 Ag 0 -4.638148 1.533262 6.652276 24 24 Ag 0 -1.533262 1.533262 6.652276 25 25 Ag 0 1.533262 1.533262 6.652276 26 26 Ag 0 4.638148 1.533262 6.652276 27 27 Ag 0 -4.638148 4.638148 6.652276 28 28 Ag 0 -1.533262 4.638148 6.652276 29 29 Ag 0 1.533262 4.638148 6.652276 30 30 Ag 0 4.638148 4.638148 6.652276 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533262 -1.533262 2.259856 3 47 10471001 -1.533262 1.533262 2.259856 4 47 10471001 1.533262 -1.533262 2.259856 5 47 10471001 1.533262 1.533262 2.259856 6 47 10471001 -3.111644 -3.111644 4.474220 7 47 10471001 -3.111644 0.000000 4.474220 8 47 10471001 -3.111644 3.111644 4.474220 9 47 10471001 0.000000 -3.111644 4.474220 10 47 10471001 0.000000 0.000000 4.474220 11 47 10471001 0.000000 3.111644 4.474220 12 47 10471001 3.111644 -3.111644 4.474220 13 47 10471001 3.111644 0.000000 4.474220 14 47 10471001 3.111644 3.111644 4.474220 15 47 10471001 -4.638148 -4.638148 6.652276 16 47 10471001 -1.533262 -4.638148 6.652276 17 47 10471001 1.533262 -4.638148 6.652276 18 47 10471001 4.638148 -4.638148 6.652276 19 47 10471001 -4.638148 -1.533262 6.652276 20 47 10471001 -1.533262 -1.533262 6.652276 21 47 10471001 1.533262 -1.533262 6.652276 22 47 10471001 4.638148 -1.533262 6.652276 23 47 10471001 -4.638148 1.533262 6.652276 24 47 10471001 -1.533262 1.533262 6.652276 25 47 10471001 1.533262 1.533262 6.652276 26 47 10471001 4.638148 1.533262 6.652276 27 47 10471001 -4.638148 4.638148 6.652276 28 47 10471001 -1.533262 4.638148 6.652276 29 47 10471001 1.533262 4.638148 6.652276 30 47 10471001 4.638148 4.638148 6.652276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.131889 0.000000 3 Ag 3.131889 3.066523 0.000000 4 Ag 3.131889 3.066523 4.336719 0.000000 5 Ag 3.131889 4.336719 3.066523 3.066523 0.000000 6 Ag 6.275612 3.144200 5.382365 5.382365 6.932078 7 Ag 5.449860 3.121793 3.121793 5.369306 5.369306 8 Ag 6.275612 5.382365 3.144200 6.932078 5.382365 9 Ag 5.449860 3.121793 5.369306 3.121793 5.369306 10 Ag 4.474220 3.099224 3.099224 3.099224 3.099224 11 Ag 5.449860 5.369306 3.121793 5.369306 3.121793 12 Ag 6.275612 5.382365 6.932078 3.144200 5.382365 13 Ag 5.449860 5.369306 5.369306 3.121793 3.121793 14 Ag 6.275612 6.932078 5.382365 5.382365 3.144200 15 Ag 9.342249 6.210797 8.186573 8.186573 9.770668 16 Ag 8.253247 5.379003 7.574936 6.191707 8.172100 17 Ag 8.253247 6.191707 8.172100 5.379003 7.574936 18 Ag 9.342249 8.186573 9.770668 6.210797 8.186573 19 Ag 8.253247 5.379003 6.191707 7.574936 8.172100 20 Ag 6.996753 4.392420 5.356951 5.356951 6.172559 21 Ag 6.996753 5.356951 6.172559 4.392420 5.356951 22 Ag 8.253247 7.574936 8.172100 5.379003 6.191707 23 Ag 8.253247 6.191707 5.379003 8.172100 7.574936 24 Ag 6.996753 5.356951 4.392420 6.172559 5.356951 25 Ag 6.996753 6.172559 5.356951 5.356951 4.392420 26 Ag 8.253247 8.172100 7.574936 6.191707 5.379003 27 Ag 9.342249 8.186573 6.210797 9.770668 8.186573 28 Ag 8.253247 7.574936 5.379003 8.172100 6.191707 29 Ag 8.253247 8.172100 6.191707 7.574936 5.379003 30 Ag 9.342249 9.770668 8.186573 8.186573 6.210797 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.111644 0.000000 8 Ag 6.223288 3.111644 0.000000 9 Ag 3.111644 4.400529 6.957848 0.000000 10 Ag 4.400529 3.111644 4.400529 3.111644 0.000000 11 Ag 6.957848 4.400529 3.111644 6.223288 3.111644 12 Ag 6.223288 6.957848 8.801059 3.111644 4.400529 13 Ag 6.957848 6.223288 6.957848 4.400529 3.111644 14 Ag 8.801059 6.957848 6.223288 6.957848 4.400529 15 Ag 3.066653 5.346640 8.193499 5.346640 6.911495 16 Ag 3.092804 5.361683 8.203323 3.070022 5.348574 17 Ag 5.352503 6.916032 9.293996 3.070022 5.348574 18 Ag 8.193499 9.290621 11.174189 5.346640 6.911495 19 Ag 3.092804 3.070022 5.352503 5.361683 5.348574 20 Ag 3.118736 3.096145 5.367529 3.096145 3.073387 21 Ag 5.367529 5.354435 6.920566 3.096145 3.073387 22 Ag 8.203323 8.194761 9.293996 5.361683 5.348574 23 Ag 5.352503 3.070022 3.092804 6.916032 5.348574 24 Ag 5.367529 3.096145 3.118736 5.354435 3.073387 25 Ag 6.920566 5.354435 5.367529 5.354435 3.073387 26 Ag 9.293996 8.194761 8.203323 6.916032 5.348574 27 Ag 8.193499 5.346640 3.066653 9.290621 6.911495 28 Ag 8.203323 5.361683 3.092804 8.194761 5.348574 29 Ag 9.293996 6.916032 5.352503 8.194761 5.348574 30 Ag 11.174189 9.290621 8.193499 9.290621 6.911495 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.957848 0.000000 13 Ag 4.400529 3.111644 0.000000 14 Ag 3.111644 6.223288 3.111644 0.000000 15 Ag 9.290621 8.193499 9.290621 11.174189 0.000000 16 Ag 8.194761 5.352503 6.916032 9.293996 3.104887 17 Ag 8.194761 3.092804 5.361683 8.203323 6.171410 18 Ag 9.290621 3.066653 5.346640 8.193499 9.276297 19 Ag 6.916032 8.203323 8.194761 9.293996 3.104887 20 Ag 5.354435 5.367529 5.354435 6.920566 4.390973 21 Ag 5.354435 3.118736 3.096145 5.367529 6.908446 22 Ag 6.916032 3.092804 3.070022 5.352503 9.782127 23 Ag 5.361683 9.293996 8.194761 8.203323 6.171410 24 Ag 3.096145 6.920566 5.354435 5.367529 6.908446 25 Ag 3.096145 5.367529 3.096145 3.118736 8.727692 26 Ag 5.361683 5.352503 3.070022 3.092804 11.141633 27 Ag 5.346640 11.174189 9.290621 8.193499 9.276297 28 Ag 3.070022 9.293996 6.916032 5.352503 9.782127 29 Ag 3.070022 8.203323 5.361683 3.092804 11.141633 30 Ag 5.346640 8.193499 5.346640 3.066653 13.118665 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066523 0.000000 18 Ag 6.171410 3.104887 0.000000 19 Ag 4.390973 6.908446 9.782127 0.000000 20 Ag 3.104887 4.363930 6.908446 3.104887 0.000000 21 Ag 4.363930 3.104887 4.390973 6.171410 3.066523 22 Ag 6.908446 4.390973 3.104887 9.276297 6.171410 23 Ag 6.908446 8.727692 11.141633 3.066523 4.363930 24 Ag 6.171410 6.891289 8.727692 4.363930 3.066523 25 Ag 6.891289 6.171410 6.908446 6.891289 4.336719 26 Ag 8.727692 6.908446 6.171410 9.770018 6.891289 27 Ag 9.782127 11.141633 13.118665 6.171410 6.908446 28 Ag 9.276297 9.770018 11.141633 6.908446 6.171410 29 Ag 9.770018 9.276297 9.782127 8.727692 6.891289 30 Ag 11.141633 9.782127 9.276297 11.141633 8.727692 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.104887 0.000000 23 Ag 6.891289 9.770018 0.000000 24 Ag 4.336719 6.891289 3.104887 0.000000 25 Ag 3.066523 4.363930 6.171410 3.066523 0.000000 26 Ag 4.363930 3.066523 9.276297 6.171410 3.104887 27 Ag 8.727692 11.141633 3.104887 4.390973 6.908446 28 Ag 6.891289 8.727692 4.390973 3.104887 4.363930 29 Ag 6.171410 6.908446 6.908446 4.363930 3.104887 30 Ag 6.908446 6.171410 9.782127 6.908446 4.390973 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.782127 0.000000 28 Ag 6.908446 3.104887 0.000000 29 Ag 4.390973 6.171410 3.066523 0.000000 30 Ag 3.104887 9.276297 6.171410 3.104887 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.191460 2 47 10471001 1.533262 1.533262 2.931605 3 47 10471001 -1.533262 1.533262 2.931605 4 47 10471001 1.533262 -1.533262 2.931605 5 47 10471001 -1.533262 -1.533262 2.931605 6 47 10471001 3.111644 3.111644 0.717241 7 47 10471001 0.000000 3.111644 0.717241 8 47 10471001 -3.111644 3.111644 0.717241 9 47 10471001 3.111644 0.000000 0.717241 10 47 10471001 0.000000 0.000000 0.717241 11 47 10471001 -3.111644 0.000000 0.717241 12 47 10471001 3.111644 -3.111644 0.717241 13 47 10471001 0.000000 -3.111644 0.717241 14 47 10471001 -3.111644 -3.111644 0.717241 15 47 10471001 4.638148 4.638148 -1.460815 16 47 10471001 4.638148 1.533262 -1.460815 17 47 10471001 4.638148 -1.533262 -1.460815 18 47 10471001 4.638148 -4.638148 -1.460815 19 47 10471001 1.533262 4.638148 -1.460815 20 47 10471001 1.533262 1.533262 -1.460815 21 47 10471001 1.533262 -1.533262 -1.460815 22 47 10471001 1.533262 -4.638148 -1.460815 23 47 10471001 -1.533262 4.638148 -1.460815 24 47 10471001 -1.533262 1.533262 -1.460815 25 47 10471001 -1.533262 -1.533262 -1.460815 26 47 10471001 -1.533262 -4.638148 -1.460815 27 47 10471001 -4.638148 4.638148 -1.460815 28 47 10471001 -4.638148 1.533262 -1.460815 29 47 10471001 -4.638148 -1.533262 -1.460815 30 47 10471001 -4.638148 -4.638148 -1.460815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131863 0.0131863 0.0091472 Leave Link 202 at Wed Jul 30 00:10:27 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15850.3682904039 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 00:10:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 00:12:06 2008, MaxMem= 1009254400 cpu: 149.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 00:12:18 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?F) (?K) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29629.3872313045 Leave Link 401 at Wed Jul 30 00:13:22 2008, MaxMem= 1009254400 cpu: 102.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28358042080 DIIS: error= 7.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28358042080 IErMin= 1 ErrMin= 7.26D-04 ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=3.92D-02 OVMax= 2.78D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.76D-04 CP: 1.00D+00 E= -4347.28365342799 Delta-E= -0.000073007195 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28365342799 IErMin= 2 ErrMin= 6.23D-05 ErrMax= 6.23D-05 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-01 0.102D+01 Coeff: -0.214D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=7.13D-03 DE=-7.30D-05 OVMax= 1.22D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 3.63D-05 CP: 1.00D+00 1.07D+00 E= -4347.28365926934 Delta-E= -0.000005841350 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28365926934 IErMin= 3 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.345D+00 0.671D+00 Coeff: -0.161D-01 0.345D+00 0.671D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=7.19D-04 DE=-5.84D-06 OVMax= 5.05D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 8.35D-06 CP: 1.00D+00 1.08D+00 1.01D+00 E= -4347.28366079532 Delta-E= -0.000001525976 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28366079532 IErMin= 4 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-03-0.158D+00 0.225D+00 0.932D+00 Coeff: 0.791D-03-0.158D+00 0.225D+00 0.932D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=5.27D-04 DE=-1.53D-06 OVMax= 5.14D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 4.89D-06 CP: 1.00D+00 1.08D+00 1.11D+00 1.03D+00 E= -4347.28366160696 Delta-E= -0.000000811644 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28366160696 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.107D+00-0.485D-01 0.305D+00 0.848D+00 Coeff: 0.269D-02-0.107D+00-0.485D-01 0.305D+00 0.848D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.57D-04 DE=-8.12D-07 OVMax= 3.09D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.08D+00 1.12D+00 1.19D+00 1.26D+00 E= -4347.28366181683 Delta-E= -0.000000209864 Rises=F Damp=F DIIS: error= 7.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28366181683 IErMin= 6 ErrMin= 7.21D-06 ErrMax= 7.21D-06 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-04 0.309D-01-0.500D-01-0.187D+00 0.994D-02 0.120D+01 Coeff: 0.517D-04 0.309D-01-0.500D-01-0.187D+00 0.994D-02 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.06D-04 DE=-2.10D-07 OVMax= 2.79D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 9.49D-07 CP: 1.00D+00 1.08D+00 1.10D+00 1.26D+00 1.57D+00 CP: 1.62D+00 E= -4347.28366190724 Delta-E= -0.000000090411 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28366190724 IErMin= 7 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-03 0.378D-01 0.666D-02-0.117D+00-0.215D+00 0.137D+00 Coeff-Com: 0.115D+01 Coeff: -0.808D-03 0.378D-01 0.666D-02-0.117D+00-0.215D+00 0.137D+00 Coeff: 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.29D-04 DE=-9.04D-08 OVMax= 2.48D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 1.00D+00 1.07D+00 1.09D+00 1.29D+00 1.68D+00 CP: 2.19D+00 1.97D+00 E= -4347.28366194019 Delta-E= -0.000000032956 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28366194019 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.259D-01 0.177D-01 0.112D+00 0.621D-01-0.470D+00 Coeff-Com: -0.328D+00 0.163D+01 Coeff: 0.305D-03-0.259D-01 0.177D-01 0.112D+00 0.621D-01-0.470D+00 Coeff: -0.328D+00 0.163D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.00D-04 DE=-3.30D-08 OVMax= 2.69D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 1.07D+00 1.09D+00 1.33D+00 1.69D+00 CP: 2.56D+00 3.00D+00 2.02D+00 E= -4347.28366195837 Delta-E= -0.000000018172 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28366195837 IErMin= 9 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 7.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.180D-01 0.172D-02 0.626D-01 0.834D-01-0.142D+00 Coeff-Com: -0.474D+00 0.459D+00 0.103D+01 Coeff: 0.335D-03-0.180D-01 0.172D-02 0.626D-01 0.834D-01-0.142D+00 Coeff: -0.474D+00 0.459D+00 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=1.45D-04 DE=-1.82D-08 OVMax= 1.42D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 1.07D+00 1.09D+00 1.34D+00 1.68D+00 CP: 2.78D+00 3.00D+00 2.74D+00 1.58D+00 E= -4347.28366195934 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28366195934 IErMin=10 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05 0.439D-02-0.624D-02-0.266D-01-0.161D-02 0.152D+00 Coeff-Com: 0.119D-01-0.599D+00 0.312D+00 0.115D+01 Coeff: 0.741D-05 0.439D-02-0.624D-02-0.266D-01-0.161D-02 0.152D+00 Coeff: 0.119D-01-0.599D+00 0.312D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=8.15D-05 DE=-9.71D-10 OVMax= 1.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.07D+00 1.10D+00 1.35D+00 1.66D+00 CP: 2.90D+00 3.00D+00 3.00D+00 2.35D+00 1.65D+00 E= -4347.28366195752 Delta-E= 0.000000001815 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28366195934 IErMin=11 ErrMin= 4.65D-07 ErrMax= 4.65D-07 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.829D-02-0.275D-02-0.317D-01-0.274D-01 0.816D-01 Coeff-Com: 0.185D+00-0.321D+00-0.382D+00 0.368D+00 0.112D+01 Coeff: -0.132D-03 0.829D-02-0.275D-02-0.317D-01-0.274D-01 0.816D-01 Coeff: 0.185D+00-0.321D+00-0.382D+00 0.368D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=4.67D-05 DE= 1.82D-09 OVMax= 7.47D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.07D+00 1.10D+00 1.36D+00 1.66D+00 CP: 2.98D+00 3.00D+00 3.00D+00 2.79D+00 2.14D+00 CP: 1.74D+00 E= -4347.28366194729 Delta-E= 0.000000010226 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28366195934 IErMin=12 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04-0.197D-03 0.142D-02 0.304D-02-0.265D-02-0.316D-01 Coeff-Com: 0.238D-01 0.114D+00-0.147D+00-0.205D+00 0.170D+00 0.107D+01 Coeff: -0.159D-04-0.197D-03 0.142D-02 0.304D-02-0.265D-02-0.316D-01 Coeff: 0.238D-01 0.114D+00-0.147D+00-0.205D+00 0.170D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.53D-05 DE= 1.02D-08 OVMax= 2.18D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.07D+00 1.10D+00 1.36D+00 1.66D+00 CP: 2.99D+00 3.00D+00 3.00D+00 2.93D+00 2.26D+00 CP: 2.05D+00 1.25D+00 E= -4347.28366195069 Delta-E= -0.000000003391 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28366195934 IErMin=13 ErrMin= 7.22D-08 ErrMax= 7.22D-08 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-04-0.179D-02 0.698D-03 0.717D-02 0.560D-02-0.195D-01 Coeff-Com: -0.392D-01 0.849D-01 0.616D-01-0.113D+00-0.255D+00 0.225D+00 Coeff-Com: 0.104D+01 Coeff: 0.264D-04-0.179D-02 0.698D-03 0.717D-02 0.560D-02-0.195D-01 Coeff: -0.392D-01 0.849D-01 0.616D-01-0.113D+00-0.255D+00 0.225D+00 Coeff: 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=7.34D-06 DE=-3.39D-09 OVMax= 8.54D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.07D+00 1.10D+00 1.36D+00 1.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 2.33D+00 CP: 2.19D+00 1.41D+00 1.44D+00 E= -4347.28366194874 Delta-E= 0.000000001943 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28366195934 IErMin=14 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.468D-03-0.608D-03-0.229D-02-0.601D-03 0.118D-01 Coeff-Com: 0.538D-02-0.487D-01 0.213D-01 0.864D-01-0.380D-02-0.289D+00 Coeff-Com: -0.217D+00 0.144D+01 Coeff: -0.245D-05 0.468D-03-0.608D-03-0.229D-02-0.601D-03 0.118D-01 Coeff: 0.538D-02-0.487D-01 0.213D-01 0.864D-01-0.380D-02-0.289D+00 Coeff: -0.217D+00 0.144D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.14D-06 DE= 1.94D-09 OVMax= 3.58D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 9.31D-09 CP: 1.00D+00 1.07D+00 1.10D+00 1.37D+00 1.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 2.34D+00 CP: 2.23D+00 1.49D+00 1.79D+00 1.73D+00 E= -4347.28366195078 Delta-E= -0.000000002041 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28366195934 IErMin=15 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 7.70D-14 BMatP= 3.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-05 0.358D-03-0.859D-04-0.135D-02-0.121D-02 0.320D-02 Coeff-Com: 0.758D-02-0.130D-01-0.148D-01 0.106D-01 0.597D-01-0.612D-02 Coeff-Com: -0.181D+00-0.262D+00 0.140D+01 Coeff: -0.609D-05 0.358D-03-0.859D-04-0.135D-02-0.121D-02 0.320D-02 Coeff: 0.758D-02-0.130D-01-0.148D-01 0.106D-01 0.597D-01-0.612D-02 Coeff: -0.181D+00-0.262D+00 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.30D-06 DE=-2.04D-09 OVMax= 1.87D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 4.90D-09 CP: 1.00D+00 1.07D+00 1.10D+00 1.37D+00 1.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 2.34D+00 CP: 2.23D+00 1.52D+00 1.94D+00 2.12D+00 1.65D+00 E= -4347.28366196631 Delta-E= -0.000000015523 Rises=F Damp=F DIIS: error= 7.30D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28366196631 IErMin=16 ErrMin= 7.30D-09 ErrMax= 7.30D-09 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 7.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-06-0.369D-04 0.739D-04 0.237D-03-0.577D-04-0.137D-02 Coeff-Com: -0.421D-03 0.673D-02-0.362D-02-0.147D-01 0.305D-02 0.496D-01 Coeff-Com: 0.345D-01-0.278D+00 0.410D-01 0.116D+01 Coeff: -0.223D-06-0.369D-04 0.739D-04 0.237D-03-0.577D-04-0.137D-02 Coeff: -0.421D-03 0.673D-02-0.362D-02-0.147D-01 0.305D-02 0.496D-01 Coeff: 0.345D-01-0.278D+00 0.410D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=5.32D-07 DE=-1.55D-08 OVMax= 7.48D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28366197 A.U. after 16 cycles Convg = 0.6718D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635008455535D+03 PE=-4.112938532459D+04 EE= 1.929672491668D+04 Leave Link 502 at Wed Jul 30 01:35:13 2008, MaxMem= 1009254400 cpu: 9742.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 01:37:29 2008, MaxMem= 1009254400 cpu: 246.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 01:37:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 01:58:03 2008, MaxMem= 1009254400 cpu: 2412.5 (Enter /share/apps//g03/l716.exe) Dipole = 3.15480975D-12-4.54747351D-12-3.71222015D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001695272 2 47 -0.002723342 -0.006754378 -0.000276628 3 47 -0.002723342 0.006754378 -0.000276628 4 47 0.002723342 -0.006754378 -0.000276628 5 47 0.002723342 0.006754378 -0.000276628 6 47 0.000226333 0.000079980 -0.002052790 7 47 -0.000760942 0.000000000 0.001090305 8 47 0.000226333 -0.000079980 -0.002052790 9 47 0.000000000 -0.001542749 0.000879337 10 47 0.000000000 0.000000000 0.005515049 11 47 0.000000000 0.001542749 0.000879337 12 47 -0.000226333 0.000079980 -0.002052790 13 47 0.000760942 0.000000000 0.001090305 14 47 -0.000226333 -0.000079980 -0.002052790 15 47 0.001895366 -0.000530020 -0.000706159 16 47 0.003566211 -0.003144098 -0.001405802 17 47 -0.003566211 -0.003144098 -0.001405802 18 47 -0.001895366 -0.000530020 -0.000706159 19 47 0.002236305 0.000997394 -0.000401108 20 47 0.005034856 0.000606182 0.002055086 21 47 -0.005034856 0.000606182 0.002055086 22 47 -0.002236305 0.000997394 -0.000401108 23 47 0.002236305 -0.000997394 -0.000401108 24 47 0.005034856 -0.000606182 0.002055086 25 47 -0.005034856 -0.000606182 0.002055086 26 47 -0.002236305 -0.000997394 -0.000401108 27 47 0.001895366 0.000530020 -0.000706159 28 47 0.003566211 0.003144098 -0.001405802 29 47 -0.003566211 0.003144098 -0.001405802 30 47 -0.001895366 0.000530020 -0.000706159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754378 RMS 0.002433271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001695( 61) 2 Ag -0.002723( 2) -0.006754( 32) -0.000277( 62) 3 Ag -0.002723( 3) 0.006754( 33) -0.000277( 63) 4 Ag 0.002723( 4) -0.006754( 34) -0.000277( 64) 5 Ag 0.002723( 5) 0.006754( 35) -0.000277( 65) 6 Ag 0.000226( 6) 0.000080( 36) -0.002053( 66) 7 Ag -0.000761( 7) 0.000000( 37) 0.001090( 67) 8 Ag 0.000226( 8) -0.000080( 38) -0.002053( 68) 9 Ag 0.000000( 9) -0.001543( 39) 0.000879( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005515( 70) 11 Ag 0.000000( 11) 0.001543( 41) 0.000879( 71) 12 Ag -0.000226( 12) 0.000080( 42) -0.002053( 72) 13 Ag 0.000761( 13) 0.000000( 43) 0.001090( 73) 14 Ag -0.000226( 14) -0.000080( 44) -0.002053( 74) 15 Ag 0.001895( 15) -0.000530( 45) -0.000706( 75) 16 Ag 0.003566( 16) -0.003144( 46) -0.001406( 76) 17 Ag -0.003566( 17) -0.003144( 47) -0.001406( 77) 18 Ag -0.001895( 18) -0.000530( 48) -0.000706( 78) 19 Ag 0.002236( 19) 0.000997( 49) -0.000401( 79) 20 Ag 0.005035( 20) 0.000606( 50) 0.002055( 80) 21 Ag -0.005035( 21) 0.000606( 51) 0.002055( 81) 22 Ag -0.002236( 22) 0.000997( 52) -0.000401( 82) 23 Ag 0.002236( 23) -0.000997( 53) -0.000401( 83) 24 Ag 0.005035( 24) -0.000606( 54) 0.002055( 84) 25 Ag -0.005035( 25) -0.000606( 55) 0.002055( 85) 26 Ag -0.002236( 26) -0.000997( 56) -0.000401( 86) 27 Ag 0.001895( 27) 0.000530( 57) -0.000706( 87) 28 Ag 0.003566( 28) 0.003144( 58) -0.001406( 88) 29 Ag -0.003566( 29) 0.003144( 59) -0.001406( 89) 30 Ag -0.001895( 30) 0.000530( 60) -0.000706( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006754378 RMS 0.002433271 Leave Link 716 at Wed Jul 30 01:58:17 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 37 38 39 40 42 41 Trust test=-2.81D-01 RLast= 1.20D-01 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.74386 x 0.98289 0.59035 b -1.00651 -0.35001 1.51851 y -2.24536 -1.34522 0.12036 3.92815 d 0.07972 -0.09474 -1.17784 0.87617 1.53867 c 1.40046 0.76465 -0.18660 -2.29141 -0.31527 c c 1.41511 Eigenvalues --- 0.00924 0.06579 0.21593 0.70520 3.14273 Eigenvalues --- 7.59575 RFO step: Lambda=-1.28948189D-05. Quartic linear search produced a step of -0.61433. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89744 -0.00291 0.00441 -0.00062 0.00379 2.90124 x 4.27051 -0.00111 -0.03025 0.00029 -0.02996 4.24055 b 5.88016 0.00338 0.00403 0.00112 0.00515 5.88531 y 8.45505 0.00124 -0.04091 0.00061 -0.04030 8.41475 d 8.76483 -0.00183 0.01397 -0.00164 0.01232 8.77715 c 12.57098 -0.00183 -0.05111 0.00024 -0.05087 12.52011 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.050873 0.001800 NO RMS Displacement 0.029728 0.001200 NO Predicted change in Energy=-1.231617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 01:58:33 2008, MaxMem= 1009254400 cpu: 11.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.535269 -1.535269 2.244001 3 3 Ag 0 -1.535269 1.535269 2.244001 4 4 Ag 0 1.535269 -1.535269 2.244001 5 5 Ag 0 1.535269 1.535269 2.244001 6 6 Ag 0 -3.114371 -3.114371 4.452896 7 7 Ag 0 -3.114371 0.000000 4.452896 8 8 Ag 0 -3.114371 3.114371 4.452896 9 9 Ag 0 0.000000 -3.114371 4.452896 10 10 Ag 0 0.000000 0.000000 4.452896 11 11 Ag 0 0.000000 3.114371 4.452896 12 12 Ag 0 3.114371 -3.114371 4.452896 13 13 Ag 0 3.114371 0.000000 4.452896 14 14 Ag 0 3.114371 3.114371 4.452896 15 15 Ag 0 -4.644670 -4.644670 6.625355 16 16 Ag 0 -1.535269 -4.644670 6.625355 17 17 Ag 0 1.535269 -4.644670 6.625355 18 18 Ag 0 4.644670 -4.644670 6.625355 19 19 Ag 0 -4.644670 -1.535269 6.625355 20 20 Ag 0 -1.535269 -1.535269 6.625355 21 21 Ag 0 1.535269 -1.535269 6.625355 22 22 Ag 0 4.644670 -1.535269 6.625355 23 23 Ag 0 -4.644670 1.535269 6.625355 24 24 Ag 0 -1.535269 1.535269 6.625355 25 25 Ag 0 1.535269 1.535269 6.625355 26 26 Ag 0 4.644670 1.535269 6.625355 27 27 Ag 0 -4.644670 4.644670 6.625355 28 28 Ag 0 -1.535269 4.644670 6.625355 29 29 Ag 0 1.535269 4.644670 6.625355 30 30 Ag 0 4.644670 4.644670 6.625355 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.535269 -1.535269 2.244001 3 47 10471001 -1.535269 1.535269 2.244001 4 47 10471001 1.535269 -1.535269 2.244001 5 47 10471001 1.535269 1.535269 2.244001 6 47 10471001 -3.114371 -3.114371 4.452896 7 47 10471001 -3.114371 0.000000 4.452896 8 47 10471001 -3.114371 3.114371 4.452896 9 47 10471001 0.000000 -3.114371 4.452896 10 47 10471001 0.000000 0.000000 4.452896 11 47 10471001 0.000000 3.114371 4.452896 12 47 10471001 3.114371 -3.114371 4.452896 13 47 10471001 3.114371 0.000000 4.452896 14 47 10471001 3.114371 3.114371 4.452896 15 47 10471001 -4.644670 -4.644670 6.625355 16 47 10471001 -1.535269 -4.644670 6.625355 17 47 10471001 1.535269 -4.644670 6.625355 18 47 10471001 4.644670 -4.644670 6.625355 19 47 10471001 -4.644670 -1.535269 6.625355 20 47 10471001 -1.535269 -1.535269 6.625355 21 47 10471001 1.535269 -1.535269 6.625355 22 47 10471001 4.644670 -1.535269 6.625355 23 47 10471001 -4.644670 1.535269 6.625355 24 47 10471001 -1.535269 1.535269 6.625355 25 47 10471001 1.535269 1.535269 6.625355 26 47 10471001 4.644670 1.535269 6.625355 27 47 10471001 -4.644670 4.644670 6.625355 28 47 10471001 -1.535269 4.644670 6.625355 29 47 10471001 1.535269 4.644670 6.625355 30 47 10471001 4.644670 4.644670 6.625355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.122442 0.000000 3 Ag 3.122442 3.070538 0.000000 4 Ag 3.122442 3.070538 4.342397 0.000000 5 Ag 3.122442 4.342397 3.070538 3.070538 0.000000 6 Ag 6.263138 3.141073 5.384416 5.384416 6.936679 7 Ag 5.433929 3.119268 3.119268 5.371724 5.371724 8 Ag 6.263138 5.384416 3.141073 6.936679 5.384416 9 Ag 5.433929 3.119268 5.371724 3.119268 5.371724 10 Ag 4.452896 3.097308 3.097308 3.097308 3.097308 11 Ag 5.433929 5.371724 3.119268 5.371724 3.119268 12 Ag 6.263138 5.384416 6.936679 3.141073 5.384416 13 Ag 5.433929 5.371724 5.371724 3.119268 3.119268 14 Ag 6.263138 6.936679 5.384416 5.384416 3.141073 15 Ag 9.329590 6.207496 8.188790 8.188790 9.776480 16 Ag 8.235614 5.372582 7.575481 6.188121 8.174112 17 Ag 8.235614 6.188121 8.174112 5.372582 7.575481 18 Ag 9.329590 8.188790 9.776480 6.207496 8.188790 19 Ag 8.235614 5.372582 6.188121 7.575481 8.174112 20 Ag 6.972046 4.381354 5.350184 5.350184 6.168685 21 Ag 6.972046 5.350184 6.168685 4.381354 5.350184 22 Ag 8.235614 7.575481 8.174112 5.372582 6.188121 23 Ag 8.235614 6.188121 5.372582 8.174112 7.575481 24 Ag 6.972046 5.350184 4.381354 6.168685 5.350184 25 Ag 6.972046 6.168685 5.350184 5.350184 4.381354 26 Ag 8.235614 8.174112 7.575481 6.188121 5.372582 27 Ag 9.329590 8.188790 6.207496 9.776480 8.188790 28 Ag 8.235614 7.575481 5.372582 8.174112 6.188121 29 Ag 8.235614 8.174112 6.188121 7.575481 5.372582 30 Ag 9.329590 9.776480 8.188790 8.188790 6.207496 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.114371 0.000000 8 Ag 6.228742 3.114371 0.000000 9 Ag 3.114371 4.404386 6.963945 0.000000 10 Ag 4.404386 3.114371 4.404386 3.114371 0.000000 11 Ag 6.963945 4.404386 3.114371 6.228742 3.114371 12 Ag 6.228742 6.963945 8.808771 3.114371 4.404386 13 Ag 6.963945 6.228742 6.963945 4.404386 3.114371 14 Ag 8.808771 6.963945 6.228742 6.963945 4.404386 15 Ag 3.066465 5.351108 8.201470 5.351108 6.918489 16 Ag 3.091109 5.365268 8.210716 3.068949 5.352531 17 Ag 5.355422 6.921827 9.302766 3.068949 5.352531 18 Ag 8.201470 9.300282 11.185929 5.351108 6.918489 19 Ag 3.091109 3.068949 5.355422 5.365268 5.352531 20 Ag 3.115558 3.093573 5.369571 3.093573 3.071430 21 Ag 5.369571 5.356844 6.925163 3.093573 3.071430 22 Ag 8.210716 8.202399 9.302766 5.365268 5.352531 23 Ag 5.355422 3.068949 3.091109 6.921827 5.352531 24 Ag 5.369571 3.093573 3.115558 5.356844 3.071430 25 Ag 6.925163 5.356844 5.369571 5.356844 3.071430 26 Ag 9.302766 8.202399 8.210716 6.921827 5.352531 27 Ag 8.201470 5.351108 3.066465 9.300282 6.918489 28 Ag 8.210716 5.365268 3.091109 8.202399 5.352531 29 Ag 9.302766 6.921827 5.355422 8.202399 5.352531 30 Ag 11.185929 9.300282 8.201470 9.300282 6.918489 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.963945 0.000000 13 Ag 4.404386 3.114371 0.000000 14 Ag 3.114371 6.228742 3.114371 0.000000 15 Ag 9.300282 8.201470 9.300282 11.185929 0.000000 16 Ag 8.202399 5.355422 6.921827 9.302766 3.109401 17 Ag 8.202399 3.091109 5.365268 8.210716 6.179939 18 Ag 9.300282 3.066465 5.351108 8.201470 9.289340 19 Ag 6.921827 8.210716 8.202399 9.302766 3.109401 20 Ag 5.356844 5.369571 5.356844 6.925163 4.397357 21 Ag 5.356844 3.115558 3.093573 5.369571 6.918094 22 Ag 6.921827 3.091109 3.068949 5.355422 9.795928 23 Ag 5.365268 9.302766 8.202399 8.210716 6.179939 24 Ag 3.093573 6.925163 5.356844 5.369571 6.918094 25 Ag 3.093573 5.369571 3.093573 3.115558 8.739754 26 Ag 5.365268 5.355422 3.068949 3.091109 11.157217 27 Ag 5.351108 11.185929 9.300282 8.201470 9.289340 28 Ag 3.068949 9.302766 6.921827 5.355422 9.795928 29 Ag 3.068949 8.210716 5.365268 3.091109 11.157217 30 Ag 5.351108 8.201470 5.351108 3.066465 13.137110 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.070538 0.000000 18 Ag 6.179939 3.109401 0.000000 19 Ag 4.397357 6.918094 9.795928 0.000000 20 Ag 3.109401 4.369963 6.918094 3.109401 0.000000 21 Ag 4.369963 3.109401 4.397357 6.179939 3.070538 22 Ag 6.918094 4.397357 3.109401 9.289340 6.179939 23 Ag 6.918094 8.739754 11.157217 3.070538 4.369963 24 Ag 6.179939 6.900714 8.739754 4.369963 3.070538 25 Ag 6.900714 6.179939 6.918094 6.900714 4.342397 26 Ag 8.739754 6.918094 6.179939 9.783662 6.900714 27 Ag 9.795928 11.157217 13.137110 6.179939 6.918094 28 Ag 9.289340 9.783662 11.157217 6.918094 6.179939 29 Ag 9.783662 9.289340 9.795928 8.739754 6.900714 30 Ag 11.157217 9.795928 9.289340 11.157217 8.739754 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.109401 0.000000 23 Ag 6.900714 9.783662 0.000000 24 Ag 4.342397 6.900714 3.109401 0.000000 25 Ag 3.070538 4.369963 6.179939 3.070538 0.000000 26 Ag 4.369963 3.070538 9.289340 6.179939 3.109401 27 Ag 8.739754 11.157217 3.109401 4.397357 6.918094 28 Ag 6.900714 8.739754 4.397357 3.109401 4.369963 29 Ag 6.179939 6.918094 6.918094 4.369963 3.109401 30 Ag 6.918094 6.179939 9.795928 6.918094 4.397357 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.795928 0.000000 28 Ag 6.918094 3.109401 0.000000 29 Ag 4.397357 6.179939 3.070538 0.000000 30 Ag 3.109401 9.289340 6.179939 3.109401 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.168591 2 47 10471001 1.535269 1.535269 2.924591 3 47 10471001 -1.535269 1.535269 2.924591 4 47 10471001 1.535269 -1.535269 2.924591 5 47 10471001 -1.535269 -1.535269 2.924591 6 47 10471001 3.114371 3.114371 0.715696 7 47 10471001 0.000000 3.114371 0.715696 8 47 10471001 -3.114371 3.114371 0.715696 9 47 10471001 3.114371 0.000000 0.715696 10 47 10471001 0.000000 0.000000 0.715696 11 47 10471001 -3.114371 0.000000 0.715696 12 47 10471001 3.114371 -3.114371 0.715696 13 47 10471001 0.000000 -3.114371 0.715696 14 47 10471001 -3.114371 -3.114371 0.715696 15 47 10471001 4.644670 4.644670 -1.456763 16 47 10471001 4.644670 1.535269 -1.456763 17 47 10471001 4.644670 -1.535269 -1.456763 18 47 10471001 4.644670 -4.644670 -1.456763 19 47 10471001 1.535269 4.644670 -1.456763 20 47 10471001 1.535269 1.535269 -1.456763 21 47 10471001 1.535269 -1.535269 -1.456763 22 47 10471001 1.535269 -4.644670 -1.456763 23 47 10471001 -1.535269 4.644670 -1.456763 24 47 10471001 -1.535269 1.535269 -1.456763 25 47 10471001 -1.535269 -1.535269 -1.456763 26 47 10471001 -1.535269 -4.644670 -1.456763 27 47 10471001 -4.644670 4.644670 -1.456763 28 47 10471001 -4.644670 1.535269 -1.456763 29 47 10471001 -4.644670 -1.535269 -1.456763 30 47 10471001 -4.644670 -4.644670 -1.456763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131844 0.0131844 0.0091239 Leave Link 202 at Wed Jul 30 01:58:45 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15845.9600403414 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 01:58:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 02:00:24 2008, MaxMem= 1009254400 cpu: 152.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 02:00:35 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29635.8844591319 Leave Link 401 at Wed Jul 30 02:01:41 2008, MaxMem= 1009254400 cpu: 107.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28367161682 DIIS: error= 4.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28367161682 IErMin= 1 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.90D-02 OVMax= 1.69D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 E= -4347.28369675392 Delta-E= -0.000025137106 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28369675392 IErMin= 2 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.102D+01 Coeff: -0.244D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=4.33D-03 DE=-2.51D-05 OVMax= 7.59D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 1.08D+00 E= -4347.28369892528 Delta-E= -0.000002171357 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28369892528 IErMin= 3 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.318D+00 0.699D+00 Coeff: -0.167D-01 0.318D+00 0.699D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.53D-04 DE=-2.17D-06 OVMax= 3.04D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.09D+00 1.02D+00 E= -4347.28369943551 Delta-E= -0.000000510234 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28369943551 IErMin= 4 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.177D+00 0.249D+00 0.926D+00 Coeff: 0.129D-02-0.177D+00 0.249D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=1.80D-04 DE=-5.10D-07 OVMax= 3.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.10D+00 1.12D+00 1.08D+00 E= -4347.28369973679 Delta-E= -0.000000301276 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28369973679 IErMin= 5 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.106D+00-0.411D-01 0.299D+00 0.845D+00 Coeff: 0.282D-02-0.106D+00-0.411D-01 0.299D+00 0.845D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=7.35D-05 DE=-3.01D-07 OVMax= 1.82D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.10D+00 1.13D+00 1.24D+00 1.23D+00 E= -4347.28369981327 Delta-E= -0.000000076478 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28369981327 IErMin= 6 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04 0.337D-01-0.591D-01-0.195D+00 0.456D-01 0.117D+01 Coeff: 0.426D-04 0.337D-01-0.591D-01-0.195D+00 0.456D-01 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.73D-04 DE=-7.65D-08 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 1.09D+00 1.11D+00 1.32D+00 1.53D+00 CP: 1.60D+00 E= -4347.28369984922 Delta-E= -0.000000035951 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28369984922 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.370D-01 0.298D-02-0.114D+00-0.195D+00 0.122D+00 Coeff-Com: 0.115D+01 Coeff: -0.833D-03 0.370D-01 0.298D-02-0.114D+00-0.195D+00 0.122D+00 Coeff: 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=1.27D-04 DE=-3.60D-08 OVMax= 1.26D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.09D+00 1.10D+00 1.35D+00 1.63D+00 CP: 2.13D+00 1.94D+00 E= -4347.28369986883 Delta-E= -0.000000019609 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28369986883 IErMin= 8 ErrMin= 9.67D-07 ErrMax= 9.67D-07 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.237D-01 0.214D-01 0.100D+00 0.364D-01-0.418D+00 Coeff-Com: -0.274D+00 0.156D+01 Coeff: 0.276D-03-0.237D-01 0.214D-01 0.100D+00 0.364D-01-0.418D+00 Coeff: -0.274D+00 0.156D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=1.01D-04 DE=-1.96D-08 OVMax= 1.34D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.09D+00 1.10D+00 1.38D+00 1.63D+00 CP: 2.44D+00 2.87D+00 1.94D+00 E= -4347.28369987892 Delta-E= -0.000000010095 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28369987892 IErMin= 9 ErrMin= 6.39D-07 ErrMax= 6.39D-07 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.169D-01 0.411D-02 0.575D-01 0.696D-01-0.125D+00 Coeff-Com: -0.444D+00 0.434D+00 0.102D+01 Coeff: 0.329D-03-0.169D-01 0.411D-02 0.575D-01 0.696D-01-0.125D+00 Coeff: -0.444D+00 0.434D+00 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=7.84D-05 DE=-1.01D-08 OVMax= 7.34D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.09D+00 1.11D+00 1.38D+00 1.61D+00 CP: 2.63D+00 3.00D+00 2.63D+00 1.51D+00 E= -4347.28369988460 Delta-E= -0.000000005683 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28369988460 IErMin=10 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 9.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-04 0.409D-02-0.690D-02-0.245D-01 0.306D-02 0.135D+00 Coeff-Com: 0.102D-01-0.588D+00 0.282D+00 0.118D+01 Coeff: 0.152D-04 0.409D-02-0.690D-02-0.245D-01 0.306D-02 0.135D+00 Coeff: 0.102D-01-0.588D+00 0.282D+00 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=4.64D-05 DE=-5.68D-09 OVMax= 6.84D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.09D+00 1.11D+00 1.39D+00 1.59D+00 CP: 2.73D+00 3.00D+00 3.00D+00 2.27D+00 1.88D+00 E= -4347.28369989141 Delta-E= -0.000000006803 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28369989141 IErMin=11 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.831D-02-0.396D-02-0.307D-01-0.231D-01 0.749D-01 Coeff-Com: 0.185D+00-0.317D+00-0.426D+00 0.396D+00 0.114D+01 Coeff: -0.137D-03 0.831D-02-0.396D-02-0.307D-01-0.231D-01 0.749D-01 Coeff: 0.185D+00-0.317D+00-0.426D+00 0.396D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.83D-05 DE=-6.80D-09 OVMax= 4.47D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 7.82D-08 CP: 1.00D+00 1.09D+00 1.11D+00 1.39D+00 1.58D+00 CP: 2.81D+00 3.00D+00 3.00D+00 2.74D+00 2.59D+00 CP: 1.64D+00 E= -4347.28369990110 Delta-E= -0.000000009692 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28369990110 IErMin=12 ErrMin= 8.76D-08 ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04-0.332D-03 0.165D-02 0.362D-02-0.338D-02-0.321D-01 Coeff-Com: 0.233D-01 0.125D+00-0.155D+00-0.222D+00 0.159D+00 0.110D+01 Coeff: -0.160D-04-0.332D-03 0.165D-02 0.362D-02-0.338D-02-0.321D-01 Coeff: 0.233D-01 0.125D+00-0.155D+00-0.222D+00 0.159D+00 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=1.01D-05 DE=-9.69D-09 OVMax= 1.50D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.09D+00 1.11D+00 1.40D+00 1.58D+00 CP: 2.82D+00 3.00D+00 3.00D+00 2.89D+00 2.80D+00 CP: 1.97D+00 1.31D+00 E= -4347.28369990200 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28369990200 IErMin=13 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.198D-02 0.104D-02 0.769D-02 0.501D-02-0.196D-01 Coeff-Com: -0.426D-01 0.918D-01 0.753D-01-0.122D+00-0.288D+00 0.233D+00 Coeff-Com: 0.106D+01 Coeff: 0.308D-04-0.198D-02 0.104D-02 0.769D-02 0.501D-02-0.196D-01 Coeff: -0.426D-01 0.918D-01 0.753D-01-0.122D+00-0.288D+00 0.233D+00 Coeff: 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=5.06D-06 DE=-8.99D-10 OVMax= 5.99D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.09D+00 1.11D+00 1.40D+00 1.57D+00 CP: 2.83D+00 3.00D+00 3.00D+00 2.95D+00 2.91D+00 CP: 2.12D+00 1.49D+00 1.44D+00 E= -4347.28369990849 Delta-E= -0.000000006497 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28369990849 IErMin=14 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 7.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.509D-03-0.754D-03-0.237D-02-0.245D-03 0.117D-01 Coeff-Com: 0.557D-02-0.525D-01 0.200D-01 0.995D-01-0.419D-02-0.301D+00 Coeff-Com: -0.228D+00 0.145D+01 Coeff: -0.264D-05 0.509D-03-0.754D-03-0.237D-02-0.245D-03 0.117D-01 Coeff: 0.557D-02-0.525D-01 0.200D-01 0.995D-01-0.419D-02-0.301D+00 Coeff: -0.228D+00 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=7.89D-07 DE=-6.50D-09 OVMax= 2.52D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.46D-09 CP: 1.00D+00 1.09D+00 1.11D+00 1.40D+00 1.57D+00 CP: 2.83D+00 3.00D+00 3.00D+00 2.95D+00 2.93D+00 CP: 2.16D+00 1.57D+00 1.80D+00 1.75D+00 E= -4347.28369989307 Delta-E= 0.000000015425 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.28369990849 IErMin=15 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 2.91D-14 BMatP= 1.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-05 0.377D-03-0.159D-03-0.137D-02-0.109D-02 0.320D-02 Coeff-Com: 0.810D-02-0.143D-01-0.171D-01 0.125D-01 0.658D-01-0.131D-01 Coeff-Com: -0.192D+00-0.190D+00 0.134D+01 Coeff: -0.652D-05 0.377D-03-0.159D-03-0.137D-02-0.109D-02 0.320D-02 Coeff: 0.810D-02-0.143D-01-0.171D-01 0.125D-01 0.658D-01-0.131D-01 Coeff: -0.192D+00-0.190D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=6.86D-07 DE= 1.54D-08 OVMax= 1.19D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 3.21D-09 CP: 1.00D+00 1.09D+00 1.11D+00 1.40D+00 1.57D+00 CP: 2.83D+00 3.00D+00 3.00D+00 2.95D+00 2.93D+00 CP: 2.16D+00 1.60D+00 1.95D+00 2.11D+00 1.60D+00 E= -4347.28369981204 Delta-E= 0.000000081029 Rises=F Damp=F DIIS: error= 4.69D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.28369990849 IErMin=16 ErrMin= 4.69D-09 ErrMax= 4.69D-09 EMaxC= 1.00D-01 BMatC= 6.15D-15 BMatP= 2.91D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.167D-04 0.646D-04 0.140D-03-0.138D-03-0.948D-03-0.477D-04 Coeff-Com: 0.546D-02-0.384D-02-0.136D-01 0.599D-02 0.445D-01 0.193D-01 Coeff-Com: -0.255D+00 0.101D+00 0.110D+01 Coeff: -0.167D-04 0.646D-04 0.140D-03-0.138D-03-0.948D-03-0.477D-04 Coeff: 0.546D-02-0.384D-02-0.136D-01 0.599D-02 0.445D-01 0.193D-01 Coeff: -0.255D+00 0.101D+00 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=2.91D-07 DE= 8.10D-08 OVMax= 4.32D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.32D-09 CP: 1.00D+00 1.09D+00 1.11D+00 1.40D+00 1.58D+00 CP: 2.83D+00 3.00D+00 3.00D+00 2.94D+00 2.93D+00 CP: 2.17D+00 1.61D+00 2.00D+00 2.28D+00 1.85D+00 CP: 1.49D+00 E= -4347.28369986974 Delta-E= -0.000000057698 Rises=F Damp=F DIIS: error= 2.35D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.28369990849 IErMin=16 ErrMin= 2.35D-09 ErrMax= 2.35D-09 EMaxC= 1.00D-01 BMatC= 1.71D-15 BMatP= 6.15D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.22D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.665D-06 0.213D-04-0.322D-04-0.105D-03-0.783D-04 0.986D-03 Coeff-Com: 0.507D-03-0.239D-02-0.476D-02 0.636D-02 0.261D-01-0.129D-01 Coeff-Com: -0.226D+00 0.204D+00 0.101D+01 Coeff: 0.665D-06 0.213D-04-0.322D-04-0.105D-03-0.783D-04 0.986D-03 Coeff: 0.507D-03-0.239D-02-0.476D-02 0.636D-02 0.261D-01-0.129D-01 Coeff: -0.226D+00 0.204D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=1.02D-07 DE=-5.77D-08 OVMax= 1.95D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28369987 A.U. after 17 cycles Convg = 0.2942D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635009313669D+03 PE=-4.112057480981D+04 EE= 1.929232175593D+04 Leave Link 502 at Wed Jul 30 03:25:19 2008, MaxMem= 1009254400 cpu: 9960.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95234. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 03:27:29 2008, MaxMem= 1009254400 cpu: 233.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 03:27:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 03:47:54 2008, MaxMem= 1009254400 cpu: 2395.0 (Enter /share/apps//g03/l716.exe) Dipole = 2.84217094D-13 1.13686838D-12-3.90771326D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001161741 2 47 -0.002677151 -0.006745084 -0.000306051 3 47 -0.002677151 0.006745084 -0.000306051 4 47 0.002677151 -0.006745084 -0.000306051 5 47 0.002677151 0.006745084 -0.000306051 6 47 0.000198502 0.000071026 -0.002059271 7 47 -0.000824858 0.000000000 0.001116621 8 47 0.000198502 -0.000071026 -0.002059271 9 47 0.000000000 -0.001586570 0.000875341 10 47 0.000000000 0.000000000 0.005513048 11 47 0.000000000 0.001586570 0.000875341 12 47 -0.000198502 0.000071026 -0.002059271 13 47 0.000824858 0.000000000 0.001116621 14 47 -0.000198502 -0.000071026 -0.002059271 15 47 0.001992953 -0.000435862 -0.000731964 16 47 0.003579951 -0.003079014 -0.001363291 17 47 -0.003579951 -0.003079014 -0.001363291 18 47 -0.001992953 -0.000435862 -0.000731964 19 47 0.002284048 0.001043811 -0.000356155 20 47 0.005038055 0.000606772 0.002152054 21 47 -0.005038055 0.000606772 0.002152054 22 47 -0.002284048 0.001043811 -0.000356155 23 47 0.002284048 -0.001043811 -0.000356155 24 47 0.005038055 -0.000606772 0.002152054 25 47 -0.005038055 -0.000606772 0.002152054 26 47 -0.002284048 -0.001043811 -0.000356155 27 47 0.001992953 0.000435862 -0.000731964 28 47 0.003579951 0.003079014 -0.001363291 29 47 -0.003579951 0.003079014 -0.001363291 30 47 -0.001992953 0.000435862 -0.000731964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745084 RMS 0.002433566 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001162( 61) 2 Ag -0.002677( 2) -0.006745( 32) -0.000306( 62) 3 Ag -0.002677( 3) 0.006745( 33) -0.000306( 63) 4 Ag 0.002677( 4) -0.006745( 34) -0.000306( 64) 5 Ag 0.002677( 5) 0.006745( 35) -0.000306( 65) 6 Ag 0.000199( 6) 0.000071( 36) -0.002059( 66) 7 Ag -0.000825( 7) 0.000000( 37) 0.001117( 67) 8 Ag 0.000199( 8) -0.000071( 38) -0.002059( 68) 9 Ag 0.000000( 9) -0.001587( 39) 0.000875( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005513( 70) 11 Ag 0.000000( 11) 0.001587( 41) 0.000875( 71) 12 Ag -0.000199( 12) 0.000071( 42) -0.002059( 72) 13 Ag 0.000825( 13) 0.000000( 43) 0.001117( 73) 14 Ag -0.000199( 14) -0.000071( 44) -0.002059( 74) 15 Ag 0.001993( 15) -0.000436( 45) -0.000732( 75) 16 Ag 0.003580( 16) -0.003079( 46) -0.001363( 76) 17 Ag -0.003580( 17) -0.003079( 47) -0.001363( 77) 18 Ag -0.001993( 18) -0.000436( 48) -0.000732( 78) 19 Ag 0.002284( 19) 0.001044( 49) -0.000356( 79) 20 Ag 0.005038( 20) 0.000607( 50) 0.002152( 80) 21 Ag -0.005038( 21) 0.000607( 51) 0.002152( 81) 22 Ag -0.002284( 22) 0.001044( 52) -0.000356( 82) 23 Ag 0.002284( 23) -0.001044( 53) -0.000356( 83) 24 Ag 0.005038( 24) -0.000607( 54) 0.002152( 84) 25 Ag -0.005038( 25) -0.000607( 55) 0.002152( 85) 26 Ag -0.002284( 26) -0.001044( 56) -0.000356( 86) 27 Ag 0.001993( 27) 0.000436( 57) -0.000732( 87) 28 Ag 0.003580( 28) 0.003079( 58) -0.001363( 88) 29 Ag -0.003580( 29) 0.003079( 59) -0.001363( 89) 30 Ag -0.001993( 30) 0.000436( 60) -0.000732( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006745084 RMS 0.002433566 Leave Link 716 at Wed Jul 30 03:48:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 37 38 39 40 42 41 43 Trust test= 1.81D+00 RLast= 4.72D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.50300 x 1.00585 0.63312 b -0.78431 -0.39760 1.32717 y -2.22296 -1.37927 0.11637 3.93999 d -0.21508 -0.10240 -0.88846 0.92052 1.20077 c 1.26677 0.75629 -0.05048 -2.26850 -0.46805 c c 1.34945 Eigenvalues --- 0.00498 0.05677 0.19450 0.70275 2.49781 Eigenvalues --- 7.49668 RFO step: Lambda=-2.72845451D-05. Quartic linear search produced a step of 0.32097. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90124 -0.00339 -0.00109 0.00118 0.00009 2.90133 x 4.24055 -0.00122 0.00619 -0.01938 -0.01319 4.22736 b 5.88531 0.00374 -0.00045 0.00266 0.00220 5.88751 y 8.41475 0.00126 0.00844 -0.03015 -0.02171 8.39304 d 8.77715 -0.00305 -0.00334 0.00603 0.00269 8.77984 c 12.52011 -0.00120 0.01038 -0.03965 -0.02927 12.49084 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.029269 0.001800 NO RMS Displacement 0.015886 0.001200 NO Predicted change in Energy=-8.566679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 03:48:21 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.535316 -1.535316 2.237022 3 3 Ag 0 -1.535316 1.535316 2.237022 4 4 Ag 0 1.535316 -1.535316 2.237022 5 5 Ag 0 1.535316 1.535316 2.237022 6 6 Ag 0 -3.115537 -3.115537 4.441405 7 7 Ag 0 -3.115537 0.000000 4.441405 8 8 Ag 0 -3.115537 3.115537 4.441405 9 9 Ag 0 0.000000 -3.115537 4.441405 10 10 Ag 0 0.000000 0.000000 4.441405 11 11 Ag 0 0.000000 3.115537 4.441405 12 12 Ag 0 3.115537 -3.115537 4.441405 13 13 Ag 0 3.115537 0.000000 4.441405 14 14 Ag 0 3.115537 3.115537 4.441405 15 15 Ag 0 -4.646093 -4.646093 6.609866 16 16 Ag 0 -1.535316 -4.646093 6.609866 17 17 Ag 0 1.535316 -4.646093 6.609866 18 18 Ag 0 4.646093 -4.646093 6.609866 19 19 Ag 0 -4.646093 -1.535316 6.609866 20 20 Ag 0 -1.535316 -1.535316 6.609866 21 21 Ag 0 1.535316 -1.535316 6.609866 22 22 Ag 0 4.646093 -1.535316 6.609866 23 23 Ag 0 -4.646093 1.535316 6.609866 24 24 Ag 0 -1.535316 1.535316 6.609866 25 25 Ag 0 1.535316 1.535316 6.609866 26 26 Ag 0 4.646093 1.535316 6.609866 27 27 Ag 0 -4.646093 4.646093 6.609866 28 28 Ag 0 -1.535316 4.646093 6.609866 29 29 Ag 0 1.535316 4.646093 6.609866 30 30 Ag 0 4.646093 4.646093 6.609866 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.535316 -1.535316 2.237022 3 47 10471001 -1.535316 1.535316 2.237022 4 47 10471001 1.535316 -1.535316 2.237022 5 47 10471001 1.535316 1.535316 2.237022 6 47 10471001 -3.115537 -3.115537 4.441405 7 47 10471001 -3.115537 0.000000 4.441405 8 47 10471001 -3.115537 3.115537 4.441405 9 47 10471001 0.000000 -3.115537 4.441405 10 47 10471001 0.000000 0.000000 4.441405 11 47 10471001 0.000000 3.115537 4.441405 12 47 10471001 3.115537 -3.115537 4.441405 13 47 10471001 3.115537 0.000000 4.441405 14 47 10471001 3.115537 3.115537 4.441405 15 47 10471001 -4.646093 -4.646093 6.609866 16 47 10471001 -1.535316 -4.646093 6.609866 17 47 10471001 1.535316 -4.646093 6.609866 18 47 10471001 4.646093 -4.646093 6.609866 19 47 10471001 -4.646093 -1.535316 6.609866 20 47 10471001 -1.535316 -1.535316 6.609866 21 47 10471001 1.535316 -1.535316 6.609866 22 47 10471001 4.646093 -1.535316 6.609866 23 47 10471001 -4.646093 1.535316 6.609866 24 47 10471001 -1.535316 1.535316 6.609866 25 47 10471001 1.535316 1.535316 6.609866 26 47 10471001 4.646093 1.535316 6.609866 27 47 10471001 -4.646093 4.646093 6.609866 28 47 10471001 -1.535316 4.646093 6.609866 29 47 10471001 1.535316 4.646093 6.609866 30 47 10471001 4.646093 4.646093 6.609866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.117476 0.000000 3 Ag 3.117476 3.070632 0.000000 4 Ag 3.117476 3.070632 4.342529 0.000000 5 Ag 3.117476 4.342529 3.070632 3.070632 0.000000 6 Ag 6.256134 3.139029 5.383942 5.383942 6.936870 7 Ag 5.425187 3.116665 3.116665 5.370934 5.370934 8 Ag 6.256134 5.383942 3.139029 6.936870 5.383942 9 Ag 5.425187 3.116665 5.370934 3.116665 5.370934 10 Ag 4.441405 3.094139 3.094139 3.094139 3.094139 11 Ag 5.425187 5.370934 3.116665 5.370934 3.116665 12 Ag 6.256134 5.383942 6.936870 3.139029 5.383942 13 Ag 5.425187 5.370934 5.370934 3.116665 3.116665 14 Ag 6.256134 6.936870 5.383942 5.383942 3.139029 15 Ag 9.320016 6.202874 8.185874 8.185874 9.774529 16 Ag 8.223972 5.366443 7.571763 6.182838 8.170702 17 Ag 8.223972 6.182838 8.170702 5.366443 7.571763 18 Ag 9.320016 8.185874 9.774529 6.202874 8.185874 19 Ag 8.223972 5.366443 6.182838 7.571763 8.170702 20 Ag 6.957350 4.372845 5.343271 5.343271 6.162737 21 Ag 6.957350 5.343271 6.162737 4.372845 5.343271 22 Ag 8.223972 7.571763 8.170702 5.366443 6.182838 23 Ag 8.223972 6.182838 5.366443 8.170702 7.571763 24 Ag 6.957350 5.343271 4.372845 6.162737 5.343271 25 Ag 6.957350 6.162737 5.343271 5.343271 4.372845 26 Ag 8.223972 8.170702 7.571763 6.182838 5.366443 27 Ag 9.320016 8.185874 6.202874 9.774529 8.185874 28 Ag 8.223972 7.571763 5.366443 8.170702 6.182838 29 Ag 8.223972 8.170702 6.182838 7.571763 5.366443 30 Ag 9.320016 9.774529 8.185874 8.185874 6.202874 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.115537 0.000000 8 Ag 6.231073 3.115537 0.000000 9 Ag 3.115537 4.406034 6.966552 0.000000 10 Ag 4.406034 3.115537 4.406034 3.115537 0.000000 11 Ag 6.966552 4.406034 3.115537 6.231073 3.115537 12 Ag 6.231073 6.966552 8.812068 3.115537 4.406034 13 Ag 6.966552 6.231073 6.966552 4.406034 3.115537 14 Ag 8.812068 6.966552 6.231073 6.966552 4.406034 15 Ag 3.063892 5.350795 8.202910 5.350795 6.919147 16 Ag 3.089001 5.365212 8.212321 3.066272 5.352159 17 Ag 5.354928 6.922343 9.304598 3.066272 5.352159 18 Ag 8.202910 9.302221 11.188745 5.350795 6.919147 19 Ag 3.089001 3.066272 5.354928 5.365212 5.352159 20 Ag 3.113907 3.091361 5.369334 3.091361 3.068650 21 Ag 5.369334 5.356290 6.925538 3.091361 3.068650 22 Ag 8.212321 8.203799 9.304598 5.365212 5.352159 23 Ag 5.354928 3.066272 3.089001 6.922343 5.352159 24 Ag 5.369334 3.091361 3.113907 5.356290 3.068650 25 Ag 6.925538 5.356290 5.369334 5.356290 3.068650 26 Ag 9.304598 8.203799 8.212321 6.922343 5.352159 27 Ag 8.202910 5.350795 3.063892 9.302221 6.919147 28 Ag 8.212321 5.365212 3.089001 8.203799 5.352159 29 Ag 9.304598 6.922343 5.354928 8.203799 5.352159 30 Ag 11.188745 9.302221 8.202910 9.302221 6.919147 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.966552 0.000000 13 Ag 4.406034 3.115537 0.000000 14 Ag 3.115537 6.231073 3.115537 0.000000 15 Ag 9.302221 8.202910 9.302221 11.188745 0.000000 16 Ag 8.203799 5.354928 6.922343 9.304598 3.110778 17 Ag 8.203799 3.089001 5.365212 8.212321 6.181409 18 Ag 9.302221 3.063892 5.350795 8.202910 9.292187 19 Ag 6.922343 8.212321 8.203799 9.304598 3.110778 20 Ag 5.356290 5.369334 5.356290 6.925538 4.399304 21 Ag 5.356290 3.113907 3.091361 5.369334 6.920026 22 Ag 6.922343 3.089001 3.066272 5.354928 9.799065 23 Ag 5.365212 9.304598 8.203799 8.212321 6.181409 24 Ag 3.091361 6.925538 5.356290 5.369334 6.920026 25 Ag 3.091361 5.369334 3.091361 3.113907 8.741833 26 Ag 5.365212 5.354928 3.066272 3.089001 11.160401 27 Ag 5.350795 11.188745 9.302221 8.202910 9.292187 28 Ag 3.066272 9.304598 6.922343 5.354928 9.799065 29 Ag 3.066272 8.212321 5.365212 3.089001 11.160401 30 Ag 5.350795 8.202910 5.350795 3.063892 13.141136 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.070632 0.000000 18 Ag 6.181409 3.110778 0.000000 19 Ag 4.399304 6.920026 9.799065 0.000000 20 Ag 3.110778 4.371009 6.920026 3.110778 0.000000 21 Ag 4.371009 3.110778 4.399304 6.181409 3.070632 22 Ag 6.920026 4.399304 3.110778 9.292187 6.181409 23 Ag 6.920026 8.741833 11.160401 3.070632 4.371009 24 Ag 6.181409 6.902072 8.741833 4.371009 3.070632 25 Ag 6.902072 6.181409 6.920026 6.902072 4.342529 26 Ag 8.741833 6.920026 6.181409 9.786394 6.902072 27 Ag 9.799065 11.160401 13.141136 6.181409 6.920026 28 Ag 9.292187 9.786394 11.160401 6.920026 6.181409 29 Ag 9.786394 9.292187 9.799065 8.741833 6.902072 30 Ag 11.160401 9.799065 9.292187 11.160401 8.741833 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.110778 0.000000 23 Ag 6.902072 9.786394 0.000000 24 Ag 4.342529 6.902072 3.110778 0.000000 25 Ag 3.070632 4.371009 6.181409 3.070632 0.000000 26 Ag 4.371009 3.070632 9.292187 6.181409 3.110778 27 Ag 8.741833 11.160401 3.110778 4.399304 6.920026 28 Ag 6.902072 8.741833 4.399304 3.110778 4.371009 29 Ag 6.181409 6.920026 6.920026 4.371009 3.110778 30 Ag 6.920026 6.181409 9.799065 6.920026 4.399304 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.799065 0.000000 28 Ag 6.920026 3.110778 0.000000 29 Ag 4.399304 6.181409 3.070632 0.000000 30 Ag 3.110778 9.292187 6.181409 3.110778 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.155953 2 47 10471001 1.535316 1.535316 2.918932 3 47 10471001 -1.535316 1.535316 2.918932 4 47 10471001 1.535316 -1.535316 2.918932 5 47 10471001 -1.535316 -1.535316 2.918932 6 47 10471001 3.115537 3.115537 0.714548 7 47 10471001 0.000000 3.115537 0.714548 8 47 10471001 -3.115537 3.115537 0.714548 9 47 10471001 3.115537 0.000000 0.714548 10 47 10471001 0.000000 0.000000 0.714548 11 47 10471001 -3.115537 0.000000 0.714548 12 47 10471001 3.115537 -3.115537 0.714548 13 47 10471001 0.000000 -3.115537 0.714548 14 47 10471001 -3.115537 -3.115537 0.714548 15 47 10471001 4.646093 4.646093 -1.453913 16 47 10471001 4.646093 1.535316 -1.453913 17 47 10471001 4.646093 -1.535316 -1.453913 18 47 10471001 4.646093 -4.646093 -1.453913 19 47 10471001 1.535316 4.646093 -1.453913 20 47 10471001 1.535316 1.535316 -1.453913 21 47 10471001 1.535316 -1.535316 -1.453913 22 47 10471001 1.535316 -4.646093 -1.453913 23 47 10471001 -1.535316 4.646093 -1.453913 24 47 10471001 -1.535316 1.535316 -1.453913 25 47 10471001 -1.535316 -1.535316 -1.453913 26 47 10471001 -1.535316 -4.646093 -1.453913 27 47 10471001 -4.646093 4.646093 -1.453913 28 47 10471001 -4.646093 1.535316 -1.453913 29 47 10471001 -4.646093 -1.535316 -1.453913 30 47 10471001 -4.646093 -4.646093 -1.453913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131940 0.0131940 0.0091186 Leave Link 202 at Wed Jul 30 03:48:32 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15849.8137127167 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 03:48:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95238. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 03:50:09 2008, MaxMem= 1009254400 cpu: 147.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 03:50:20 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29630.2111135677 Leave Link 401 at Wed Jul 30 03:51:22 2008, MaxMem= 1009254400 cpu: 102.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28370498946 DIIS: error= 3.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28370498946 IErMin= 1 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.60D-05 MaxDP=2.47D-02 OVMax= 9.91D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 8.99D-05 CP: 1.00D+00 E= -4347.28371425791 Delta-E= -0.000009268457 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28371425791 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.100D+01 Coeff: -0.114D-02 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=3.05D-03 DE=-9.27D-06 OVMax= 4.28D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.04D+00 E= -4347.28371496001 Delta-E= -0.000000702094 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28371496001 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.445D+00 0.571D+00 Coeff: -0.160D-01 0.445D+00 0.571D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=2.42D-04 DE=-7.02D-07 OVMax= 2.04D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.05D+00 9.22D-01 E= -4347.28371537110 Delta-E= -0.000000411095 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28371537110 IErMin= 4 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02-0.796D-01 0.134D+00 0.947D+00 Coeff: -0.154D-02-0.796D-01 0.134D+00 0.947D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.64D-04 DE=-4.11D-07 OVMax= 1.85D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.05D+00 1.03D+00 9.80D-01 E= -4347.28371548810 Delta-E= -0.000000116994 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28371548810 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.115D+00-0.968D-01 0.231D+00 0.978D+00 Coeff: 0.242D-02-0.115D+00-0.968D-01 0.231D+00 0.978D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=6.03D-05 DE=-1.17D-07 OVMax= 1.35D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 1.05D+00 1.07D+00 1.15D+00 1.42D+00 E= -4347.28371553816 Delta-E= -0.000000050070 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28371553816 IErMin= 6 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-04 0.276D-01-0.965D-02-0.174D+00-0.109D+00 0.127D+01 Coeff: -0.198D-04 0.276D-01-0.965D-02-0.174D+00-0.109D+00 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=1.10D-04 DE=-5.01D-08 OVMax= 7.97D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.05D+00 1.06D+00 1.17D+00 1.77D+00 CP: 1.51D+00 E= -4347.28371555830 Delta-E= -0.000000020136 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28371555830 IErMin= 7 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-03 0.391D-01 0.245D-01-0.112D+00-0.254D+00 0.307D+00 Coeff-Com: 0.996D+00 Coeff: -0.648D-03 0.391D-01 0.245D-01-0.112D+00-0.254D+00 0.307D+00 Coeff: 0.996D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=5.59D-05 DE=-2.01D-08 OVMax= 4.84D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.05D+00 1.05D+00 1.16D+00 1.88D+00 CP: 1.86D+00 1.65D+00 E= -4347.28371556517 Delta-E= -0.000000006872 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28371556517 IErMin= 8 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-04-0.745D-02 0.292D-02 0.409D-01 0.253D-01-0.289D+00 Coeff-Com: 0.317D-01 0.120D+01 Coeff: 0.270D-04-0.745D-02 0.292D-02 0.409D-01 0.253D-01-0.289D+00 Coeff: 0.317D-01 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.43D-05 DE=-6.87D-09 OVMax= 2.76D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 1.05D+00 1.05D+00 1.17D+00 1.90D+00 CP: 1.94D+00 2.17D+00 1.40D+00 E= -4347.28371555787 Delta-E= 0.000000007301 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4347.28371556517 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.153D-01-0.597D-02 0.534D-01 0.908D-01-0.225D+00 Coeff-Com: -0.306D+00 0.627D+00 0.781D+00 Coeff: 0.202D-03-0.153D-01-0.597D-02 0.534D-01 0.908D-01-0.225D+00 Coeff: -0.306D+00 0.627D+00 0.781D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.27D-05 DE= 7.30D-09 OVMax= 1.55D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.05D+00 1.05D+00 1.17D+00 1.90D+00 CP: 1.99D+00 2.43D+00 1.87D+00 1.26D+00 E= -4347.28371555224 Delta-E= 0.000000005632 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4347.28371556517 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04 0.448D-03-0.128D-02-0.805D-02-0.193D-03 0.734D-01 Coeff-Com: -0.484D-01-0.303D+00-0.132D-01 0.130D+01 Coeff: 0.290D-04 0.448D-03-0.128D-02-0.805D-02-0.193D-03 0.734D-01 Coeff: -0.484D-01-0.303D+00-0.132D-01 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.83D-05 DE= 5.63D-09 OVMax= 1.85D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.05D+00 1.05D+00 1.17D+00 1.89D+00 CP: 2.01D+00 2.62D+00 2.21D+00 1.82D+00 1.76D+00 E= -4347.28371554894 Delta-E= 0.000000003300 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -4347.28371556517 IErMin=11 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 6.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-04 0.567D-02 0.264D-02-0.203D-01-0.311D-01 0.692D-01 Coeff-Com: 0.123D+00-0.190D+00-0.365D+00-0.508D-01 0.146D+01 Coeff: -0.740D-04 0.567D-02 0.264D-02-0.203D-01-0.311D-01 0.692D-01 Coeff: 0.123D+00-0.190D+00-0.365D+00-0.508D-01 0.146D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=1.08D-05 DE= 3.30D-09 OVMax= 1.68D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.88D+00 CP: 2.01D+00 2.78D+00 2.47D+00 2.23D+00 2.69D+00 CP: 1.99D+00 E= -4347.28371554756 Delta-E= 0.000000001382 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -4347.28371556517 IErMin=12 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 7.66D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-05-0.781D-03 0.279D-03 0.507D-02 0.408D-02-0.389D-01 Coeff-Com: 0.844D-02 0.149D+00-0.319D-01-0.467D+00 0.211D-01 0.135D+01 Coeff: -0.253D-05-0.781D-03 0.279D-03 0.507D-02 0.408D-02-0.389D-01 Coeff: 0.844D-02 0.149D+00-0.319D-01-0.467D+00 0.211D-01 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=6.15D-06 DE= 1.38D-09 OVMax= 1.11D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.88D+00 2.62D+00 2.47D+00 3.00D+00 CP: 2.75D+00 1.88D+00 E= -4347.28371554924 Delta-E= -0.000000001681 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -4347.28371556517 IErMin=13 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 7.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04-0.181D-02-0.797D-03 0.657D-02 0.961D-02-0.218D-01 Coeff-Com: -0.397D-01 0.779D-01 0.779D-01 0.283D-01-0.482D+00 0.107D+00 Coeff-Com: 0.124D+01 Coeff: 0.241D-04-0.181D-02-0.797D-03 0.657D-02 0.961D-02-0.218D-01 Coeff: -0.397D-01 0.779D-01 0.779D-01 0.283D-01-0.482D+00 0.107D+00 Coeff: 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=4.34D-06 DE=-1.68D-09 OVMax= 5.15D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 8.56D-09 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.93D+00 2.70D+00 2.55D+00 3.00D+00 CP: 3.00D+00 2.52D+00 1.91D+00 E= -4347.28371554901 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -4347.28371556517 IErMin=14 ErrMin= 1.61D-08 ErrMax= 1.61D-08 EMaxC= 1.00D-01 BMatC= 6.04D-14 BMatP= 2.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-05-0.760D-04-0.195D-03-0.359D-03 0.341D-03 0.657D-02 Coeff-Com: -0.603D-02-0.274D-01 0.494D-02 0.152D+00-0.640D-01-0.354D+00 Coeff-Com: 0.949D-01 0.119D+01 Coeff: 0.500D-05-0.760D-04-0.195D-03-0.359D-03 0.341D-03 0.657D-02 Coeff: -0.603D-02-0.274D-01 0.494D-02 0.152D+00-0.640D-01-0.354D+00 Coeff: 0.949D-01 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.07D-06 DE= 2.33D-10 OVMax= 1.85D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 4.59D-09 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.95D+00 2.72D+00 2.56D+00 3.00D+00 CP: 3.00D+00 2.79D+00 2.33D+00 1.55D+00 E= -4347.28371550938 Delta-E= 0.000000039625 Rises=F Damp=F DIIS: error= 7.11D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 8 EnMin= -4347.28371556517 IErMin=15 ErrMin= 7.11D-09 ErrMax= 7.11D-09 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 6.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-05 0.599D-03 0.234D-03-0.210D-02-0.323D-02 0.735D-02 Coeff-Com: 0.135D-01-0.277D-01-0.307D-01 0.471D-02 0.158D+00-0.600D-01 Coeff-Com: -0.416D+00 0.116D+00 0.124D+01 Coeff: -0.843D-05 0.599D-03 0.234D-03-0.210D-02-0.323D-02 0.735D-02 Coeff: 0.135D-01-0.277D-01-0.307D-01 0.471D-02 0.158D+00-0.600D-01 Coeff: -0.416D+00 0.116D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=4.24D-07 DE= 3.96D-08 OVMax= 9.15D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.12D-09 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.95D+00 2.74D+00 2.57D+00 3.00D+00 CP: 3.00D+00 2.92D+00 2.55D+00 1.91D+00 1.58D+00 E= -4347.28371543297 Delta-E= 0.000000076408 Rises=F Damp=F DIIS: error= 3.04D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin= 8 EnMin= -4347.28371556517 IErMin=16 ErrMin= 3.04D-09 ErrMax= 3.04D-09 EMaxC= 1.00D-01 BMatC= 2.29D-15 BMatP= 1.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.20D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.111D-04 0.187D-04 0.640D-04-0.122D-03-0.578D-03 0.360D-03 Coeff-Com: 0.407D-02-0.107D-02-0.212D-01 0.744D-02 0.519D-01-0.840D-02 Coeff-Com: -0.166D+00-0.697D-01 0.120D+01 Coeff: 0.111D-04 0.187D-04 0.640D-04-0.122D-03-0.578D-03 0.360D-03 Coeff: 0.407D-02-0.107D-02-0.212D-01 0.744D-02 0.519D-01-0.840D-02 Coeff: -0.166D+00-0.697D-01 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.50D-09 MaxDP=1.43D-07 DE= 7.64D-08 OVMax= 2.48D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 1.28D-09 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.95D+00 2.74D+00 2.57D+00 3.00D+00 CP: 3.00D+00 2.95D+00 2.61D+00 2.00D+00 1.72D+00 CP: 1.56D+00 E= -4347.28371536476 Delta-E= 0.000000068208 Rises=F Damp=F DIIS: error= 1.39D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin= 7 EnMin= -4347.28371556517 IErMin=16 ErrMin= 1.39D-09 ErrMax= 1.39D-09 EMaxC= 1.00D-01 BMatC= 6.25D-16 BMatP= 2.29D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.16D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.643D-05 0.419D-04-0.405D-04-0.304D-03 0.118D-04 0.208D-02 Coeff-Com: 0.496D-03-0.713D-02-0.448D-02 0.205D-01 0.207D-01-0.591D-01 Coeff-Com: -0.133D+00 0.340D+00 0.820D+00 Coeff: 0.643D-05 0.419D-04-0.405D-04-0.304D-03 0.118D-04 0.208D-02 Coeff: 0.496D-03-0.713D-02-0.448D-02 0.205D-01 0.207D-01-0.591D-01 Coeff: -0.133D+00 0.340D+00 0.820D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=6.84D-08 DE= 6.82D-08 OVMax= 7.79D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.88D-09 CP: 1.00D+00 1.05D+00 1.05D+00 1.18D+00 1.87D+00 CP: 2.01D+00 2.96D+00 2.74D+00 2.57D+00 3.00D+00 CP: 3.00D+00 2.96D+00 2.62D+00 1.97D+00 1.62D+00 CP: 1.65D+00 1.45D+00 E= -4347.28371546859 Delta-E= -0.000000103824 Rises=F Damp=F DIIS: error= 1.27D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin= 6 EnMin= -4347.28371556517 IErMin=16 ErrMin= 1.27D-09 ErrMax= 1.27D-09 EMaxC= 1.00D-01 BMatC= 3.75D-16 BMatP= 6.25D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.19D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.183D-04-0.120D-04-0.103D-03 0.195D-04 0.549D-03 0.907D-04 Coeff-Com: -0.311D-02 0.892D-03 0.780D-02-0.178D-02-0.237D-01-0.155D-01 Coeff-Com: 0.165D+00-0.146D-01 0.884D+00 Coeff: 0.183D-04-0.120D-04-0.103D-03 0.195D-04 0.549D-03 0.907D-04 Coeff: -0.311D-02 0.892D-03 0.780D-02-0.178D-02-0.237D-01-0.155D-01 Coeff: 0.165D+00-0.146D-01 0.884D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.07D-09 MaxDP=6.35D-08 DE=-1.04D-07 OVMax= 1.68D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28371547 A.U. after 18 cycles Convg = 0.2074D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635007230190D+03 PE=-4.112826758953D+04 EE= 1.929616293115D+04 Leave Link 502 at Wed Jul 30 05:16:05 2008, MaxMem= 1009254400 cpu: 10081.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95238. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 05:18:31 2008, MaxMem= 1009254400 cpu: 253.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 05:18:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 05:39:08 2008, MaxMem= 1009254400 cpu: 2419.4 (Enter /share/apps//g03/l716.exe) Dipole =-9.06652531D-12-2.01794137D-12-4.01499639D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000880734 2 47 -0.002715722 -0.006795827 -0.000391711 3 47 -0.002715722 0.006795827 -0.000391711 4 47 0.002715722 -0.006795827 -0.000391711 5 47 0.002715722 0.006795827 -0.000391711 6 47 0.000196580 0.000068222 -0.002113096 7 47 -0.000857142 0.000000000 0.001079585 8 47 0.000196580 -0.000068222 -0.002113096 9 47 0.000000000 -0.001616840 0.000826017 10 47 0.000000000 0.000000000 0.005509597 11 47 0.000000000 0.001616840 0.000826017 12 47 -0.000196580 0.000068222 -0.002113096 13 47 0.000857142 0.000000000 0.001079585 14 47 -0.000196580 -0.000068222 -0.002113096 15 47 0.001994273 -0.000435923 -0.000712932 16 47 0.003557461 -0.003092262 -0.001300858 17 47 -0.003557461 -0.003092262 -0.001300858 18 47 -0.001994273 -0.000435923 -0.000712932 19 47 0.002254197 0.001035291 -0.000285913 20 47 0.005007587 0.000569384 0.002254126 21 47 -0.005007587 0.000569384 0.002254126 22 47 -0.002254197 0.001035291 -0.000285913 23 47 0.002254197 -0.001035291 -0.000285913 24 47 0.005007587 -0.000569384 0.002254126 25 47 -0.005007587 -0.000569384 0.002254126 26 47 -0.002254197 -0.001035291 -0.000285913 27 47 0.001994273 0.000435923 -0.000712932 28 47 0.003557461 0.003092262 -0.001300858 29 47 -0.003557461 0.003092262 -0.001300858 30 47 -0.001994273 0.000435923 -0.000712932 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795827 RMS 0.002439517 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000881( 61) 2 Ag -0.002716( 2) -0.006796( 32) -0.000392( 62) 3 Ag -0.002716( 3) 0.006796( 33) -0.000392( 63) 4 Ag 0.002716( 4) -0.006796( 34) -0.000392( 64) 5 Ag 0.002716( 5) 0.006796( 35) -0.000392( 65) 6 Ag 0.000197( 6) 0.000068( 36) -0.002113( 66) 7 Ag -0.000857( 7) 0.000000( 37) 0.001080( 67) 8 Ag 0.000197( 8) -0.000068( 38) -0.002113( 68) 9 Ag 0.000000( 9) -0.001617( 39) 0.000826( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005510( 70) 11 Ag 0.000000( 11) 0.001617( 41) 0.000826( 71) 12 Ag -0.000197( 12) 0.000068( 42) -0.002113( 72) 13 Ag 0.000857( 13) 0.000000( 43) 0.001080( 73) 14 Ag -0.000197( 14) -0.000068( 44) -0.002113( 74) 15 Ag 0.001994( 15) -0.000436( 45) -0.000713( 75) 16 Ag 0.003557( 16) -0.003092( 46) -0.001301( 76) 17 Ag -0.003557( 17) -0.003092( 47) -0.001301( 77) 18 Ag -0.001994( 18) -0.000436( 48) -0.000713( 78) 19 Ag 0.002254( 19) 0.001035( 49) -0.000286( 79) 20 Ag 0.005008( 20) 0.000569( 50) 0.002254( 80) 21 Ag -0.005008( 21) 0.000569( 51) 0.002254( 81) 22 Ag -0.002254( 22) 0.001035( 52) -0.000286( 82) 23 Ag 0.002254( 23) -0.001035( 53) -0.000286( 83) 24 Ag 0.005008( 24) -0.000569( 54) 0.002254( 84) 25 Ag -0.005008( 25) -0.000569( 55) 0.002254( 85) 26 Ag -0.002254( 26) -0.001035( 56) -0.000286( 86) 27 Ag 0.001994( 27) 0.000436( 57) -0.000713( 87) 28 Ag 0.003557( 28) 0.003092( 58) -0.001301( 88) 29 Ag -0.003557( 29) 0.003092( 59) -0.001301( 89) 30 Ag -0.001994( 30) 0.000436( 60) -0.000713( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006795827 RMS 0.002439517 Leave Link 716 at Wed Jul 30 05:39:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 40 42 41 43 44 Trust test= 1.82D+00 RLast= 3.89D-02 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.28803 x 1.04558 0.76678 b -0.58289 -0.50576 1.17492 y -2.15800 -1.41580 0.06794 3.91938 d -0.53493 -0.15585 -0.53222 1.03293 0.81244 c 1.18000 0.72764 0.05421 -2.24101 -0.56600 c c 1.32164 Eigenvalues --- -0.00905 0.06319 0.18213 0.68901 1.91851 Eigenvalues --- 7.43940 RFO step: Lambda=-9.08595119D-03. Quartic linear search produced a step of 0.50398. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.90133 -0.00263 0.00004 -0.00662 -0.00657 2.89475 x 4.22736 -0.00157 -0.00665 0.04332 0.03667 4.26403 b 5.88751 0.00389 0.00111 0.00031 0.00142 5.88893 y 8.39304 0.00087 -0.01094 0.05573 0.04479 8.43783 d 8.77984 -0.00288 0.00136 -0.01924 -0.01789 8.76196 c 12.49084 -0.00018 -0.01475 0.06784 0.05309 12.54393 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.053093 0.001800 NO RMS Displacement 0.033003 0.001200 NO Predicted change in Energy=-7.189890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 05:39:32 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.531838 -1.531838 2.256429 3 3 Ag 0 -1.531838 1.531838 2.256429 4 4 Ag 0 1.531838 -1.531838 2.256429 5 5 Ag 0 1.531838 1.531838 2.256429 6 6 Ag 0 -3.116289 -3.116289 4.465108 7 7 Ag 0 -3.116289 0.000000 4.465108 8 8 Ag 0 -3.116289 3.116289 4.465108 9 9 Ag 0 0.000000 -3.116289 4.465108 10 10 Ag 0 0.000000 0.000000 4.465108 11 11 Ag 0 0.000000 3.116289 4.465108 12 12 Ag 0 3.116289 -3.116289 4.465108 13 13 Ag 0 3.116289 0.000000 4.465108 14 14 Ag 0 3.116289 3.116289 4.465108 15 15 Ag 0 -4.636627 -4.636627 6.637962 16 16 Ag 0 -1.531838 -4.636627 6.637962 17 17 Ag 0 1.531838 -4.636627 6.637962 18 18 Ag 0 4.636627 -4.636627 6.637962 19 19 Ag 0 -4.636627 -1.531838 6.637962 20 20 Ag 0 -1.531838 -1.531838 6.637962 21 21 Ag 0 1.531838 -1.531838 6.637962 22 22 Ag 0 4.636627 -1.531838 6.637962 23 23 Ag 0 -4.636627 1.531838 6.637962 24 24 Ag 0 -1.531838 1.531838 6.637962 25 25 Ag 0 1.531838 1.531838 6.637962 26 26 Ag 0 4.636627 1.531838 6.637962 27 27 Ag 0 -4.636627 4.636627 6.637962 28 28 Ag 0 -1.531838 4.636627 6.637962 29 29 Ag 0 1.531838 4.636627 6.637962 30 30 Ag 0 4.636627 4.636627 6.637962 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.531838 -1.531838 2.256429 3 47 10471001 -1.531838 1.531838 2.256429 4 47 10471001 1.531838 -1.531838 2.256429 5 47 10471001 1.531838 1.531838 2.256429 6 47 10471001 -3.116289 -3.116289 4.465108 7 47 10471001 -3.116289 0.000000 4.465108 8 47 10471001 -3.116289 3.116289 4.465108 9 47 10471001 0.000000 -3.116289 4.465108 10 47 10471001 0.000000 0.000000 4.465108 11 47 10471001 0.000000 3.116289 4.465108 12 47 10471001 3.116289 -3.116289 4.465108 13 47 10471001 3.116289 0.000000 4.465108 14 47 10471001 3.116289 3.116289 4.465108 15 47 10471001 -4.636627 -4.636627 6.637962 16 47 10471001 -1.531838 -4.636627 6.637962 17 47 10471001 1.531838 -4.636627 6.637962 18 47 10471001 4.636627 -4.636627 6.637962 19 47 10471001 -4.636627 -1.531838 6.637962 20 47 10471001 -1.531838 -1.531838 6.637962 21 47 10471001 1.531838 -1.531838 6.637962 22 47 10471001 4.636627 -1.531838 6.637962 23 47 10471001 -4.636627 1.531838 6.637962 24 47 10471001 -1.531838 1.531838 6.637962 25 47 10471001 1.531838 1.531838 6.637962 26 47 10471001 4.636627 1.531838 6.637962 27 47 10471001 -4.636627 4.636627 6.637962 28 47 10471001 -1.531838 4.636627 6.637962 29 47 10471001 1.531838 4.636627 6.637962 30 47 10471001 4.636627 4.636627 6.637962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.128022 0.000000 3 Ag 3.128022 3.063675 0.000000 4 Ag 3.128022 3.063675 4.332691 0.000000 5 Ag 3.128022 4.332691 3.063675 3.063675 0.000000 6 Ag 6.273732 3.146305 5.384592 5.384592 6.934582 7 Ag 5.445039 3.120141 3.120141 5.369346 5.369346 8 Ag 6.273732 5.384592 3.146305 6.934582 5.384592 9 Ag 5.445039 3.120141 5.369346 3.120141 5.369346 10 Ag 4.465108 3.093755 3.093755 3.093755 3.093755 11 Ag 5.445039 5.369346 3.120141 5.369346 3.120141 12 Ag 6.273732 5.384592 6.934582 3.146305 5.384592 13 Ag 5.445039 5.369346 5.369346 3.120141 3.120141 14 Ag 6.273732 6.934582 5.384592 5.384592 3.146305 15 Ag 9.330550 6.203005 8.178479 8.178479 9.762057 16 Ag 8.240593 5.370061 7.566227 6.182529 8.162959 17 Ag 8.240593 6.182529 8.162959 5.370061 7.566227 18 Ag 9.330550 8.178479 9.762057 6.203005 8.178479 19 Ag 8.240593 5.370061 6.182529 7.566227 8.162959 20 Ag 6.982520 4.381533 5.346395 5.346395 6.161984 21 Ag 6.982520 5.346395 6.161984 4.381533 5.346395 22 Ag 8.240593 7.566227 8.162959 5.370061 6.182529 23 Ag 8.240593 6.182529 5.370061 8.162959 7.566227 24 Ag 6.982520 5.346395 4.381533 6.161984 5.346395 25 Ag 6.982520 6.161984 5.346395 5.346395 4.381533 26 Ag 8.240593 8.162959 7.566227 6.182529 5.370061 27 Ag 9.330550 8.178479 6.203005 9.762057 8.178479 28 Ag 8.240593 7.566227 5.370061 8.162959 6.182529 29 Ag 8.240593 8.162959 6.182529 7.566227 5.370061 30 Ag 9.330550 9.762057 8.178479 8.178479 6.203005 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116289 0.000000 8 Ag 6.232579 3.116289 0.000000 9 Ag 3.116289 4.407099 6.968235 0.000000 10 Ag 4.407099 3.116289 4.407099 3.116289 0.000000 11 Ag 6.968235 4.407099 3.116289 6.232579 3.116289 12 Ag 6.232579 6.968235 8.814197 3.116289 4.407099 13 Ag 6.968235 6.232579 6.968235 4.407099 3.116289 14 Ag 8.814197 6.968235 6.232579 6.968235 4.407099 15 Ag 3.056820 5.341445 8.193927 5.341445 6.907816 16 Ag 3.089208 5.360046 8.206065 3.062556 5.344730 17 Ag 5.351430 6.915540 9.296994 3.062556 5.344730 18 Ag 8.193927 9.291250 11.177510 5.341445 6.907816 19 Ag 3.089208 3.062556 5.351430 5.360046 5.344730 20 Ag 3.121261 3.094884 5.369997 3.094884 3.068281 21 Ag 5.369997 5.354709 6.923255 3.094884 3.068281 22 Ag 8.206065 8.196069 9.296994 5.360046 5.344730 23 Ag 5.351430 3.062556 3.089208 6.915540 5.344730 24 Ag 5.369997 3.094884 3.121261 5.354709 3.068281 25 Ag 6.923255 5.354709 5.369997 5.354709 3.068281 26 Ag 9.296994 8.196069 8.206065 6.915540 5.344730 27 Ag 8.193927 5.341445 3.056820 9.291250 6.907816 28 Ag 8.206065 5.360046 3.089208 8.196069 5.344730 29 Ag 9.296994 6.915540 5.351430 8.196069 5.344730 30 Ag 11.177510 9.291250 8.193927 9.291250 6.907816 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.968235 0.000000 13 Ag 4.407099 3.116289 0.000000 14 Ag 3.116289 6.232579 3.116289 0.000000 15 Ag 9.291250 8.193927 9.291250 11.177510 0.000000 16 Ag 8.196069 5.351430 6.915540 9.296994 3.104790 17 Ag 8.196069 3.089208 5.360046 8.206065 6.168465 18 Ag 9.291250 3.056820 5.341445 8.193927 9.273255 19 Ag 6.915540 8.206065 8.196069 9.296994 3.104790 20 Ag 5.354709 5.369997 5.354709 6.923255 4.390836 21 Ag 5.354709 3.121261 3.094884 5.369997 6.905772 22 Ag 6.915540 3.089208 3.062556 5.351430 9.779211 23 Ag 5.360046 9.296994 8.196069 8.206065 6.168465 24 Ag 3.094884 6.923255 5.354709 5.369997 6.905772 25 Ag 3.094884 5.369997 3.094884 3.121261 8.723527 26 Ag 5.360046 5.351430 3.062556 3.089208 11.137469 27 Ag 5.341445 11.177510 9.291250 8.193927 9.273255 28 Ag 3.062556 9.296994 6.915540 5.351430 9.779211 29 Ag 3.062556 8.206065 5.360046 3.089208 11.137469 30 Ag 5.341445 8.193927 5.341445 3.056820 13.114363 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.063675 0.000000 18 Ag 6.168465 3.104790 0.000000 19 Ag 4.390836 6.905772 9.779211 0.000000 20 Ag 3.104790 4.361860 6.905772 3.104790 0.000000 21 Ag 4.361860 3.104790 4.390836 6.168465 3.063675 22 Ag 6.905772 4.390836 3.104790 9.273255 6.168465 23 Ag 6.905772 8.723527 11.137469 3.063675 4.361860 24 Ag 6.168465 6.887385 8.723527 4.361860 3.063675 25 Ag 6.887385 6.168465 6.905772 6.887385 4.332691 26 Ag 8.723527 6.905772 6.168465 9.766236 6.887385 27 Ag 9.779211 11.137469 13.114363 6.168465 6.905772 28 Ag 9.273255 9.766236 11.137469 6.905772 6.168465 29 Ag 9.766236 9.273255 9.779211 8.723527 6.887385 30 Ag 11.137469 9.779211 9.273255 11.137469 8.723527 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.104790 0.000000 23 Ag 6.887385 9.766236 0.000000 24 Ag 4.332691 6.887385 3.104790 0.000000 25 Ag 3.063675 4.361860 6.168465 3.063675 0.000000 26 Ag 4.361860 3.063675 9.273255 6.168465 3.104790 27 Ag 8.723527 11.137469 3.104790 4.390836 6.905772 28 Ag 6.887385 8.723527 4.390836 3.104790 4.361860 29 Ag 6.168465 6.905772 6.905772 4.361860 3.104790 30 Ag 6.905772 6.168465 9.779211 6.905772 4.390836 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.779211 0.000000 28 Ag 6.905772 3.104790 0.000000 29 Ag 4.390836 6.168465 3.063675 0.000000 30 Ag 3.104790 9.273255 6.168465 3.104790 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.180636 2 47 10471001 1.531838 1.531838 2.924207 3 47 10471001 -1.531838 1.531838 2.924207 4 47 10471001 1.531838 -1.531838 2.924207 5 47 10471001 -1.531838 -1.531838 2.924207 6 47 10471001 3.116289 3.116289 0.715528 7 47 10471001 0.000000 3.116289 0.715528 8 47 10471001 -3.116289 3.116289 0.715528 9 47 10471001 3.116289 0.000000 0.715528 10 47 10471001 0.000000 0.000000 0.715528 11 47 10471001 -3.116289 0.000000 0.715528 12 47 10471001 3.116289 -3.116289 0.715528 13 47 10471001 0.000000 -3.116289 0.715528 14 47 10471001 -3.116289 -3.116289 0.715528 15 47 10471001 4.636627 4.636627 -1.457326 16 47 10471001 4.636627 1.531838 -1.457326 17 47 10471001 4.636627 -1.531838 -1.457326 18 47 10471001 4.636627 -4.636627 -1.457326 19 47 10471001 1.531838 4.636627 -1.457326 20 47 10471001 1.531838 1.531838 -1.457326 21 47 10471001 1.531838 -1.531838 -1.457326 22 47 10471001 1.531838 -4.636627 -1.457326 23 47 10471001 -1.531838 4.636627 -1.457326 24 47 10471001 -1.531838 1.531838 -1.457326 25 47 10471001 -1.531838 -1.531838 -1.457326 26 47 10471001 -1.531838 -4.636627 -1.457326 27 47 10471001 -4.636627 4.636627 -1.457326 28 47 10471001 -4.636627 1.531838 -1.457326 29 47 10471001 -4.636627 -1.531838 -1.457326 30 47 10471001 -4.636627 -4.636627 -1.457326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132033 0.0132033 0.0091469 Leave Link 202 at Wed Jul 30 05:39:44 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15857.7249846022 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 05:39:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95322. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 05:41:20 2008, MaxMem= 1009254400 cpu: 146.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 05:41:31 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29618.5545520645 Leave Link 401 at Wed Jul 30 05:42:34 2008, MaxMem= 1009254400 cpu: 97.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28366725310 DIIS: error= 6.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28366725310 IErMin= 1 ErrMin= 6.51D-04 ErrMax= 6.51D-04 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 6.89D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=4.00D-02 OVMax= 1.80D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 2.48D-04 CP: 1.00D+00 E= -4347.28370931920 Delta-E= -0.000042066102 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28370931920 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 6.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.102D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=4.41D-03 DE=-4.21D-05 OVMax= 8.04D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 1.00D+00 1.04D+00 E= -4347.28371209346 Delta-E= -0.000002774261 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28371209346 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.361D+00 0.654D+00 Coeff: -0.153D-01 0.361D+00 0.654D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=6.41D-04 DE=-2.77D-06 OVMax= 3.58D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.00D+00 1.05D+00 1.01D+00 E= -4347.28371292139 Delta-E= -0.000000827931 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28371292139 IErMin= 4 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.129D+00 0.206D+00 0.923D+00 Coeff: 0.446D-03-0.129D+00 0.206D+00 0.923D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=7.70D-04 DE=-8.28D-07 OVMax= 5.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.04D+00 1.13D+00 1.01D+00 E= -4347.28371333204 Delta-E= -0.000000410648 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28371333204 IErMin= 5 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 8.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.106D+00-0.611D-01 0.333D+00 0.831D+00 Coeff: 0.270D-02-0.106D+00-0.611D-01 0.333D+00 0.831D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.18D-04 DE=-4.11D-07 OVMax= 3.12D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.04D+00 1.13D+00 1.21D+00 1.37D+00 E= -4347.28371346853 Delta-E= -0.000000136490 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28371346853 IErMin= 6 ErrMin= 4.97D-06 ErrMax= 4.97D-06 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03 0.422D-01-0.414D-01-0.212D+00-0.160D+00 0.137D+01 Coeff: -0.286D-03 0.422D-01-0.414D-01-0.212D+00-0.160D+00 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=2.68D-04 DE=-1.36D-07 OVMax= 3.95D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 1.04D+00 1.11D+00 1.34D+00 1.83D+00 CP: 1.84D+00 E= -4347.28371354807 Delta-E= -0.000000079544 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28371354807 IErMin= 7 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-03 0.410D-01 0.134D-01-0.129D+00-0.290D+00 0.173D+00 Coeff-Com: 0.119D+01 Coeff: -0.888D-03 0.410D-01 0.134D-01-0.129D+00-0.290D+00 0.173D+00 Coeff: 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.17D-04 DE=-7.95D-08 OVMax= 3.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.03D+00 1.10D+00 1.42D+00 2.05D+00 CP: 2.62D+00 2.02D+00 E= -4347.28371357959 Delta-E= -0.000000031519 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28371357959 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.407D-01 0.148D-01 0.176D+00 0.181D+00-0.759D+00 Coeff-Com: -0.410D+00 0.184D+01 Coeff: 0.565D-03-0.407D-01 0.148D-01 0.176D+00 0.181D+00-0.759D+00 Coeff: -0.410D+00 0.184D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.62D-04 DE=-3.15D-08 OVMax= 3.52D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 1.00D+00 1.03D+00 1.10D+00 1.51D+00 2.18D+00 CP: 3.00D+00 3.00D+00 2.22D+00 E= -4347.28371359510 Delta-E= -0.000000015512 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28371359510 IErMin= 9 ErrMin= 7.55D-07 ErrMax= 7.55D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 6.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.858D-02-0.462D-02 0.246D-01 0.636D-01 0.492D-02 Coeff-Com: -0.316D+00-0.276D-01 0.126D+01 Coeff: 0.201D-03-0.858D-02-0.462D-02 0.246D-01 0.636D-01 0.492D-02 Coeff: -0.316D+00-0.276D-01 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.23D-04 DE=-1.55D-08 OVMax= 1.39D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.03D+00 1.10D+00 1.55D+00 2.21D+00 CP: 3.00D+00 3.00D+00 2.93D+00 1.92D+00 E= -4347.28371359399 Delta-E= 0.000000001110 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28371359510 IErMin=10 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.109D-01-0.512D-02-0.520D-01-0.409D-01 0.233D+00 Coeff-Com: 0.862D-01-0.619D+00 0.269D+00 0.112D+01 Coeff: -0.129D-03 0.109D-01-0.512D-02-0.520D-01-0.409D-01 0.233D+00 Coeff: 0.862D-01-0.619D+00 0.269D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=4.64D-05 DE= 1.11D-09 OVMax= 7.11D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.03D+00 1.10D+00 1.57D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.36D+00 1.42D+00 E= -4347.28371360145 Delta-E= -0.000000007454 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28371360145 IErMin=11 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.591D-02-0.317D-03-0.238D-01-0.260D-01 0.589D-01 Coeff-Com: 0.115D+00-0.165D+00-0.301D+00 0.311D+00 0.103D+01 Coeff: -0.102D-03 0.591D-02-0.317D-03-0.238D-01-0.260D-01 0.589D-01 Coeff: 0.115D+00-0.165D+00-0.301D+00 0.311D+00 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.11D-05 DE=-7.45D-09 OVMax= 3.23D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.03D+00 1.10D+00 1.58D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.55D+00 1.73D+00 CP: 1.47D+00 E= -4347.28371359256 Delta-E= 0.000000008884 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.28371360145 IErMin=12 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-06-0.113D-02 0.188D-02 0.683D-02 0.198D-02-0.489D-01 Coeff-Com: 0.213D-01 0.129D+00-0.193D+00-0.229D+00 0.385D+00 0.926D+00 Coeff: 0.424D-06-0.113D-02 0.188D-02 0.683D-02 0.198D-02-0.489D-01 Coeff: 0.213D-01 0.129D+00-0.193D+00-0.229D+00 0.385D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=1.04D-05 DE= 8.88D-09 OVMax= 1.02D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.03D+00 1.10D+00 1.58D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.58D+00 1.83D+00 CP: 1.76D+00 1.31D+00 E= -4347.28371359622 Delta-E= -0.000000003653 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.28371360145 IErMin=13 ErrMin= 7.47D-08 ErrMax= 7.47D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04-0.159D-02 0.350D-03 0.663D-02 0.694D-02-0.208D-01 Coeff-Com: -0.297D-01 0.649D-01 0.453D-01-0.151D+00-0.203D+00 0.237D+00 Coeff-Com: 0.104D+01 Coeff: 0.245D-04-0.159D-02 0.350D-03 0.663D-02 0.694D-02-0.208D-01 Coeff: -0.297D-01 0.649D-01 0.453D-01-0.151D+00-0.203D+00 0.237D+00 Coeff: 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=5.21D-06 DE=-3.65D-09 OVMax= 6.59D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.03D+00 1.10D+00 1.58D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.61D+00 1.91D+00 CP: 1.90D+00 1.67D+00 1.34D+00 E= -4347.28371358900 Delta-E= 0.000000007221 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.28371360145 IErMin=14 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-05 0.558D-03-0.584D-03-0.301D-02-0.156D-02 0.172D-01 Coeff-Com: -0.175D-03-0.494D-01 0.608D-01 0.813D-01-0.111D+00-0.289D+00 Coeff-Com: -0.357D-02 0.130D+01 Coeff: -0.367D-05 0.558D-03-0.584D-03-0.301D-02-0.156D-02 0.172D-01 Coeff: -0.175D-03-0.494D-01 0.608D-01 0.813D-01-0.111D+00-0.289D+00 Coeff: -0.357D-02 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.67D-06 DE= 7.22D-09 OVMax= 2.97D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 1.03D+00 1.10D+00 1.58D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.61D+00 1.92D+00 CP: 1.95D+00 1.86D+00 1.70D+00 1.60D+00 E= -4347.28371359762 Delta-E= -0.000000008626 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.28371360145 IErMin=15 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 6.25D-14 BMatP= 3.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05 0.534D-03-0.172D-03-0.231D-02-0.217D-02 0.883D-02 Coeff-Com: 0.621D-02-0.237D-01 0.865D-03 0.434D-01 0.261D-01-0.813D-01 Coeff-Com: -0.194D+00 0.307D-01 0.119D+01 Coeff: -0.796D-05 0.534D-03-0.172D-03-0.231D-02-0.217D-02 0.883D-02 Coeff: 0.621D-02-0.237D-01 0.865D-03 0.434D-01 0.261D-01-0.813D-01 Coeff: -0.194D+00 0.307D-01 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.05D-06 DE=-8.63D-09 OVMax= 1.39D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 1.03D+00 1.10D+00 1.58D+00 2.23D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.60D+00 1.92D+00 CP: 1.96D+00 1.95D+00 1.82D+00 1.85D+00 1.42D+00 E= -4347.28371363046 Delta-E= -0.000000032840 Rises=F Damp=F DIIS: error= 9.79D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28371363046 IErMin=16 ErrMin= 9.79D-09 ErrMax= 9.79D-09 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 6.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-06-0.139D-03 0.140D-03 0.737D-03 0.370D-03-0.415D-02 Coeff-Com: -0.102D-03 0.123D-01-0.153D-01-0.204D-01 0.301D-01 0.654D-01 Coeff-Com: 0.111D-01-0.342D+00-0.108D-01 0.127D+01 Coeff: 0.998D-06-0.139D-03 0.140D-03 0.737D-03 0.370D-03-0.415D-02 Coeff: -0.102D-03 0.123D-01-0.153D-01-0.204D-01 0.301D-01 0.654D-01 Coeff: 0.111D-01-0.342D+00-0.108D-01 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=5.28D-07 DE=-3.28D-08 OVMax= 6.68D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28371363 A.U. after 16 cycles Convg = 0.5630D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004307837D+03 PE=-4.114409000054D+04 EE= 1.930407699447D+04 Leave Link 502 at Wed Jul 30 07:04:18 2008, MaxMem= 1009254400 cpu: 9729.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95322. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 07:06:30 2008, MaxMem= 1009254400 cpu: 237.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 07:06:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 07:27:08 2008, MaxMem= 1009254400 cpu: 2420.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.04636308D-12 8.81072992D-13-3.85861660D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001493863 2 47 -0.002890938 -0.006891336 -0.000344933 3 47 -0.002890938 0.006891336 -0.000344933 4 47 0.002890938 -0.006891336 -0.000344933 5 47 0.002890938 0.006891336 -0.000344933 6 47 0.000407531 0.000240384 -0.002215182 7 47 -0.000612997 0.000000000 0.000907999 8 47 0.000407531 -0.000240384 -0.002215182 9 47 0.000000000 -0.001429641 0.000707817 10 47 0.000000000 0.000000000 0.005485590 11 47 0.000000000 0.001429641 0.000707817 12 47 -0.000407531 0.000240384 -0.002215182 13 47 0.000612997 0.000000000 0.000907999 14 47 -0.000407531 -0.000240384 -0.002215182 15 47 0.001781549 -0.000645835 -0.000597429 16 47 0.003500621 -0.003238054 -0.001275845 17 47 -0.003500621 -0.003238054 -0.001275845 18 47 -0.001781549 -0.000645835 -0.000597429 19 47 0.002108977 0.000939629 -0.000249102 20 47 0.004955315 0.000494249 0.002129719 21 47 -0.004955315 0.000494249 0.002129719 22 47 -0.002108977 0.000939629 -0.000249102 23 47 0.002108977 -0.000939629 -0.000249102 24 47 0.004955315 -0.000494249 0.002129719 25 47 -0.004955315 -0.000494249 0.002129719 26 47 -0.002108977 -0.000939629 -0.000249102 27 47 0.001781549 0.000645835 -0.000597429 28 47 0.003500621 0.003238054 -0.001275845 29 47 -0.003500621 0.003238054 -0.001275845 30 47 -0.001781549 0.000645835 -0.000597429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891336 RMS 0.002441259 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001494( 61) 2 Ag -0.002891( 2) -0.006891( 32) -0.000345( 62) 3 Ag -0.002891( 3) 0.006891( 33) -0.000345( 63) 4 Ag 0.002891( 4) -0.006891( 34) -0.000345( 64) 5 Ag 0.002891( 5) 0.006891( 35) -0.000345( 65) 6 Ag 0.000408( 6) 0.000240( 36) -0.002215( 66) 7 Ag -0.000613( 7) 0.000000( 37) 0.000908( 67) 8 Ag 0.000408( 8) -0.000240( 38) -0.002215( 68) 9 Ag 0.000000( 9) -0.001430( 39) 0.000708( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005486( 70) 11 Ag 0.000000( 11) 0.001430( 41) 0.000708( 71) 12 Ag -0.000408( 12) 0.000240( 42) -0.002215( 72) 13 Ag 0.000613( 13) 0.000000( 43) 0.000908( 73) 14 Ag -0.000408( 14) -0.000240( 44) -0.002215( 74) 15 Ag 0.001782( 15) -0.000646( 45) -0.000597( 75) 16 Ag 0.003501( 16) -0.003238( 46) -0.001276( 76) 17 Ag -0.003501( 17) -0.003238( 47) -0.001276( 77) 18 Ag -0.001782( 18) -0.000646( 48) -0.000597( 78) 19 Ag 0.002109( 19) 0.000940( 49) -0.000249( 79) 20 Ag 0.004955( 20) 0.000494( 50) 0.002130( 80) 21 Ag -0.004955( 21) 0.000494( 51) 0.002130( 81) 22 Ag -0.002109( 22) 0.000940( 52) -0.000249( 82) 23 Ag 0.002109( 23) -0.000940( 53) -0.000249( 83) 24 Ag 0.004955( 24) -0.000494( 54) 0.002130( 84) 25 Ag -0.004955( 25) -0.000494( 55) 0.002130( 85) 26 Ag -0.002109( 26) -0.000940( 56) -0.000249( 86) 27 Ag 0.001782( 27) 0.000646( 57) -0.000597( 87) 28 Ag 0.003501( 28) 0.003238( 58) -0.001276( 88) 29 Ag -0.003501( 29) 0.003238( 59) -0.001276( 89) 30 Ag -0.001782( 30) 0.000646( 60) -0.000597( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006891336 RMS 0.002441259 Leave Link 716 at Wed Jul 30 07:27:20 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 39 40 42 41 43 45 44 Trust test=-2.56D-02 RLast= 8.08D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.21601 x 1.03029 0.82085 b -0.50759 -0.52391 1.11739 y -2.15070 -1.42623 0.07105 3.92855 d -0.63534 -0.23088 -0.39436 1.05686 0.72542 c 1.13474 0.69509 0.12044 -2.21950 -0.60459 c c 1.32229 Eigenvalues --- 0.01056 0.06644 0.20214 0.68207 1.74544 Eigenvalues --- 7.42385 RFO step: Lambda=-1.09354573D-05. Quartic linear search produced a step of -0.51850. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89475 -0.00043 0.00341 -0.00049 0.00292 2.89768 x 4.26403 -0.00138 -0.01902 -0.00650 -0.02552 4.23852 b 5.88893 0.00149 -0.00074 0.00021 -0.00052 5.88841 y 8.43783 -0.00014 -0.02322 -0.00766 -0.03088 8.40695 d 8.76196 -0.00003 0.00927 -0.00143 0.00785 8.76980 c 12.54393 0.00003 -0.02753 -0.00975 -0.03728 12.50665 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.037276 0.001800 NO RMS Displacement 0.022600 0.001200 NO Predicted change in Energy=-1.606860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 07:27:43 2008, MaxMem= 1009254400 cpu: 25.5 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533384 -1.533384 2.242926 3 3 Ag 0 -1.533384 1.533384 2.242926 4 4 Ag 0 1.533384 -1.533384 2.242926 5 5 Ag 0 1.533384 1.533384 2.242926 6 6 Ag 0 -3.116012 -3.116012 4.448767 7 7 Ag 0 -3.116012 0.000000 4.448767 8 8 Ag 0 -3.116012 3.116012 4.448767 9 9 Ag 0 0.000000 -3.116012 4.448767 10 10 Ag 0 0.000000 0.000000 4.448767 11 11 Ag 0 0.000000 3.116012 4.448767 12 12 Ag 0 3.116012 -3.116012 4.448767 13 13 Ag 0 3.116012 0.000000 4.448767 14 14 Ag 0 3.116012 3.116012 4.448767 15 15 Ag 0 -4.640781 -4.640781 6.618236 16 16 Ag 0 -1.533384 -4.640781 6.618236 17 17 Ag 0 1.533384 -4.640781 6.618236 18 18 Ag 0 4.640781 -4.640781 6.618236 19 19 Ag 0 -4.640781 -1.533384 6.618236 20 20 Ag 0 -1.533384 -1.533384 6.618236 21 21 Ag 0 1.533384 -1.533384 6.618236 22 22 Ag 0 4.640781 -1.533384 6.618236 23 23 Ag 0 -4.640781 1.533384 6.618236 24 24 Ag 0 -1.533384 1.533384 6.618236 25 25 Ag 0 1.533384 1.533384 6.618236 26 26 Ag 0 4.640781 1.533384 6.618236 27 27 Ag 0 -4.640781 4.640781 6.618236 28 28 Ag 0 -1.533384 4.640781 6.618236 29 29 Ag 0 1.533384 4.640781 6.618236 30 30 Ag 0 4.640781 4.640781 6.618236 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533384 -1.533384 2.242926 3 47 10471001 -1.533384 1.533384 2.242926 4 47 10471001 1.533384 -1.533384 2.242926 5 47 10471001 1.533384 1.533384 2.242926 6 47 10471001 -3.116012 -3.116012 4.448767 7 47 10471001 -3.116012 0.000000 4.448767 8 47 10471001 -3.116012 3.116012 4.448767 9 47 10471001 0.000000 -3.116012 4.448767 10 47 10471001 0.000000 0.000000 4.448767 11 47 10471001 0.000000 3.116012 4.448767 12 47 10471001 3.116012 -3.116012 4.448767 13 47 10471001 3.116012 0.000000 4.448767 14 47 10471001 3.116012 3.116012 4.448767 15 47 10471001 -4.640781 -4.640781 6.618236 16 47 10471001 -1.533384 -4.640781 6.618236 17 47 10471001 1.533384 -4.640781 6.618236 18 47 10471001 4.640781 -4.640781 6.618236 19 47 10471001 -4.640781 -1.533384 6.618236 20 47 10471001 -1.533384 -1.533384 6.618236 21 47 10471001 1.533384 -1.533384 6.618236 22 47 10471001 4.640781 -1.533384 6.618236 23 47 10471001 -4.640781 1.533384 6.618236 24 47 10471001 -1.533384 1.533384 6.618236 25 47 10471001 1.533384 1.533384 6.618236 26 47 10471001 4.640781 1.533384 6.618236 27 47 10471001 -4.640781 4.640781 6.618236 28 47 10471001 -1.533384 4.640781 6.618236 29 47 10471001 1.533384 4.640781 6.618236 30 47 10471001 4.640781 4.640781 6.618236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.119815 0.000000 3 Ag 3.119815 3.066767 0.000000 4 Ag 3.119815 3.066767 4.337064 0.000000 5 Ag 3.119815 4.337064 3.066767 3.066767 0.000000 6 Ag 6.261836 3.142476 5.383988 5.383988 6.935380 7 Ag 5.431487 3.117966 3.117966 5.369719 5.369719 8 Ag 6.261836 5.383988 3.142476 6.935380 5.383988 9 Ag 5.431487 3.117966 5.369719 3.117966 5.369719 10 Ag 4.448767 3.093261 3.093261 3.093261 3.093261 11 Ag 5.431487 5.369719 3.117966 5.369719 3.117966 12 Ag 6.261836 5.383988 6.935380 3.142476 5.383988 13 Ag 5.431487 5.369719 5.369719 3.117966 3.117966 14 Ag 6.261836 6.935380 5.383988 5.383988 3.142476 15 Ag 9.320662 6.201223 8.180438 8.180438 9.766471 16 Ag 8.227342 5.366494 7.567275 6.180964 8.165091 17 Ag 8.227342 6.180964 8.165091 5.366494 7.567275 18 Ag 9.320662 8.180438 9.766471 6.201223 8.180438 19 Ag 8.227342 5.366494 6.180964 7.567275 8.165091 20 Ag 6.964451 4.375310 5.343070 5.343070 6.160638 21 Ag 6.964451 5.343070 6.160638 4.375310 5.343070 22 Ag 8.227342 7.567275 8.165091 5.366494 6.180964 23 Ag 8.227342 6.180964 5.366494 8.165091 7.567275 24 Ag 6.964451 5.343070 4.375310 6.160638 5.343070 25 Ag 6.964451 6.160638 5.343070 5.343070 4.375310 26 Ag 8.227342 8.165091 7.567275 6.180964 5.366494 27 Ag 9.320662 8.180438 6.201223 9.766471 8.180438 28 Ag 8.227342 7.567275 5.366494 8.165091 6.180964 29 Ag 8.227342 8.165091 6.180964 7.567275 5.366494 30 Ag 9.320662 9.766471 8.180438 8.180438 6.201223 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116012 0.000000 8 Ag 6.232024 3.116012 0.000000 9 Ag 3.116012 4.406706 6.967614 0.000000 10 Ag 4.406706 3.116012 4.406706 3.116012 0.000000 11 Ag 6.967614 4.406706 3.116012 6.232024 3.116012 12 Ag 6.232024 6.967614 8.813413 3.116012 4.406706 13 Ag 6.967614 6.232024 6.967614 4.406706 3.116012 14 Ag 8.813413 6.967614 6.232024 6.967614 4.406706 15 Ag 3.058830 5.344938 8.197521 5.344938 6.912329 16 Ag 3.088079 5.361731 8.208480 3.063133 5.347402 17 Ag 5.352420 6.918116 9.300070 3.063133 5.347402 18 Ag 8.197521 9.295767 11.182230 5.344938 6.912329 19 Ag 3.088079 3.063133 5.352420 5.361731 5.347402 20 Ag 3.117053 3.092341 5.369189 3.092341 3.067430 21 Ag 5.369189 5.354880 6.923898 3.092341 3.067430 22 Ag 8.208480 8.199128 9.300070 5.361731 5.347402 23 Ag 5.352420 3.063133 3.088079 6.918116 5.347402 24 Ag 5.369189 3.092341 3.117053 5.354880 3.067430 25 Ag 6.923898 5.354880 5.369189 5.354880 3.067430 26 Ag 9.300070 8.199128 8.208480 6.918116 5.347402 27 Ag 8.197521 5.344938 3.058830 9.295767 6.912329 28 Ag 8.208480 5.361731 3.088079 8.199128 5.347402 29 Ag 9.300070 6.918116 5.352420 8.199128 5.347402 30 Ag 11.182230 9.295767 8.197521 9.295767 6.912329 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.967614 0.000000 13 Ag 4.406706 3.116012 0.000000 14 Ag 3.116012 6.232024 3.116012 0.000000 15 Ag 9.295767 8.197521 9.295767 11.182230 0.000000 16 Ag 8.199128 5.352420 6.918116 9.300070 3.107397 17 Ag 8.199128 3.088079 5.361731 8.208480 6.174164 18 Ag 9.295767 3.058830 5.344938 8.197521 9.281561 19 Ag 6.918116 8.208480 8.199128 9.300070 3.107397 20 Ag 5.354880 5.369189 5.354880 6.923898 4.394523 21 Ag 5.354880 3.117053 3.092341 5.369189 6.912035 22 Ag 6.918116 3.088079 3.063133 5.352420 9.787916 23 Ag 5.361731 9.300070 8.199128 8.208480 6.174164 24 Ag 3.092341 6.923898 5.354880 5.369189 6.912035 25 Ag 3.092341 5.369189 3.092341 3.117053 8.731587 26 Ag 5.361731 5.352420 3.063133 3.088079 11.147542 27 Ag 5.344938 11.182230 9.295767 8.197521 9.281561 28 Ag 3.063133 9.300070 6.918116 5.352420 9.787916 29 Ag 3.063133 8.208480 5.361731 3.088079 11.147542 30 Ag 5.344938 8.197521 5.344938 3.058830 13.126110 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066767 0.000000 18 Ag 6.174164 3.107397 0.000000 19 Ag 4.394523 6.912035 9.787916 0.000000 20 Ag 3.107397 4.365888 6.912035 3.107397 0.000000 21 Ag 4.365888 3.107397 4.394523 6.174164 3.066767 22 Ag 6.912035 4.394523 3.107397 9.281561 6.174164 23 Ag 6.912035 8.731587 11.147542 3.066767 4.365888 24 Ag 6.174164 6.893865 8.731587 4.365888 3.066767 25 Ag 6.893865 6.174164 6.912035 6.893865 4.337064 26 Ag 8.731587 6.912035 6.174164 9.775093 6.893865 27 Ag 9.787916 11.147542 13.126110 6.174164 6.912035 28 Ag 9.281561 9.775093 11.147542 6.912035 6.174164 29 Ag 9.775093 9.281561 9.787916 8.731587 6.893865 30 Ag 11.147542 9.787916 9.281561 11.147542 8.731587 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107397 0.000000 23 Ag 6.893865 9.775093 0.000000 24 Ag 4.337064 6.893865 3.107397 0.000000 25 Ag 3.066767 4.365888 6.174164 3.066767 0.000000 26 Ag 4.365888 3.066767 9.281561 6.174164 3.107397 27 Ag 8.731587 11.147542 3.107397 4.394523 6.912035 28 Ag 6.893865 8.731587 4.394523 3.107397 4.365888 29 Ag 6.174164 6.912035 6.912035 4.365888 3.107397 30 Ag 6.912035 6.174164 9.787916 6.912035 4.394523 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.787916 0.000000 28 Ag 6.912035 3.107397 0.000000 29 Ag 4.394523 6.174164 3.066767 0.000000 30 Ag 3.107397 9.281561 6.174164 3.107397 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.163413 2 47 10471001 1.533384 1.533384 2.920487 3 47 10471001 -1.533384 1.533384 2.920487 4 47 10471001 1.533384 -1.533384 2.920487 5 47 10471001 -1.533384 -1.533384 2.920487 6 47 10471001 3.116012 3.116012 0.714646 7 47 10471001 0.000000 3.116012 0.714646 8 47 10471001 -3.116012 3.116012 0.714646 9 47 10471001 3.116012 0.000000 0.714646 10 47 10471001 0.000000 0.000000 0.714646 11 47 10471001 -3.116012 0.000000 0.714646 12 47 10471001 3.116012 -3.116012 0.714646 13 47 10471001 0.000000 -3.116012 0.714646 14 47 10471001 -3.116012 -3.116012 0.714646 15 47 10471001 4.640781 4.640781 -1.454823 16 47 10471001 4.640781 1.533384 -1.454823 17 47 10471001 4.640781 -1.533384 -1.454823 18 47 10471001 4.640781 -4.640781 -1.454823 19 47 10471001 1.533384 4.640781 -1.454823 20 47 10471001 1.533384 1.533384 -1.454823 21 47 10471001 1.533384 -1.533384 -1.454823 22 47 10471001 1.533384 -4.640781 -1.454823 23 47 10471001 -1.533384 4.640781 -1.454823 24 47 10471001 -1.533384 1.533384 -1.454823 25 47 10471001 -1.533384 -1.533384 -1.454823 26 47 10471001 -1.533384 -4.640781 -1.454823 27 47 10471001 -4.640781 4.640781 -1.454823 28 47 10471001 -4.640781 1.533384 -1.454823 29 47 10471001 -4.640781 -1.533384 -1.454823 30 47 10471001 -4.640781 -4.640781 -1.454823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132047 0.0132047 0.0091344 Leave Link 202 at Wed Jul 30 07:27:55 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15856.8176620216 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 07:28:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95294. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 07:29:31 2008, MaxMem= 1009254400 cpu: 147.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 07:29:42 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?F) (?G) (?H) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29619.8936233198 Leave Link 401 at Wed Jul 30 07:30:46 2008, MaxMem= 1009254400 cpu: 100.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28372217727 DIIS: error= 4.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28372217727 IErMin= 1 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.62D-02 OVMax= 1.17D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -4347.28373466710 Delta-E= -0.000012489829 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28373466710 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.101D+01 Coeff: -0.139D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=2.15D-03 DE=-1.25D-05 OVMax= 4.52D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 1.03D+00 E= -4347.28373551686 Delta-E= -0.000000849763 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28373551686 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.421D+00 0.596D+00 Coeff: -0.164D-01 0.421D+00 0.596D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=2.35D-04 DE=-8.50D-07 OVMax= 2.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 1.04D+00 9.65D-01 E= -4347.28373587650 Delta-E= -0.000000359640 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28373587650 IErMin= 4 ErrMin= 8.92D-06 ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.136D+00 0.146D+00 0.990D+00 Coeff: 0.515D-03-0.136D+00 0.146D+00 0.990D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=3.11D-04 DE=-3.60D-07 OVMax= 2.82D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.04D+00 1.08D+00 1.02D+00 E= -4347.28373602573 Delta-E= -0.000000149230 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28373602573 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.104D+00-0.668D-01 0.303D+00 0.865D+00 Coeff: 0.249D-02-0.104D+00-0.668D-01 0.303D+00 0.865D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.33D-04 DE=-1.49D-07 OVMax= 1.76D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.03D+00 1.09D+00 1.17D+00 1.36D+00 E= -4347.28373607667 Delta-E= -0.000000050935 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28373607667 IErMin= 6 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.450D-01-0.243D-01-0.237D+00-0.161D+00 0.138D+01 Coeff: -0.291D-03 0.450D-01-0.243D-01-0.237D+00-0.161D+00 0.138D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.45D-04 DE=-5.09D-08 OVMax= 2.20D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.03D+00 1.06D+00 1.25D+00 1.80D+00 CP: 1.87D+00 E= -4347.28373611181 Delta-E= -0.000000035143 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28373611181 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 5.24D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-03 0.422D-01 0.201D-01-0.134D+00-0.298D+00 0.183D+00 Coeff-Com: 0.119D+01 Coeff: -0.817D-03 0.422D-01 0.201D-01-0.134D+00-0.298D+00 0.183D+00 Coeff: 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.31D-04 DE=-3.51D-08 OVMax= 1.80D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.03D+00 1.05D+00 1.29D+00 2.03D+00 CP: 2.70D+00 2.07D+00 E= -4347.28373613074 Delta-E= -0.000000018928 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28373613074 IErMin= 8 ErrMin= 9.68D-07 ErrMax= 9.68D-07 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 5.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.404D-01 0.487D-02 0.180D+00 0.172D+00-0.735D+00 Coeff-Com: -0.365D+00 0.178D+01 Coeff: 0.504D-03-0.404D-01 0.487D-02 0.180D+00 0.172D+00-0.735D+00 Coeff: -0.365D+00 0.178D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=1.34D-04 DE=-1.89D-08 OVMax= 1.92D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 4.02D-07 CP: 1.00D+00 1.03D+00 1.04D+00 1.36D+00 2.15D+00 CP: 3.00D+00 3.00D+00 1.99D+00 E= -4347.28373614373 Delta-E= -0.000000012995 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28373614373 IErMin= 9 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.186D-01-0.505D-02 0.686D-01 0.110D+00-0.183D+00 Coeff-Com: -0.415D+00 0.427D+00 0.102D+01 Coeff: 0.308D-03-0.186D-01-0.505D-02 0.686D-01 0.110D+00-0.183D+00 Coeff: -0.415D+00 0.427D+00 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=7.09D-05 DE=-1.30D-08 OVMax= 7.22D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.03D+00 1.04D+00 1.38D+00 2.19D+00 CP: 3.00D+00 3.00D+00 2.62D+00 1.77D+00 E= -4347.28373614817 Delta-E= -0.000000004435 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28373614817 IErMin=10 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04 0.843D-02-0.346D-02-0.464D-01-0.257D-01 0.234D+00 Coeff-Com: -0.530D-02-0.597D+00 0.425D+00 0.101D+01 Coeff: -0.555D-04 0.843D-02-0.346D-02-0.464D-01-0.257D-01 0.234D+00 Coeff: -0.530D-02-0.597D+00 0.425D+00 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.23D-05 DE=-4.43D-09 OVMax= 4.58D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.03D+00 1.04D+00 1.40D+00 2.20D+00 CP: 3.00D+00 3.00D+00 2.99D+00 2.21D+00 1.40D+00 E= -4347.28373613116 Delta-E= 0.000000017008 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28373614817 IErMin=11 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.720D-02 0.106D-02-0.299D-01-0.315D-01 0.777D-01 Coeff-Com: 0.128D+00-0.210D+00-0.287D+00 0.159D+00 0.119D+01 Coeff: -0.109D-03 0.720D-02 0.106D-02-0.299D-01-0.315D-01 0.777D-01 Coeff: 0.128D+00-0.210D+00-0.287D+00 0.159D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.57D-05 DE= 1.70D-08 OVMax= 2.48D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.03D+00 1.04D+00 1.41D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.44D+00 1.73D+00 CP: 1.52D+00 E= -4347.28373612940 Delta-E= 0.000000001761 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28373614817 IErMin=12 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-05-0.746D-03 0.118D-02 0.579D-02 0.105D-02-0.431D-01 Coeff-Com: 0.241D-01 0.113D+00-0.157D+00-0.222D+00 0.239D+00 0.104D+01 Coeff: -0.818D-05-0.746D-03 0.118D-02 0.579D-02 0.105D-02-0.431D-01 Coeff: 0.241D-01 0.113D+00-0.157D+00-0.222D+00 0.239D+00 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=5.68D-06 DE= 1.76D-09 OVMax= 6.74D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.03D+00 1.04D+00 1.41D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.48D+00 1.82D+00 CP: 1.81D+00 1.39D+00 E= -4347.28373612940 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28373614817 IErMin=13 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.168D-02-0.190D-03 0.698D-02 0.748D-02-0.190D-01 Coeff-Com: -0.307D-01 0.566D-01 0.573D-01-0.672D-01-0.288D+00 0.135D+00 Coeff-Com: 0.114D+01 Coeff: 0.246D-04-0.168D-02-0.190D-03 0.698D-02 0.748D-02-0.190D-01 Coeff: -0.307D-01 0.566D-01 0.573D-01-0.672D-01-0.288D+00 0.135D+00 Coeff: 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=3.16D-06 DE= 3.64D-12 OVMax= 3.76D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.03D+00 1.04D+00 1.41D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.51D+00 1.88D+00 CP: 1.95D+00 1.65D+00 1.56D+00 E= -4347.28373613338 Delta-E= -0.000000003980 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28373614817 IErMin=14 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 3.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-05 0.573D-03-0.305D-03-0.322D-02-0.159D-02 0.158D-01 Coeff-Com: 0.998D-03-0.451D-01 0.403D-01 0.764D-01-0.331D-01-0.306D+00 Coeff-Com: -0.110D+00 0.137D+01 Coeff: -0.307D-05 0.573D-03-0.305D-03-0.322D-02-0.159D-02 0.158D-01 Coeff: 0.998D-03-0.451D-01 0.403D-01 0.764D-01-0.331D-01-0.306D+00 Coeff: -0.110D+00 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.31D-06 DE=-3.98D-09 OVMax= 1.88D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 1.00D+00 1.03D+00 1.04D+00 1.41D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.50D+00 1.88D+00 CP: 2.00D+00 1.74D+00 2.05D+00 1.64D+00 E= -4347.28373611609 Delta-E= 0.000000017291 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=10 EnMin= -4347.28373614817 IErMin=15 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 9.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-05 0.584D-03 0.459D-05-0.248D-02-0.253D-02 0.858D-02 Coeff-Com: 0.739D-02-0.225D-01-0.564D-02 0.220D-01 0.673D-01-0.632D-01 Coeff-Com: -0.260D+00 0.193D-01 0.123D+01 Coeff: -0.838D-05 0.584D-03 0.459D-05-0.248D-02-0.253D-02 0.858D-02 Coeff: 0.739D-02-0.225D-01-0.564D-02 0.220D-01 0.673D-01-0.632D-01 Coeff: -0.260D+00 0.193D-01 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=4.49D-07 DE= 1.73D-08 OVMax= 9.36D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.26D-09 CP: 1.00D+00 1.03D+00 1.04D+00 1.41D+00 2.22D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.49D+00 1.89D+00 CP: 2.01D+00 1.79D+00 2.25D+00 1.99D+00 1.41D+00 E= -4347.28373615709 Delta-E= -0.000000041007 Rises=F Damp=F DIIS: error= 4.89D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28373615709 IErMin=16 ErrMin= 4.89D-09 ErrMax= 4.89D-09 EMaxC= 1.00D-01 BMatC= 3.90D-15 BMatP= 2.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.89D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.111D-03 0.648D-04 0.641D-03 0.278D-03-0.324D-02-0.170D-03 Coeff-Com: 0.959D-02-0.859D-02-0.172D-01 0.825D-02 0.641D-01 0.342D-01 Coeff-Com: -0.302D+00-0.624D-01 0.128D+01 Coeff: -0.111D-03 0.648D-04 0.641D-03 0.278D-03-0.324D-02-0.170D-03 Coeff: 0.959D-02-0.859D-02-0.172D-01 0.825D-02 0.641D-01 0.342D-01 Coeff: -0.302D+00-0.624D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=2.81D-07 DE=-4.10D-08 OVMax= 3.79D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28373616 A.U. after 16 cycles Convg = 0.2693D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004245050D+03 PE=-4.114226596308D+04 EE= 1.930316031985D+04 Leave Link 502 at Wed Jul 30 08:50:04 2008, MaxMem= 1009254400 cpu: 9443.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 08:52:20 2008, MaxMem= 1009254400 cpu: 248.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 08:52:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 09:13:06 2008, MaxMem= 1009254400 cpu: 2422.0 (Enter /share/apps//g03/l716.exe) Dipole =-6.30961949D-12-2.41584530D-12-3.96178889D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001030763 2 47 -0.002832918 -0.006877326 -0.000357846 3 47 -0.002832918 0.006877326 -0.000357846 4 47 0.002832918 -0.006877326 -0.000357846 5 47 0.002832918 0.006877326 -0.000357846 6 47 0.000308418 0.000161143 -0.002207239 7 47 -0.000732635 0.000000000 0.000955558 8 47 0.000308418 -0.000161143 -0.002207239 9 47 0.000000000 -0.001521425 0.000725833 10 47 0.000000000 0.000000000 0.005473781 11 47 0.000000000 0.001521425 0.000725833 12 47 -0.000308418 0.000161143 -0.002207239 13 47 0.000732635 0.000000000 0.000955558 14 47 -0.000308418 -0.000161143 -0.002207239 15 47 0.001864121 -0.000568067 -0.000635575 16 47 0.003525028 -0.003191936 -0.001256850 17 47 -0.003525028 -0.003191936 -0.001256850 18 47 -0.001864121 -0.000568067 -0.000635575 19 47 0.002151522 0.000987101 -0.000234923 20 47 0.004973216 0.000527338 0.002225601 21 47 -0.004973216 0.000527338 0.002225601 22 47 -0.002151522 0.000987101 -0.000234923 23 47 0.002151522 -0.000987101 -0.000234923 24 47 0.004973216 -0.000527338 0.002225601 25 47 -0.004973216 -0.000527338 0.002225601 26 47 -0.002151522 -0.000987101 -0.000234923 27 47 0.001864121 0.000568067 -0.000635575 28 47 0.003525028 0.003191936 -0.001256850 29 47 -0.003525028 0.003191936 -0.001256850 30 47 -0.001864121 0.000568067 -0.000635575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006877326 RMS 0.002443717 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001031( 61) 2 Ag -0.002833( 2) -0.006877( 32) -0.000358( 62) 3 Ag -0.002833( 3) 0.006877( 33) -0.000358( 63) 4 Ag 0.002833( 4) -0.006877( 34) -0.000358( 64) 5 Ag 0.002833( 5) 0.006877( 35) -0.000358( 65) 6 Ag 0.000308( 6) 0.000161( 36) -0.002207( 66) 7 Ag -0.000733( 7) 0.000000( 37) 0.000956( 67) 8 Ag 0.000308( 8) -0.000161( 38) -0.002207( 68) 9 Ag 0.000000( 9) -0.001521( 39) 0.000726( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005474( 70) 11 Ag 0.000000( 11) 0.001521( 41) 0.000726( 71) 12 Ag -0.000308( 12) 0.000161( 42) -0.002207( 72) 13 Ag 0.000733( 13) 0.000000( 43) 0.000956( 73) 14 Ag -0.000308( 14) -0.000161( 44) -0.002207( 74) 15 Ag 0.001864( 15) -0.000568( 45) -0.000636( 75) 16 Ag 0.003525( 16) -0.003192( 46) -0.001257( 76) 17 Ag -0.003525( 17) -0.003192( 47) -0.001257( 77) 18 Ag -0.001864( 18) -0.000568( 48) -0.000636( 78) 19 Ag 0.002152( 19) 0.000987( 49) -0.000235( 79) 20 Ag 0.004973( 20) 0.000527( 50) 0.002226( 80) 21 Ag -0.004973( 21) 0.000527( 51) 0.002226( 81) 22 Ag -0.002152( 22) 0.000987( 52) -0.000235( 82) 23 Ag 0.002152( 23) -0.000987( 53) -0.000235( 83) 24 Ag 0.004973( 24) -0.000527( 54) 0.002226( 84) 25 Ag -0.004973( 25) -0.000527( 55) 0.002226( 85) 26 Ag -0.002152( 26) -0.000987( 56) -0.000235( 86) 27 Ag 0.001864( 27) 0.000568( 57) -0.000636( 87) 28 Ag 0.003525( 28) 0.003192( 58) -0.001257( 88) 29 Ag -0.003525( 29) 0.003192( 59) -0.001257( 89) 30 Ag -0.001864( 30) 0.000568( 60) -0.000636( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006877326 RMS 0.002443717 Leave Link 716 at Wed Jul 30 09:13:21 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 40 42 41 43 45 44 46 Trust test= 1.29D+00 RLast= 2.61D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.15533 x 1.01260 0.87049 b -0.42742 -0.53845 1.03671 y -2.14943 -1.43862 0.07514 3.93603 d -0.72078 -0.30374 -0.24916 1.07282 0.64878 c 1.10583 0.64607 0.18064 -2.20942 -0.60745 c c 1.32732 Eigenvalues --- 0.00345 0.06879 0.22038 0.67429 1.59197 Eigenvalues --- 7.41578 RFO step: Lambda=-1.79004405D-05. Quartic linear search produced a step of 0.27134. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89768 -0.00121 -0.00099 0.00171 0.00072 2.89839 x 4.23852 -0.00143 0.00303 -0.02503 -0.02200 4.21651 b 5.88841 0.00263 0.00024 0.00101 0.00125 5.88966 y 8.40695 0.00001 0.00377 -0.03337 -0.02960 8.37735 d 8.76980 -0.00102 -0.00272 0.00573 0.00301 8.77281 c 12.50665 0.00039 0.00429 -0.04190 -0.03761 12.46905 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.037605 0.001800 NO RMS Displacement 0.021546 0.001200 NO Predicted change in Energy=-5.940870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 09:13:41 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533763 -1.533763 2.231283 3 3 Ag 0 -1.533763 1.533763 2.231283 4 4 Ag 0 1.533763 -1.533763 2.231283 5 5 Ag 0 1.533763 1.533763 2.231283 6 6 Ag 0 -3.116674 -3.116674 4.433104 7 7 Ag 0 -3.116674 0.000000 4.433104 8 8 Ag 0 -3.116674 3.116674 4.433104 9 9 Ag 0 0.000000 -3.116674 4.433104 10 10 Ag 0 0.000000 0.000000 4.433104 11 11 Ag 0 0.000000 3.116674 4.433104 12 12 Ag 0 3.116674 -3.116674 4.433104 13 13 Ag 0 3.116674 0.000000 4.433104 14 14 Ag 0 3.116674 3.116674 4.433104 15 15 Ag 0 -4.642372 -4.642372 6.598337 16 16 Ag 0 -1.533763 -4.642372 6.598337 17 17 Ag 0 1.533763 -4.642372 6.598337 18 18 Ag 0 4.642372 -4.642372 6.598337 19 19 Ag 0 -4.642372 -1.533763 6.598337 20 20 Ag 0 -1.533763 -1.533763 6.598337 21 21 Ag 0 1.533763 -1.533763 6.598337 22 22 Ag 0 4.642372 -1.533763 6.598337 23 23 Ag 0 -4.642372 1.533763 6.598337 24 24 Ag 0 -1.533763 1.533763 6.598337 25 25 Ag 0 1.533763 1.533763 6.598337 26 26 Ag 0 4.642372 1.533763 6.598337 27 27 Ag 0 -4.642372 4.642372 6.598337 28 28 Ag 0 -1.533763 4.642372 6.598337 29 29 Ag 0 1.533763 4.642372 6.598337 30 30 Ag 0 4.642372 4.642372 6.598337 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533763 -1.533763 2.231283 3 47 10471001 -1.533763 1.533763 2.231283 4 47 10471001 1.533763 -1.533763 2.231283 5 47 10471001 1.533763 1.533763 2.231283 6 47 10471001 -3.116674 -3.116674 4.433104 7 47 10471001 -3.116674 0.000000 4.433104 8 47 10471001 -3.116674 3.116674 4.433104 9 47 10471001 0.000000 -3.116674 4.433104 10 47 10471001 0.000000 0.000000 4.433104 11 47 10471001 0.000000 3.116674 4.433104 12 47 10471001 3.116674 -3.116674 4.433104 13 47 10471001 3.116674 0.000000 4.433104 14 47 10471001 3.116674 3.116674 4.433104 15 47 10471001 -4.642372 -4.642372 6.598337 16 47 10471001 -1.533763 -4.642372 6.598337 17 47 10471001 1.533763 -4.642372 6.598337 18 47 10471001 4.642372 -4.642372 6.598337 19 47 10471001 -4.642372 -1.533763 6.598337 20 47 10471001 -1.533763 -1.533763 6.598337 21 47 10471001 1.533763 -1.533763 6.598337 22 47 10471001 4.642372 -1.533763 6.598337 23 47 10471001 -4.642372 1.533763 6.598337 24 47 10471001 -1.533763 1.533763 6.598337 25 47 10471001 1.533763 1.533763 6.598337 26 47 10471001 4.642372 1.533763 6.598337 27 47 10471001 -4.642372 4.642372 6.598337 28 47 10471001 -1.533763 4.642372 6.598337 29 47 10471001 1.533763 4.642372 6.598337 30 47 10471001 4.642372 4.642372 6.598337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.111830 0.000000 3 Ag 3.111830 3.067526 0.000000 4 Ag 3.111830 3.067526 4.338138 0.000000 5 Ag 3.111830 4.338138 3.067526 3.067526 0.000000 6 Ag 6.251378 3.139941 5.383325 5.383325 6.935499 7 Ag 5.419047 3.115453 3.115453 5.369079 5.369079 8 Ag 6.251378 5.383325 3.139941 6.935499 5.383325 9 Ag 5.419047 3.115453 5.369079 3.115453 5.369079 10 Ag 4.433104 3.090772 3.090772 3.090772 3.090772 11 Ag 5.419047 5.369079 3.115453 5.369079 3.115453 12 Ag 6.251378 5.383325 6.935499 3.139941 5.383325 13 Ag 5.419047 5.369079 5.369079 3.115453 3.115453 14 Ag 6.251378 6.935499 5.383325 5.383325 3.139941 15 Ag 9.308130 6.196617 8.177974 8.177974 9.765268 16 Ag 8.212314 5.360467 7.564113 6.176109 8.162446 17 Ag 8.212314 6.176109 8.162446 5.360467 7.564113 18 Ag 9.308130 8.177974 9.765268 6.196617 8.177974 19 Ag 8.212314 5.360467 6.176109 7.564113 8.162446 20 Ag 6.945711 4.367053 5.336747 5.336747 6.155533 21 Ag 6.945711 5.336747 6.155533 4.367053 5.336747 22 Ag 8.212314 7.564113 8.162446 5.360467 6.176109 23 Ag 8.212314 6.176109 5.360467 8.162446 7.564113 24 Ag 6.945711 5.336747 4.367053 6.155533 5.336747 25 Ag 6.945711 6.155533 5.336747 5.336747 4.367053 26 Ag 8.212314 8.162446 7.564113 6.176109 5.360467 27 Ag 9.308130 8.177974 6.196617 9.765268 8.177974 28 Ag 8.212314 7.564113 5.360467 8.162446 6.176109 29 Ag 8.212314 8.162446 6.176109 7.564113 5.360467 30 Ag 9.308130 9.765268 8.177974 8.177974 6.196617 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116674 0.000000 8 Ag 6.233348 3.116674 0.000000 9 Ag 3.116674 4.407643 6.969095 0.000000 10 Ag 4.407643 3.116674 4.407643 3.116674 0.000000 11 Ag 6.969095 4.407643 3.116674 6.233348 3.116674 12 Ag 6.233348 6.969095 8.815286 3.116674 4.407643 13 Ag 6.969095 6.233348 6.969095 4.407643 3.116674 14 Ag 8.815286 6.969095 6.233348 6.969095 4.407643 15 Ag 3.056754 5.344868 8.198707 5.344868 6.913138 16 Ag 3.085708 5.361480 8.209546 3.060787 5.347175 17 Ag 5.351874 6.918557 9.301484 3.060787 5.347175 18 Ag 8.198707 9.297455 11.184536 5.344868 6.913138 19 Ag 3.085708 3.060787 5.351874 5.361480 5.347175 20 Ag 3.114394 3.089704 5.368464 3.089704 3.064815 21 Ag 5.368464 5.354179 6.923971 3.089704 3.064815 22 Ag 8.209546 8.200212 9.301484 5.361480 5.347175 23 Ag 5.351874 3.060787 3.085708 6.918557 5.347175 24 Ag 5.368464 3.089704 3.114394 5.354179 3.064815 25 Ag 6.923971 5.354179 5.368464 5.354179 3.064815 26 Ag 9.301484 8.200212 8.209546 6.918557 5.347175 27 Ag 8.198707 5.344868 3.056754 9.297455 6.913138 28 Ag 8.209546 5.361480 3.085708 8.200212 5.347175 29 Ag 9.301484 6.918557 5.351874 8.200212 5.347175 30 Ag 11.184536 9.297455 8.198707 9.297455 6.913138 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.969095 0.000000 13 Ag 4.407643 3.116674 0.000000 14 Ag 3.116674 6.233348 3.116674 0.000000 15 Ag 9.297455 8.198707 9.297455 11.184536 0.000000 16 Ag 8.200212 5.351874 6.918557 9.301484 3.108609 17 Ag 8.200212 3.085708 5.361480 8.209546 6.176136 18 Ag 9.297455 3.056754 5.344868 8.198707 9.284745 19 Ag 6.918557 8.209546 8.200212 9.301484 3.108609 20 Ag 5.354179 5.368464 5.354179 6.923971 4.396237 21 Ag 5.354179 3.114394 3.089704 5.368464 6.914340 22 Ag 6.918557 3.085708 3.060787 5.351874 9.791320 23 Ag 5.361480 9.301484 8.200212 8.209546 6.176136 24 Ag 3.089704 6.923971 5.354179 5.368464 6.914340 25 Ag 3.089704 5.368464 3.089704 3.114394 8.734375 26 Ag 5.361480 5.351874 3.060787 3.085708 11.151284 27 Ag 5.344868 11.184536 9.297455 8.198707 9.284745 28 Ag 3.060787 9.301484 6.918557 5.351874 9.791320 29 Ag 3.060787 8.209546 5.361480 3.085708 11.151284 30 Ag 5.344868 8.198707 5.344868 3.056754 13.130612 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.067526 0.000000 18 Ag 6.176136 3.108609 0.000000 19 Ag 4.396237 6.914340 9.791320 0.000000 20 Ag 3.108609 4.367284 6.914340 3.108609 0.000000 21 Ag 4.367284 3.108609 4.396237 6.176136 3.067526 22 Ag 6.914340 4.396237 3.108609 9.284745 6.176136 23 Ag 6.914340 8.734375 11.151284 3.067526 4.367284 24 Ag 6.176136 6.895968 8.734375 4.367284 3.067526 25 Ag 6.895968 6.176136 6.914340 6.895968 4.338138 26 Ag 8.734375 6.914340 6.176136 9.778354 6.895968 27 Ag 9.791320 11.151284 13.130612 6.176136 6.914340 28 Ag 9.284745 9.778354 11.151284 6.914340 6.176136 29 Ag 9.778354 9.284745 9.791320 8.734375 6.895968 30 Ag 11.151284 9.791320 9.284745 11.151284 8.734375 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108609 0.000000 23 Ag 6.895968 9.778354 0.000000 24 Ag 4.338138 6.895968 3.108609 0.000000 25 Ag 3.067526 4.367284 6.176136 3.067526 0.000000 26 Ag 4.367284 3.067526 9.284745 6.176136 3.108609 27 Ag 8.734375 11.151284 3.108609 4.396237 6.914340 28 Ag 6.895968 8.734375 4.396237 3.108609 4.367284 29 Ag 6.176136 6.914340 6.914340 4.367284 3.108609 30 Ag 6.914340 6.176136 9.791320 6.914340 4.396237 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.791320 0.000000 28 Ag 6.914340 3.108609 0.000000 29 Ag 4.396237 6.176136 3.067526 0.000000 30 Ag 3.108609 9.284745 6.176136 3.108609 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.146548 2 47 10471001 1.533763 1.533763 2.915265 3 47 10471001 -1.533763 1.533763 2.915265 4 47 10471001 1.533763 -1.533763 2.915265 5 47 10471001 -1.533763 -1.533763 2.915265 6 47 10471001 3.116674 3.116674 0.713445 7 47 10471001 0.000000 3.116674 0.713445 8 47 10471001 -3.116674 3.116674 0.713445 9 47 10471001 3.116674 0.000000 0.713445 10 47 10471001 0.000000 0.000000 0.713445 11 47 10471001 -3.116674 0.000000 0.713445 12 47 10471001 3.116674 -3.116674 0.713445 13 47 10471001 0.000000 -3.116674 0.713445 14 47 10471001 -3.116674 -3.116674 0.713445 15 47 10471001 4.642372 4.642372 -1.451788 16 47 10471001 4.642372 1.533763 -1.451788 17 47 10471001 4.642372 -1.533763 -1.451788 18 47 10471001 4.642372 -4.642372 -1.451788 19 47 10471001 1.533763 4.642372 -1.451788 20 47 10471001 1.533763 1.533763 -1.451788 21 47 10471001 1.533763 -1.533763 -1.451788 22 47 10471001 1.533763 -4.642372 -1.451788 23 47 10471001 -1.533763 4.642372 -1.451788 24 47 10471001 -1.533763 1.533763 -1.451788 25 47 10471001 -1.533763 -1.533763 -1.451788 26 47 10471001 -1.533763 -4.642372 -1.451788 27 47 10471001 -4.642372 4.642372 -1.451788 28 47 10471001 -4.642372 1.533763 -1.451788 29 47 10471001 -4.642372 -1.533763 -1.451788 30 47 10471001 -4.642372 -4.642372 -1.451788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132156 0.0132156 0.0091289 Leave Link 202 at Wed Jul 30 09:13:52 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15861.2489197762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 09:14:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 09:15:29 2008, MaxMem= 1009254400 cpu: 148.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 09:15:40 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?G) (?F) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29613.3698202673 Leave Link 401 at Wed Jul 30 09:16:52 2008, MaxMem= 1009254400 cpu: 119.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28372880372 DIIS: error= 4.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28372880372 IErMin= 1 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.99D-02 OVMax= 1.16D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 E= -4347.28373956780 Delta-E= -0.000010764077 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28373956780 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03 0.100D+01 Coeff: -0.938D-03 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.55D-03 DE=-1.08D-05 OVMax= 4.63D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 1.02D+00 E= -4347.28374032466 Delta-E= -0.000000756856 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28374032466 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.445D+00 0.571D+00 Coeff: -0.152D-01 0.445D+00 0.571D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=2.65D-04 DE=-7.57D-07 OVMax= 2.28D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.25D-06 CP: 1.00D+00 1.02D+00 9.00D-01 E= -4347.28374080086 Delta-E= -0.000000476201 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28374080086 IErMin= 4 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02-0.698D-01 0.142D+00 0.929D+00 Coeff: -0.149D-02-0.698D-01 0.142D+00 0.929D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=9.70D-05 DE=-4.76D-07 OVMax= 1.75D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.02D+00 1.01D+00 9.59D-01 E= -4347.28374092927 Delta-E= -0.000000128406 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28374092927 IErMin= 5 ErrMin= 4.23D-06 ErrMax= 4.23D-06 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.109D+00-0.910D-01 0.220D+00 0.979D+00 Coeff: 0.226D-02-0.109D+00-0.910D-01 0.220D+00 0.979D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.09D-04 DE=-1.28D-07 OVMax= 1.37D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 6.12D-07 CP: 1.00D+00 1.02D+00 1.05D+00 1.11D+00 1.39D+00 E= -4347.28374098013 Delta-E= -0.000000050863 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28374098013 IErMin= 6 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 7.80D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.305D-01-0.579D-02-0.174D+00-0.154D+00 0.130D+01 Coeff: -0.101D-03 0.305D-01-0.579D-02-0.174D+00-0.154D+00 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=8.68D-05 DE=-5.09D-08 OVMax= 9.61D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.02D+00 1.03D+00 1.12D+00 1.72D+00 CP: 1.62D+00 E= -4347.28374100192 Delta-E= -0.000000021788 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28374100192 IErMin= 7 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 7.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-03 0.394D-01 0.262D-01-0.109D+00-0.284D+00 0.295D+00 Coeff-Com: 0.103D+01 Coeff: -0.638D-03 0.394D-01 0.262D-01-0.109D+00-0.284D+00 0.295D+00 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=7.13D-05 DE=-2.18D-08 OVMax= 7.08D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.02D+00 1.02D+00 1.11D+00 1.83D+00 CP: 2.12D+00 1.86D+00 E= -4347.28374101117 Delta-E= -0.000000009251 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28374101117 IErMin= 8 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 9.51D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.163D-01-0.370D-03 0.729D-01 0.839D-01-0.450D+00 Coeff-Com: -0.880D-01 0.140D+01 Coeff: 0.152D-03-0.163D-01-0.370D-03 0.729D-01 0.839D-01-0.450D+00 Coeff: -0.880D-01 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=4.56D-05 DE=-9.25D-09 OVMax= 7.71D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.02D+00 1.02D+00 1.12D+00 1.85D+00 CP: 2.36D+00 2.76D+00 1.68D+00 E= -4347.28374101446 Delta-E= -0.000000003292 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28374101446 IErMin= 9 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 9.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.219D-01-0.975D-02 0.742D-01 0.143D+00-0.316D+00 Coeff-Com: -0.442D+00 0.749D+00 0.823D+00 Coeff: 0.298D-03-0.219D-01-0.975D-02 0.742D-01 0.143D+00-0.316D+00 Coeff: -0.442D+00 0.749D+00 0.823D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.52D-05 DE=-3.29D-09 OVMax= 4.37D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.02D+00 1.01D+00 1.12D+00 1.85D+00 CP: 2.50D+00 3.00D+00 2.37D+00 1.39D+00 E= -4347.28374101388 Delta-E= 0.000000000582 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28374101446 IErMin=10 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04 0.272D-02-0.171D-02-0.200D-01-0.127D-01 0.159D+00 Coeff-Com: -0.565D-01-0.490D+00 0.230D-03 0.142D+01 Coeff: 0.182D-04 0.272D-02-0.171D-02-0.200D-01-0.127D-01 0.159D+00 Coeff: -0.565D-01-0.490D+00 0.230D-03 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.08D-05 DE= 5.82D-10 OVMax= 4.86D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.84D+00 CP: 2.60D+00 3.00D+00 3.00D+00 2.10D+00 2.46D+00 E= -4347.28374101765 Delta-E= -0.000000003769 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28374101765 IErMin=11 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-04 0.737D-02 0.366D-02-0.257D-01-0.445D-01 0.894D-01 Coeff-Com: 0.160D+00-0.215D+00-0.374D+00-0.174D-02 0.140D+01 Coeff: -0.975D-04 0.737D-02 0.366D-02-0.257D-01-0.445D-01 0.894D-01 Coeff: 0.160D+00-0.215D+00-0.374D+00-0.174D-02 0.140D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=1.95D-05 DE=-3.77D-09 OVMax= 3.06D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 9.37D-08 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.83D+00 CP: 2.65D+00 3.00D+00 3.00D+00 2.56D+00 3.00D+00 CP: 1.48D+00 E= -4347.28374102007 Delta-E= -0.000000002419 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28374102007 IErMin=12 ErrMin= 5.74D-08 ErrMax= 5.74D-08 EMaxC= 1.00D-01 BMatC= 9.71D-13 BMatP= 5.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-05-0.596D-03 0.465D-03 0.495D-02 0.308D-02-0.419D-01 Coeff-Com: 0.182D-01 0.134D+00-0.511D-01-0.350D+00 0.123D+00 0.116D+01 Coeff: -0.759D-05-0.596D-03 0.465D-03 0.495D-02 0.308D-02-0.419D-01 Coeff: 0.182D-01 0.134D+00-0.511D-01-0.350D+00 0.123D+00 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.11D-08 MaxDP=7.03D-06 DE=-2.42D-09 OVMax= 1.09D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.83D+00 CP: 2.67D+00 3.00D+00 3.00D+00 2.71D+00 3.00D+00 CP: 1.72D+00 1.52D+00 E= -4347.28374102011 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28374102011 IErMin=13 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 9.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.160D-02-0.778D-03 0.567D-02 0.938D-02-0.194D-01 Coeff-Com: -0.348D-01 0.582D-01 0.594D-01-0.510D-02-0.310D+00 0.872D-01 Coeff-Com: 0.115D+01 Coeff: 0.213D-04-0.160D-02-0.778D-03 0.567D-02 0.938D-02-0.194D-01 Coeff: -0.348D-01 0.582D-01 0.594D-01-0.510D-02-0.310D+00 0.872D-01 Coeff: 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=2.87D-06 DE=-4.00D-11 OVMax= 3.52D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 7.41D-09 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.83D+00 CP: 2.67D+00 3.00D+00 3.00D+00 2.75D+00 3.00D+00 CP: 1.81D+00 1.73D+00 1.45D+00 E= -4347.28374098548 Delta-E= 0.000000034623 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.28374102011 IErMin=14 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 6.16D-14 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-05-0.124D-03-0.230D-03-0.208D-03 0.777D-03 0.595D-02 Coeff-Com: -0.770D-02-0.206D-01 0.152D-01 0.876D-01-0.726D-01-0.247D+00 Coeff-Com: 0.145D+00 0.109D+01 Coeff: 0.549D-05-0.124D-03-0.230D-03-0.208D-03 0.777D-03 0.595D-02 Coeff: -0.770D-02-0.206D-01 0.152D-01 0.876D-01-0.726D-01-0.247D+00 Coeff: 0.145D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=4.16D-07 DE= 3.46D-08 OVMax= 1.31D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 4.08D-09 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.83D+00 CP: 2.67D+00 3.00D+00 3.00D+00 2.75D+00 3.00D+00 CP: 1.82D+00 1.76D+00 1.62D+00 1.68D+00 E= -4347.28374097637 Delta-E= 0.000000009113 Rises=F Damp=F DIIS: error= 7.50D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4347.28374102011 IErMin=15 ErrMin= 7.50D-09 ErrMax= 7.50D-09 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 6.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-05 0.645D-03 0.270D-03-0.223D-02-0.382D-02 0.852D-02 Coeff-Com: 0.134D-01-0.260D-01-0.226D-01 0.109D-01 0.111D+00-0.503D-01 Coeff-Com: -0.415D+00 0.561D-01 0.132D+01 Coeff: -0.885D-05 0.645D-03 0.270D-03-0.223D-02-0.382D-02 0.852D-02 Coeff: 0.134D-01-0.260D-01-0.226D-01 0.109D-01 0.111D+00-0.503D-01 Coeff: -0.415D+00 0.561D-01 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=3.05D-07 DE= 9.11D-09 OVMax= 9.80D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.20D-09 CP: 1.00D+00 1.02D+00 1.01D+00 1.13D+00 1.83D+00 CP: 2.67D+00 3.00D+00 3.00D+00 2.76D+00 3.00D+00 CP: 1.83D+00 1.78D+00 1.73D+00 2.25D+00 1.68D+00 E= -4347.28374098144 Delta-E= -0.000000005068 Rises=F Damp=F DIIS: error= 2.97D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.28374102011 IErMin=16 ErrMin= 2.97D-09 ErrMax= 2.97D-09 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.154D-04 0.718D-05 0.150D-03 0.470D-04-0.921D-03-0.245D-03 Coeff-Com: 0.440D-02 0.169D-03-0.140D-01 0.127D-02 0.407D-01 0.244D-01 Coeff-Com: -0.182D+00-0.156D+00 0.128D+01 Coeff: -0.154D-04 0.718D-05 0.150D-03 0.470D-04-0.921D-03-0.245D-03 Coeff: 0.440D-02 0.169D-03-0.140D-01 0.127D-02 0.407D-01 0.244D-01 Coeff: -0.182D+00-0.156D+00 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.30D-09 MaxDP=9.59D-08 DE=-5.07D-09 OVMax= 3.14D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28374098 A.U. after 16 cycles Convg = 0.2304D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635001858250D+03 PE=-4.115110890498D+04 EE= 1.930757438597D+04 Leave Link 502 at Wed Jul 30 10:34:58 2008, MaxMem= 1009254400 cpu: 9300.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 10:37:08 2008, MaxMem= 1009254400 cpu: 238.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 10:37:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 10:57:42 2008, MaxMem= 1009254400 cpu: 2411.5 (Enter /share/apps//g03/l716.exe) Dipole = 8.01492206D-12-2.84217094D-14-4.07427835D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000576828 2 47 -0.002864123 -0.006932540 -0.000397545 3 47 -0.002864123 0.006932540 -0.000397545 4 47 0.002864123 -0.006932540 -0.000397545 5 47 0.002864123 0.006932540 -0.000397545 6 47 0.000281916 0.000141060 -0.002272040 7 47 -0.000786350 0.000000000 0.000919045 8 47 0.000281916 -0.000141060 -0.002272040 9 47 0.000000000 -0.001566017 0.000670614 10 47 0.000000000 0.000000000 0.005450780 11 47 0.000000000 0.001566017 0.000670614 12 47 -0.000281916 0.000141060 -0.002272040 13 47 0.000786350 0.000000000 0.000919045 14 47 -0.000281916 -0.000141060 -0.002272040 15 47 0.001869111 -0.000568595 -0.000619063 16 47 0.003518128 -0.003208492 -0.001189114 17 47 -0.003518128 -0.003208492 -0.001189114 18 47 -0.001869111 -0.000568595 -0.000619063 19 47 0.002121860 0.000998679 -0.000163531 20 47 0.004956437 0.000515381 0.002339562 21 47 -0.004956437 0.000515381 0.002339562 22 47 -0.002121860 0.000998679 -0.000163531 23 47 0.002121860 -0.000998679 -0.000163531 24 47 0.004956437 -0.000515381 0.002339562 25 47 -0.004956437 -0.000515381 0.002339562 26 47 -0.002121860 -0.000998679 -0.000163531 27 47 0.001869111 0.000568595 -0.000619063 28 47 0.003518128 0.003208492 -0.001189114 29 47 -0.003518128 0.003208492 -0.001189114 30 47 -0.001869111 0.000568595 -0.000619063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932540 RMS 0.002453967 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000577( 61) 2 Ag -0.002864( 2) -0.006933( 32) -0.000398( 62) 3 Ag -0.002864( 3) 0.006933( 33) -0.000398( 63) 4 Ag 0.002864( 4) -0.006933( 34) -0.000398( 64) 5 Ag 0.002864( 5) 0.006933( 35) -0.000398( 65) 6 Ag 0.000282( 6) 0.000141( 36) -0.002272( 66) 7 Ag -0.000786( 7) 0.000000( 37) 0.000919( 67) 8 Ag 0.000282( 8) -0.000141( 38) -0.002272( 68) 9 Ag 0.000000( 9) -0.001566( 39) 0.000671( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005451( 70) 11 Ag 0.000000( 11) 0.001566( 41) 0.000671( 71) 12 Ag -0.000282( 12) 0.000141( 42) -0.002272( 72) 13 Ag 0.000786( 13) 0.000000( 43) 0.000919( 73) 14 Ag -0.000282( 14) -0.000141( 44) -0.002272( 74) 15 Ag 0.001869( 15) -0.000569( 45) -0.000619( 75) 16 Ag 0.003518( 16) -0.003208( 46) -0.001189( 76) 17 Ag -0.003518( 17) -0.003208( 47) -0.001189( 77) 18 Ag -0.001869( 18) -0.000569( 48) -0.000619( 78) 19 Ag 0.002122( 19) 0.000999( 49) -0.000164( 79) 20 Ag 0.004956( 20) 0.000515( 50) 0.002340( 80) 21 Ag -0.004956( 21) 0.000515( 51) 0.002340( 81) 22 Ag -0.002122( 22) 0.000999( 52) -0.000164( 82) 23 Ag 0.002122( 23) -0.000999( 53) -0.000164( 83) 24 Ag 0.004956( 24) -0.000515( 54) 0.002340( 84) 25 Ag -0.004956( 25) -0.000515( 55) 0.002340( 85) 26 Ag -0.002122( 26) -0.000999( 56) -0.000164( 86) 27 Ag 0.001869( 27) 0.000569( 57) -0.000619( 87) 28 Ag 0.003518( 28) 0.003208( 58) -0.001189( 88) 29 Ag -0.003518( 29) 0.003208( 59) -0.001189( 89) 30 Ag -0.001869( 30) 0.000569( 60) -0.000619( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006932540 RMS 0.002453967 Leave Link 716 at Wed Jul 30 10:57:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 42 41 43 45 44 46 47 Trust test= 8.12D-01 RLast= 5.28D-02 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.13828 x 0.99159 0.84672 b -0.39737 -0.50817 1.00850 y -2.16448 -1.46915 0.12321 3.92854 d -0.74616 -0.34463 -0.18710 1.06075 0.62340 c 1.08963 0.60957 0.25552 -2.19440 -0.60437 c c 1.39101 Eigenvalues --- 0.00544 0.06855 0.23714 0.67075 1.53986 Eigenvalues --- 7.41472 RFO step: Lambda=-1.22014837D-05. Quartic linear search produced a step of -0.28071. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89839 -0.00077 -0.00020 0.00008 -0.00013 2.89827 x 4.21651 -0.00159 0.00618 -0.01293 -0.00676 4.20976 b 5.88966 0.00301 -0.00035 0.00087 0.00051 5.89018 y 8.37735 -0.00046 0.00831 -0.01166 -0.00335 8.37400 d 8.77281 -0.00086 -0.00084 -0.00025 -0.00109 8.77172 c 12.46905 0.00147 0.01056 -0.01221 -0.00165 12.46740 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.006757 0.001800 NO RMS Displacement 0.003191 0.001200 NO Predicted change in Energy=-5.461513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 10:58:19 2008, MaxMem= 1009254400 cpu: 26.2 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533697 -1.533697 2.227707 3 3 Ag 0 -1.533697 1.533697 2.227707 4 4 Ag 0 1.533697 -1.533697 2.227707 5 5 Ag 0 1.533697 1.533697 2.227707 6 6 Ag 0 -3.116947 -3.116947 4.431331 7 7 Ag 0 -3.116947 0.000000 4.431331 8 8 Ag 0 -3.116947 3.116947 4.431331 9 9 Ag 0 0.000000 -3.116947 4.431331 10 10 Ag 0 0.000000 0.000000 4.431331 11 11 Ag 0 0.000000 3.116947 4.431331 12 12 Ag 0 3.116947 -3.116947 4.431331 13 13 Ag 0 3.116947 0.000000 4.431331 14 14 Ag 0 3.116947 3.116947 4.431331 15 15 Ag 0 -4.641796 -4.641796 6.597461 16 16 Ag 0 -1.533697 -4.641796 6.597461 17 17 Ag 0 1.533697 -4.641796 6.597461 18 18 Ag 0 4.641796 -4.641796 6.597461 19 19 Ag 0 -4.641796 -1.533697 6.597461 20 20 Ag 0 -1.533697 -1.533697 6.597461 21 21 Ag 0 1.533697 -1.533697 6.597461 22 22 Ag 0 4.641796 -1.533697 6.597461 23 23 Ag 0 -4.641796 1.533697 6.597461 24 24 Ag 0 -1.533697 1.533697 6.597461 25 25 Ag 0 1.533697 1.533697 6.597461 26 26 Ag 0 4.641796 1.533697 6.597461 27 27 Ag 0 -4.641796 4.641796 6.597461 28 28 Ag 0 -1.533697 4.641796 6.597461 29 29 Ag 0 1.533697 4.641796 6.597461 30 30 Ag 0 4.641796 4.641796 6.597461 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533697 -1.533697 2.227707 3 47 10471001 -1.533697 1.533697 2.227707 4 47 10471001 1.533697 -1.533697 2.227707 5 47 10471001 1.533697 1.533697 2.227707 6 47 10471001 -3.116947 -3.116947 4.431331 7 47 10471001 -3.116947 0.000000 4.431331 8 47 10471001 -3.116947 3.116947 4.431331 9 47 10471001 0.000000 -3.116947 4.431331 10 47 10471001 0.000000 0.000000 4.431331 11 47 10471001 0.000000 3.116947 4.431331 12 47 10471001 3.116947 -3.116947 4.431331 13 47 10471001 3.116947 0.000000 4.431331 14 47 10471001 3.116947 3.116947 4.431331 15 47 10471001 -4.641796 -4.641796 6.597461 16 47 10471001 -1.533697 -4.641796 6.597461 17 47 10471001 1.533697 -4.641796 6.597461 18 47 10471001 4.641796 -4.641796 6.597461 19 47 10471001 -4.641796 -1.533697 6.597461 20 47 10471001 -1.533697 -1.533697 6.597461 21 47 10471001 1.533697 -1.533697 6.597461 22 47 10471001 4.641796 -1.533697 6.597461 23 47 10471001 -4.641796 1.533697 6.597461 24 47 10471001 -1.533697 1.533697 6.597461 25 47 10471001 1.533697 1.533697 6.597461 26 47 10471001 4.641796 1.533697 6.597461 27 47 10471001 -4.641796 4.641796 6.597461 28 47 10471001 -1.533697 4.641796 6.597461 29 47 10471001 1.533697 4.641796 6.597461 30 47 10471001 4.641796 4.641796 6.597461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.109201 0.000000 3 Ag 3.109201 3.067394 0.000000 4 Ag 3.109201 3.067394 4.337950 0.000000 5 Ag 3.109201 4.337950 3.067394 3.067394 0.000000 6 Ag 6.250392 3.141547 5.384340 5.384340 6.936348 7 Ag 5.417753 3.116867 3.116867 5.369978 5.369978 8 Ag 6.250392 5.384340 3.141547 6.936348 5.384340 9 Ag 5.417753 3.116867 5.369978 3.116867 5.369978 10 Ag 4.431331 3.091991 3.091991 3.091991 3.091991 11 Ag 5.417753 5.369978 3.116867 5.369978 3.116867 12 Ag 6.250392 5.384340 6.936348 3.141547 5.384340 13 Ag 5.417753 5.369978 5.369978 3.116867 3.116867 14 Ag 6.250392 6.936348 5.384340 5.384340 3.141547 15 Ag 9.306935 6.198009 8.178737 8.178737 9.765663 16 Ag 8.211272 5.362372 7.565148 6.177696 8.163355 17 Ag 8.211272 6.177696 8.163355 5.362372 7.565148 18 Ag 9.306935 8.178737 9.765663 6.198009 8.178737 19 Ag 8.211272 5.362372 6.177696 7.565148 8.163355 20 Ag 6.944851 4.369754 5.338881 5.338881 6.157317 21 Ag 6.944851 5.338881 6.157317 4.369754 5.338881 22 Ag 8.211272 7.565148 8.163355 5.362372 6.177696 23 Ag 8.211272 6.177696 5.362372 8.163355 7.565148 24 Ag 6.944851 5.338881 4.369754 6.157317 5.338881 25 Ag 6.944851 6.157317 5.338881 5.338881 4.369754 26 Ag 8.211272 8.163355 7.565148 6.177696 5.362372 27 Ag 9.306935 8.178737 6.198009 9.765663 8.178737 28 Ag 8.211272 7.565148 5.362372 8.163355 6.177696 29 Ag 8.211272 8.163355 6.177696 7.565148 5.362372 30 Ag 9.306935 9.765663 8.178737 8.178737 6.198009 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116947 0.000000 8 Ag 6.233893 3.116947 0.000000 9 Ag 3.116947 4.408028 6.969704 0.000000 10 Ag 4.408028 3.116947 4.408028 3.116947 0.000000 11 Ag 6.969704 4.408028 3.116947 6.233893 3.116947 12 Ag 6.233893 6.969704 8.816056 3.116947 4.408028 13 Ag 6.969704 6.233893 6.969704 4.408028 3.116947 14 Ag 8.816056 6.969704 6.233893 6.969704 4.408028 15 Ag 3.056543 5.344488 8.198498 5.344488 6.912645 16 Ag 3.086093 5.361443 8.209561 3.060966 5.347019 17 Ag 5.352175 6.918589 9.301542 3.060966 5.347019 18 Ag 8.198498 9.297122 11.184288 5.344488 6.912645 19 Ag 3.086093 3.060966 5.352175 5.361443 5.347019 20 Ag 3.115362 3.090474 5.369105 3.090474 3.065383 21 Ag 5.369105 5.354702 6.924528 3.090474 3.065383 22 Ag 8.209561 8.200148 9.301542 5.361443 5.347019 23 Ag 5.352175 3.060966 3.086093 6.918589 5.347019 24 Ag 5.369105 3.090474 3.115362 5.354702 3.065383 25 Ag 6.924528 5.354702 5.369105 5.354702 3.065383 26 Ag 9.301542 8.200148 8.209561 6.918589 5.347019 27 Ag 8.198498 5.344488 3.056543 9.297122 6.912645 28 Ag 8.209561 5.361443 3.086093 8.200148 5.347019 29 Ag 9.301542 6.918589 5.352175 8.200148 5.347019 30 Ag 11.184288 9.297122 8.198498 9.297122 6.912645 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.969704 0.000000 13 Ag 4.408028 3.116947 0.000000 14 Ag 3.116947 6.233893 3.116947 0.000000 15 Ag 9.297122 8.198498 9.297122 11.184288 0.000000 16 Ag 8.200148 5.352175 6.918589 9.301542 3.108099 17 Ag 8.200148 3.086093 5.361443 8.209561 6.175493 18 Ag 9.297122 3.056543 5.344488 8.198498 9.283592 19 Ag 6.918589 8.209561 8.200148 9.301542 3.108099 20 Ag 5.354702 5.369105 5.354702 6.924528 4.395516 21 Ag 5.354702 3.115362 3.090474 5.369105 6.913537 22 Ag 6.918589 3.086093 3.060966 5.352175 9.790064 23 Ag 5.361443 9.301542 8.200148 8.209561 6.175493 24 Ag 3.090474 6.924528 5.354702 5.369105 6.913537 25 Ag 3.090474 5.369105 3.090474 3.115362 8.733466 26 Ag 5.361443 5.352175 3.060966 3.086093 11.149968 27 Ag 5.344488 11.184288 9.297122 8.198498 9.283592 28 Ag 3.060966 9.301542 6.918589 5.352175 9.790064 29 Ag 3.060966 8.209561 5.361443 3.086093 11.149968 30 Ag 5.344488 8.198498 5.344488 3.056543 13.128981 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.067394 0.000000 18 Ag 6.175493 3.108099 0.000000 19 Ag 4.395516 6.913537 9.790064 0.000000 20 Ag 3.108099 4.366828 6.913537 3.108099 0.000000 21 Ag 4.366828 3.108099 4.395516 6.175493 3.067394 22 Ag 6.913537 4.395516 3.108099 9.283592 6.175493 23 Ag 6.913537 8.733466 11.149968 3.067394 4.366828 24 Ag 6.175493 6.895333 8.733466 4.366828 3.067394 25 Ag 6.895333 6.175493 6.913537 6.895333 4.337950 26 Ag 8.733466 6.913537 6.175493 9.777217 6.895333 27 Ag 9.790064 11.149968 13.128981 6.175493 6.913537 28 Ag 9.283592 9.777217 11.149968 6.913537 6.175493 29 Ag 9.777217 9.283592 9.790064 8.733466 6.895333 30 Ag 11.149968 9.790064 9.283592 11.149968 8.733466 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108099 0.000000 23 Ag 6.895333 9.777217 0.000000 24 Ag 4.337950 6.895333 3.108099 0.000000 25 Ag 3.067394 4.366828 6.175493 3.067394 0.000000 26 Ag 4.366828 3.067394 9.283592 6.175493 3.108099 27 Ag 8.733466 11.149968 3.108099 4.395516 6.913537 28 Ag 6.895333 8.733466 4.395516 3.108099 4.366828 29 Ag 6.175493 6.913537 6.913537 4.366828 3.108099 30 Ag 6.913537 6.175493 9.790064 6.913537 4.395516 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.790064 0.000000 28 Ag 6.913537 3.108099 0.000000 29 Ag 4.395516 6.175493 3.067394 0.000000 30 Ag 3.108099 9.283592 6.175493 3.108099 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.145073 2 47 10471001 1.533697 1.533697 2.917366 3 47 10471001 -1.533697 1.533697 2.917366 4 47 10471001 1.533697 -1.533697 2.917366 5 47 10471001 -1.533697 -1.533697 2.917366 6 47 10471001 3.116947 3.116947 0.713742 7 47 10471001 0.000000 3.116947 0.713742 8 47 10471001 -3.116947 3.116947 0.713742 9 47 10471001 3.116947 0.000000 0.713742 10 47 10471001 0.000000 0.000000 0.713742 11 47 10471001 -3.116947 0.000000 0.713742 12 47 10471001 3.116947 -3.116947 0.713742 13 47 10471001 0.000000 -3.116947 0.713742 14 47 10471001 -3.116947 -3.116947 0.713742 15 47 10471001 4.641796 4.641796 -1.452388 16 47 10471001 4.641796 1.533697 -1.452388 17 47 10471001 4.641796 -1.533697 -1.452388 18 47 10471001 4.641796 -4.641796 -1.452388 19 47 10471001 1.533697 4.641796 -1.452388 20 47 10471001 1.533697 1.533697 -1.452388 21 47 10471001 1.533697 -1.533697 -1.452388 22 47 10471001 1.533697 -4.641796 -1.452388 23 47 10471001 -1.533697 4.641796 -1.452388 24 47 10471001 -1.533697 1.533697 -1.452388 25 47 10471001 -1.533697 -1.533697 -1.452388 26 47 10471001 -1.533697 -4.641796 -1.452388 27 47 10471001 -4.641796 4.641796 -1.452388 28 47 10471001 -4.641796 1.533697 -1.452388 29 47 10471001 -4.641796 -1.533697 -1.452388 30 47 10471001 -4.641796 -4.641796 -1.452388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132145 0.0132145 0.0091301 Leave Link 202 at Wed Jul 30 10:58:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15860.5111327778 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 10:58:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 11:00:07 2008, MaxMem= 1009254400 cpu: 147.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 11:00:19 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Wed Jul 30 11:00:41 2008, MaxMem= 1009254400 cpu: 16.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28375078839 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28375078839 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 3.19D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=1.21D-02 OVMax= 2.53D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.19D-05 CP: 1.00D+00 E= -4347.28375195362 Delta-E= -0.000001165237 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28375195362 IErMin= 2 ErrMin= 9.21D-06 ErrMax= 9.21D-06 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-02 0.101D+01 Coeff: -0.545D-02 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=2.94D-03 DE=-1.17D-06 OVMax= 1.88D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 7.36D-06 CP: 1.00D+00 9.53D-01 E= -4347.28375200276 Delta-E= -0.000000049135 Rises=F Damp=F DIIS: error= 8.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28375200276 IErMin= 3 ErrMin= 8.22D-06 ErrMax= 8.22D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.451D+00 0.561D+00 Coeff: -0.120D-01 0.451D+00 0.561D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.72D-04 DE=-4.91D-08 OVMax= 7.27D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 9.46D-01 1.01D+00 E= -4347.28375205058 Delta-E= -0.000000047821 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28375205058 IErMin= 4 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02-0.332D-01 0.141D+00 0.894D+00 Coeff: -0.131D-02-0.332D-01 0.141D+00 0.894D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.36D-04 DE=-4.78D-08 OVMax= 6.61D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 9.41D-01 1.11D+00 9.40D-01 E= -4347.28375205730 Delta-E= -0.000000006723 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28375205730 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.102D+00-0.765D-01 0.292D+00 0.885D+00 Coeff: 0.175D-02-0.102D+00-0.765D-01 0.292D+00 0.885D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=1.22D-04 DE=-6.72D-09 OVMax= 4.81D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 9.38D-01 1.15D+00 1.07D+00 1.38D+00 E= -4347.28375206024 Delta-E= -0.000000002936 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28375206024 IErMin= 6 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.288D-01-0.106D-01-0.173D+00-0.234D+00 0.139D+01 Coeff: -0.126D-03 0.288D-01-0.106D-01-0.173D+00-0.234D+00 0.139D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=6.17D-05 DE=-2.94D-09 OVMax= 4.46D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 9.38D-01 1.13D+00 1.07D+00 1.84D+00 CP: 1.65D+00 E= -4347.28375206631 Delta-E= -0.000000006068 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28375206631 IErMin= 7 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-03 0.439D-01 0.244D-01-0.139D+00-0.369D+00 0.357D+00 Coeff-Com: 0.108D+01 Coeff: -0.605D-03 0.439D-01 0.244D-01-0.139D+00-0.369D+00 0.357D+00 Coeff: 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=2.62D-05 DE=-6.07D-09 OVMax= 3.39D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 9.39D-01 1.13D+00 1.07D+00 2.11D+00 CP: 2.10D+00 1.69D+00 E= -4347.28375206017 Delta-E= 0.000000006137 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -4347.28375206631 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 6.42D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-04-0.101D-01 0.391D-03 0.539D-01 0.633D-01-0.327D+00 Coeff-Com: -0.446D-01 0.126D+01 Coeff: 0.782D-04-0.101D-01 0.391D-03 0.539D-01 0.633D-01-0.327D+00 Coeff: -0.446D-01 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=7.57D-06 DE= 6.14D-09 OVMax= 1.73D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 9.39D-01 1.13D+00 1.07D+00 2.19D+00 CP: 2.24D+00 2.29D+00 1.39D+00 E= -4347.28375206765 Delta-E= -0.000000007483 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28375206765 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 6.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.188D-01-0.832D-02 0.719D-01 0.151D+00-0.264D+00 Coeff-Com: -0.390D+00 0.640D+00 0.817D+00 Coeff: 0.224D-03-0.188D-01-0.832D-02 0.719D-01 0.151D+00-0.264D+00 Coeff: -0.390D+00 0.640D+00 0.817D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=2.86D-06 DE=-7.48D-09 OVMax= 9.84D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.39D-01 1.13D+00 1.07D+00 2.22D+00 CP: 2.30D+00 2.53D+00 1.75D+00 1.33D+00 E= -4347.28375207389 Delta-E= -0.000000006239 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28375207389 IErMin=10 ErrMin= 6.48D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 3.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.257D-02-0.510D-03-0.152D-01-0.183D-01 0.979D-01 Coeff-Com: 0.253D-01-0.422D+00 0.443D-01 0.129D+01 Coeff: -0.150D-04 0.257D-02-0.510D-03-0.152D-01-0.183D-01 0.979D-01 Coeff: 0.253D-01-0.422D+00 0.443D-01 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=4.69D-06 DE=-6.24D-09 OVMax= 6.47D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 9.39D-01 1.13D+00 1.07D+00 2.23D+00 CP: 2.33D+00 2.68D+00 1.83D+00 2.03D+00 1.69D+00 E= -4347.28375207176 Delta-E= 0.000000002128 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28375207389 IErMin=11 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-04 0.696D-02 0.254D-02-0.280D-01-0.535D-01 0.110D+00 Coeff-Com: 0.134D+00-0.310D+00-0.229D+00 0.177D+00 0.119D+01 Coeff: -0.800D-04 0.696D-02 0.254D-02-0.280D-01-0.535D-01 0.110D+00 Coeff: 0.134D+00-0.310D+00-0.229D+00 0.177D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.95D-06 DE= 2.13D-09 OVMax= 4.54D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 4.82D-09 CP: 1.00D+00 9.39D-01 1.12D+00 1.08D+00 2.24D+00 CP: 2.35D+00 2.77D+00 1.84D+00 2.44D+00 2.29D+00 CP: 1.84D+00 E= -4347.28375205658 Delta-E= 0.000000015178 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -4347.28375207389 IErMin=12 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 9.05D-14 BMatP= 2.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.265D-02-0.603D-03 0.127D-01 0.204D-01-0.653D-01 Coeff-Com: -0.407D-01 0.226D+00 0.575D-01-0.609D+00-0.125D+00 0.153D+01 Coeff: 0.249D-04-0.265D-02-0.603D-03 0.127D-01 0.204D-01-0.653D-01 Coeff: -0.407D-01 0.226D+00 0.575D-01-0.609D+00-0.125D+00 0.153D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=3.63D-06 DE= 1.52D-08 OVMax= 3.48D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.05D-09 CP: 1.00D+00 9.40D-01 1.12D+00 1.08D+00 2.24D+00 CP: 2.36D+00 2.84D+00 1.82D+00 2.73D+00 2.67D+00 CP: 2.77D+00 1.89D+00 E= -4347.28375202123 Delta-E= 0.000000035358 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -4347.28375207389 IErMin=13 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 9.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.123D-02-0.569D-03 0.515D-02 0.899D-02-0.172D-01 Coeff-Com: -0.228D-01 0.470D-01 0.440D-01-0.111D-01-0.224D+00-0.891D-01 Coeff-Com: 0.126D+01 Coeff: 0.137D-04-0.123D-02-0.569D-03 0.515D-02 0.899D-02-0.172D-01 Coeff: -0.228D-01 0.470D-01 0.440D-01-0.111D-01-0.224D+00-0.891D-01 Coeff: 0.126D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.29D-09 MaxDP=7.21D-07 DE= 3.54D-08 OVMax= 1.34D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 2.29D-09 CP: 1.00D+00 9.40D-01 1.12D+00 1.08D+00 2.24D+00 CP: 2.37D+00 2.87D+00 1.81D+00 2.82D+00 2.79D+00 CP: 3.00D+00 2.42D+00 1.56D+00 E= -4347.28375204952 Delta-E= -0.000000028289 Rises=F Damp=F DIIS: error= 6.02D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=10 EnMin= -4347.28375207389 IErMin=14 ErrMin= 6.02D-09 ErrMax= 6.02D-09 EMaxC= 1.00D-01 BMatC= 9.71D-15 BMatP= 2.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-05 0.829D-03 0.111D-03-0.401D-02-0.688D-02 0.233D-01 Coeff-Com: 0.129D-01-0.842D-01-0.152D-01 0.237D+00 0.119D-01-0.663D+00 Coeff-Com: 0.314D+00 0.117D+01 Coeff: -0.785D-05 0.829D-03 0.111D-03-0.401D-02-0.688D-02 0.233D-01 Coeff: 0.129D-01-0.842D-01-0.152D-01 0.237D+00 0.119D-01-0.663D+00 Coeff: 0.314D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=5.51D-07 DE=-2.83D-08 OVMax= 9.96D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28375205 A.U. after 14 cycles Convg = 0.5782D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635001990887D+03 PE=-4.114963651644D+04 EE= 1.930683964072D+04 Leave Link 502 at Wed Jul 30 12:06:58 2008, MaxMem= 1009254400 cpu: 7889.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 12:09:14 2008, MaxMem= 1009254400 cpu: 248.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 12:09:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 12:29:53 2008, MaxMem= 1009254400 cpu: 2421.9 (Enter /share/apps//g03/l716.exe) Dipole = 6.02540240D-12 3.29691829D-12-4.05024357D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000435287 2 47 -0.002888160 -0.006956258 -0.000288457 3 47 -0.002888160 0.006956258 -0.000288457 4 47 0.002888160 -0.006956258 -0.000288457 5 47 0.002888160 0.006956258 -0.000288457 6 47 0.000308677 0.000173700 -0.002276198 7 47 -0.000746453 0.000000000 0.000903203 8 47 0.000308677 -0.000173700 -0.002276198 9 47 0.000000000 -0.001527179 0.000658821 10 47 0.000000000 0.000000000 0.005430142 11 47 0.000000000 0.001527179 0.000658821 12 47 -0.000308677 0.000173700 -0.002276198 13 47 0.000746453 0.000000000 0.000903203 14 47 -0.000308677 -0.000173700 -0.002276198 15 47 0.001856274 -0.000584368 -0.000613016 16 47 0.003523715 -0.003215472 -0.001194428 17 47 -0.003523715 -0.003215472 -0.001194428 18 47 -0.001856274 -0.000584368 -0.000613016 19 47 0.002120451 0.001002952 -0.000173062 20 47 0.004959767 0.000525457 0.002297791 21 47 -0.004959767 0.000525457 0.002297791 22 47 -0.002120451 0.001002952 -0.000173062 23 47 0.002120451 -0.001002952 -0.000173062 24 47 0.004959767 -0.000525457 0.002297791 25 47 -0.004959767 -0.000525457 0.002297791 26 47 -0.002120451 -0.001002952 -0.000173062 27 47 0.001856274 0.000584368 -0.000613016 28 47 0.003523715 0.003215472 -0.001194428 29 47 -0.003523715 0.003215472 -0.001194428 30 47 -0.001856274 0.000584368 -0.000613016 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956258 RMS 0.002455310 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000435( 61) 2 Ag -0.002888( 2) -0.006956( 32) -0.000288( 62) 3 Ag -0.002888( 3) 0.006956( 33) -0.000288( 63) 4 Ag 0.002888( 4) -0.006956( 34) -0.000288( 64) 5 Ag 0.002888( 5) 0.006956( 35) -0.000288( 65) 6 Ag 0.000309( 6) 0.000174( 36) -0.002276( 66) 7 Ag -0.000746( 7) 0.000000( 37) 0.000903( 67) 8 Ag 0.000309( 8) -0.000174( 38) -0.002276( 68) 9 Ag 0.000000( 9) -0.001527( 39) 0.000659( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005430( 70) 11 Ag 0.000000( 11) 0.001527( 41) 0.000659( 71) 12 Ag -0.000309( 12) 0.000174( 42) -0.002276( 72) 13 Ag 0.000746( 13) 0.000000( 43) 0.000903( 73) 14 Ag -0.000309( 14) -0.000174( 44) -0.002276( 74) 15 Ag 0.001856( 15) -0.000584( 45) -0.000613( 75) 16 Ag 0.003524( 16) -0.003215( 46) -0.001194( 76) 17 Ag -0.003524( 17) -0.003215( 47) -0.001194( 77) 18 Ag -0.001856( 18) -0.000584( 48) -0.000613( 78) 19 Ag 0.002120( 19) 0.001003( 49) -0.000173( 79) 20 Ag 0.004960( 20) 0.000525( 50) 0.002298( 80) 21 Ag -0.004960( 21) 0.000525( 51) 0.002298( 81) 22 Ag -0.002120( 22) 0.001003( 52) -0.000173( 82) 23 Ag 0.002120( 23) -0.001003( 53) -0.000173( 83) 24 Ag 0.004960( 24) -0.000525( 54) 0.002298( 84) 25 Ag -0.004960( 25) -0.000525( 55) 0.002298( 85) 26 Ag -0.002120( 26) -0.001003( 56) -0.000173( 86) 27 Ag 0.001856( 27) 0.000584( 57) -0.000613( 87) 28 Ag 0.003524( 28) 0.003215( 58) -0.001194( 88) 29 Ag -0.003524( 29) 0.003215( 59) -0.001194( 89) 30 Ag -0.001856( 30) 0.000584( 60) -0.000613( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006956258 RMS 0.002455310 Leave Link 716 at Wed Jul 30 12:30:05 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 41 43 45 44 46 47 48 Trust test= 2.03D+00 RLast= 7.82D-03 DXMaxT set to 1.00D-01 The second derivative matrix: a x b y d a 2.12304 x 0.93831 0.70218 b -0.36720 -0.33354 0.96560 y -2.18880 -1.53647 0.22126 3.89820 d -0.77381 -0.41605 -0.10518 1.03778 0.59608 c 1.08141 0.66204 0.31892 -2.15549 -0.58374 c c 1.46573 Eigenvalues --- -0.01717 0.06045 0.24415 0.66088 1.38825 Eigenvalues --- 7.41428 RFO step: Lambda=-1.71742351D-02. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89827 -0.00067 -0.00025 -0.00044 -0.00069 2.89758 x 4.20976 -0.00115 -0.01351 0.06757 0.05406 4.26381 b 5.89018 0.00262 0.00103 -0.00551 -0.00448 5.88570 y 8.37400 -0.00055 -0.00670 0.05391 0.04721 8.42121 d 8.77172 -0.00071 -0.00218 0.00067 -0.00151 8.77022 c 12.46740 0.00127 -0.00331 0.04997 0.04666 12.51405 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.054057 0.001800 NO RMS Displacement 0.035002 0.001200 NO Predicted change in Energy=-1.629682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 12:30:25 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533332 -1.533332 2.256313 3 3 Ag 0 -1.533332 1.533332 2.256313 4 4 Ag 0 1.533332 -1.533332 2.256313 5 5 Ag 0 1.533332 1.533332 2.256313 6 6 Ag 0 -3.114577 -3.114577 4.456313 7 7 Ag 0 -3.114577 0.000000 4.456313 8 8 Ag 0 -3.114577 3.114577 4.456313 9 9 Ag 0 0.000000 -3.114577 4.456313 10 10 Ag 0 0.000000 0.000000 4.456313 11 11 Ag 0 0.000000 3.114577 4.456313 12 12 Ag 0 3.114577 -3.114577 4.456313 13 13 Ag 0 3.114577 0.000000 4.456313 14 14 Ag 0 3.114577 3.114577 4.456313 15 15 Ag 0 -4.640999 -4.640999 6.622152 16 16 Ag 0 -1.533332 -4.640999 6.622152 17 17 Ag 0 1.533332 -4.640999 6.622152 18 18 Ag 0 4.640999 -4.640999 6.622152 19 19 Ag 0 -4.640999 -1.533332 6.622152 20 20 Ag 0 -1.533332 -1.533332 6.622152 21 21 Ag 0 1.533332 -1.533332 6.622152 22 22 Ag 0 4.640999 -1.533332 6.622152 23 23 Ag 0 -4.640999 1.533332 6.622152 24 24 Ag 0 -1.533332 1.533332 6.622152 25 25 Ag 0 1.533332 1.533332 6.622152 26 26 Ag 0 4.640999 1.533332 6.622152 27 27 Ag 0 -4.640999 4.640999 6.622152 28 28 Ag 0 -1.533332 4.640999 6.622152 29 29 Ag 0 1.533332 4.640999 6.622152 30 30 Ag 0 4.640999 4.640999 6.622152 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533332 -1.533332 2.256313 3 47 10471001 -1.533332 1.533332 2.256313 4 47 10471001 1.533332 -1.533332 2.256313 5 47 10471001 1.533332 1.533332 2.256313 6 47 10471001 -3.114577 -3.114577 4.456313 7 47 10471001 -3.114577 0.000000 4.456313 8 47 10471001 -3.114577 3.114577 4.456313 9 47 10471001 0.000000 -3.114577 4.456313 10 47 10471001 0.000000 0.000000 4.456313 11 47 10471001 0.000000 3.114577 4.456313 12 47 10471001 3.114577 -3.114577 4.456313 13 47 10471001 3.114577 0.000000 4.456313 14 47 10471001 3.114577 3.114577 4.456313 15 47 10471001 -4.640999 -4.640999 6.622152 16 47 10471001 -1.533332 -4.640999 6.622152 17 47 10471001 1.533332 -4.640999 6.622152 18 47 10471001 4.640999 -4.640999 6.622152 19 47 10471001 -4.640999 -1.533332 6.622152 20 47 10471001 -1.533332 -1.533332 6.622152 21 47 10471001 1.533332 -1.533332 6.622152 22 47 10471001 4.640999 -1.533332 6.622152 23 47 10471001 -4.640999 1.533332 6.622152 24 47 10471001 -1.533332 1.533332 6.622152 25 47 10471001 1.533332 1.533332 6.622152 26 47 10471001 4.640999 1.533332 6.622152 27 47 10471001 -4.640999 4.640999 6.622152 28 47 10471001 -1.533332 4.640999 6.622152 29 47 10471001 1.533332 4.640999 6.622152 30 47 10471001 4.640999 4.640999 6.622152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.129403 0.000000 3 Ag 3.129403 3.066664 0.000000 4 Ag 3.129403 3.066664 4.336918 0.000000 5 Ag 3.129403 4.336918 3.066664 3.066664 0.000000 6 Ag 6.265773 3.136984 5.379906 5.379906 6.931530 7 Ag 5.436848 3.113108 3.113108 5.366019 5.366019 8 Ag 6.265773 5.379906 3.136984 6.931530 5.379906 9 Ag 5.436848 3.113108 5.366019 3.113108 5.366019 10 Ag 4.456313 3.089047 3.089047 3.089047 3.089047 11 Ag 5.436848 5.366019 3.113108 5.366019 3.113108 12 Ag 6.265773 5.379906 6.931530 3.136984 5.379906 13 Ag 5.436848 5.366019 5.366019 3.113108 3.113108 14 Ag 6.265773 6.931530 5.379906 5.379906 3.136984 15 Ag 9.323660 6.194815 8.175604 8.175604 9.762442 16 Ag 8.230606 5.358931 7.561938 6.174348 8.160106 17 Ag 8.230606 6.174348 8.160106 5.358931 7.561938 18 Ag 9.323660 8.175604 9.762442 6.194815 8.175604 19 Ag 8.230606 5.358931 6.174348 7.561938 8.160106 20 Ag 6.968150 4.365839 5.335258 5.335258 6.153812 21 Ag 6.968150 5.335258 6.153812 4.365839 5.335258 22 Ag 8.230606 7.561938 8.160106 5.358931 6.174348 23 Ag 8.230606 6.174348 5.358931 8.160106 7.561938 24 Ag 6.968150 5.335258 4.365839 6.153812 5.335258 25 Ag 6.968150 6.153812 5.335258 5.335258 4.365839 26 Ag 8.230606 8.160106 7.561938 6.174348 5.358931 27 Ag 9.323660 8.175604 6.194815 9.762442 8.175604 28 Ag 8.230606 7.561938 5.358931 8.160106 6.174348 29 Ag 8.230606 8.160106 6.174348 7.561938 5.358931 30 Ag 9.323660 9.762442 8.175604 8.175604 6.194815 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.114577 0.000000 8 Ag 6.229154 3.114577 0.000000 9 Ag 3.114577 4.404677 6.964406 0.000000 10 Ag 4.404677 3.114577 4.404677 3.114577 0.000000 11 Ag 6.964406 4.404677 3.114577 6.229154 3.114577 12 Ag 6.229154 6.964406 8.809354 3.114577 4.404677 13 Ag 6.964406 6.229154 6.964406 4.404677 3.114577 14 Ag 8.809354 6.964406 6.229154 6.964406 4.404677 15 Ag 3.057905 5.344127 8.195717 5.344127 6.911483 16 Ag 3.085637 5.360043 8.206104 3.061361 5.346105 17 Ag 5.350129 6.916125 9.297466 3.061361 5.346105 18 Ag 8.195717 9.294013 11.179837 5.344127 6.911483 19 Ag 3.085637 3.061361 5.350129 5.360043 5.346105 20 Ag 3.113122 3.089061 5.366027 3.089061 3.064812 21 Ag 5.366027 5.352104 6.920764 3.089061 3.064812 22 Ag 8.206104 8.197007 9.297466 5.360043 5.346105 23 Ag 5.350129 3.061361 3.085637 6.916125 5.346105 24 Ag 5.366027 3.089061 3.113122 5.352104 3.064812 25 Ag 6.920764 5.352104 5.366027 5.352104 3.064812 26 Ag 9.297466 8.197007 8.206104 6.916125 5.346105 27 Ag 8.195717 5.344127 3.057905 9.294013 6.911483 28 Ag 8.206104 5.360043 3.085637 8.197007 5.346105 29 Ag 9.297466 6.916125 5.350129 8.197007 5.346105 30 Ag 11.179837 9.294013 8.195717 9.294013 6.911483 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.964406 0.000000 13 Ag 4.404677 3.114577 0.000000 14 Ag 3.114577 6.229154 3.114577 0.000000 15 Ag 9.294013 8.195717 9.294013 11.179837 0.000000 16 Ag 8.197007 5.350129 6.916125 9.297466 3.107667 17 Ag 8.197007 3.085637 5.360043 8.206104 6.174331 18 Ag 9.294013 3.057905 5.344127 8.195717 9.281997 19 Ag 6.916125 8.206104 8.197007 9.297466 3.107667 20 Ag 5.352104 5.366027 5.352104 6.920764 4.394904 21 Ag 5.352104 3.113122 3.089061 5.366027 6.912304 22 Ag 6.916125 3.085637 3.061361 5.350129 9.788415 23 Ag 5.360043 9.297466 8.197007 8.206104 6.174331 24 Ag 3.089061 6.920764 5.352104 5.366027 6.912304 25 Ag 3.089061 5.366027 3.089061 3.113122 8.731822 26 Ag 5.360043 5.350129 3.061361 3.085637 11.147997 27 Ag 5.344127 11.179837 9.294013 8.195717 9.281997 28 Ag 3.061361 9.297466 6.916125 5.350129 9.788415 29 Ag 3.061361 8.206104 5.360043 3.085637 11.147997 30 Ag 5.344127 8.195717 5.344127 3.057905 13.126727 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066664 0.000000 18 Ag 6.174331 3.107667 0.000000 19 Ag 4.394904 6.912304 9.788415 0.000000 20 Ag 3.107667 4.366007 6.912304 3.107667 0.000000 21 Ag 4.366007 3.107667 4.394904 6.174331 3.066664 22 Ag 6.912304 4.394904 3.107667 9.281997 6.174331 23 Ag 6.912304 8.731822 11.147997 3.066664 4.366007 24 Ag 6.174331 6.893967 8.731822 4.366007 3.066664 25 Ag 6.893967 6.174331 6.912304 6.893967 4.336918 26 Ag 8.731822 6.912304 6.174331 9.775475 6.893967 27 Ag 9.788415 11.147997 13.126727 6.174331 6.912304 28 Ag 9.281997 9.775475 11.147997 6.912304 6.174331 29 Ag 9.775475 9.281997 9.788415 8.731822 6.893967 30 Ag 11.147997 9.788415 9.281997 11.147997 8.731822 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107667 0.000000 23 Ag 6.893967 9.775475 0.000000 24 Ag 4.336918 6.893967 3.107667 0.000000 25 Ag 3.066664 4.366007 6.174331 3.066664 0.000000 26 Ag 4.366007 3.066664 9.281997 6.174331 3.107667 27 Ag 8.731822 11.147997 3.107667 4.394904 6.912304 28 Ag 6.893967 8.731822 4.394904 3.107667 4.366007 29 Ag 6.174331 6.912304 6.912304 4.366007 3.107667 30 Ag 6.912304 6.174331 9.788415 6.912304 4.394904 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788415 0.000000 28 Ag 6.912304 3.107667 0.000000 29 Ag 4.394904 6.174331 3.066664 0.000000 30 Ag 3.107667 9.281997 6.174331 3.107667 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.169550 2 47 10471001 1.533332 1.533332 2.913237 3 47 10471001 -1.533332 1.533332 2.913237 4 47 10471001 1.533332 -1.533332 2.913237 5 47 10471001 -1.533332 -1.533332 2.913237 6 47 10471001 3.114577 3.114577 0.713237 7 47 10471001 0.000000 3.114577 0.713237 8 47 10471001 -3.114577 3.114577 0.713237 9 47 10471001 3.114577 0.000000 0.713237 10 47 10471001 0.000000 0.000000 0.713237 11 47 10471001 -3.114577 0.000000 0.713237 12 47 10471001 3.114577 -3.114577 0.713237 13 47 10471001 0.000000 -3.114577 0.713237 14 47 10471001 -3.114577 -3.114577 0.713237 15 47 10471001 4.640999 4.640999 -1.452602 16 47 10471001 4.640999 1.533332 -1.452602 17 47 10471001 4.640999 -1.533332 -1.452602 18 47 10471001 4.640999 -4.640999 -1.452602 19 47 10471001 1.533332 4.640999 -1.452602 20 47 10471001 1.533332 1.533332 -1.452602 21 47 10471001 1.533332 -1.533332 -1.452602 22 47 10471001 1.533332 -4.640999 -1.452602 23 47 10471001 -1.533332 4.640999 -1.452602 24 47 10471001 -1.533332 1.533332 -1.452602 25 47 10471001 -1.533332 -1.533332 -1.452602 26 47 10471001 -1.533332 -4.640999 -1.452602 27 47 10471001 -4.640999 4.640999 -1.452602 28 47 10471001 -4.640999 1.533332 -1.452602 29 47 10471001 -4.640999 -1.533332 -1.452602 30 47 10471001 -4.640999 -4.640999 -1.452602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132146 0.0132146 0.0091358 Leave Link 202 at Wed Jul 30 12:30:40 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15863.1021918828 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 12:30:51 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95358. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 12:32:14 2008, MaxMem= 1009254400 cpu: 142.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 12:32:25 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29610.6396832270 Leave Link 401 at Wed Jul 30 12:33:27 2008, MaxMem= 1009254400 cpu: 101.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28365312301 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28365312301 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.67D-04 MaxDP=3.81D-02 OVMax= 1.35D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -4347.28367567900 Delta-E= -0.000022555996 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28367567900 IErMin= 2 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 4.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.102D+01 Coeff: -0.177D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.15D-02 DE=-2.26D-05 OVMax= 7.92D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 9.17D-01 E= -4347.28367708594 Delta-E= -0.000001406937 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28367708594 IErMin= 3 ErrMin= 3.97D-05 ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.363D+00 0.651D+00 Coeff: -0.133D-01 0.363D+00 0.651D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=9.51D-04 DE=-1.41D-06 OVMax= 4.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 9.05D-01 1.01D+00 E= -4347.28367755030 Delta-E= -0.000000464355 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28367755030 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.840D-04-0.996D-01 0.200D+00 0.900D+00 Coeff: 0.840D-04-0.996D-01 0.200D+00 0.900D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=1.69D-03 DE=-4.64D-07 OVMax= 4.22D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 8.93D-01 1.17D+00 8.79D-01 E= -4347.28367777073 Delta-E= -0.000000220432 Rises=F Damp=F DIIS: error= 9.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28367777073 IErMin= 5 ErrMin= 9.40D-06 ErrMax= 9.40D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.104D+00-0.574D-01 0.356D+00 0.803D+00 Coeff: 0.236D-02-0.104D+00-0.574D-01 0.356D+00 0.803D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.81D-04 DE=-2.20D-07 OVMax= 2.31D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 9.39D-07 CP: 1.00D+00 8.88D-01 1.19D+00 1.06D+00 1.34D+00 E= -4347.28367786186 Delta-E= -0.000000091128 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28367786186 IErMin= 6 ErrMin= 5.03D-06 ErrMax= 5.03D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.793D-01-0.318D-01-0.353D+00-0.470D+00 0.178D+01 Coeff: -0.101D-02 0.793D-01-0.318D-01-0.353D+00-0.470D+00 0.178D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.46D-04 DE=-9.11D-08 OVMax= 3.72D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 8.36D-07 CP: 1.00D+00 8.90D-01 1.17D+00 1.15D+00 2.06D+00 CP: 1.97D+00 E= -4347.28367793582 Delta-E= -0.000000073964 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28367793582 IErMin= 7 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 7.56D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-03 0.367D-01 0.166D-01-0.123D+00-0.318D+00 0.238D+00 Coeff-Com: 0.115D+01 Coeff: -0.678D-03 0.367D-01 0.166D-01-0.123D+00-0.318D+00 0.238D+00 Coeff: 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.09D-04 DE=-7.40D-08 OVMax= 2.23D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 8.90D-01 1.16D+00 1.18D+00 2.35D+00 CP: 2.60D+00 1.67D+00 E= -4347.28367795344 Delta-E= -0.000000017615 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28367795344 IErMin= 8 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 7.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.349D-01 0.788D-02 0.163D+00 0.190D+00-0.687D+00 Coeff-Com: -0.729D-01 0.143D+01 Coeff: 0.451D-03-0.349D-01 0.788D-02 0.163D+00 0.190D+00-0.687D+00 Coeff: -0.729D-01 0.143D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=9.00D-05 DE=-1.76D-08 OVMax= 1.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 8.91D-01 1.16D+00 1.21D+00 2.51D+00 CP: 2.97D+00 2.35D+00 1.86D+00 E= -4347.28367795444 Delta-E= -0.000000001000 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28367795444 IErMin= 9 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.111D-01-0.564D-02 0.436D-01 0.885D-01-0.116D+00 Coeff-Com: -0.215D+00 0.950D-02 0.121D+01 Coeff: 0.185D-03-0.111D-01-0.564D-02 0.436D-01 0.885D-01-0.116D+00 Coeff: -0.215D+00 0.950D-02 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=6.27D-05 DE=-1.00D-09 OVMax= 7.31D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 8.91D-01 1.16D+00 1.23D+00 2.57D+00 CP: 3.00D+00 2.63D+00 2.39D+00 1.91D+00 E= -4347.28367793769 Delta-E= 0.000000016749 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28367795444 IErMin=10 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 6.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.119D-01-0.364D-02-0.557D-01-0.657D-01 0.242D+00 Coeff-Com: 0.299D-01-0.524D+00-0.539D-01 0.142D+01 Coeff: -0.150D-03 0.119D-01-0.364D-02-0.557D-01-0.657D-01 0.242D+00 Coeff: 0.299D-01-0.524D+00-0.539D-01 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=5.27D-05 DE= 1.67D-08 OVMax= 5.34D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 8.92D-01 1.16D+00 1.24D+00 2.60D+00 CP: 3.00D+00 2.79D+00 2.84D+00 2.81D+00 1.93D+00 E= -4347.28367793188 Delta-E= 0.000000005810 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28367795444 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 8.01D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.342D-02 0.107D-02-0.123D-01-0.278D-01 0.397D-01 Coeff-Com: 0.570D-01-0.223D-02-0.375D+00 0.110D+00 0.121D+01 Coeff: -0.560D-04 0.342D-02 0.107D-02-0.123D-01-0.278D-01 0.397D-01 Coeff: 0.570D-01-0.223D-02-0.375D+00 0.110D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.07D-05 DE= 5.81D-09 OVMax= 2.39D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.46D-08 CP: 1.00D+00 8.92D-01 1.15D+00 1.24D+00 2.61D+00 CP: 3.00D+00 2.84D+00 3.00D+00 3.00D+00 2.48D+00 CP: 1.78D+00 E= -4347.28367791892 Delta-E= 0.000000012955 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28367795444 IErMin=12 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 8.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-04-0.257D-02 0.198D-02 0.145D-01 0.786D-02-0.675D-01 Coeff-Com: 0.262D-01 0.180D+00-0.183D+00-0.484D+00 0.650D+00 0.856D+00 Coeff: 0.237D-04-0.257D-02 0.198D-02 0.145D-01 0.786D-02-0.675D-01 Coeff: 0.262D-01 0.180D+00-0.183D+00-0.484D+00 0.650D+00 0.856D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=1.14D-05 DE= 1.30D-08 OVMax= 1.42D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 8.92D-01 1.15D+00 1.25D+00 2.61D+00 CP: 3.00D+00 2.88D+00 3.00D+00 3.00D+00 2.79D+00 CP: 2.57D+00 1.76D+00 E= -4347.28367792021 Delta-E= -0.000000001284 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28367795444 IErMin=13 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 4.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-04-0.184D-02-0.231D-03 0.790D-02 0.126D-01-0.290D-01 Coeff-Com: -0.189D-01 0.365D-01 0.112D+00-0.134D+00-0.326D+00 0.110D+00 Coeff-Com: 0.123D+01 Coeff: 0.265D-04-0.184D-02-0.231D-03 0.790D-02 0.126D-01-0.290D-01 Coeff: -0.189D-01 0.365D-01 0.112D+00-0.134D+00-0.326D+00 0.110D+00 Coeff: 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.27D-08 MaxDP=4.95D-06 DE=-1.28D-09 OVMax= 8.39D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 8.92D-01 1.15D+00 1.25D+00 2.61D+00 CP: 3.00D+00 2.90D+00 3.00D+00 3.00D+00 2.96D+00 CP: 3.00D+00 2.29D+00 1.39D+00 E= -4347.28367791898 Delta-E= 0.000000001222 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.28367795444 IErMin=14 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 8.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.104D-02-0.460D-03-0.526D-02-0.537D-02 0.262D-01 Coeff-Com: -0.725D-02-0.558D-01 0.404D-01 0.154D+00-0.168D+00-0.221D+00 Coeff-Com: -0.871D-01 0.133D+01 Coeff: -0.105D-04 0.104D-02-0.460D-03-0.526D-02-0.537D-02 0.262D-01 Coeff: -0.725D-02-0.558D-01 0.404D-01 0.154D+00-0.168D+00-0.221D+00 Coeff: -0.871D-01 0.133D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.49D-06 DE= 1.22D-09 OVMax= 2.99D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 9.91D-09 CP: 1.00D+00 8.92D-01 1.15D+00 1.25D+00 2.61D+00 CP: 3.00D+00 2.90D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.45D+00 1.55D+00 1.86D+00 E= -4347.28367791817 Delta-E= 0.000000000811 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 9 EnMin= -4347.28367795444 IErMin=15 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.50D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-05 0.519D-03-0.754D-05-0.230D-02-0.331D-02 0.983D-02 Coeff-Com: 0.214D-02-0.147D-01-0.124D-01 0.425D-01 0.361D-01-0.366D-01 Coeff-Com: -0.241D+00 0.151D+00 0.107D+01 Coeff: -0.686D-05 0.519D-03-0.754D-05-0.230D-02-0.331D-02 0.983D-02 Coeff: 0.214D-02-0.147D-01-0.124D-01 0.425D-01 0.361D-01-0.366D-01 Coeff: -0.241D+00 0.151D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=1.91D-07 DE= 8.11D-10 OVMax= 8.92D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28367792 A.U. after 15 cycles Convg = 0.6333D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635002259592D+03 PE=-4.115481462591D+04 EE= 1.930942649652D+04 Leave Link 502 at Wed Jul 30 13:49:05 2008, MaxMem= 1009254400 cpu: 8999.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95358. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 13:51:13 2008, MaxMem= 1009254400 cpu: 232.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 13:51:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 14:11:50 2008, MaxMem= 1009254400 cpu: 2414.9 (Enter /share/apps//g03/l716.exe) Dipole = 5.68434189D-14 1.27897692D-12-4.05348786D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.001525473 2 47 -0.002764428 -0.006806963 -0.000733551 3 47 -0.002764428 0.006806963 -0.000733551 4 47 0.002764428 -0.006806963 -0.000733551 5 47 0.002764428 0.006806963 -0.000733551 6 47 0.000221531 0.000049590 -0.002252462 7 47 -0.000860313 0.000000000 0.000959038 8 47 0.000221531 -0.000049590 -0.002252462 9 47 0.000000000 -0.001650066 0.000715508 10 47 0.000000000 0.000000000 0.005504762 11 47 0.000000000 0.001650066 0.000715508 12 47 -0.000221531 0.000049590 -0.002252462 13 47 0.000860313 0.000000000 0.000959038 14 47 -0.000221531 -0.000049590 -0.002252462 15 47 0.001860205 -0.000566538 -0.000626783 16 47 0.003514372 -0.003213649 -0.001209192 17 47 -0.003514372 -0.003213649 -0.001209192 18 47 -0.001860205 -0.000566538 -0.000626783 19 47 0.002109776 0.000980507 -0.000171648 20 47 0.004970074 0.000507380 0.002398806 21 47 -0.004970074 0.000507380 0.002398806 22 47 -0.002109776 0.000980507 -0.000171648 23 47 0.002109776 -0.000980507 -0.000171648 24 47 0.004970074 -0.000507380 0.002398806 25 47 -0.004970074 -0.000507380 0.002398806 26 47 -0.002109776 -0.000980507 -0.000171648 27 47 0.001860205 0.000566538 -0.000626783 28 47 0.003514372 0.003213649 -0.001209192 29 47 -0.003514372 0.003213649 -0.001209192 30 47 -0.001860205 0.000566538 -0.000626783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806963 RMS 0.002446900 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.001525( 61) 2 Ag -0.002764( 2) -0.006807( 32) -0.000734( 62) 3 Ag -0.002764( 3) 0.006807( 33) -0.000734( 63) 4 Ag 0.002764( 4) -0.006807( 34) -0.000734( 64) 5 Ag 0.002764( 5) 0.006807( 35) -0.000734( 65) 6 Ag 0.000222( 6) 0.000050( 36) -0.002252( 66) 7 Ag -0.000860( 7) 0.000000( 37) 0.000959( 67) 8 Ag 0.000222( 8) -0.000050( 38) -0.002252( 68) 9 Ag 0.000000( 9) -0.001650( 39) 0.000716( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005505( 70) 11 Ag 0.000000( 11) 0.001650( 41) 0.000716( 71) 12 Ag -0.000222( 12) 0.000050( 42) -0.002252( 72) 13 Ag 0.000860( 13) 0.000000( 43) 0.000959( 73) 14 Ag -0.000222( 14) -0.000050( 44) -0.002252( 74) 15 Ag 0.001860( 15) -0.000567( 45) -0.000627( 75) 16 Ag 0.003514( 16) -0.003214( 46) -0.001209( 76) 17 Ag -0.003514( 17) -0.003214( 47) -0.001209( 77) 18 Ag -0.001860( 18) -0.000567( 48) -0.000627( 78) 19 Ag 0.002110( 19) 0.000981( 49) -0.000172( 79) 20 Ag 0.004970( 20) 0.000507( 50) 0.002399( 80) 21 Ag -0.004970( 21) 0.000507( 51) 0.002399( 81) 22 Ag -0.002110( 22) 0.000981( 52) -0.000172( 82) 23 Ag 0.002110( 23) -0.000981( 53) -0.000172( 83) 24 Ag 0.004970( 24) -0.000507( 54) 0.002399( 84) 25 Ag -0.004970( 25) -0.000507( 55) 0.002399( 85) 26 Ag -0.002110( 26) -0.000981( 56) -0.000172( 86) 27 Ag 0.001860( 27) 0.000567( 57) -0.000627( 87) 28 Ag 0.003514( 28) 0.003214( 58) -0.001209( 88) 29 Ag -0.003514( 29) 0.003214( 59) -0.001209( 89) 30 Ag -0.001860( 30) 0.000567( 60) -0.000627( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006806963 RMS 0.002446900 Leave Link 716 at Wed Jul 30 14:12:02 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 45 44 46 47 49 48 Trust test=-4.55D+00 RLast= 8.57D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.12076 x 0.92952 0.70296 b -0.36285 -0.29305 0.95934 y -2.17942 -1.52280 0.19274 3.90085 d -0.78058 -0.42855 -0.08044 1.04203 0.59099 c 1.10281 0.71689 0.24409 -2.16319 -0.56043 c c 1.39169 Eigenvalues --- 0.00852 0.05621 0.24277 0.65298 1.29202 Eigenvalues --- 7.41409 RFO step: Lambda=-2.00483313D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89758 -0.00160 0.00000 0.00000 0.00000 2.89758 x 4.26381 -0.00293 0.00000 -0.03403 -0.03403 4.22979 b 5.88570 0.00394 0.00000 0.00281 0.00281 5.88851 y 8.42121 -0.00016 0.00000 -0.02693 -0.02693 8.39428 d 8.77022 -0.00076 0.00000 -0.00069 -0.00069 8.76953 c 12.51405 0.00156 0.00000 -0.02467 -0.02467 12.48938 Item Value Threshold Converged? Maximum Force 0.003936 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.034025 0.001800 NO RMS Displacement 0.020412 0.001200 NO Predicted change in Energy=-1.165105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 14:12:20 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533334 -1.533334 2.238308 3 3 Ag 0 -1.533334 1.533334 2.238308 4 4 Ag 0 1.533334 -1.533334 2.238308 5 5 Ag 0 1.533334 1.533334 2.238308 6 6 Ag 0 -3.116066 -3.116066 4.442063 7 7 Ag 0 -3.116066 0.000000 4.442063 8 8 Ag 0 -3.116066 3.116066 4.442063 9 9 Ag 0 0.000000 -3.116066 4.442063 10 10 Ag 0 0.000000 0.000000 4.442063 11 11 Ag 0 0.000000 3.116066 4.442063 12 12 Ag 0 3.116066 -3.116066 4.442063 13 13 Ag 0 3.116066 0.000000 4.442063 14 14 Ag 0 3.116066 3.116066 4.442063 15 15 Ag 0 -4.640633 -4.640633 6.609097 16 16 Ag 0 -1.533334 -4.640633 6.609097 17 17 Ag 0 1.533334 -4.640633 6.609097 18 18 Ag 0 4.640633 -4.640633 6.609097 19 19 Ag 0 -4.640633 -1.533334 6.609097 20 20 Ag 0 -1.533334 -1.533334 6.609097 21 21 Ag 0 1.533334 -1.533334 6.609097 22 22 Ag 0 4.640633 -1.533334 6.609097 23 23 Ag 0 -4.640633 1.533334 6.609097 24 24 Ag 0 -1.533334 1.533334 6.609097 25 25 Ag 0 1.533334 1.533334 6.609097 26 26 Ag 0 4.640633 1.533334 6.609097 27 27 Ag 0 -4.640633 4.640633 6.609097 28 28 Ag 0 -1.533334 4.640633 6.609097 29 29 Ag 0 1.533334 4.640633 6.609097 30 30 Ag 0 4.640633 4.640633 6.609097 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533334 -1.533334 2.238308 3 47 10471001 -1.533334 1.533334 2.238308 4 47 10471001 1.533334 -1.533334 2.238308 5 47 10471001 1.533334 1.533334 2.238308 6 47 10471001 -3.116066 -3.116066 4.442063 7 47 10471001 -3.116066 0.000000 4.442063 8 47 10471001 -3.116066 3.116066 4.442063 9 47 10471001 0.000000 -3.116066 4.442063 10 47 10471001 0.000000 0.000000 4.442063 11 47 10471001 0.000000 3.116066 4.442063 12 47 10471001 3.116066 -3.116066 4.442063 13 47 10471001 3.116066 0.000000 4.442063 14 47 10471001 3.116066 3.116066 4.442063 15 47 10471001 -4.640633 -4.640633 6.609097 16 47 10471001 -1.533334 -4.640633 6.609097 17 47 10471001 1.533334 -4.640633 6.609097 18 47 10471001 4.640633 -4.640633 6.609097 19 47 10471001 -4.640633 -1.533334 6.609097 20 47 10471001 -1.533334 -1.533334 6.609097 21 47 10471001 1.533334 -1.533334 6.609097 22 47 10471001 4.640633 -1.533334 6.609097 23 47 10471001 -4.640633 1.533334 6.609097 24 47 10471001 -1.533334 1.533334 6.609097 25 47 10471001 1.533334 1.533334 6.609097 26 47 10471001 4.640633 1.533334 6.609097 27 47 10471001 -4.640633 4.640633 6.609097 28 47 10471001 -1.533334 4.640633 6.609097 29 47 10471001 1.533334 4.640633 6.609097 30 47 10471001 4.640633 4.640633 6.609097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.116448 0.000000 3 Ag 3.116448 3.066668 0.000000 4 Ag 3.116448 3.066668 4.336924 0.000000 5 Ag 3.116448 4.336924 3.066668 3.066668 0.000000 6 Ag 6.257128 3.141117 5.383167 5.383167 6.934722 7 Ag 5.426028 3.116519 3.116519 5.368851 5.368851 8 Ag 6.257128 5.383167 3.141117 6.934722 5.383167 9 Ag 5.426028 3.116519 5.368851 3.116519 5.368851 10 Ag 4.442063 3.091725 3.091725 3.091725 3.091725 11 Ag 5.426028 5.368851 3.116519 5.368851 3.116519 12 Ag 6.257128 5.383167 6.934722 3.141117 5.383167 13 Ag 5.426028 5.368851 5.368851 3.116519 3.116519 14 Ag 6.257128 6.934722 5.383167 5.383167 3.141117 15 Ag 9.314028 6.197936 8.177835 8.177835 9.764197 16 Ag 8.219900 5.362752 7.564501 6.177666 8.162483 17 Ag 8.219900 6.177666 8.162483 5.362752 7.564501 18 Ag 9.314028 8.177835 9.764197 6.197936 8.177835 19 Ag 8.219900 5.362752 6.177666 7.564501 8.162483 20 Ag 6.955745 4.370789 5.339312 5.339312 6.157329 21 Ag 6.955745 5.339312 6.157329 4.370789 5.339312 22 Ag 8.219900 7.564501 8.162483 5.362752 6.177666 23 Ag 8.219900 6.177666 5.362752 8.162483 7.564501 24 Ag 6.955745 5.339312 4.370789 6.157329 5.339312 25 Ag 6.955745 6.157329 5.339312 5.339312 4.370789 26 Ag 8.219900 8.162483 7.564501 6.177666 5.362752 27 Ag 9.314028 8.177835 6.197936 9.764197 8.177835 28 Ag 8.219900 7.564501 5.362752 8.162483 6.177666 29 Ag 8.219900 8.162483 6.177666 7.564501 5.362752 30 Ag 9.314028 9.764197 8.177835 8.177835 6.197936 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116066 0.000000 8 Ag 6.232131 3.116066 0.000000 9 Ag 3.116066 4.406782 6.967734 0.000000 10 Ag 4.406782 3.116066 4.406782 3.116066 0.000000 11 Ag 6.967734 4.406782 3.116066 6.232131 3.116066 12 Ag 6.232131 6.967734 8.813564 3.116066 4.406782 13 Ag 6.967734 6.232131 6.967734 4.406782 3.116066 14 Ag 8.813564 6.967734 6.232131 6.967734 4.406782 15 Ag 3.056902 5.343765 8.196751 5.343765 6.911367 16 Ag 3.086322 5.360649 8.207768 3.061284 5.346272 17 Ag 5.351379 6.917256 9.299426 3.061284 5.346272 18 Ag 8.196751 9.295047 11.181627 5.343765 6.911367 19 Ag 3.086322 3.061284 5.351379 5.360649 5.346272 20 Ag 3.115464 3.090662 5.368239 3.090662 3.065659 21 Ag 5.368239 5.353883 6.923140 3.090662 3.065659 22 Ag 8.207768 8.198386 9.299426 5.360649 5.346272 23 Ag 5.351379 3.061284 3.086322 6.917256 5.346272 24 Ag 5.368239 3.090662 3.115464 5.353883 3.065659 25 Ag 6.923140 5.353883 5.368239 5.353883 3.065659 26 Ag 9.299426 8.198386 8.207768 6.917256 5.346272 27 Ag 8.196751 5.343765 3.056902 9.295047 6.911367 28 Ag 8.207768 5.360649 3.086322 8.198386 5.346272 29 Ag 9.299426 6.917256 5.351379 8.198386 5.346272 30 Ag 11.181627 9.295047 8.196751 9.295047 6.911367 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.967734 0.000000 13 Ag 4.406782 3.116066 0.000000 14 Ag 3.116066 6.232131 3.116066 0.000000 15 Ag 9.295047 8.196751 9.295047 11.181627 0.000000 16 Ag 8.198386 5.351379 6.917256 9.299426 3.107299 17 Ag 8.198386 3.086322 5.360649 8.207768 6.173967 18 Ag 9.295047 3.056902 5.343765 8.196751 9.281266 19 Ag 6.917256 8.207768 8.198386 9.299426 3.107299 20 Ag 5.353883 5.368239 5.353883 6.923140 4.394385 21 Ag 5.353883 3.115464 3.090662 5.368239 6.911815 22 Ag 6.917256 3.086322 3.061284 5.351379 9.787605 23 Ag 5.360649 9.299426 8.198386 8.207768 6.173967 24 Ag 3.090662 6.923140 5.353883 5.368239 6.911815 25 Ag 3.090662 5.368239 3.090662 3.115464 8.731308 26 Ag 5.360649 5.351379 3.061284 3.086322 11.147187 27 Ag 5.343765 11.181627 9.295047 8.196751 9.281266 28 Ag 3.061284 9.299426 6.917256 5.351379 9.787605 29 Ag 3.061284 8.207768 5.360649 3.086322 11.147187 30 Ag 5.343765 8.196751 5.343765 3.056902 13.125693 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066668 0.000000 18 Ag 6.173967 3.107299 0.000000 19 Ag 4.394385 6.911815 9.787605 0.000000 20 Ag 3.107299 4.365749 6.911815 3.107299 0.000000 21 Ag 4.365749 3.107299 4.394385 6.173967 3.066668 22 Ag 6.911815 4.394385 3.107299 9.281266 6.173967 23 Ag 6.911815 8.731308 11.147187 3.066668 4.365749 24 Ag 6.173967 6.893644 8.731308 4.365749 3.066668 25 Ag 6.893644 6.173967 6.911815 6.893644 4.336924 26 Ag 8.731308 6.911815 6.173967 9.774782 6.893644 27 Ag 9.787605 11.147187 13.125693 6.173967 6.911815 28 Ag 9.281266 9.774782 11.147187 6.911815 6.173967 29 Ag 9.774782 9.281266 9.787605 8.731308 6.893644 30 Ag 11.147187 9.787605 9.281266 11.147187 8.731308 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107299 0.000000 23 Ag 6.893644 9.774782 0.000000 24 Ag 4.336924 6.893644 3.107299 0.000000 25 Ag 3.066668 4.365749 6.173967 3.066668 0.000000 26 Ag 4.365749 3.066668 9.281266 6.173967 3.107299 27 Ag 8.731308 11.147187 3.107299 4.394385 6.911815 28 Ag 6.893644 8.731308 4.394385 3.107299 4.365749 29 Ag 6.173967 6.911815 6.911815 4.365749 3.107299 30 Ag 6.911815 6.173967 9.787605 6.911815 4.394385 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.787605 0.000000 28 Ag 6.911815 3.107299 0.000000 29 Ag 4.394385 6.173967 3.066668 0.000000 30 Ag 3.107299 9.281266 6.173967 3.107299 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.155912 2 47 10471001 1.533334 1.533334 2.917604 3 47 10471001 -1.533334 1.533334 2.917604 4 47 10471001 1.533334 -1.533334 2.917604 5 47 10471001 -1.533334 -1.533334 2.917604 6 47 10471001 3.116066 3.116066 0.713849 7 47 10471001 0.000000 3.116066 0.713849 8 47 10471001 -3.116066 3.116066 0.713849 9 47 10471001 3.116066 0.000000 0.713849 10 47 10471001 0.000000 0.000000 0.713849 11 47 10471001 -3.116066 0.000000 0.713849 12 47 10471001 3.116066 -3.116066 0.713849 13 47 10471001 0.000000 -3.116066 0.713849 14 47 10471001 -3.116066 -3.116066 0.713849 15 47 10471001 4.640633 4.640633 -1.453185 16 47 10471001 4.640633 1.533334 -1.453185 17 47 10471001 4.640633 -1.533334 -1.453185 18 47 10471001 4.640633 -4.640633 -1.453185 19 47 10471001 1.533334 4.640633 -1.453185 20 47 10471001 1.533334 1.533334 -1.453185 21 47 10471001 1.533334 -1.533334 -1.453185 22 47 10471001 1.533334 -4.640633 -1.453185 23 47 10471001 -1.533334 4.640633 -1.453185 24 47 10471001 -1.533334 1.533334 -1.453185 25 47 10471001 -1.533334 -1.533334 -1.453185 26 47 10471001 -1.533334 -4.640633 -1.453185 27 47 10471001 -4.640633 4.640633 -1.453185 28 47 10471001 -4.640633 1.533334 -1.453185 29 47 10471001 -4.640633 -1.533334 -1.453185 30 47 10471001 -4.640633 -4.640633 -1.453185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132136 0.0132136 0.0091348 Leave Link 202 at Wed Jul 30 14:12:32 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15861.2243944334 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 14:12:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 14:14:11 2008, MaxMem= 1009254400 cpu: 149.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 14:14:24 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?F) (?F) (?K) (?K) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29613.4045360754 Leave Link 401 at Wed Jul 30 14:15:28 2008, MaxMem= 1009254400 cpu: 104.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28372681398 DIIS: error= 7.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28372681398 IErMin= 1 ErrMin= 7.66D-04 ErrMax= 7.66D-04 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=3.00D-02 OVMax= 9.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 9.99D-01 E= -4347.28373792494 Delta-E= -0.000011110962 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28373792494 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.101D+01 Coeff: -0.130D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=9.10D-03 DE=-1.11D-05 OVMax= 5.70D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.99D-01 9.18D-01 E= -4347.28373850858 Delta-E= -0.000000583637 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28373850858 IErMin= 3 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.404D+00 0.608D+00 Coeff: -0.125D-01 0.404D+00 0.608D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=5.90D-04 DE=-5.84D-07 OVMax= 2.66D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 9.99D-01 9.07D-01 1.01D+00 E= -4347.28373879700 Delta-E= -0.000000288423 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28373879700 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-03-0.665D-01 0.171D+00 0.896D+00 Coeff: -0.621D-03-0.665D-01 0.171D+00 0.896D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=1.19D-03 DE=-2.88D-07 OVMax= 2.62D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 9.99D-01 8.97D-01 1.14D+00 8.99D-01 E= -4347.28373889915 Delta-E= -0.000000102147 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28373889915 IErMin= 5 ErrMin= 6.18D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.103D+00-0.647D-01 0.347D+00 0.819D+00 Coeff: 0.203D-02-0.103D+00-0.647D-01 0.347D+00 0.819D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=3.49D-04 DE=-1.02D-07 OVMax= 1.62D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 9.99D-01 8.91D-01 1.18D+00 1.06D+00 1.33D+00 E= -4347.28373893233 Delta-E= -0.000000033182 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28373893233 IErMin= 6 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-03 0.620D-01-0.149D-01-0.293D+00-0.439D+00 0.169D+01 Coeff: -0.662D-03 0.620D-01-0.149D-01-0.293D+00-0.439D+00 0.169D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.27D-04 DE=-3.32D-08 OVMax= 2.24D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 9.99D-01 8.93D-01 1.15D+00 1.11D+00 1.95D+00 CP: 1.89D+00 E= -4347.28373895137 Delta-E= -0.000000019045 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28373895137 IErMin= 7 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.455D-01 0.200D-01-0.158D+00-0.378D+00 0.361D+00 Coeff-Com: 0.111D+01 Coeff: -0.716D-03 0.455D-01 0.200D-01-0.158D+00-0.378D+00 0.361D+00 Coeff: 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=8.42D-05 DE=-1.90D-08 OVMax= 1.49D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 9.99D-01 8.94D-01 1.15D+00 1.12D+00 2.24D+00 CP: 2.48D+00 1.74D+00 E= -4347.28373896098 Delta-E= -0.000000009608 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28373896098 IErMin= 8 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.274D-01 0.105D-02 0.129D+00 0.175D+00-0.585D+00 Coeff-Com: -0.109D+00 0.142D+01 Coeff: 0.315D-03-0.274D-01 0.105D-02 0.129D+00 0.175D+00-0.585D+00 Coeff: -0.109D+00 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.94D-05 DE=-9.61D-09 OVMax= 9.60D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 9.99D-01 8.94D-01 1.15D+00 1.14D+00 2.36D+00 CP: 2.77D+00 2.44D+00 1.80D+00 E= -4347.28373896423 Delta-E= -0.000000003249 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28373896423 IErMin= 9 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.196D-01-0.579D-02 0.813D-01 0.150D+00-0.288D+00 Coeff-Com: -0.274D+00 0.473D+00 0.883D+00 Coeff: 0.262D-03-0.196D-01-0.579D-02 0.813D-01 0.150D+00-0.288D+00 Coeff: -0.274D+00 0.473D+00 0.883D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.37D-05 DE=-3.25D-09 OVMax= 3.89D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 6.97D-08 CP: 9.99D-01 8.94D-01 1.15D+00 1.14D+00 2.40D+00 CP: 2.86D+00 2.68D+00 2.18D+00 1.48D+00 E= -4347.28373897723 Delta-E= -0.000000012995 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28373897723 IErMin=10 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04 0.476D-02-0.285D-02-0.268D-01-0.238D-01 0.149D+00 Coeff-Com: -0.166D-01-0.505D+00 0.289D+00 0.113D+01 Coeff: -0.420D-04 0.476D-02-0.285D-02-0.268D-01-0.238D-01 0.149D+00 Coeff: -0.166D-01-0.505D+00 0.289D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.20D-05 DE=-1.30D-08 OVMax= 3.06D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 4.53D-08 CP: 9.99D-01 8.94D-01 1.14D+00 1.15D+00 2.43D+00 CP: 2.91D+00 2.87D+00 2.52D+00 2.33D+00 1.54D+00 E= -4347.28373897603 Delta-E= 0.000000001197 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4347.28373897723 IErMin=11 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.867D-02 0.109D-02-0.375D-01-0.629D-01 0.150D+00 Coeff-Com: 0.927D-01-0.294D+00-0.274D+00 0.232D+00 0.118D+01 Coeff: -0.110D-03 0.867D-02 0.109D-02-0.375D-01-0.629D-01 0.150D+00 Coeff: 0.927D-01-0.294D+00-0.274D+00 0.232D+00 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.99D-05 DE= 1.20D-09 OVMax= 2.13D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 9.99D-01 8.95D-01 1.14D+00 1.16D+00 2.44D+00 CP: 2.95D+00 2.97D+00 2.71D+00 2.87D+00 2.21D+00 CP: 1.74D+00 E= -4347.28373898103 Delta-E= -0.000000005002 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28373898103 IErMin=12 ErrMin= 7.03D-08 ErrMax= 7.03D-08 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 5.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.299D-02 0.869D-03 0.166D-01 0.154D-01-0.785D-01 Coeff-Com: -0.947D-03 0.238D+00-0.977D-01-0.507D+00-0.584D-01 0.147D+01 Coeff: 0.293D-04-0.299D-02 0.869D-03 0.166D-01 0.154D-01-0.785D-01 Coeff: -0.947D-03 0.238D+00-0.977D-01-0.507D+00-0.584D-01 0.147D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=1.28D-05 DE=-5.00D-09 OVMax= 1.44D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 9.99D-01 8.95D-01 1.14D+00 1.16D+00 2.44D+00 CP: 2.97D+00 3.00D+00 2.83D+00 3.00D+00 2.63D+00 CP: 2.61D+00 2.02D+00 E= -4347.28373898653 Delta-E= -0.000000005497 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28373898653 IErMin=13 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.160D-02-0.471D-03 0.687D-02 0.118D-01-0.254D-01 Coeff-Com: -0.178D-01 0.339D-01 0.750D-01-0.655D-02-0.243D+00-0.176D+00 Coeff-Com: 0.134D+01 Coeff: 0.206D-04-0.160D-02-0.471D-03 0.687D-02 0.118D-01-0.254D-01 Coeff: -0.178D-01 0.339D-01 0.750D-01-0.655D-02-0.243D+00-0.176D+00 Coeff: 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=3.15D-06 DE=-5.50D-09 OVMax= 5.85D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 8.03D-09 CP: 9.99D-01 8.95D-01 1.14D+00 1.16D+00 2.44D+00 CP: 2.97D+00 3.00D+00 2.88D+00 3.00D+00 2.76D+00 CP: 2.95D+00 2.65D+00 1.60D+00 E= -4347.28373898460 Delta-E= 0.000000001932 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.28373898653 IErMin=14 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 9.44D-14 BMatP= 3.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-05 0.728D-03-0.248D-03-0.400D-02-0.442D-02 0.218D-01 Coeff-Com: -0.256D-02-0.643D-01 0.334D-01 0.145D+00-0.120D-01-0.444D+00 Coeff-Com: 0.200D+00 0.113D+01 Coeff: -0.636D-05 0.728D-03-0.248D-03-0.400D-02-0.442D-02 0.218D-01 Coeff: -0.256D-02-0.643D-01 0.334D-01 0.145D+00-0.120D-01-0.444D+00 Coeff: 0.200D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.18D-06 DE= 1.93D-09 OVMax= 2.32D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.80D-09 CP: 9.99D-01 8.95D-01 1.14D+00 1.16D+00 2.44D+00 CP: 2.98D+00 3.00D+00 2.90D+00 3.00D+00 2.81D+00 CP: 3.00D+00 2.91D+00 1.81D+00 1.43D+00 E= -4347.28373902334 Delta-E= -0.000000038741 Rises=F Damp=F DIIS: error= 9.84D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28373902334 IErMin=15 ErrMin= 9.84D-09 ErrMax= 9.84D-09 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 9.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-05 0.635D-03 0.103D-03-0.279D-02-0.475D-02 0.127D-01 Coeff-Com: 0.419D-02-0.229D-01-0.131D-01 0.361D-01 0.601D-01-0.421D-01 Coeff-Com: -0.294D+00 0.180D+00 0.109D+01 Coeff: -0.751D-05 0.635D-03 0.103D-03-0.279D-02-0.475D-02 0.127D-01 Coeff: 0.419D-02-0.229D-01-0.131D-01 0.361D-01 0.601D-01-0.421D-01 Coeff: -0.294D+00 0.180D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=1.89D-07 DE=-3.87D-08 OVMax= 7.32D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28373902 A.U. after 15 cycles Convg = 0.5265D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635002154211D+03 PE=-4.115106423903D+04 EE= 1.930755395136D+04 Leave Link 502 at Wed Jul 30 15:30:25 2008, MaxMem= 1009254400 cpu: 8913.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95310. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 15:32:41 2008, MaxMem= 1009254400 cpu: 235.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 15:32:51 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 15:53:18 2008, MaxMem= 1009254400 cpu: 2419.4 (Enter /share/apps//g03/l716.exe) Dipole =-4.00746103D-12-2.18847163D-12-4.02025587D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000840939 2 47 -0.002856595 -0.006910269 -0.000395959 3 47 -0.002856595 0.006910269 -0.000395959 4 47 0.002856595 -0.006910269 -0.000395959 5 47 0.002856595 0.006910269 -0.000395959 6 47 0.000297502 0.000149614 -0.002268320 7 47 -0.000756963 0.000000000 0.000911962 8 47 0.000297502 -0.000149614 -0.002268320 9 47 0.000000000 -0.001544208 0.000673524 10 47 0.000000000 0.000000000 0.005447250 11 47 0.000000000 0.001544208 0.000673524 12 47 -0.000297502 0.000149614 -0.002268320 13 47 0.000756963 0.000000000 0.000911962 14 47 -0.000297502 -0.000149614 -0.002268320 15 47 0.001842151 -0.000594158 -0.000612313 16 47 0.003521047 -0.003223382 -0.001207482 17 47 -0.003521047 -0.003223382 -0.001207482 18 47 -0.001842151 -0.000594158 -0.000612313 19 47 0.002112151 0.000991312 -0.000182213 20 47 0.004964325 0.000521990 0.002301497 21 47 -0.004964325 0.000521990 0.002301497 22 47 -0.002112151 0.000991312 -0.000182213 23 47 0.002112151 -0.000991312 -0.000182213 24 47 0.004964325 -0.000521990 0.002301497 25 47 -0.004964325 -0.000521990 0.002301497 26 47 -0.002112151 -0.000991312 -0.000182213 27 47 0.001842151 0.000594158 -0.000612313 28 47 0.003521047 0.003223382 -0.001207482 29 47 -0.003521047 0.003223382 -0.001207482 30 47 -0.001842151 0.000594158 -0.000612313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006910269 RMS 0.002450394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000841( 61) 2 Ag -0.002857( 2) -0.006910( 32) -0.000396( 62) 3 Ag -0.002857( 3) 0.006910( 33) -0.000396( 63) 4 Ag 0.002857( 4) -0.006910( 34) -0.000396( 64) 5 Ag 0.002857( 5) 0.006910( 35) -0.000396( 65) 6 Ag 0.000298( 6) 0.000150( 36) -0.002268( 66) 7 Ag -0.000757( 7) 0.000000( 37) 0.000912( 67) 8 Ag 0.000298( 8) -0.000150( 38) -0.002268( 68) 9 Ag 0.000000( 9) -0.001544( 39) 0.000674( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005447( 70) 11 Ag 0.000000( 11) 0.001544( 41) 0.000674( 71) 12 Ag -0.000298( 12) 0.000150( 42) -0.002268( 72) 13 Ag 0.000757( 13) 0.000000( 43) 0.000912( 73) 14 Ag -0.000298( 14) -0.000150( 44) -0.002268( 74) 15 Ag 0.001842( 15) -0.000594( 45) -0.000612( 75) 16 Ag 0.003521( 16) -0.003223( 46) -0.001207( 76) 17 Ag -0.003521( 17) -0.003223( 47) -0.001207( 77) 18 Ag -0.001842( 18) -0.000594( 48) -0.000612( 78) 19 Ag 0.002112( 19) 0.000991( 49) -0.000182( 79) 20 Ag 0.004964( 20) 0.000522( 50) 0.002301( 80) 21 Ag -0.004964( 21) 0.000522( 51) 0.002301( 81) 22 Ag -0.002112( 22) 0.000991( 52) -0.000182( 82) 23 Ag 0.002112( 23) -0.000991( 53) -0.000182( 83) 24 Ag 0.004964( 24) -0.000522( 54) 0.002301( 84) 25 Ag -0.004964( 25) -0.000522( 55) 0.002301( 85) 26 Ag -0.002112( 26) -0.000991( 56) -0.000182( 86) 27 Ag 0.001842( 27) 0.000594( 57) -0.000612( 87) 28 Ag 0.003521( 28) 0.003223( 58) -0.001207( 88) 29 Ag -0.003521( 29) 0.003223( 59) -0.001207( 89) 30 Ag -0.001842( 30) 0.000594( 60) -0.000612( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006910269 RMS 0.002450394 Leave Link 716 at Wed Jul 30 15:53:30 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 45 44 46 47 49 50 48 Trust test=-1.12D+00 RLast= 3.61D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.11752 x 0.92331 0.69725 b -0.35606 -0.26776 0.95126 y -2.17196 -1.52124 0.16678 3.90200 d -0.78788 -0.43750 -0.05372 1.04332 0.58698 c 1.12045 0.74050 0.18357 -2.17028 -0.54338 c c 1.34035 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89758 -0.00093 0.00000 -0.01648 -0.01648 2.88111 x 4.22979 -0.00158 0.00000 -0.02814 -0.02814 4.20165 b 5.88851 0.00281 0.00000 0.05000 0.05000 5.93851 y 8.39428 -0.00046 0.00000 -0.00809 -0.00809 8.38620 d 8.76953 -0.00055 0.00000 -0.00972 -0.00972 8.75981 c 12.48938 0.00120 0.00000 0.02129 0.02129 12.51067 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.026383 0.001200 NO Predicted change in Energy=-2.091858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 15:53:53 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.524615 -1.524615 2.223415 3 3 Ag 0 -1.524615 1.524615 2.223415 4 4 Ag 0 1.524615 -1.524615 2.223415 5 5 Ag 0 1.524615 1.524615 2.223415 6 6 Ag 0 -3.142524 -3.142524 4.437784 7 7 Ag 0 -3.142524 0.000000 4.437784 8 8 Ag 0 -3.142524 3.142524 4.437784 9 9 Ag 0 0.000000 -3.142524 4.437784 10 10 Ag 0 0.000000 0.000000 4.437784 11 11 Ag 0 0.000000 3.142524 4.437784 12 12 Ag 0 3.142524 -3.142524 4.437784 13 13 Ag 0 3.142524 0.000000 4.437784 14 14 Ag 0 3.142524 3.142524 4.437784 15 15 Ag 0 -4.635489 -4.635489 6.620361 16 16 Ag 0 -1.524615 -4.635489 6.620361 17 17 Ag 0 1.524615 -4.635489 6.620361 18 18 Ag 0 4.635489 -4.635489 6.620361 19 19 Ag 0 -4.635489 -1.524615 6.620361 20 20 Ag 0 -1.524615 -1.524615 6.620361 21 21 Ag 0 1.524615 -1.524615 6.620361 22 22 Ag 0 4.635489 -1.524615 6.620361 23 23 Ag 0 -4.635489 1.524615 6.620361 24 24 Ag 0 -1.524615 1.524615 6.620361 25 25 Ag 0 1.524615 1.524615 6.620361 26 26 Ag 0 4.635489 1.524615 6.620361 27 27 Ag 0 -4.635489 4.635489 6.620361 28 28 Ag 0 -1.524615 4.635489 6.620361 29 29 Ag 0 1.524615 4.635489 6.620361 30 30 Ag 0 4.635489 4.635489 6.620361 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.524615 -1.524615 2.223415 3 47 10471001 -1.524615 1.524615 2.223415 4 47 10471001 1.524615 -1.524615 2.223415 5 47 10471001 1.524615 1.524615 2.223415 6 47 10471001 -3.142524 -3.142524 4.437784 7 47 10471001 -3.142524 0.000000 4.437784 8 47 10471001 -3.142524 3.142524 4.437784 9 47 10471001 0.000000 -3.142524 4.437784 10 47 10471001 0.000000 0.000000 4.437784 11 47 10471001 0.000000 3.142524 4.437784 12 47 10471001 3.142524 -3.142524 4.437784 13 47 10471001 3.142524 0.000000 4.437784 14 47 10471001 3.142524 3.142524 4.437784 15 47 10471001 -4.635489 -4.635489 6.620361 16 47 10471001 -1.524615 -4.635489 6.620361 17 47 10471001 1.524615 -4.635489 6.620361 18 47 10471001 4.635489 -4.635489 6.620361 19 47 10471001 -4.635489 -1.524615 6.620361 20 47 10471001 -1.524615 -1.524615 6.620361 21 47 10471001 1.524615 -1.524615 6.620361 22 47 10471001 4.635489 -1.524615 6.620361 23 47 10471001 -4.635489 1.524615 6.620361 24 47 10471001 -1.524615 1.524615 6.620361 25 47 10471001 1.524615 1.524615 6.620361 26 47 10471001 4.635489 1.524615 6.620361 27 47 10471001 -4.635489 4.635489 6.620361 28 47 10471001 -1.524615 4.635489 6.620361 29 47 10471001 1.524615 4.635489 6.620361 30 47 10471001 4.635489 4.635489 6.620361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.097172 0.000000 3 Ag 3.097172 3.049230 0.000000 4 Ag 3.097172 3.049230 4.312263 0.000000 5 Ag 3.097172 4.312263 3.049230 3.049230 0.000000 6 Ag 6.280513 3.184131 5.413248 5.413248 6.961883 7 Ag 5.437774 3.137756 3.137756 5.386100 5.386100 8 Ag 6.280513 5.413248 3.184131 6.961883 5.413248 9 Ag 5.437774 3.137756 5.386100 3.137756 5.386100 10 Ag 4.437784 3.090685 3.090685 3.090685 3.090685 11 Ag 5.437774 5.386100 3.137756 5.386100 3.137756 12 Ag 6.280513 5.413248 6.961883 3.184131 5.413248 13 Ag 5.437774 5.386100 5.386100 3.137756 3.137756 14 Ag 6.280513 6.961883 5.413248 5.413248 3.184131 15 Ag 9.316904 6.219985 8.182760 8.182760 9.758428 16 Ag 8.224439 5.386156 7.568357 6.189385 8.159524 17 Ag 8.224439 6.189385 8.159524 5.386156 7.568357 18 Ag 9.316904 8.182760 9.758428 6.219985 8.182760 19 Ag 8.224439 5.386156 6.189385 7.568357 8.159524 20 Ag 6.962621 4.396946 5.350789 5.350789 6.158632 21 Ag 6.962621 5.350789 6.158632 4.396946 5.350789 22 Ag 8.224439 7.568357 8.159524 5.386156 6.189385 23 Ag 8.224439 6.189385 5.386156 8.159524 7.568357 24 Ag 6.962621 5.350789 4.396946 6.158632 5.350789 25 Ag 6.962621 6.158632 5.350789 5.350789 4.396946 26 Ag 8.224439 8.159524 7.568357 6.189385 5.386156 27 Ag 9.316904 8.182760 6.219985 9.758428 8.182760 28 Ag 8.224439 7.568357 5.386156 8.159524 6.189385 29 Ag 8.224439 8.159524 6.189385 7.568357 5.386156 30 Ag 9.316904 9.758428 8.182760 8.182760 6.219985 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.142524 0.000000 8 Ag 6.285049 3.142524 0.000000 9 Ag 3.142524 4.444201 7.026898 0.000000 10 Ag 4.444201 3.142524 4.444201 3.142524 0.000000 11 Ag 7.026898 4.444201 3.142524 6.285049 3.142524 12 Ag 6.285049 7.026898 8.888401 3.142524 4.444201 13 Ag 7.026898 6.285049 7.026898 4.444201 3.142524 14 Ag 8.888401 7.026898 6.285049 7.026898 4.444201 15 Ag 3.036698 5.336699 8.215235 5.336699 6.909354 16 Ag 3.100035 5.372991 8.238858 3.052383 5.345639 17 Ag 5.364213 6.930628 9.329702 3.052383 5.345639 18 Ag 8.215235 9.313909 11.214216 5.336699 6.909354 19 Ag 3.100035 3.052383 5.364213 5.372991 5.345639 20 Ag 3.162105 3.115402 5.400321 3.115402 3.067988 21 Ag 5.400321 5.373108 6.951836 3.115402 3.067988 22 Ag 8.238858 8.221046 9.329702 5.372991 5.345639 23 Ag 5.364213 3.052383 3.100035 6.930628 5.345639 24 Ag 5.400321 3.115402 3.162105 5.373108 3.067988 25 Ag 6.951836 5.373108 5.400321 5.373108 3.067988 26 Ag 9.329702 8.221046 8.238858 6.930628 5.345639 27 Ag 8.215235 5.336699 3.036698 9.313909 6.909354 28 Ag 8.238858 5.372991 3.100035 8.221046 5.345639 29 Ag 9.329702 6.930628 5.364213 8.221046 5.345639 30 Ag 11.214216 9.313909 8.215235 9.313909 6.909354 11 12 13 14 15 11 Ag 0.000000 12 Ag 7.026898 0.000000 13 Ag 4.444201 3.142524 0.000000 14 Ag 3.142524 6.285049 3.142524 0.000000 15 Ag 9.313909 8.215235 9.313909 11.214216 0.000000 16 Ag 8.221046 5.364213 6.930628 9.329702 3.110874 17 Ag 8.221046 3.100035 5.372991 8.238858 6.160105 18 Ag 9.313909 3.036698 5.336699 8.215235 9.270979 19 Ag 6.930628 8.238858 8.221046 9.329702 3.110874 20 Ag 5.373108 5.400321 5.373108 6.951836 4.399440 21 Ag 5.373108 3.162105 3.115402 5.400321 6.901045 22 Ag 6.930628 3.100035 3.052383 5.364213 9.778987 23 Ag 5.372991 9.329702 8.221046 8.238858 6.160105 24 Ag 3.115402 6.951836 5.373108 5.400321 6.901045 25 Ag 3.115402 5.400321 3.115402 3.162105 8.711703 26 Ag 5.372991 5.364213 3.052383 3.100035 11.130945 27 Ag 5.336699 11.214216 9.313909 8.215235 9.270979 28 Ag 3.052383 9.329702 6.930628 5.364213 9.778987 29 Ag 3.052383 8.238858 5.372991 3.100035 11.130945 30 Ag 5.336699 8.215235 5.336699 3.036698 13.111144 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.049230 0.000000 18 Ag 6.160105 3.110874 0.000000 19 Ag 4.399440 6.901045 9.778987 0.000000 20 Ag 3.110874 4.356070 6.901045 3.110874 0.000000 21 Ag 4.356070 3.110874 4.399440 6.160105 3.049230 22 Ag 6.901045 4.399440 3.110874 9.270979 6.160105 23 Ag 6.901045 8.711703 11.130945 3.049230 4.356070 24 Ag 6.160105 6.873478 8.711703 4.356070 3.049230 25 Ag 6.873478 6.160105 6.901045 6.873478 4.312263 26 Ag 8.711703 6.901045 6.160105 9.759552 6.873478 27 Ag 9.778987 11.130945 13.111144 6.160105 6.901045 28 Ag 9.270979 9.759552 11.130945 6.901045 6.160105 29 Ag 9.759552 9.270979 9.778987 8.711703 6.873478 30 Ag 11.130945 9.778987 9.270979 11.130945 8.711703 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.110874 0.000000 23 Ag 6.873478 9.759552 0.000000 24 Ag 4.312263 6.873478 3.110874 0.000000 25 Ag 3.049230 4.356070 6.160105 3.049230 0.000000 26 Ag 4.356070 3.049230 9.270979 6.160105 3.110874 27 Ag 8.711703 11.130945 3.110874 4.399440 6.901045 28 Ag 6.873478 8.711703 4.399440 3.110874 4.356070 29 Ag 6.160105 6.901045 6.901045 4.356070 3.110874 30 Ag 6.901045 6.160105 9.778987 6.901045 4.399440 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.778987 0.000000 28 Ag 6.901045 3.110874 0.000000 29 Ag 4.399440 6.160105 3.049230 0.000000 30 Ag 3.110874 9.270979 6.160105 3.110874 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.158650 2 47 10471001 1.524615 1.524615 2.935235 3 47 10471001 -1.524615 1.524615 2.935235 4 47 10471001 1.524615 -1.524615 2.935235 5 47 10471001 -1.524615 -1.524615 2.935235 6 47 10471001 3.142524 3.142524 0.720866 7 47 10471001 0.000000 3.142524 0.720866 8 47 10471001 -3.142524 3.142524 0.720866 9 47 10471001 3.142524 0.000000 0.720866 10 47 10471001 0.000000 0.000000 0.720866 11 47 10471001 -3.142524 0.000000 0.720866 12 47 10471001 3.142524 -3.142524 0.720866 13 47 10471001 0.000000 -3.142524 0.720866 14 47 10471001 -3.142524 -3.142524 0.720866 15 47 10471001 4.635489 4.635489 -1.461712 16 47 10471001 4.635489 1.524615 -1.461712 17 47 10471001 4.635489 -1.524615 -1.461712 18 47 10471001 4.635489 -4.635489 -1.461712 19 47 10471001 1.524615 4.635489 -1.461712 20 47 10471001 1.524615 1.524615 -1.461712 21 47 10471001 1.524615 -1.524615 -1.461712 22 47 10471001 1.524615 -4.635489 -1.461712 23 47 10471001 -1.524615 4.635489 -1.461712 24 47 10471001 -1.524615 1.524615 -1.461712 25 47 10471001 -1.524615 -1.524615 -1.461712 26 47 10471001 -1.524615 -4.635489 -1.461712 27 47 10471001 -4.635489 4.635489 -1.461712 28 47 10471001 -4.635489 1.524615 -1.461712 29 47 10471001 -4.635489 -1.524615 -1.461712 30 47 10471001 -4.635489 -4.635489 -1.461712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131687 0.0131687 0.0091245 Leave Link 202 at Wed Jul 30 15:54:05 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15829.6154983342 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 15:54:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27211 LenP2D= 95258. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 15:55:41 2008, MaxMem= 1009254400 cpu: 148.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 15:55:52 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?J) (?F) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?J) (?I) (?F) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?J) (?J) (?F) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (?I) (?I) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29659.9521850948 Leave Link 401 at Wed Jul 30 15:56:54 2008, MaxMem= 1009254400 cpu: 101.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28267756516 DIIS: error= 4.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28267756516 IErMin= 1 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.139 Goal= None Shift= 0.000 GapD= 0.139 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.02D-03 MaxDP=3.02D-01 OVMax= 4.53D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.85D-04 CP: 9.91D-01 E= -4347.28330765784 Delta-E= -0.000630092680 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28330765784 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.67D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.803D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.802D-02 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.53D-02 DE=-6.30D-04 OVMax= 3.56D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.91D-01 9.65D-01 E= -4347.28333850032 Delta-E= -0.000030842482 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28333850032 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.114D-01 0.429D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.429D+00 0.583D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.33D-03 DE=-3.08D-05 OVMax= 1.80D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 9.91D-01 9.63D-01 9.67D-01 E= -4347.28335802475 Delta-E= -0.000019524436 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28335802475 IErMin= 4 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03-0.644D-01 0.150D+00 0.915D+00 Coeff: -0.524D-03-0.644D-01 0.150D+00 0.915D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.51D-03 DE=-1.95D-05 OVMax= 1.88D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 9.91D-01 9.56D-01 1.07D+00 9.67D-01 E= -4347.28336344924 Delta-E= -0.000005424485 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28336344924 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.109D+00-0.891D-01 0.294D+00 0.902D+00 Coeff: 0.200D-02-0.109D+00-0.891D-01 0.294D+00 0.902D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.59D-03 DE=-5.42D-06 OVMax= 1.29D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.89D-06 CP: 9.91D-01 9.52D-01 1.10D+00 1.15D+00 1.45D+00 E= -4347.28336554109 Delta-E= -0.000002091849 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28336554109 IErMin= 6 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.457D-01-0.117D-01-0.233D+00-0.280D+00 0.148D+01 Coeff: -0.404D-03 0.457D-01-0.117D-01-0.233D+00-0.280D+00 0.148D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=6.19D-04 DE=-2.09D-06 OVMax= 1.27D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 9.91D-01 9.51D-01 1.08D+00 1.22D+00 2.01D+00 CP: 1.64D+00 E= -4347.28336654403 Delta-E= -0.000001002940 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28336654403 IErMin= 7 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-03 0.456D-01 0.244D-01-0.154D+00-0.355D+00 0.425D+00 Coeff-Com: 0.102D+01 Coeff: -0.640D-03 0.456D-01 0.244D-01-0.154D+00-0.355D+00 0.425D+00 Coeff: 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=4.90D-04 DE=-1.00D-06 OVMax= 7.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 9.91D-01 9.50D-01 1.07D+00 1.26D+00 2.32D+00 CP: 2.10D+00 1.46D+00 E= -4347.28336685148 Delta-E= -0.000000307457 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28336685148 IErMin= 8 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.175D-01 0.108D-03 0.809D-01 0.113D+00-0.409D+00 Coeff-Com: -0.137D+00 0.137D+01 Coeff: 0.172D-03-0.175D-01 0.108D-03 0.809D-01 0.113D+00-0.409D+00 Coeff: -0.137D+00 0.137D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.12D-04 DE=-3.07D-07 OVMax= 5.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 9.91D-01 9.49D-01 1.07D+00 1.28D+00 2.42D+00 CP: 2.31D+00 1.94D+00 1.65D+00 E= -4347.28336695936 Delta-E= -0.000000107877 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28336695936 IErMin= 9 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.219D-01-0.757D-02 0.829D-01 0.163D+00-0.336D+00 Coeff-Com: -0.390D+00 0.728D+00 0.781D+00 Coeff: 0.263D-03-0.219D-01-0.757D-02 0.829D-01 0.163D+00-0.336D+00 Coeff: -0.390D+00 0.728D+00 0.781D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.49D-04 DE=-1.08D-07 OVMax= 2.70D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 9.91D-01 9.48D-01 1.07D+00 1.30D+00 2.49D+00 CP: 2.39D+00 2.13D+00 2.18D+00 1.27D+00 E= -4347.28336699071 Delta-E= -0.000000031348 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28336699071 IErMin=10 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-04 0.788D-02 0.743D-03-0.385D-01-0.477D-01 0.189D+00 Coeff-Com: 0.604D-01-0.597D+00-0.734D-01 0.150D+01 Coeff: -0.723D-04 0.788D-02 0.743D-03-0.385D-01-0.477D-01 0.189D+00 Coeff: 0.604D-01-0.597D+00-0.734D-01 0.150D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.77D-04 DE=-3.13D-08 OVMax= 2.69D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 9.91D-01 9.48D-01 1.07D+00 1.31D+00 2.54D+00 CP: 2.45D+00 2.26D+00 2.59D+00 1.95D+00 1.84D+00 E= -4347.28336700760 Delta-E= -0.000000016887 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28336700760 IErMin=11 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.875D-02 0.358D-02-0.333D-01-0.637D-01 0.135D+00 Coeff-Com: 0.128D+00-0.236D+00-0.331D+00-0.181D-01 0.141D+01 Coeff: -0.102D-03 0.875D-02 0.358D-02-0.333D-01-0.637D-01 0.135D+00 Coeff: 0.128D+00-0.236D+00-0.331D+00-0.181D-01 0.141D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=1.18D-04 DE=-1.69D-08 OVMax= 1.80D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 9.91D-01 9.48D-01 1.07D+00 1.31D+00 2.57D+00 CP: 2.49D+00 2.30D+00 2.88D+00 2.36D+00 2.61D+00 CP: 1.89D+00 E= -4347.28336700695 Delta-E= 0.000000000651 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.28336700760 IErMin=12 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04-0.288D-02-0.154D-03 0.139D-01 0.188D-01-0.708D-01 Coeff-Com: -0.221D-01 0.211D+00 0.353D-01-0.511D+00-0.108D+00 0.144D+01 Coeff: 0.276D-04-0.288D-02-0.154D-03 0.139D-01 0.188D-01-0.708D-01 Coeff: -0.221D-01 0.211D+00 0.353D-01-0.511D+00-0.108D+00 0.144D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=6.22D-05 DE= 6.51D-10 OVMax= 1.06D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 7.52D-08 CP: 9.91D-01 9.48D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.52D+00 2.33D+00 3.00D+00 2.58D+00 3.00D+00 CP: 2.61D+00 1.86D+00 E= -4347.28336699171 Delta-E= 0.000000015239 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.28336700760 IErMin=13 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 6.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-04-0.164D-02-0.656D-03 0.600D-02 0.123D-01-0.253D-01 Coeff-Com: -0.233D-01 0.389D-01 0.695D-01 0.358D-01-0.337D+00 0.119D-01 Coeff-Com: 0.121D+01 Coeff: 0.199D-04-0.164D-02-0.656D-03 0.600D-02 0.123D-01-0.253D-01 Coeff: -0.233D-01 0.389D-01 0.695D-01 0.358D-01-0.337D+00 0.119D-01 Coeff: 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.78D-05 DE= 1.52D-08 OVMax= 3.01D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 7.94D-08 CP: 9.91D-01 9.48D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.52D+00 2.34D+00 3.00D+00 2.64D+00 3.00D+00 CP: 2.83D+00 2.29D+00 1.87D+00 E= -4347.28336697917 Delta-E= 0.000000012540 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.28336700760 IErMin=14 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-05 0.894D-03 0.184D-03-0.403D-02-0.650D-02 0.208D-01 Coeff-Com: 0.632D-02-0.536D-01-0.166D-01 0.120D+00 0.443D-01-0.319D+00 Coeff-Com: -0.719D-01 0.128D+01 Coeff: -0.881D-05 0.894D-03 0.184D-03-0.403D-02-0.650D-02 0.208D-01 Coeff: 0.632D-02-0.536D-01-0.166D-01 0.120D+00 0.443D-01-0.319D+00 Coeff: -0.719D-01 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=8.49D-06 DE= 1.25D-08 OVMax= 1.15D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 9.91D-01 9.47D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.53D+00 2.34D+00 3.00D+00 2.66D+00 3.00D+00 CP: 2.88D+00 2.48D+00 2.33D+00 1.35D+00 E= -4347.28336698122 Delta-E= -0.000000002055 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.28336700760 IErMin=15 ErrMin= 4.54D-08 ErrMax= 4.54D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-05 0.215D-03 0.915D-04-0.743D-03-0.154D-02 0.289D-02 Coeff-Com: 0.374D-02-0.472D-02-0.792D-02-0.846D-02 0.375D-01 0.163D-01 Coeff-Com: -0.151D+00-0.133D+00 0.125D+01 Coeff: -0.281D-05 0.215D-03 0.915D-04-0.743D-03-0.154D-02 0.289D-02 Coeff: 0.374D-02-0.472D-02-0.792D-02-0.846D-02 0.375D-01 0.163D-01 Coeff: -0.151D+00-0.133D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.29D-06 DE=-2.06D-09 OVMax= 3.67D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 7.69D-09 CP: 9.91D-01 9.47D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.53D+00 2.34D+00 3.00D+00 2.66D+00 3.00D+00 CP: 2.89D+00 2.53D+00 2.46D+00 1.48D+00 1.63D+00 E= -4347.28336698583 Delta-E= -0.000000004609 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.28336700760 IErMin=16 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 8.75D-14 BMatP= 3.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-05-0.155D-03-0.235D-04 0.716D-03 0.115D-02-0.393D-02 Coeff-Com: -0.695D-03 0.105D-01 0.172D-02-0.243D-01-0.654D-02 0.712D-01 Coeff-Com: -0.119D-02-0.297D+00 0.174D+00 0.107D+01 Coeff: 0.143D-05-0.155D-03-0.235D-04 0.716D-03 0.115D-02-0.393D-02 Coeff: -0.695D-03 0.105D-01 0.172D-02-0.243D-01-0.654D-02 0.712D-01 Coeff: -0.119D-02-0.297D+00 0.174D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.33D-06 DE=-4.61D-09 OVMax= 1.34D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 3.43D-09 CP: 9.91D-01 9.47D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.53D+00 2.34D+00 3.00D+00 2.66D+00 3.00D+00 CP: 2.89D+00 2.55D+00 2.49D+00 1.52D+00 1.97D+00 CP: 1.56D+00 E= -4347.28336696709 Delta-E= 0.000000018739 Rises=F Damp=F DIIS: error= 8.00D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=11 EnMin= -4347.28336700760 IErMin=17 ErrMin= 8.00D-09 ErrMax= 8.00D-09 EMaxC= 1.00D-01 BMatC= 2.02D-14 BMatP= 8.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-06-0.479D-04-0.226D-04 0.167D-03 0.351D-03-0.683D-03 Coeff-Com: -0.924D-03 0.133D-02 0.125D-02 0.240D-02-0.107D-01 0.936D-04 Coeff-Com: 0.385D-01 0.696D-02-0.268D+00 0.845D-01 0.114D+01 Coeff: 0.605D-06-0.479D-04-0.226D-04 0.167D-03 0.351D-03-0.683D-03 Coeff: -0.924D-03 0.133D-02 0.125D-02 0.240D-02-0.107D-01 0.936D-04 Coeff: 0.385D-01 0.696D-02-0.268D+00 0.845D-01 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=8.64D-07 DE= 1.87D-08 OVMax= 8.31D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 2.19D-09 CP: 9.91D-01 9.48D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.53D+00 2.34D+00 3.00D+00 2.66D+00 3.00D+00 CP: 2.89D+00 2.56D+00 2.51D+00 1.54D+00 2.08D+00 CP: 1.87D+00 1.44D+00 E= -4347.28336692833 Delta-E= 0.000000038759 Rises=F Damp=F DIIS: error= 5.45D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=11 EnMin= -4347.28336700760 IErMin=18 ErrMin= 5.45D-09 ErrMax= 5.45D-09 EMaxC= 1.00D-01 BMatC= 4.76D-15 BMatP= 2.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.88D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.08D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.15D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.667D-05-0.519D-05 0.126D-03-0.192D-03-0.490D-03 0.194D-03 Coeff-Com: 0.289D-02-0.193D-02-0.769D-02 0.916D-02 0.361D-01-0.730D-01 Coeff-Com: -0.159D+00 0.190D+00 0.100D+01 Coeff: -0.667D-05-0.519D-05 0.126D-03-0.192D-03-0.490D-03 0.194D-03 Coeff: 0.289D-02-0.193D-02-0.769D-02 0.916D-02 0.361D-01-0.730D-01 Coeff: -0.159D+00 0.190D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=2.14D-07 DE= 3.88D-08 OVMax= 2.95D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 2.35D-09 CP: 9.91D-01 9.48D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.53D+00 2.34D+00 3.00D+00 2.66D+00 3.00D+00 CP: 2.89D+00 2.56D+00 2.52D+00 1.55D+00 2.13D+00 CP: 2.04D+00 1.87D+00 8.35D-01 E= -4347.28336703459 Delta-E= -0.000000106262 Rises=F Damp=F DIIS: error= 3.24D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28336703459 IErMin=16 ErrMin= 3.24D-09 ErrMax= 3.24D-09 EMaxC= 1.00D-01 BMatC= 1.26D-15 BMatP= 4.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.737D-05-0.900D-05 0.886D-04 0.195D-04-0.887D-04-0.843D-03 Coeff-Com: 0.157D-02 0.105D-02-0.767D-02-0.517D-02 0.733D-01-0.409D-01 Coeff-Com: -0.314D+00 0.698D-01 0.122D+01 Coeff: 0.737D-05-0.900D-05 0.886D-04 0.195D-04-0.887D-04-0.843D-03 Coeff: 0.157D-02 0.105D-02-0.767D-02-0.517D-02 0.733D-01-0.409D-01 Coeff: -0.314D+00 0.698D-01 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=1.42D-07 DE=-1.06D-07 OVMax= 1.99D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28336703 A.U. after 19 cycles Convg = 0.1725D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635013961090D+03 PE=-4.108800541326D+04 EE= 1.927609258680D+04 Leave Link 502 at Wed Jul 30 17:32:00 2008, MaxMem= 1009254400 cpu: 11326.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27211 LenP2D= 95258. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 17:34:11 2008, MaxMem= 1009254400 cpu: 240.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 17:34:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 17:54:47 2008, MaxMem= 1009254400 cpu: 2416.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.13686838D-12-1.05160325D-12-3.66122863D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.000106125 2 47 -0.003844458 -0.007659722 0.000799024 3 47 -0.003844458 0.007659722 0.000799024 4 47 0.003844458 -0.007659722 0.000799024 5 47 0.003844458 0.007659722 0.000799024 6 47 0.001493335 0.001327541 -0.002078205 7 47 0.000548023 0.000000000 0.000592495 8 47 0.001493335 -0.001327541 -0.002078205 9 47 0.000000000 -0.000419082 0.000561715 10 47 0.000000000 0.000000000 0.005686166 11 47 0.000000000 0.000419082 0.000561715 12 47 -0.001493335 0.001327541 -0.002078205 13 47 -0.000548023 0.000000000 0.000592495 14 47 -0.001493335 -0.001327541 -0.002078205 15 47 0.001626396 -0.000762318 -0.000411198 16 47 0.003100326 -0.003178855 -0.001321015 17 47 -0.003100326 -0.003178855 -0.001321015 18 47 -0.001626396 -0.000762318 -0.000411198 19 47 0.002142768 0.000483753 -0.000270005 20 47 0.004525727 -0.000097204 0.001309283 21 47 -0.004525727 -0.000097204 0.001309283 22 47 -0.002142768 0.000483753 -0.000270005 23 47 0.002142768 -0.000483753 -0.000270005 24 47 0.004525727 0.000097204 0.001309283 25 47 -0.004525727 0.000097204 0.001309283 26 47 -0.002142768 -0.000483753 -0.000270005 27 47 0.001626396 0.000762318 -0.000411198 28 47 0.003100326 0.003178855 -0.001321015 29 47 -0.003100326 0.003178855 -0.001321015 30 47 -0.001626396 0.000762318 -0.000411198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007659722 RMS 0.002521199 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.000106( 61) 2 Ag -0.003844( 2) -0.007660( 32) 0.000799( 62) 3 Ag -0.003844( 3) 0.007660( 33) 0.000799( 63) 4 Ag 0.003844( 4) -0.007660( 34) 0.000799( 64) 5 Ag 0.003844( 5) 0.007660( 35) 0.000799( 65) 6 Ag 0.001493( 6) 0.001328( 36) -0.002078( 66) 7 Ag 0.000548( 7) 0.000000( 37) 0.000592( 67) 8 Ag 0.001493( 8) -0.001328( 38) -0.002078( 68) 9 Ag 0.000000( 9) -0.000419( 39) 0.000562( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005686( 70) 11 Ag 0.000000( 11) 0.000419( 41) 0.000562( 71) 12 Ag -0.001493( 12) 0.001328( 42) -0.002078( 72) 13 Ag -0.000548( 13) 0.000000( 43) 0.000592( 73) 14 Ag -0.001493( 14) -0.001328( 44) -0.002078( 74) 15 Ag 0.001626( 15) -0.000762( 45) -0.000411( 75) 16 Ag 0.003100( 16) -0.003179( 46) -0.001321( 76) 17 Ag -0.003100( 17) -0.003179( 47) -0.001321( 77) 18 Ag -0.001626( 18) -0.000762( 48) -0.000411( 78) 19 Ag 0.002143( 19) 0.000484( 49) -0.000270( 79) 20 Ag 0.004526( 20) -0.000097( 50) 0.001309( 80) 21 Ag -0.004526( 21) -0.000097( 51) 0.001309( 81) 22 Ag -0.002143( 22) 0.000484( 52) -0.000270( 82) 23 Ag 0.002143( 23) -0.000484( 53) -0.000270( 83) 24 Ag 0.004526( 24) 0.000097( 54) 0.001309( 84) 25 Ag -0.004526( 25) 0.000097( 55) 0.001309( 85) 26 Ag -0.002143( 26) -0.000484( 56) -0.000270( 86) 27 Ag 0.001626( 27) 0.000762( 57) -0.000411( 87) 28 Ag 0.003100( 28) 0.003179( 58) -0.001321( 88) 29 Ag -0.003100( 29) 0.003179( 59) -0.001321( 89) 30 Ag -0.001626( 30) 0.000762( 60) -0.000411( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007659722 RMS 0.002521199 Leave Link 716 at Wed Jul 30 17:54:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 44 46 47 49 50 51 48 The second derivative matrix: a x b y d a 2.06498 x 0.88730 0.67403 b -0.19562 -0.15008 0.46239 y -2.15387 -1.51439 0.10554 3.90560 d -0.81120 -0.45461 0.02471 1.04364 0.58479 c 1.21813 0.80857 -0.13661 -2.18253 -0.51478 c c 1.18577 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83083. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.88111 0.01397 0.01426 0.00000 0.01426 2.89536 x 4.20165 0.00320 0.00674 0.00000 0.00674 4.20838 b 5.93851 -0.01154 -0.04016 0.00000 -0.04016 5.89835 y 8.38620 -0.00032 -0.01013 0.00000 -0.01013 8.37606 d 8.75981 0.00069 0.00990 0.00000 0.00990 8.76971 c 12.51067 -0.00277 -0.03595 0.00000 -0.03595 12.47472 Item Value Threshold Converged? Maximum Force 0.013966 0.000450 NO RMS Force 0.007602 0.000300 NO Maximum Displacement 0.040158 0.001800 NO RMS Displacement 0.023646 0.001200 NO Predicted change in Energy=-8.641614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 17:55:13 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.532160 -1.532160 2.226981 3 3 Ag 0 -1.532160 1.532160 2.226981 4 4 Ag 0 1.532160 -1.532160 2.226981 5 5 Ag 0 1.532160 1.532160 2.226981 6 6 Ag 0 -3.121274 -3.121274 4.432422 7 7 Ag 0 -3.121274 0.000000 4.432422 8 8 Ag 0 -3.121274 3.121274 4.432422 9 9 Ag 0 0.000000 -3.121274 4.432422 10 10 Ag 0 0.000000 0.000000 4.432422 11 11 Ag 0 0.000000 3.121274 4.432422 12 12 Ag 0 3.121274 -3.121274 4.432422 13 13 Ag 0 3.121274 0.000000 4.432422 14 14 Ag 0 3.121274 3.121274 4.432422 15 15 Ag 0 -4.640729 -4.640729 6.601335 16 16 Ag 0 -1.532160 -4.640729 6.601335 17 17 Ag 0 1.532160 -4.640729 6.601335 18 18 Ag 0 4.640729 -4.640729 6.601335 19 19 Ag 0 -4.640729 -1.532160 6.601335 20 20 Ag 0 -1.532160 -1.532160 6.601335 21 21 Ag 0 1.532160 -1.532160 6.601335 22 22 Ag 0 4.640729 -1.532160 6.601335 23 23 Ag 0 -4.640729 1.532160 6.601335 24 24 Ag 0 -1.532160 1.532160 6.601335 25 25 Ag 0 1.532160 1.532160 6.601335 26 26 Ag 0 4.640729 1.532160 6.601335 27 27 Ag 0 -4.640729 4.640729 6.601335 28 28 Ag 0 -1.532160 4.640729 6.601335 29 29 Ag 0 1.532160 4.640729 6.601335 30 30 Ag 0 4.640729 4.640729 6.601335 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.532160 -1.532160 2.226981 3 47 10471001 -1.532160 1.532160 2.226981 4 47 10471001 1.532160 -1.532160 2.226981 5 47 10471001 1.532160 1.532160 2.226981 6 47 10471001 -3.121274 -3.121274 4.432422 7 47 10471001 -3.121274 0.000000 4.432422 8 47 10471001 -3.121274 3.121274 4.432422 9 47 10471001 0.000000 -3.121274 4.432422 10 47 10471001 0.000000 0.000000 4.432422 11 47 10471001 0.000000 3.121274 4.432422 12 47 10471001 3.121274 -3.121274 4.432422 13 47 10471001 3.121274 0.000000 4.432422 14 47 10471001 3.121274 3.121274 4.432422 15 47 10471001 -4.640729 -4.640729 6.601335 16 47 10471001 -1.532160 -4.640729 6.601335 17 47 10471001 1.532160 -4.640729 6.601335 18 47 10471001 4.640729 -4.640729 6.601335 19 47 10471001 -4.640729 -1.532160 6.601335 20 47 10471001 -1.532160 -1.532160 6.601335 21 47 10471001 1.532160 -1.532160 6.601335 22 47 10471001 4.640729 -1.532160 6.601335 23 47 10471001 -4.640729 1.532160 6.601335 24 47 10471001 -1.532160 1.532160 6.601335 25 47 10471001 1.532160 1.532160 6.601335 26 47 10471001 4.640729 1.532160 6.601335 27 47 10471001 -4.640729 4.640729 6.601335 28 47 10471001 -1.532160 4.640729 6.601335 29 47 10471001 1.532160 4.640729 6.601335 30 47 10471001 4.640729 4.640729 6.601335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.107165 0.000000 3 Ag 3.107165 3.064321 0.000000 4 Ag 3.107165 3.064321 4.333604 0.000000 5 Ag 3.107165 4.333604 3.064321 3.064321 0.000000 6 Ag 6.255483 3.148735 5.389221 5.389221 6.940668 7 Ag 5.421136 3.120379 3.120379 5.372703 5.372703 8 Ag 6.255483 5.389221 3.148735 6.940668 5.389221 9 Ag 5.421136 3.120379 5.372703 3.120379 5.372703 10 Ag 4.432422 3.091764 3.091764 3.091764 3.091764 11 Ag 5.421136 5.372703 3.120379 5.372703 3.120379 12 Ag 6.255483 5.389221 6.940668 3.148735 5.389221 13 Ag 5.421136 5.372703 5.372703 3.120379 3.120379 14 Ag 6.255483 6.940668 5.389221 5.389221 3.148735 15 Ag 9.308618 6.201723 8.179409 8.179409 9.764431 16 Ag 8.213496 5.366393 7.565682 6.179663 8.162696 17 Ag 8.213496 6.179663 8.162696 5.366393 7.565682 18 Ag 9.308618 8.179409 9.764431 6.201723 8.179409 19 Ag 8.213496 5.366393 6.179663 7.565682 8.162696 20 Ag 6.947853 4.374354 5.340884 5.340884 6.157524 21 Ag 6.947853 5.340884 6.157524 4.374354 5.340884 22 Ag 8.213496 7.565682 8.162696 5.366393 6.179663 23 Ag 8.213496 6.179663 5.366393 8.162696 7.565682 24 Ag 6.947853 5.340884 4.374354 6.157524 5.340884 25 Ag 6.947853 6.157524 5.340884 5.340884 4.374354 26 Ag 8.213496 8.162696 7.565682 6.179663 5.366393 27 Ag 9.308618 8.179409 6.201723 9.764431 8.179409 28 Ag 8.213496 7.565682 5.366393 8.162696 6.179663 29 Ag 8.213496 8.162696 6.179663 7.565682 5.366393 30 Ag 9.308618 9.764431 8.179409 8.179409 6.201723 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121274 0.000000 8 Ag 6.242547 3.121274 0.000000 9 Ag 3.121274 4.414147 6.979380 0.000000 10 Ag 4.414147 3.121274 4.414147 3.121274 0.000000 11 Ag 6.979380 4.414147 3.121274 6.242547 3.121274 12 Ag 6.242547 6.979380 8.828295 3.121274 4.414147 13 Ag 6.979380 6.242547 6.979380 4.414147 3.121274 14 Ag 8.828295 6.979380 6.242547 6.979380 4.414147 15 Ag 3.053142 5.343154 8.201318 5.343154 6.912085 16 Ag 3.088399 5.363379 8.214508 3.059484 5.346781 17 Ag 5.354193 6.920621 9.306305 3.059484 5.346781 18 Ag 8.201318 9.299959 11.189350 5.343154 6.912085 19 Ag 3.088399 3.059484 5.354193 5.363379 5.346781 20 Ag 3.123259 3.094670 5.374376 3.094670 3.065814 21 Ag 5.374376 5.357812 6.929147 3.094670 3.065814 22 Ag 8.214508 8.203681 9.306305 5.363379 5.346781 23 Ag 5.354193 3.059484 3.088399 6.920621 5.346781 24 Ag 5.374376 3.094670 3.123259 5.357812 3.065814 25 Ag 6.929147 5.357812 5.374376 5.357812 3.065814 26 Ag 9.306305 8.203681 8.214508 6.920621 5.346781 27 Ag 8.201318 5.343154 3.053142 9.299959 6.912085 28 Ag 8.214508 5.363379 3.088399 8.203681 5.346781 29 Ag 9.306305 6.920621 5.354193 8.203681 5.346781 30 Ag 11.189350 9.299959 8.201318 9.299959 6.912085 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979380 0.000000 13 Ag 4.414147 3.121274 0.000000 14 Ag 3.121274 6.242547 3.121274 0.000000 15 Ag 9.299959 8.201318 9.299959 11.189350 0.000000 16 Ag 8.203681 5.354193 6.920621 9.306305 3.108569 17 Ag 8.203681 3.088399 5.363379 8.214508 6.172889 18 Ag 9.299959 3.053142 5.343154 8.201318 9.281458 19 Ag 6.920621 8.214508 8.203681 9.306305 3.108569 20 Ag 5.357812 5.374376 5.357812 6.929147 4.396180 21 Ag 5.357812 3.123259 3.094670 5.374376 6.911423 22 Ag 6.920621 3.088399 3.059484 5.354193 9.788190 23 Ag 5.363379 9.306305 8.203681 8.214508 6.172889 24 Ag 3.094670 6.929147 5.357812 5.374376 6.911423 25 Ag 3.094670 5.374376 3.094670 3.123259 8.729784 26 Ag 5.363379 5.354193 3.059484 3.088399 11.146750 27 Ag 5.343154 11.189350 9.299959 8.201318 9.281458 28 Ag 3.059484 9.306305 6.920621 5.354193 9.788190 29 Ag 3.059484 8.214508 5.363379 3.088399 11.146750 30 Ag 5.343154 8.201318 5.343154 3.053142 13.125964 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.064321 0.000000 18 Ag 6.172889 3.108569 0.000000 19 Ag 4.396180 6.911423 9.788190 0.000000 20 Ag 3.108569 4.365004 6.911423 3.108569 0.000000 21 Ag 4.365004 3.108569 4.396180 6.172889 3.064321 22 Ag 6.911423 4.396180 3.108569 9.281458 6.172889 23 Ag 6.911423 8.729784 11.146750 3.064321 4.365004 24 Ag 6.172889 6.891635 8.729784 4.365004 3.064321 25 Ag 6.891635 6.172889 6.911423 6.891635 4.333604 26 Ag 8.729784 6.911423 6.172889 9.774228 6.891635 27 Ag 9.788190 11.146750 13.125964 6.172889 6.911423 28 Ag 9.281458 9.774228 11.146750 6.911423 6.172889 29 Ag 9.774228 9.281458 9.788190 8.729784 6.891635 30 Ag 11.146750 9.788190 9.281458 11.146750 8.729784 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108569 0.000000 23 Ag 6.891635 9.774228 0.000000 24 Ag 4.333604 6.891635 3.108569 0.000000 25 Ag 3.064321 4.365004 6.172889 3.064321 0.000000 26 Ag 4.365004 3.064321 9.281458 6.172889 3.108569 27 Ag 8.729784 11.146750 3.108569 4.396180 6.911423 28 Ag 6.891635 8.729784 4.396180 3.108569 4.365004 29 Ag 6.172889 6.911423 6.911423 4.365004 3.108569 30 Ag 6.911423 6.172889 9.788190 6.911423 4.396180 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788190 0.000000 28 Ag 6.911423 3.108569 0.000000 29 Ag 4.396180 6.172889 3.064321 0.000000 30 Ag 3.108569 9.281458 6.172889 3.108569 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.147370 2 47 10471001 1.532160 1.532160 2.920389 3 47 10471001 -1.532160 1.532160 2.920389 4 47 10471001 1.532160 -1.532160 2.920389 5 47 10471001 -1.532160 -1.532160 2.920389 6 47 10471001 3.121274 3.121274 0.714947 7 47 10471001 0.000000 3.121274 0.714947 8 47 10471001 -3.121274 3.121274 0.714947 9 47 10471001 3.121274 0.000000 0.714947 10 47 10471001 0.000000 0.000000 0.714947 11 47 10471001 -3.121274 0.000000 0.714947 12 47 10471001 3.121274 -3.121274 0.714947 13 47 10471001 0.000000 -3.121274 0.714947 14 47 10471001 -3.121274 -3.121274 0.714947 15 47 10471001 4.640729 4.640729 -1.453966 16 47 10471001 4.640729 1.532160 -1.453966 17 47 10471001 4.640729 -1.532160 -1.453966 18 47 10471001 4.640729 -4.640729 -1.453966 19 47 10471001 1.532160 4.640729 -1.453966 20 47 10471001 1.532160 1.532160 -1.453966 21 47 10471001 1.532160 -1.532160 -1.453966 22 47 10471001 1.532160 -4.640729 -1.453966 23 47 10471001 -1.532160 4.640729 -1.453966 24 47 10471001 -1.532160 1.532160 -1.453966 25 47 10471001 -1.532160 -1.532160 -1.453966 26 47 10471001 -1.532160 -4.640729 -1.453966 27 47 10471001 -4.640729 4.640729 -1.453966 28 47 10471001 -4.640729 1.532160 -1.453966 29 47 10471001 -4.640729 -1.532160 -1.453966 30 47 10471001 -4.640729 -4.640729 -1.453966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132068 0.0132068 0.0091292 Leave Link 202 at Wed Jul 30 17:55:27 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15855.2655155791 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 17:55:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95274. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 17:57:07 2008, MaxMem= 1009254400 cpu: 155.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 17:57:20 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (?B) (?A) (B2) (B2) (B1) (?B) (B2) (B2) (?A) (A1) (B2) (?A) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?D) (?E) (?C) (?C) (?D) (?D) (?D) (?D) (?E) (?C) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?E) (?D) (?D) (?C) (?D) (?E) (?D) (?E) (?C) (?D) (?D) (?E) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?D) (?D) (?E) (?D) (?C) (?D) (?C) (?D) (?E) (?E) (?D) (?C) (?D) (?E) (?D) (?D) (?C) (?E) (?D) (?E) (?D) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?G) (?G) (?H) (?F) (?F) (?G) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?H) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?H) (?H) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?H) (?H) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?I) (?J) (?I) (?F) (?F) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?J) (?F) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29622.1800673203 Leave Link 401 at Wed Jul 30 17:58:25 2008, MaxMem= 1009254400 cpu: 102.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28331241591 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28331241591 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.134 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.14D-04 MaxDP=2.41D-01 OVMax= 3.69D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 7.97D-04 CP: 1.01D+00 E= -4347.28372965398 Delta-E= -0.000417238072 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28372965398 IErMin= 2 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.09D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-02 0.101D+01 Coeff: -0.789D-02 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=1.88D-02 DE=-4.17D-04 OVMax= 2.80D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 8.38D-05 CP: 1.01D+00 9.65D-01 E= -4347.28375072382 Delta-E= -0.000021069831 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28375072382 IErMin= 2 ErrMin= 9.08D-05 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 7.50D-06 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.114D-01 0.422D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D-01 0.422D+00 0.590D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=2.24D-03 DE=-2.11D-05 OVMax= 1.51D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.01D+00 9.62D-01 9.73D-01 E= -4347.28376308578 Delta-E= -0.000012361968 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28376308578 IErMin= 4 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 7.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-03-0.620D-01 0.159D+00 0.903D+00 Coeff: -0.630D-03-0.620D-01 0.159D+00 0.903D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.71D-03 DE=-1.24D-05 OVMax= 1.48D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.01D+00 9.55D-01 1.08D+00 9.57D-01 E= -4347.28376675330 Delta-E= -0.000003667516 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28376675330 IErMin= 5 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.109D+00-0.896D-01 0.294D+00 0.903D+00 Coeff: 0.201D-02-0.109D+00-0.896D-01 0.294D+00 0.903D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.45D-03 DE=-3.67D-06 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.01D+00 9.51D-01 1.11D+00 1.15D+00 1.45D+00 E= -4347.28376820523 Delta-E= -0.000001451928 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28376820523 IErMin= 6 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.436D-01-0.133D-01-0.225D+00-0.270D+00 0.147D+01 Coeff: -0.356D-03 0.436D-01-0.133D-01-0.225D+00-0.270D+00 0.147D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.78D-06 MaxDP=5.48D-04 DE=-1.45D-06 OVMax= 1.02D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.01D+00 9.50D-01 1.08D+00 1.23D+00 2.01D+00 CP: 1.64D+00 E= -4347.28376892509 Delta-E= -0.000000719858 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28376892509 IErMin= 7 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-03 0.469D-01 0.260D-01-0.157D+00-0.367D+00 0.413D+00 Coeff-Com: 0.104D+01 Coeff: -0.662D-03 0.469D-01 0.260D-01-0.157D+00-0.367D+00 0.413D+00 Coeff: 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=4.76D-04 DE=-7.20D-07 OVMax= 6.66D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.01D+00 9.49D-01 1.08D+00 1.27D+00 2.34D+00 CP: 2.15D+00 1.52D+00 E= -4347.28376917132 Delta-E= -0.000000246233 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28376917132 IErMin= 8 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.215D-01-0.115D-02 0.944D-01 0.143D+00-0.456D+00 Coeff-Com: -0.220D+00 0.146D+01 Coeff: 0.218D-03-0.215D-01-0.115D-02 0.944D-01 0.143D+00-0.456D+00 Coeff: -0.220D+00 0.146D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=3.33D-04 DE=-2.46D-07 OVMax= 4.94D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 7.57D-07 CP: 1.01D+00 9.48D-01 1.08D+00 1.30D+00 2.46D+00 CP: 2.38D+00 2.08D+00 1.73D+00 E= -4347.28376925529 Delta-E= -0.000000083968 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28376925529 IErMin= 9 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.229D-01-0.807D-02 0.851D-01 0.172D+00-0.341D+00 Coeff-Com: -0.416D+00 0.747D+00 0.783D+00 Coeff: 0.275D-03-0.229D-01-0.807D-02 0.851D-01 0.172D+00-0.341D+00 Coeff: -0.416D+00 0.747D+00 0.783D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.32D-04 DE=-8.40D-08 OVMax= 2.44D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 4.27D-07 CP: 1.01D+00 9.47D-01 1.08D+00 1.31D+00 2.54D+00 CP: 2.48D+00 2.30D+00 2.26D+00 1.28D+00 E= -4347.28376927358 Delta-E= -0.000000018292 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28376927358 IErMin=10 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-04 0.863D-02 0.949D-03-0.415D-01-0.534D-01 0.201D+00 Coeff-Com: 0.777D-01-0.641D+00 0.849D-03 0.145D+01 Coeff: -0.788D-04 0.863D-02 0.949D-03-0.415D-01-0.534D-01 0.201D+00 Coeff: 0.777D-01-0.641D+00 0.849D-03 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.54D-04 DE=-1.83D-08 OVMax= 2.34D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.01D+00 9.47D-01 1.07D+00 1.32D+00 2.59D+00 CP: 2.54D+00 2.46D+00 2.66D+00 1.96D+00 1.78D+00 E= -4347.28376928521 Delta-E= -0.000000011631 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28376928521 IErMin=11 ErrMin= 9.02D-07 ErrMax= 9.02D-07 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.903D-02 0.376D-02-0.340D-01-0.658D-01 0.136D+00 Coeff-Com: 0.135D+00-0.248D+00-0.321D+00-0.852D-02 0.139D+01 Coeff: -0.105D-03 0.903D-02 0.376D-02-0.340D-01-0.658D-01 0.136D+00 Coeff: 0.135D+00-0.248D+00-0.321D+00-0.852D-02 0.139D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=9.86D-05 DE=-1.16D-08 OVMax= 1.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.01D+00 9.47D-01 1.07D+00 1.33D+00 2.62D+00 CP: 2.59D+00 2.51D+00 2.93D+00 2.36D+00 2.52D+00 CP: 1.85D+00 E= -4347.28376928665 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28376928665 IErMin=12 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04-0.289D-02-0.182D-03 0.138D-01 0.192D-01-0.701D-01 Coeff-Com: -0.245D-01 0.209D+00 0.992D-02-0.474D+00-0.710D-01 0.139D+01 Coeff: 0.275D-04-0.289D-02-0.182D-03 0.138D-01 0.192D-01-0.701D-01 Coeff: -0.245D-01 0.209D+00 0.992D-02-0.474D+00-0.710D-01 0.139D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=4.63D-05 DE=-1.44D-09 OVMax= 8.07D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 9.02D-08 CP: 1.01D+00 9.46D-01 1.07D+00 1.33D+00 2.64D+00 CP: 2.61D+00 2.55D+00 3.00D+00 2.57D+00 2.86D+00 CP: 2.51D+00 1.78D+00 E= -4347.28376928977 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28376928977 IErMin=13 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-04-0.166D-02-0.648D-03 0.611D-02 0.124D-01-0.259D-01 Coeff-Com: -0.229D-01 0.438D-01 0.654D-01 0.144D-01-0.309D+00 0.422D-01 Coeff-Com: 0.118D+01 Coeff: 0.201D-04-0.166D-02-0.648D-03 0.611D-02 0.124D-01-0.259D-01 Coeff: -0.229D-01 0.438D-01 0.654D-01 0.144D-01-0.309D+00 0.422D-01 Coeff: 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.87D-05 DE=-3.13D-09 OVMax= 2.01D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.61D+00 2.94D+00 CP: 2.70D+00 2.14D+00 1.62D+00 E= -4347.28376928736 Delta-E= 0.000000002412 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.28376928977 IErMin=14 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 7.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-05 0.857D-03 0.182D-03-0.383D-02-0.629D-02 0.196D-01 Coeff-Com: 0.671D-02-0.517D-01-0.938D-02 0.108D+00 0.330D-01-0.295D+00 Coeff-Com: -0.766D-01 0.127D+01 Coeff: -0.832D-05 0.857D-03 0.182D-03-0.383D-02-0.629D-02 0.196D-01 Coeff: 0.671D-02-0.517D-01-0.938D-02 0.108D+00 0.330D-01-0.295D+00 Coeff: -0.766D-01 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=5.86D-06 DE= 2.41D-09 OVMax= 7.90D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.62D+00 2.96D+00 CP: 2.74D+00 2.29D+00 1.92D+00 1.48D+00 E= -4347.28376928382 Delta-E= 0.000000003543 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4347.28376928977 IErMin=15 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-05 0.215D-03 0.918D-04-0.730D-03-0.156D-02 0.290D-02 Coeff-Com: 0.377D-02-0.494D-02-0.737D-02-0.690D-02 0.369D-01 0.129D-01 Coeff-Com: -0.151D+00-0.136D+00 0.125D+01 Coeff: -0.281D-05 0.215D-03 0.918D-04-0.730D-03-0.156D-02 0.290D-02 Coeff: 0.377D-02-0.494D-02-0.737D-02-0.690D-02 0.369D-01 0.129D-01 Coeff: -0.151D+00-0.136D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.79D-06 DE= 3.54D-09 OVMax= 2.50D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 4.89D-09 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.63D+00 2.96D+00 CP: 2.74D+00 2.33D+00 1.99D+00 1.74D+00 1.62D+00 E= -4347.28376928592 Delta-E= -0.000000002103 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.28376928977 IErMin=16 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 4.97D-14 BMatP= 2.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-05-0.166D-03-0.327D-04 0.744D-03 0.125D-02-0.402D-02 Coeff-Com: -0.108D-02 0.105D-01 0.110D-02-0.218D-01-0.794D-02 0.673D-01 Coeff-Com: 0.108D-01-0.294D+00 0.876D-01 0.115D+01 Coeff: 0.155D-05-0.166D-03-0.327D-04 0.744D-03 0.125D-02-0.402D-02 Coeff: -0.108D-02 0.105D-01 0.110D-02-0.218D-01-0.794D-02 0.673D-01 Coeff: 0.108D-01-0.294D+00 0.876D-01 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=1.37D-06 DE=-2.10D-09 OVMax= 1.05D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.57D-09 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.63D+00 2.97D+00 CP: 2.74D+00 2.35D+00 2.01D+00 1.86D+00 1.92D+00 CP: 1.65D+00 E= -4347.28376926076 Delta-E= 0.000000025157 Rises=F Damp=F DIIS: error= 6.02D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=13 EnMin= -4347.28376928977 IErMin=17 ErrMin= 6.02D-09 ErrMax= 6.02D-09 EMaxC= 1.00D-01 BMatC= 1.05D-14 BMatP= 4.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-06-0.288D-04-0.160D-04 0.846D-04 0.206D-03-0.267D-03 Coeff-Com: -0.713D-03 0.396D-03 0.876D-03 0.366D-02-0.817D-02-0.507D-02 Coeff-Com: 0.325D-01 0.357D-01-0.271D+00 0.254D-01 0.119D+01 Coeff: 0.388D-06-0.288D-04-0.160D-04 0.846D-04 0.206D-03-0.267D-03 Coeff: -0.713D-03 0.396D-03 0.876D-03 0.366D-02-0.817D-02-0.507D-02 Coeff: 0.325D-01 0.357D-01-0.271D+00 0.254D-01 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=5.51D-07 DE= 2.52D-08 OVMax= 4.50D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 1.25D-09 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.63D+00 2.97D+00 CP: 2.74D+00 2.36D+00 2.01D+00 1.91D+00 2.00D+00 CP: 1.99D+00 1.62D+00 E= -4347.28376923404 Delta-E= 0.000000026725 Rises=F Damp=F DIIS: error= 3.86D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=13 EnMin= -4347.28376928977 IErMin=18 ErrMin= 3.86D-09 ErrMax= 3.86D-09 EMaxC= 1.00D-01 BMatC= 2.09D-15 BMatP= 1.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.94D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.98D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.99D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.713D-05-0.240D-06 0.973D-04-0.116D-03-0.445D-03 0.260D-03 Coeff-Com: 0.186D-02-0.985D-03-0.589D-02 0.374D-02 0.301D-01-0.247D-01 Coeff-Com: -0.172D+00 0.794D-01 0.109D+01 Coeff: -0.713D-05-0.240D-06 0.973D-04-0.116D-03-0.445D-03 0.260D-03 Coeff: 0.186D-02-0.985D-03-0.589D-02 0.374D-02 0.301D-01-0.247D-01 Coeff: -0.172D+00 0.794D-01 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=1.63D-07 DE= 2.67D-08 OVMax= 2.01D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 7.06D-10 CP: 1.01D+00 9.46D-01 1.07D+00 1.34D+00 2.64D+00 CP: 2.62D+00 2.56D+00 3.00D+00 2.63D+00 2.97D+00 CP: 2.74D+00 2.36D+00 2.02D+00 1.93D+00 2.03D+00 CP: 2.09D+00 1.90D+00 1.27D+00 E= -4347.28376919890 Delta-E= 0.000000035139 Rises=F Damp=F DIIS: error= 2.12D-09 at cycle 19 NSaved= 16. NSaved=16 IEnMin=10 EnMin= -4347.28376928977 IErMin=16 ErrMin= 2.12D-09 ErrMax= 2.12D-09 EMaxC= 1.00D-01 BMatC= 6.52D-16 BMatP= 2.09D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.685D-05-0.157D-04 0.864D-04 0.505D-04-0.108D-03-0.785D-03 Coeff-Com: 0.146D-02 0.121D-02-0.716D-02-0.701D-02 0.698D-01-0.377D-01 Coeff-Com: -0.319D+00 0.229D+00 0.107D+01 Coeff: 0.685D-05-0.157D-04 0.864D-04 0.505D-04-0.108D-03-0.785D-03 Coeff: 0.146D-02 0.121D-02-0.716D-02-0.701D-02 0.698D-01-0.377D-01 Coeff: -0.319D+00 0.229D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=3.95D-08 DE= 3.51D-08 OVMax= 9.68D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4347.28376927432 Delta-E= -0.000000075415 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 20 NSaved= 16. NSaved=16 IEnMin= 9 EnMin= -4347.28376928977 IErMin=15 ErrMin= 2.12D-09 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 6.52D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.818D-05 0.961D-04 0.472D-04-0.132D-03-0.809D-03 0.154D-02 Coeff-Com: 0.116D-02-0.740D-02-0.639D-02 0.698D-01-0.397D-01-0.316D+00 Coeff-Com: 0.228D+00 0.107D+01 0.689D-03 Coeff: -0.818D-05 0.961D-04 0.472D-04-0.132D-03-0.809D-03 0.154D-02 Coeff: 0.116D-02-0.740D-02-0.639D-02 0.698D-01-0.397D-01-0.316D+00 Coeff: 0.228D+00 0.107D+01 0.689D-03 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.11D-11 MaxDP=6.30D-09 DE=-7.54D-08 OVMax= 3.27D-09 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28376927 A.U. after 20 cycles Convg = 0.4110D-10 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635003752483D+03 PE=-4.113917341933D+04 EE= 1.930162038200D+04 Leave Link 502 at Wed Jul 30 19:39:35 2008, MaxMem= 1009254400 cpu: 12053.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95274. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 19:41:51 2008, MaxMem= 1009254400 cpu: 239.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 19:42:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 20:02:27 2008, MaxMem= 1009254400 cpu: 2415.7 (Enter /share/apps//g03/l716.exe) Dipole =-1.70530257D-12 3.92219590D-12-3.98431616D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000346711 2 47 -0.003050410 -0.007076092 -0.000096445 3 47 -0.003050410 0.007076092 -0.000096445 4 47 0.003050410 -0.007076092 -0.000096445 5 47 0.003050410 0.007076092 -0.000096445 6 47 0.000519508 0.000380101 -0.002239381 7 47 -0.000521040 0.000000000 0.000852311 8 47 0.000519508 -0.000380101 -0.002239381 9 47 0.000000000 -0.001332605 0.000644263 10 47 0.000000000 0.000000000 0.005474308 11 47 0.000000000 0.001332605 0.000644263 12 47 -0.000519508 0.000380101 -0.002239381 13 47 0.000521040 0.000000000 0.000852311 14 47 -0.000519508 -0.000380101 -0.002239381 15 47 0.001818057 -0.000614351 -0.000580524 16 47 0.003454094 -0.003209113 -0.001215729 17 47 -0.003454094 -0.003209113 -0.001215729 18 47 -0.001818057 -0.000614351 -0.000580524 19 47 0.002124642 0.000917645 -0.000189901 20 47 0.004884181 0.000418705 0.002118438 21 47 -0.004884181 0.000418705 0.002118438 22 47 -0.002124642 0.000917645 -0.000189901 23 47 0.002124642 -0.000917645 -0.000189901 24 47 0.004884181 -0.000418705 0.002118438 25 47 -0.004884181 -0.000418705 0.002118438 26 47 -0.002124642 -0.000917645 -0.000189901 27 47 0.001818057 0.000614351 -0.000580524 28 47 0.003454094 0.003209113 -0.001215729 29 47 -0.003454094 0.003209113 -0.001215729 30 47 -0.001818057 0.000614351 -0.000580524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076092 RMS 0.002454642 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000347( 61) 2 Ag -0.003050( 2) -0.007076( 32) -0.000096( 62) 3 Ag -0.003050( 3) 0.007076( 33) -0.000096( 63) 4 Ag 0.003050( 4) -0.007076( 34) -0.000096( 64) 5 Ag 0.003050( 5) 0.007076( 35) -0.000096( 65) 6 Ag 0.000520( 6) 0.000380( 36) -0.002239( 66) 7 Ag -0.000521( 7) 0.000000( 37) 0.000852( 67) 8 Ag 0.000520( 8) -0.000380( 38) -0.002239( 68) 9 Ag 0.000000( 9) -0.001333( 39) 0.000644( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005474( 70) 11 Ag 0.000000( 11) 0.001333( 41) 0.000644( 71) 12 Ag -0.000520( 12) 0.000380( 42) -0.002239( 72) 13 Ag 0.000521( 13) 0.000000( 43) 0.000852( 73) 14 Ag -0.000520( 14) -0.000380( 44) -0.002239( 74) 15 Ag 0.001818( 15) -0.000614( 45) -0.000581( 75) 16 Ag 0.003454( 16) -0.003209( 46) -0.001216( 76) 17 Ag -0.003454( 17) -0.003209( 47) -0.001216( 77) 18 Ag -0.001818( 18) -0.000614( 48) -0.000581( 78) 19 Ag 0.002125( 19) 0.000918( 49) -0.000190( 79) 20 Ag 0.004884( 20) 0.000419( 50) 0.002118( 80) 21 Ag -0.004884( 21) 0.000419( 51) 0.002118( 81) 22 Ag -0.002125( 22) 0.000918( 52) -0.000190( 82) 23 Ag 0.002125( 23) -0.000918( 53) -0.000190( 83) 24 Ag 0.004884( 24) -0.000419( 54) 0.002118( 84) 25 Ag -0.004884( 25) -0.000419( 55) 0.002118( 85) 26 Ag -0.002125( 26) -0.000918( 56) -0.000190( 86) 27 Ag 0.001818( 27) 0.000614( 57) -0.000581( 87) 28 Ag 0.003454( 28) 0.003209( 58) -0.001216( 88) 29 Ag -0.003454( 29) 0.003209( 59) -0.001216( 89) 30 Ag -0.001818( 30) 0.000614( 60) -0.000581( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007076092 RMS 0.002454642 Leave Link 716 at Wed Jul 30 20:02:43 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 46 47 49 50 48 52 The second derivative matrix: a x b y d a 2.05535 x 0.86911 0.68236 b -0.15678 -0.06992 0.31622 y -2.17407 -1.52861 0.17321 3.90363 d -0.80415 -0.42976 0.01200 1.04346 0.60164 c 1.19860 0.78502 -0.09197 -2.16353 -0.54128 c c 1.25391 Eigenvalues --- 0.00276 0.12224 0.22057 0.33597 0.71973 Eigenvalues --- 7.41184 RFO step: Lambda=-1.28732324D-05. Quartic linear search produced a step of -0.00011. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89536 0.00181 0.00000 0.00300 0.00300 2.89836 x 4.20838 -0.00039 0.00000 -0.02842 -0.02842 4.17996 b 5.89835 0.00011 0.00000 0.00149 0.00149 5.89984 y 8.37606 -0.00049 0.00000 -0.02648 -0.02648 8.34959 d 8.76971 -0.00048 0.00000 0.00263 0.00263 8.77234 c 12.47472 0.00053 0.00000 -0.02909 -0.02909 12.44563 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.029088 0.001800 NO RMS Displacement 0.019887 0.001200 NO Predicted change in Energy=-6.452165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 20:03:08 2008, MaxMem= 1009254400 cpu: 26.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533747 -1.533747 2.211942 3 3 Ag 0 -1.533747 1.533747 2.211942 4 4 Ag 0 1.533747 -1.533747 2.211942 5 5 Ag 0 1.533747 1.533747 2.211942 6 6 Ag 0 -3.122062 -3.122062 4.418412 7 7 Ag 0 -3.122062 0.000000 4.418412 8 8 Ag 0 -3.122062 3.122062 4.418412 9 9 Ag 0 0.000000 -3.122062 4.418412 10 10 Ag 0 0.000000 0.000000 4.418412 11 11 Ag 0 0.000000 3.122062 4.418412 12 12 Ag 0 3.122062 -3.122062 4.418412 13 13 Ag 0 3.122062 0.000000 4.418412 14 14 Ag 0 3.122062 3.122062 4.418412 15 15 Ag 0 -4.642123 -4.642123 6.585943 16 16 Ag 0 -1.533747 -4.642123 6.585943 17 17 Ag 0 1.533747 -4.642123 6.585943 18 18 Ag 0 4.642123 -4.642123 6.585943 19 19 Ag 0 -4.642123 -1.533747 6.585943 20 20 Ag 0 -1.533747 -1.533747 6.585943 21 21 Ag 0 1.533747 -1.533747 6.585943 22 22 Ag 0 4.642123 -1.533747 6.585943 23 23 Ag 0 -4.642123 1.533747 6.585943 24 24 Ag 0 -1.533747 1.533747 6.585943 25 25 Ag 0 1.533747 1.533747 6.585943 26 26 Ag 0 4.642123 1.533747 6.585943 27 27 Ag 0 -4.642123 4.642123 6.585943 28 28 Ag 0 -1.533747 4.642123 6.585943 29 29 Ag 0 1.533747 4.642123 6.585943 30 30 Ag 0 4.642123 4.642123 6.585943 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533747 -1.533747 2.211942 3 47 10471001 -1.533747 1.533747 2.211942 4 47 10471001 1.533747 -1.533747 2.211942 5 47 10471001 1.533747 1.533747 2.211942 6 47 10471001 -3.122062 -3.122062 4.418412 7 47 10471001 -3.122062 0.000000 4.418412 8 47 10471001 -3.122062 3.122062 4.418412 9 47 10471001 0.000000 -3.122062 4.418412 10 47 10471001 0.000000 0.000000 4.418412 11 47 10471001 0.000000 3.122062 4.418412 12 47 10471001 3.122062 -3.122062 4.418412 13 47 10471001 3.122062 0.000000 4.418412 14 47 10471001 3.122062 3.122062 4.418412 15 47 10471001 -4.642123 -4.642123 6.585943 16 47 10471001 -1.533747 -4.642123 6.585943 17 47 10471001 1.533747 -4.642123 6.585943 18 47 10471001 4.642123 -4.642123 6.585943 19 47 10471001 -4.642123 -1.533747 6.585943 20 47 10471001 -1.533747 -1.533747 6.585943 21 47 10471001 1.533747 -1.533747 6.585943 22 47 10471001 4.642123 -1.533747 6.585943 23 47 10471001 -4.642123 1.533747 6.585943 24 47 10471001 -1.533747 1.533747 6.585943 25 47 10471001 1.533747 1.533747 6.585943 26 47 10471001 4.642123 1.533747 6.585943 27 47 10471001 -4.642123 4.642123 6.585943 28 47 10471001 -1.533747 4.642123 6.585943 29 47 10471001 1.533747 4.642123 6.585943 30 47 10471001 4.642123 4.642123 6.585943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.097975 0.000000 3 Ag 3.097975 3.067495 0.000000 4 Ag 3.097975 3.067495 4.338093 0.000000 5 Ag 3.097975 4.338093 3.067495 3.067495 0.000000 6 Ag 6.246351 3.148650 5.391457 5.391457 6.944179 7 Ag 5.410142 3.121479 3.121479 5.375635 5.375635 8 Ag 6.246351 5.391457 3.148650 6.944179 5.391457 9 Ag 5.410142 3.121479 5.375635 3.121479 5.375635 10 Ag 4.418412 3.094070 3.094070 3.094070 3.094070 11 Ag 5.410142 5.375635 3.121479 5.375635 3.121479 12 Ag 6.246351 5.391457 6.944179 3.148650 5.391457 13 Ag 5.410142 5.375635 5.375635 3.121479 3.121479 14 Ag 6.246351 6.944179 5.391457 5.391457 3.148650 15 Ag 9.299099 6.201280 8.181397 8.181397 9.768041 16 Ag 8.202215 5.365993 7.567909 6.180890 8.165952 17 Ag 8.202215 6.180890 8.165952 5.365993 7.567909 18 Ag 9.299099 8.181397 9.768041 6.201280 8.181397 19 Ag 8.202215 5.365993 6.180890 7.567909 8.165952 20 Ag 6.933931 4.374001 5.342416 5.342416 6.160433 21 Ag 6.933931 5.342416 6.160433 4.374001 5.342416 22 Ag 8.202215 7.567909 8.165952 5.365993 6.180890 23 Ag 8.202215 6.180890 5.365993 8.165952 7.567909 24 Ag 6.933931 5.342416 4.374001 6.160433 5.342416 25 Ag 6.933931 6.160433 5.342416 5.342416 4.374001 26 Ag 8.202215 8.165952 7.567909 6.180890 5.365993 27 Ag 9.299099 8.181397 6.201280 9.768041 8.181397 28 Ag 8.202215 7.567909 5.365993 8.165952 6.180890 29 Ag 8.202215 8.165952 6.180890 7.567909 5.365993 30 Ag 9.299099 9.768041 8.181397 8.181397 6.201280 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.122062 0.000000 8 Ag 6.244123 3.122062 0.000000 9 Ag 3.122062 4.415262 6.981142 0.000000 10 Ag 4.415262 3.122062 4.415262 3.122062 0.000000 11 Ag 6.981142 4.415262 3.122062 6.244123 3.122062 12 Ag 6.244123 6.981142 8.830524 3.122062 4.415262 13 Ag 6.981142 6.244123 6.981142 4.415262 3.122062 14 Ag 8.830524 6.981142 6.244123 6.981142 4.415262 15 Ag 3.052763 5.343976 8.203130 5.343976 6.913523 16 Ag 3.087316 5.363789 8.216051 3.059601 5.347885 17 Ag 5.355869 6.922720 9.308991 3.059601 5.347885 18 Ag 8.203130 9.302153 11.192109 5.343976 6.913523 19 Ag 3.087316 3.059601 5.355869 5.363789 5.347885 20 Ag 3.121486 3.094077 5.375639 3.094077 3.066423 21 Ag 5.375639 5.359769 6.931905 3.094077 3.066423 22 Ag 8.216051 8.205677 9.308991 5.363789 5.347885 23 Ag 5.355869 3.059601 3.087316 6.922720 5.347885 24 Ag 5.375639 3.094077 3.121486 5.359769 3.066423 25 Ag 6.931905 5.359769 5.375639 5.359769 3.066423 26 Ag 9.308991 8.205677 8.216051 6.922720 5.347885 27 Ag 8.203130 5.343976 3.052763 9.302153 6.913523 28 Ag 8.216051 5.363789 3.087316 8.205677 5.347885 29 Ag 9.308991 6.922720 5.355869 8.205677 5.347885 30 Ag 11.192109 9.302153 8.203130 9.302153 6.913523 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.981142 0.000000 13 Ag 4.415262 3.122062 0.000000 14 Ag 3.122062 6.244123 3.122062 0.000000 15 Ag 9.302153 8.203130 9.302153 11.192109 0.000000 16 Ag 8.205677 5.355869 6.922720 9.308991 3.108375 17 Ag 8.205677 3.087316 5.363789 8.216051 6.175870 18 Ag 9.302153 3.052763 5.343976 8.203130 9.284245 19 Ag 6.922720 8.216051 8.205677 9.308991 3.108375 20 Ag 5.359769 5.375639 5.359769 6.931905 4.395907 21 Ag 5.359769 3.121486 3.094077 5.375639 6.913998 22 Ag 6.922720 3.087316 3.059601 5.355869 9.790772 23 Ag 5.363789 9.308991 8.205677 8.216051 6.175870 24 Ag 3.094077 6.931905 5.359769 5.375639 6.913998 25 Ag 3.094077 5.375639 3.094077 3.121486 8.733999 26 Ag 5.363789 5.355869 3.059601 3.087316 11.150721 27 Ag 5.343976 11.192109 9.302153 8.203130 9.284245 28 Ag 3.059601 9.308991 6.922720 5.355869 9.790772 29 Ag 3.059601 8.216051 5.363789 3.087316 11.150721 30 Ag 5.343976 8.203130 5.343976 3.052763 13.129906 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.067495 0.000000 18 Ag 6.175870 3.108375 0.000000 19 Ag 4.395907 6.913998 9.790772 0.000000 20 Ag 3.108375 4.367095 6.913998 3.108375 0.000000 21 Ag 4.367095 3.108375 4.395907 6.175870 3.067495 22 Ag 6.913998 4.395907 3.108375 9.284245 6.175870 23 Ag 6.913998 8.733999 11.150721 3.067495 4.367095 24 Ag 6.175870 6.895716 8.733999 4.367095 3.067495 25 Ag 6.895716 6.175870 6.913998 6.895716 4.338093 26 Ag 8.733999 6.913998 6.175870 9.777870 6.895716 27 Ag 9.790772 11.150721 13.129906 6.175870 6.913998 28 Ag 9.284245 9.777870 11.150721 6.913998 6.175870 29 Ag 9.777870 9.284245 9.790772 8.733999 6.895716 30 Ag 11.150721 9.790772 9.284245 11.150721 8.733999 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108375 0.000000 23 Ag 6.895716 9.777870 0.000000 24 Ag 4.338093 6.895716 3.108375 0.000000 25 Ag 3.067495 4.367095 6.175870 3.067495 0.000000 26 Ag 4.367095 3.067495 9.284245 6.175870 3.108375 27 Ag 8.733999 11.150721 3.108375 4.395907 6.913998 28 Ag 6.895716 8.733999 4.395907 3.108375 4.367095 29 Ag 6.175870 6.913998 6.913998 4.367095 3.108375 30 Ag 6.913998 6.175870 9.790772 6.913998 4.395907 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.790772 0.000000 28 Ag 6.913998 3.108375 0.000000 29 Ag 4.395907 6.175870 3.067495 0.000000 30 Ag 3.108375 9.284245 6.175870 3.108375 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.132952 2 47 10471001 1.533747 1.533747 2.921010 3 47 10471001 -1.533747 1.533747 2.921010 4 47 10471001 1.533747 -1.533747 2.921010 5 47 10471001 -1.533747 -1.533747 2.921010 6 47 10471001 3.122062 3.122062 0.714540 7 47 10471001 0.000000 3.122062 0.714540 8 47 10471001 -3.122062 3.122062 0.714540 9 47 10471001 3.122062 0.000000 0.714540 10 47 10471001 0.000000 0.000000 0.714540 11 47 10471001 -3.122062 0.000000 0.714540 12 47 10471001 3.122062 -3.122062 0.714540 13 47 10471001 0.000000 -3.122062 0.714540 14 47 10471001 -3.122062 -3.122062 0.714540 15 47 10471001 4.642123 4.642123 -1.452991 16 47 10471001 4.642123 1.533747 -1.452991 17 47 10471001 4.642123 -1.533747 -1.452991 18 47 10471001 4.642123 -4.642123 -1.452991 19 47 10471001 1.533747 4.642123 -1.452991 20 47 10471001 1.533747 1.533747 -1.452991 21 47 10471001 1.533747 -1.533747 -1.452991 22 47 10471001 1.533747 -4.642123 -1.452991 23 47 10471001 -1.533747 4.642123 -1.452991 24 47 10471001 -1.533747 1.533747 -1.452991 25 47 10471001 -1.533747 -1.533747 -1.452991 26 47 10471001 -1.533747 -4.642123 -1.452991 27 47 10471001 -4.642123 4.642123 -1.452991 28 47 10471001 -4.642123 1.533747 -1.452991 29 47 10471001 -4.642123 -1.533747 -1.452991 30 47 10471001 -4.642123 -4.642123 -1.452991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132065 0.0132065 0.0091224 Leave Link 202 at Wed Jul 30 20:03:20 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15853.5275442808 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 20:03:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 20:04:58 2008, MaxMem= 1009254400 cpu: 149.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 20:05:10 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29624.7411735864 Leave Link 401 at Wed Jul 30 20:06:13 2008, MaxMem= 1009254400 cpu: 103.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28376385425 DIIS: error= 4.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28376385425 IErMin= 1 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=6.69D-03 OVMax= 7.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 6.33D-05 CP: 1.00D+00 E= -4347.28377126599 Delta-E= -0.000007411738 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28377126599 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.103D+01 Coeff: -0.277D-01 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.91D-03 DE=-7.41D-06 OVMax= 4.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.05D+00 E= -4347.28377180837 Delta-E= -0.000000542383 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28377180837 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.231D+00 0.782D+00 Coeff: -0.132D-01 0.231D+00 0.782D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=5.17D-04 DE=-5.42D-07 OVMax= 1.95D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 9.99D-01 1.04D+00 1.13D+00 E= -4347.28377192840 Delta-E= -0.000000120031 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28377192840 IErMin= 4 ErrMin= 6.96D-06 ErrMax= 6.96D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.172D+00 0.293D+00 0.877D+00 Coeff: 0.210D-02-0.172D+00 0.293D+00 0.877D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=5.65D-04 DE=-1.20D-07 OVMax= 2.49D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.99D-01 1.04D+00 1.30D+00 1.02D+00 E= -4347.28377199466 Delta-E= -0.000000066262 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28377199466 IErMin= 5 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.903D-01-0.375D-01 0.327D+00 0.798D+00 Coeff: 0.271D-02-0.903D-01-0.375D-01 0.327D+00 0.798D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=7.59D-05 DE=-6.63D-08 OVMax= 1.43D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 9.99D-01 1.04D+00 1.31D+00 1.28D+00 1.29D+00 E= -4347.28377201759 Delta-E= -0.000000022930 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28377201759 IErMin= 6 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.866D-01-0.921D-01-0.373D+00-0.267D+00 0.165D+01 Coeff: -0.126D-02 0.866D-01-0.921D-01-0.373D+00-0.267D+00 0.165D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.26D-04 DE=-2.29D-08 OVMax= 2.38D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.60D-07 CP: 9.99D-01 1.03D+00 1.29D+00 1.45D+00 1.99D+00 CP: 2.25D+00 E= -4347.28377203574 Delta-E= -0.000000018150 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28377203574 IErMin= 7 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.127D-01 0.257D-01-0.322D-01-0.221D+00-0.142D+00 Coeff-Com: 0.136D+01 Coeff: -0.503D-03 0.127D-01 0.257D-01-0.322D-01-0.221D+00-0.142D+00 Coeff: 0.136D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=8.68D-05 DE=-1.81D-08 OVMax= 1.56D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 9.99D-01 1.03D+00 1.29D+00 1.49D+00 2.36D+00 CP: 3.00D+00 1.83D+00 E= -4347.28377203993 Delta-E= -0.000000004191 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28377203993 IErMin= 8 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.380D-01 0.408D-01 0.173D+00 0.731D-01-0.705D+00 Coeff-Com: 0.111D+00 0.134D+01 Coeff: 0.536D-03-0.380D-01 0.408D-01 0.173D+00 0.731D-01-0.705D+00 Coeff: 0.111D+00 0.134D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.15D-07 MaxDP=8.62D-05 DE=-4.19D-09 OVMax= 1.17D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 9.99D-01 1.03D+00 1.28D+00 1.53D+00 2.61D+00 CP: 3.00D+00 2.64D+00 2.48D+00 E= -4347.28377203998 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28377203998 IErMin= 9 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.172D-01 0.832D-02 0.723D-01 0.821D-01-0.217D+00 Coeff-Com: -0.258D+00 0.420D+00 0.909D+00 Coeff: 0.332D-03-0.172D-01 0.832D-02 0.723D-01 0.821D-01-0.217D+00 Coeff: -0.258D+00 0.420D+00 0.909D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.05D-05 DE=-4.37D-11 OVMax= 4.34D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 7.26D-08 CP: 9.99D-01 1.03D+00 1.28D+00 1.54D+00 2.69D+00 CP: 3.00D+00 2.95D+00 3.00D+00 1.23D+00 E= -4347.28377203751 Delta-E= 0.000000002467 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28377203998 IErMin=10 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.128D-01-0.195D-01-0.610D-01-0.902D-03 0.273D+00 Coeff-Com: -0.189D+00-0.514D+00 0.367D+00 0.113D+01 Coeff: -0.149D-03 0.128D-01-0.195D-01-0.610D-01-0.902D-03 0.273D+00 Coeff: -0.189D+00-0.514D+00 0.367D+00 0.113D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.95D-05 DE= 2.47D-09 OVMax= 4.03D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.99D-01 1.03D+00 1.28D+00 1.56D+00 2.77D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.53D+00 1.96D+00 E= -4347.28377203583 Delta-E= 0.000000001684 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28377203998 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-04 0.399D-02-0.329D-03-0.142D-01-0.322D-01 0.388D-01 Coeff-Com: 0.131D+00-0.918D-01-0.401D+00-0.457D-01 0.141D+01 Coeff: -0.878D-04 0.399D-02-0.329D-03-0.142D-01-0.322D-01 0.388D-01 Coeff: 0.131D+00-0.918D-01-0.401D+00-0.457D-01 0.141D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.38D-05 DE= 1.68D-09 OVMax= 1.87D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 9.99D-01 1.03D+00 1.28D+00 1.57D+00 2.80D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.61D+00 2.70D+00 CP: 1.51D+00 E= -4347.28377203035 Delta-E= 0.000000005479 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28377203998 IErMin=12 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 8.95D-13 BMatP= 4.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.197D-02 0.374D-02 0.112D-01-0.499D-02-0.509D-01 Coeff-Com: 0.561D-01 0.101D+00-0.148D+00-0.281D+00 0.213D+00 0.110D+01 Coeff: 0.125D-04-0.197D-02 0.374D-02 0.112D-01-0.499D-02-0.509D-01 Coeff: 0.561D-01 0.101D+00-0.148D+00-0.281D+00 0.213D+00 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=7.67D-06 DE= 5.48D-09 OVMax= 7.66D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 9.99D-01 1.03D+00 1.28D+00 1.57D+00 2.81D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.65D+00 2.99D+00 CP: 1.75D+00 1.49D+00 E= -4347.28377203529 Delta-E= -0.000000004940 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -4347.28377203998 IErMin=13 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 8.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.162D-02 0.114D-02 0.662D-02 0.694D-02-0.246D-01 Coeff-Com: -0.149D-01 0.425D-01 0.650D-01-0.446D-01-0.283D+00 0.185D+00 Coeff-Com: 0.106D+01 Coeff: 0.281D-04-0.162D-02 0.114D-02 0.662D-02 0.694D-02-0.246D-01 Coeff: -0.149D-01 0.425D-01 0.650D-01-0.446D-01-0.283D+00 0.185D+00 Coeff: 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.55D-06 DE=-4.94D-09 OVMax= 2.54D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 6.32D-09 CP: 9.99D-01 1.03D+00 1.28D+00 1.57D+00 2.82D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00 3.00D+00 CP: 1.82D+00 1.79D+00 1.35D+00 E= -4347.28377203772 Delta-E= -0.000000002430 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -4347.28377203998 IErMin=14 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.909D-03-0.129D-02-0.432D-02-0.534D-03 0.197D-01 Coeff-Com: -0.126D-01-0.344D-01 0.299D-01 0.774D-01-0.278D-01-0.229D+00 Coeff-Com: -0.233D+00 0.142D+01 Coeff: -0.103D-04 0.909D-03-0.129D-02-0.432D-02-0.534D-03 0.197D-01 Coeff: -0.126D-01-0.344D-01 0.299D-01 0.774D-01-0.278D-01-0.229D+00 Coeff: -0.233D+00 0.142D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=7.59D-07 DE=-2.43D-09 OVMax= 1.11D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377204 A.U. after 14 cycles Convg = 0.7924D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635003732940D+03 PE=-4.113570001534D+04 EE= 1.929988496608D+04 Leave Link 502 at Wed Jul 30 21:22:53 2008, MaxMem= 1009254400 cpu: 9129.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 21:25:09 2008, MaxMem= 1009254400 cpu: 246.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 21:25:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 21:45:43 2008, MaxMem= 1009254400 cpu: 2407.2 (Enter /share/apps//g03/l716.exe) Dipole = 3.12638804D-12-3.63797881D-12-4.05790915D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.000195890 2 47 -0.003023978 -0.007072760 0.000087772 3 47 -0.003023978 0.007072760 0.000087772 4 47 0.003023978 -0.007072760 0.000087772 5 47 0.003023978 0.007072760 0.000087772 6 47 0.000516545 0.000399075 -0.002291153 7 47 -0.000515534 0.000000000 0.000837665 8 47 0.000516545 -0.000399075 -0.002291153 9 47 0.000000000 -0.001315814 0.000612990 10 47 0.000000000 0.000000000 0.005411672 11 47 0.000000000 0.001315814 0.000612990 12 47 -0.000516545 0.000399075 -0.002291153 13 47 0.000515534 0.000000000 0.000837665 14 47 -0.000516545 -0.000399075 -0.002291153 15 47 0.001818622 -0.000629742 -0.000571901 16 47 0.003523829 -0.003218103 -0.001192291 17 47 -0.003523829 -0.003218103 -0.001192291 18 47 -0.001818622 -0.000629742 -0.000571901 19 47 0.002120514 0.001007498 -0.000176102 20 47 0.004946264 0.000509815 0.002114401 21 47 -0.004946264 0.000509815 0.002114401 22 47 -0.002120514 0.001007498 -0.000176102 23 47 0.002120514 -0.001007498 -0.000176102 24 47 0.004946264 -0.000509814 0.002114401 25 47 -0.004946264 -0.000509815 0.002114401 26 47 -0.002120514 -0.001007498 -0.000176102 27 47 0.001818622 0.000629742 -0.000571901 28 47 0.003523829 0.003218103 -0.001192291 29 47 -0.003523829 0.003218103 -0.001192291 30 47 -0.001818622 0.000629742 -0.000571901 ------------------------------------------------------------------- Cartesian Forces: Max 0.007072760 RMS 0.002464728 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.000196( 61) 2 Ag -0.003024( 2) -0.007073( 32) 0.000088( 62) 3 Ag -0.003024( 3) 0.007073( 33) 0.000088( 63) 4 Ag 0.003024( 4) -0.007073( 34) 0.000088( 64) 5 Ag 0.003024( 5) 0.007073( 35) 0.000088( 65) 6 Ag 0.000517( 6) 0.000399( 36) -0.002291( 66) 7 Ag -0.000516( 7) 0.000000( 37) 0.000838( 67) 8 Ag 0.000517( 8) -0.000399( 38) -0.002291( 68) 9 Ag 0.000000( 9) -0.001316( 39) 0.000613( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005412( 70) 11 Ag 0.000000( 11) 0.001316( 41) 0.000613( 71) 12 Ag -0.000517( 12) 0.000399( 42) -0.002291( 72) 13 Ag 0.000516( 13) 0.000000( 43) 0.000838( 73) 14 Ag -0.000517( 14) -0.000399( 44) -0.002291( 74) 15 Ag 0.001819( 15) -0.000630( 45) -0.000572( 75) 16 Ag 0.003524( 16) -0.003218( 46) -0.001192( 76) 17 Ag -0.003524( 17) -0.003218( 47) -0.001192( 77) 18 Ag -0.001819( 18) -0.000630( 48) -0.000572( 78) 19 Ag 0.002121( 19) 0.001007( 49) -0.000176( 79) 20 Ag 0.004946( 20) 0.000510( 50) 0.002114( 80) 21 Ag -0.004946( 21) 0.000510( 51) 0.002114( 81) 22 Ag -0.002121( 22) 0.001007( 52) -0.000176( 82) 23 Ag 0.002121( 23) -0.001007( 53) -0.000176( 83) 24 Ag 0.004946( 24) -0.000510( 54) 0.002114( 84) 25 Ag -0.004946( 25) -0.000510( 55) 0.002114( 85) 26 Ag -0.002121( 26) -0.001007( 56) -0.000176( 86) 27 Ag 0.001819( 27) 0.000630( 57) -0.000572( 87) 28 Ag 0.003524( 28) 0.003218( 58) -0.001192( 88) 29 Ag -0.003524( 29) 0.003218( 59) -0.001192( 89) 30 Ag -0.001819( 30) 0.000630( 60) -0.000572( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007072760 RMS 0.002464728 Leave Link 716 at Wed Jul 30 21:45:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 47 49 50 51 48 52 53 Trust test= 4.28D-01 RLast= 4.87D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.05425 x 0.87501 0.69394 b -0.15444 -0.07104 0.30192 y -2.16917 -1.53601 0.17534 3.88544 d -0.80301 -0.43150 0.01019 1.04027 0.60377 c 1.20228 0.79261 -0.09485 -2.16587 -0.54814 c c 1.26978 Eigenvalues --- 0.00615 0.12971 0.21578 0.32752 0.71817 Eigenvalues --- 7.41177 RFO step: Lambda=-1.61181227D-06. Quartic linear search produced a step of -0.36336. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89836 0.00044 -0.00109 0.00044 -0.00065 2.89771 x 4.17996 0.00035 0.01033 0.00193 0.01226 4.19222 b 5.89984 0.00000 -0.00054 0.00018 -0.00036 5.89948 y 8.34959 -0.00085 0.00962 0.00447 0.01409 8.36368 d 8.77234 -0.00037 -0.00096 -0.00082 -0.00177 8.77057 c 12.44563 0.00070 0.01057 0.00617 0.01674 12.46237 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.016740 0.001800 NO RMS Displacement 0.010269 0.001200 NO Predicted change in Energy=-2.182238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 21:46:28 2008, MaxMem= 1009254400 cpu: 26.4 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533403 -1.533403 2.218427 3 3 Ag 0 -1.533403 1.533403 2.218427 4 4 Ag 0 1.533403 -1.533403 2.218427 5 5 Ag 0 1.533403 1.533403 2.218427 6 6 Ag 0 -3.121870 -3.121870 4.425870 7 7 Ag 0 -3.121870 0.000000 4.425870 8 8 Ag 0 -3.121870 3.121870 4.425870 9 9 Ag 0 0.000000 -3.121870 4.425870 10 10 Ag 0 0.000000 0.000000 4.425870 11 11 Ag 0 0.000000 3.121870 4.425870 12 12 Ag 0 3.121870 -3.121870 4.425870 13 13 Ag 0 3.121870 0.000000 4.425870 14 14 Ag 0 3.121870 3.121870 4.425870 15 15 Ag 0 -4.641184 -4.641184 6.594801 16 16 Ag 0 -1.533403 -4.641184 6.594801 17 17 Ag 0 1.533403 -4.641184 6.594801 18 18 Ag 0 4.641184 -4.641184 6.594801 19 19 Ag 0 -4.641184 -1.533403 6.594801 20 20 Ag 0 -1.533403 -1.533403 6.594801 21 21 Ag 0 1.533403 -1.533403 6.594801 22 22 Ag 0 4.641184 -1.533403 6.594801 23 23 Ag 0 -4.641184 1.533403 6.594801 24 24 Ag 0 -1.533403 1.533403 6.594801 25 25 Ag 0 1.533403 1.533403 6.594801 26 26 Ag 0 4.641184 1.533403 6.594801 27 27 Ag 0 -4.641184 4.641184 6.594801 28 28 Ag 0 -1.533403 4.641184 6.594801 29 29 Ag 0 1.533403 4.641184 6.594801 30 30 Ag 0 4.641184 4.641184 6.594801 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533403 -1.533403 2.218427 3 47 10471001 -1.533403 1.533403 2.218427 4 47 10471001 1.533403 -1.533403 2.218427 5 47 10471001 1.533403 1.533403 2.218427 6 47 10471001 -3.121870 -3.121870 4.425870 7 47 10471001 -3.121870 0.000000 4.425870 8 47 10471001 -3.121870 3.121870 4.425870 9 47 10471001 0.000000 -3.121870 4.425870 10 47 10471001 0.000000 0.000000 4.425870 11 47 10471001 0.000000 3.121870 4.425870 12 47 10471001 3.121870 -3.121870 4.425870 13 47 10471001 3.121870 0.000000 4.425870 14 47 10471001 3.121870 3.121870 4.425870 15 47 10471001 -4.641184 -4.641184 6.594801 16 47 10471001 -1.533403 -4.641184 6.594801 17 47 10471001 1.533403 -4.641184 6.594801 18 47 10471001 4.641184 -4.641184 6.594801 19 47 10471001 -4.641184 -1.533403 6.594801 20 47 10471001 -1.533403 -1.533403 6.594801 21 47 10471001 1.533403 -1.533403 6.594801 22 47 10471001 4.641184 -1.533403 6.594801 23 47 10471001 -4.641184 1.533403 6.594801 24 47 10471001 -1.533403 1.533403 6.594801 25 47 10471001 1.533403 1.533403 6.594801 26 47 10471001 4.641184 1.533403 6.594801 27 47 10471001 -4.641184 4.641184 6.594801 28 47 10471001 -1.533403 4.641184 6.594801 29 47 10471001 1.533403 4.641184 6.594801 30 47 10471001 4.641184 4.641184 6.594801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.102269 0.000000 3 Ag 3.102269 3.066806 0.000000 4 Ag 3.102269 3.066806 4.337119 0.000000 5 Ag 3.102269 4.337119 3.066806 3.066806 0.000000 6 Ag 6.251437 3.149485 5.391437 5.391437 6.943770 7 Ag 5.416123 3.122075 3.122075 5.375471 5.375471 8 Ag 6.251437 5.391437 3.149485 6.943770 5.391437 9 Ag 5.416123 3.122075 5.375471 3.122075 5.375471 10 Ag 4.425870 3.094423 3.094423 3.094423 3.094423 11 Ag 5.416123 5.375471 3.122075 5.375471 3.122075 12 Ag 6.251437 5.391437 6.943770 3.149485 5.391437 13 Ag 5.416123 5.375471 5.375471 3.122075 3.122075 14 Ag 6.251437 6.943770 5.391437 5.391437 3.149485 15 Ag 9.304439 6.202359 8.181472 8.181472 9.767482 16 Ag 8.208734 5.367583 7.568235 6.181929 8.165995 17 Ag 8.208734 6.181929 8.165995 5.367583 7.568235 18 Ag 9.304439 8.181472 9.767482 6.202359 8.181472 19 Ag 8.208734 5.367583 6.181929 7.568235 8.165995 20 Ag 6.942194 4.376374 5.343964 5.343964 6.161432 21 Ag 6.942194 5.343964 6.161432 4.376374 5.343964 22 Ag 8.208734 7.568235 8.165995 5.367583 6.181929 23 Ag 8.208734 6.181929 5.367583 8.165995 7.568235 24 Ag 6.942194 5.343964 4.376374 6.161432 5.343964 25 Ag 6.942194 6.161432 5.343964 5.343964 4.376374 26 Ag 8.208734 8.165995 7.568235 6.181929 5.367583 27 Ag 9.304439 8.181472 6.202359 9.767482 8.181472 28 Ag 8.208734 7.568235 5.367583 8.165995 6.181929 29 Ag 8.208734 8.165995 6.181929 7.568235 5.367583 30 Ag 9.304439 9.767482 8.181472 8.181472 6.202359 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121870 0.000000 8 Ag 6.243740 3.121870 0.000000 9 Ag 3.121870 4.414991 6.980713 0.000000 10 Ag 4.414991 3.121870 4.414991 3.121870 0.000000 11 Ag 6.980713 4.414991 3.121870 6.243740 3.121870 12 Ag 6.243740 6.980713 8.829982 3.121870 4.414991 13 Ag 6.980713 6.243740 6.980713 4.414991 3.121870 14 Ag 8.829982 6.980713 6.243740 6.980713 4.414991 15 Ag 3.053014 5.343517 8.202292 5.343517 6.912702 16 Ag 3.088010 5.363589 8.215382 3.060050 5.347540 17 Ag 5.355758 6.922169 9.308106 3.060050 5.347540 18 Ag 8.202292 9.301068 11.190813 5.343517 6.912702 19 Ag 3.088010 3.060050 5.355758 5.363589 5.347540 20 Ag 3.122614 3.094966 5.375784 3.094966 3.067070 21 Ag 5.375784 5.359772 6.931623 3.094966 3.067070 22 Ag 8.215382 8.204913 9.308106 5.363589 5.347540 23 Ag 5.355758 3.060050 3.088010 6.922169 5.347540 24 Ag 5.375784 3.094966 3.122614 5.359772 3.067070 25 Ag 6.931623 5.359772 5.375784 5.359772 3.067070 26 Ag 9.308106 8.204913 8.215382 6.922169 5.347540 27 Ag 8.202292 5.343517 3.053014 9.301068 6.912702 28 Ag 8.215382 5.363589 3.088010 8.204913 5.347540 29 Ag 9.308106 6.922169 5.355758 8.204913 5.347540 30 Ag 11.190813 9.301068 8.202292 9.301068 6.912702 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.980713 0.000000 13 Ag 4.414991 3.121870 0.000000 14 Ag 3.121870 6.243740 3.121870 0.000000 15 Ag 9.301068 8.202292 9.301068 11.190813 0.000000 16 Ag 8.204913 5.355758 6.922169 9.308106 3.107781 17 Ag 8.204913 3.088010 5.363589 8.215382 6.174588 18 Ag 9.301068 3.053014 5.343517 8.202292 9.282369 19 Ag 6.922169 8.215382 8.204913 9.308106 3.107781 20 Ag 5.359772 5.375784 5.359772 6.931623 4.395066 21 Ag 5.359772 3.122614 3.094966 5.375784 6.912585 22 Ag 6.922169 3.088010 3.060050 5.355758 9.788803 23 Ag 5.363589 9.308106 8.204913 8.215382 6.174588 24 Ag 3.094966 6.931623 5.359772 5.375784 6.912585 25 Ag 3.094966 5.375784 3.094966 3.122614 8.732185 26 Ag 5.363589 5.355758 3.060050 3.088010 11.148448 27 Ag 5.343517 11.190813 9.301068 8.202292 9.282369 28 Ag 3.060050 9.308106 6.922169 5.355758 9.788803 29 Ag 3.060050 8.215382 5.363589 3.088010 11.148448 30 Ag 5.343517 8.202292 5.343517 3.053014 13.127252 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066806 0.000000 18 Ag 6.174588 3.107781 0.000000 19 Ag 4.395066 6.912585 9.788803 0.000000 20 Ag 3.107781 4.366189 6.912585 3.107781 0.000000 21 Ag 4.366189 3.107781 4.395066 6.174588 3.066806 22 Ag 6.912585 4.395066 3.107781 9.282369 6.174588 23 Ag 6.912585 8.732185 11.148448 3.066806 4.366189 24 Ag 6.174588 6.894261 8.732185 4.366189 3.066806 25 Ag 6.894261 6.174588 6.912585 6.894261 4.337119 26 Ag 8.732185 6.912585 6.174588 9.775872 6.894261 27 Ag 9.788803 11.148448 13.127252 6.174588 6.912585 28 Ag 9.282369 9.775872 11.148448 6.912585 6.174588 29 Ag 9.775872 9.282369 9.788803 8.732185 6.894261 30 Ag 11.148448 9.788803 9.282369 11.148448 8.732185 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107781 0.000000 23 Ag 6.894261 9.775872 0.000000 24 Ag 4.337119 6.894261 3.107781 0.000000 25 Ag 3.066806 4.366189 6.174588 3.066806 0.000000 26 Ag 4.366189 3.066806 9.282369 6.174588 3.107781 27 Ag 8.732185 11.148448 3.107781 4.395066 6.912585 28 Ag 6.894261 8.732185 4.395066 3.107781 4.366189 29 Ag 6.174588 6.912585 6.912585 4.366189 3.107781 30 Ag 6.912585 6.174588 9.788803 6.912585 4.395066 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788803 0.000000 28 Ag 6.912585 3.107781 0.000000 29 Ag 4.395066 6.174588 3.066806 0.000000 30 Ag 3.107781 9.282369 6.174588 3.107781 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.140778 2 47 10471001 1.533403 1.533403 2.922351 3 47 10471001 -1.533403 1.533403 2.922351 4 47 10471001 1.533403 -1.533403 2.922351 5 47 10471001 -1.533403 -1.533403 2.922351 6 47 10471001 3.121870 3.121870 0.714909 7 47 10471001 0.000000 3.121870 0.714909 8 47 10471001 -3.121870 3.121870 0.714909 9 47 10471001 3.121870 0.000000 0.714909 10 47 10471001 0.000000 0.000000 0.714909 11 47 10471001 -3.121870 0.000000 0.714909 12 47 10471001 3.121870 -3.121870 0.714909 13 47 10471001 0.000000 -3.121870 0.714909 14 47 10471001 -3.121870 -3.121870 0.714909 15 47 10471001 4.641184 4.641184 -1.454023 16 47 10471001 4.641184 1.533403 -1.454023 17 47 10471001 4.641184 -1.533403 -1.454023 18 47 10471001 4.641184 -4.641184 -1.454023 19 47 10471001 1.533403 4.641184 -1.454023 20 47 10471001 1.533403 1.533403 -1.454023 21 47 10471001 1.533403 -1.533403 -1.454023 22 47 10471001 1.533403 -4.641184 -1.454023 23 47 10471001 -1.533403 4.641184 -1.454023 24 47 10471001 -1.533403 1.533403 -1.454023 25 47 10471001 -1.533403 -1.533403 -1.454023 26 47 10471001 -1.533403 -4.641184 -1.454023 27 47 10471001 -4.641184 4.641184 -1.454023 28 47 10471001 -4.641184 1.533403 -1.454023 29 47 10471001 -4.641184 -1.533403 -1.454023 30 47 10471001 -4.641184 -4.641184 -1.454023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132037 0.0132037 0.0091256 Leave Link 202 at Wed Jul 30 21:46:39 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15852.7217576389 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 21:46:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 21:48:18 2008, MaxMem= 1009254400 cpu: 151.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 21:48:29 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Wed Jul 30 21:48:52 2008, MaxMem= 1009254400 cpu: 22.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28377233533 DIIS: error= 1.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28377233533 IErMin= 1 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.66D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=1.14D-02 OVMax= 4.71D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 4.24D-05 CP: 1.00D+00 E= -4347.28377405677 Delta-E= -0.000001721437 Rises=F Damp=F DIIS: error= 8.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28377405677 IErMin= 2 ErrMin= 8.51D-06 ErrMax= 8.51D-06 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.101D+01 Coeff: -0.122D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=4.88D-04 DE=-1.72D-06 OVMax= 2.04D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 5.38D-06 CP: 1.00D+00 1.01D+00 E= -4347.28377418415 Delta-E= -0.000000127384 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28377418415 IErMin= 2 ErrMin= 8.51D-06 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 4.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.425D+00 0.592D+00 Coeff: -0.176D-01 0.425D+00 0.592D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.46D-04 DE=-1.27D-07 OVMax= 9.95D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.01D+00 9.48D-01 E= -4347.28377426511 Delta-E= -0.000000080960 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28377426511 IErMin= 4 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 2.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.128D+00 0.151D+00 0.977D+00 Coeff: 0.106D-03-0.128D+00 0.151D+00 0.977D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.49D-04 DE=-8.10D-08 OVMax= 9.56D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 1.00D+00 1.01D+00 1.08D+00 1.02D+00 E= -4347.28377428537 Delta-E= -0.000000020256 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28377428537 IErMin= 5 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 6.72D-10 BMatP= 3.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.102D+00-0.720D-01 0.250D+00 0.921D+00 Coeff: 0.260D-02-0.102D+00-0.720D-01 0.250D+00 0.921D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=5.60D-05 DE=-2.03D-08 OVMax= 6.52D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.01D+00 1.11D+00 1.17D+00 1.34D+00 E= -4347.28377429116 Delta-E= -0.000000005792 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28377429116 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 6.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.546D-01-0.111D-01-0.259D+00-0.249D+00 0.146D+01 Coeff: -0.508D-03 0.546D-01-0.111D-01-0.259D+00-0.249D+00 0.146D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=4.84D-05 DE=-5.79D-09 OVMax= 8.13D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.01D+00 1.08D+00 1.22D+00 1.75D+00 CP: 2.02D+00 E= -4347.28377429045 Delta-E= 0.000000000709 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4347.28377429116 IErMin= 7 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-03 0.386D-01 0.225D-01-0.112D+00-0.292D+00 0.197D+00 Coeff-Com: 0.115D+01 Coeff: -0.775D-03 0.386D-01 0.225D-01-0.112D+00-0.292D+00 0.197D+00 Coeff: 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=4.94D-05 DE= 7.09D-10 OVMax= 5.90D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.01D+00 1.07D+00 1.24D+00 1.94D+00 CP: 2.84D+00 1.88D+00 E= -4347.28377428476 Delta-E= 0.000000005693 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -4347.28377429116 IErMin= 8 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.350D-01 0.302D-02 0.156D+00 0.147D+00-0.717D+00 Coeff-Com: -0.117D+00 0.156D+01 Coeff: 0.435D-03-0.350D-01 0.302D-02 0.156D+00 0.147D+00-0.717D+00 Coeff: -0.117D+00 0.156D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.76D-05 DE= 5.69D-09 OVMax= 6.16D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.01D+00 1.06D+00 1.27D+00 2.03D+00 CP: 3.00D+00 2.97D+00 2.00D+00 E= -4347.28377428424 Delta-E= 0.000000000517 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -4347.28377429116 IErMin= 9 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.223D-01-0.679D-02 0.827D-01 0.132D+00-0.285D+00 Coeff-Com: -0.402D+00 0.572D+00 0.929D+00 Coeff: 0.364D-03-0.223D-01-0.679D-02 0.827D-01 0.132D+00-0.285D+00 Coeff: -0.402D+00 0.572D+00 0.929D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.62D-05 DE= 5.17D-10 OVMax= 2.69D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 9.54D-08 CP: 1.00D+00 1.01D+00 1.05D+00 1.28D+00 2.07D+00 CP: 3.00D+00 3.00D+00 2.76D+00 1.56D+00 E= -4347.28377428164 Delta-E= 0.000000002598 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 6 EnMin= -4347.28377429116 IErMin=10 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-05 0.568D-02-0.387D-02-0.349D-01-0.119D-01 0.207D+00 Coeff-Com: -0.103D+00-0.477D+00 0.314D+00 0.110D+01 Coeff: -0.925D-05 0.568D-02-0.387D-02-0.349D-01-0.119D-01 0.207D+00 Coeff: -0.103D+00-0.477D+00 0.314D+00 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.57D-05 DE= 2.60D-09 OVMax= 2.04D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 3.87D-08 CP: 1.00D+00 1.01D+00 1.05D+00 1.29D+00 2.08D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.93D+00 1.73D+00 E= -4347.28377428452 Delta-E= -0.000000002870 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 6 EnMin= -4347.28377429116 IErMin=11 ErrMin= 6.37D-08 ErrMax= 6.37D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.723D-02 0.206D-02-0.283D-01-0.371D-01 0.843D-01 Coeff-Com: 0.132D+00-0.196D+00-0.335D+00 0.104D+00 0.127D+01 Coeff: -0.113D-03 0.723D-02 0.206D-02-0.283D-01-0.371D-01 0.843D-01 Coeff: 0.132D+00-0.196D+00-0.335D+00 0.104D+00 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=7.35D-06 DE=-2.87D-09 OVMax= 1.10D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.01D+00 1.05D+00 1.30D+00 2.09D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.11D+00 2.17D+00 CP: 1.65D+00 E= -4347.28377428455 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 6 EnMin= -4347.28377429116 IErMin=12 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04-0.556D-03 0.103D-02 0.540D-02-0.616D-03-0.387D-01 Coeff-Com: 0.342D-01 0.969D-01-0.117D+00-0.236D+00 0.132D+00 0.112D+01 Coeff: -0.135D-04-0.556D-03 0.103D-02 0.540D-02-0.616D-03-0.387D-01 Coeff: 0.342D-01 0.969D-01-0.117D+00-0.236D+00 0.132D+00 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.69D-06 DE=-3.27D-11 OVMax= 3.41D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 6.67D-09 CP: 1.00D+00 1.01D+00 1.05D+00 1.30D+00 2.09D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.15D+00 2.31D+00 CP: 1.94D+00 1.45D+00 E= -4347.28377426937 Delta-E= 0.000000015174 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 6 EnMin= -4347.28377429116 IErMin=13 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 6.05D-14 BMatP= 2.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-04-0.192D-02-0.519D-03 0.743D-02 0.994D-02-0.234D-01 Coeff-Com: -0.328D-01 0.561D-01 0.736D-01-0.393D-01-0.332D+00 0.892D-01 Coeff-Com: 0.119D+01 Coeff: 0.302D-04-0.192D-02-0.519D-03 0.743D-02 0.994D-02-0.234D-01 Coeff: -0.328D-01 0.561D-01 0.736D-01-0.393D-01-0.332D+00 0.892D-01 Coeff: 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.20D-06 DE= 1.52D-08 OVMax= 1.63D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 3.30D-09 CP: 1.00D+00 1.01D+00 1.05D+00 1.30D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.17D+00 2.38D+00 CP: 2.07D+00 1.72D+00 1.69D+00 E= -4347.28377424129 Delta-E= 0.000000028082 Rises=F Damp=F DIIS: error= 7.05D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 6 EnMin= -4347.28377429116 IErMin=14 ErrMin= 7.05D-09 ErrMax= 7.05D-09 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 6.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-05 0.211D-03-0.299D-03-0.175D-02 0.443D-04 0.115D-01 Coeff-Com: -0.769D-02-0.300D-01 0.361D-01 0.731D-01-0.488D-01-0.305D+00 Coeff-Com: 0.334D-01 0.124D+01 Coeff: 0.305D-05 0.211D-03-0.299D-03-0.175D-02 0.443D-04 0.115D-01 Coeff: -0.769D-02-0.300D-01 0.361D-01 0.731D-01-0.488D-01-0.305D+00 Coeff: 0.334D-01 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=4.54D-07 DE= 2.81D-08 OVMax= 7.43D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 1.94D-09 CP: 1.00D+00 1.01D+00 1.05D+00 1.30D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.16D+00 2.38D+00 CP: 2.10D+00 1.85D+00 2.20D+00 1.65D+00 E= -4347.28377420424 Delta-E= 0.000000037049 Rises=F Damp=F DIIS: error= 4.96D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 6 EnMin= -4347.28377429116 IErMin=15 ErrMin= 4.96D-09 ErrMax= 4.96D-09 EMaxC= 1.00D-01 BMatC= 4.52D-15 BMatP= 1.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.782D-03 0.729D-04-0.319D-02-0.369D-02 0.125D-01 Coeff-Com: 0.814D-02-0.289D-01-0.120D-01 0.285D-01 0.922D-01-0.922D-01 Coeff-Com: -0.363D+00 0.213D+00 0.115D+01 Coeff: -0.115D-04 0.782D-03 0.729D-04-0.319D-02-0.369D-02 0.125D-01 Coeff: 0.814D-02-0.289D-01-0.120D-01 0.285D-01 0.922D-01-0.922D-01 Coeff: -0.363D+00 0.213D+00 0.115D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=2.14D-07 DE= 3.70D-08 OVMax= 4.29D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.89D-09 CP: 1.00D+00 1.01D+00 1.05D+00 1.30D+00 2.10D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.15D+00 2.38D+00 CP: 2.12D+00 1.92D+00 2.41D+00 2.00D+00 1.44D+00 E= -4347.28377427600 Delta-E= -0.000000071755 Rises=F Damp=F DIIS: error= 1.82D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin= 6 EnMin= -4347.28377429116 IErMin=16 ErrMin= 1.82D-09 ErrMax= 1.82D-09 EMaxC= 1.00D-01 BMatC= 8.11D-16 BMatP= 4.52D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.96D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.712D-04 0.345D-04 0.387D-03 0.212D-03-0.212D-02 0.310D-03 Coeff-Com: 0.566D-02-0.321D-02-0.135D-01 0.364D-02 0.462D-01 0.257D-01 Coeff-Com: -0.198D+00-0.118D+00 0.125D+01 Coeff: -0.712D-04 0.345D-04 0.387D-03 0.212D-03-0.212D-02 0.310D-03 Coeff: 0.566D-02-0.321D-02-0.135D-01 0.364D-02 0.462D-01 0.257D-01 Coeff: -0.198D+00-0.118D+00 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=1.32D-07 DE=-7.18D-08 OVMax= 1.36D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377428 A.U. after 16 cycles Convg = 0.3040D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004306452D+03 PE=-4.113409460441D+04 EE= 1.929908476604D+04 Leave Link 502 at Wed Jul 30 23:06:47 2008, MaxMem= 1009254400 cpu: 9277.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 30 23:09:01 2008, MaxMem= 1009254400 cpu: 240.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 30 23:09:15 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Jul 30 23:29:33 2008, MaxMem= 1009254400 cpu: 2402.8 (Enter /share/apps//g03/l716.exe) Dipole =-7.10542736D-13-1.70530257D-12-4.01802135D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000058739 2 47 -0.003015280 -0.007050055 0.000062938 3 47 -0.003015280 0.007050055 0.000062938 4 47 0.003015280 -0.007050055 0.000062938 5 47 0.003015280 0.007050055 0.000062938 6 47 0.000532570 0.000407993 -0.002274390 7 47 -0.000492960 0.000000000 0.000843701 8 47 0.000532570 -0.000407993 -0.002274390 9 47 0.000000000 -0.001300223 0.000627824 10 47 0.000000000 0.000000000 0.005426452 11 47 0.000000000 0.001300223 0.000627824 12 47 -0.000532570 0.000407993 -0.002274390 13 47 0.000492960 0.000000000 0.000843701 14 47 -0.000532570 -0.000407993 -0.002274390 15 47 0.001807337 -0.000637727 -0.000571593 16 47 0.003519656 -0.003219297 -0.001211578 17 47 -0.003519656 -0.003219297 -0.001211578 18 47 -0.001807337 -0.000637727 -0.000571593 19 47 0.002121492 0.000994881 -0.000194101 20 47 0.004946656 0.000503872 0.002081663 21 47 -0.004946656 0.000503872 0.002081663 22 47 -0.002121492 0.000994881 -0.000194101 23 47 0.002121492 -0.000994881 -0.000194101 24 47 0.004946656 -0.000503872 0.002081663 25 47 -0.004946656 -0.000503872 0.002081663 26 47 -0.002121492 -0.000994881 -0.000194101 27 47 0.001807337 0.000637727 -0.000571593 28 47 0.003519656 0.003219297 -0.001211578 29 47 -0.003519656 0.003219297 -0.001211578 30 47 -0.001807337 0.000637727 -0.000571593 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050055 RMS 0.002459528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000059( 61) 2 Ag -0.003015( 2) -0.007050( 32) 0.000063( 62) 3 Ag -0.003015( 3) 0.007050( 33) 0.000063( 63) 4 Ag 0.003015( 4) -0.007050( 34) 0.000063( 64) 5 Ag 0.003015( 5) 0.007050( 35) 0.000063( 65) 6 Ag 0.000533( 6) 0.000408( 36) -0.002274( 66) 7 Ag -0.000493( 7) 0.000000( 37) 0.000844( 67) 8 Ag 0.000533( 8) -0.000408( 38) -0.002274( 68) 9 Ag 0.000000( 9) -0.001300( 39) 0.000628( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005426( 70) 11 Ag 0.000000( 11) 0.001300( 41) 0.000628( 71) 12 Ag -0.000533( 12) 0.000408( 42) -0.002274( 72) 13 Ag 0.000493( 13) 0.000000( 43) 0.000844( 73) 14 Ag -0.000533( 14) -0.000408( 44) -0.002274( 74) 15 Ag 0.001807( 15) -0.000638( 45) -0.000572( 75) 16 Ag 0.003520( 16) -0.003219( 46) -0.001212( 76) 17 Ag -0.003520( 17) -0.003219( 47) -0.001212( 77) 18 Ag -0.001807( 18) -0.000638( 48) -0.000572( 78) 19 Ag 0.002121( 19) 0.000995( 49) -0.000194( 79) 20 Ag 0.004947( 20) 0.000504( 50) 0.002082( 80) 21 Ag -0.004947( 21) 0.000504( 51) 0.002082( 81) 22 Ag -0.002121( 22) 0.000995( 52) -0.000194( 82) 23 Ag 0.002121( 23) -0.000995( 53) -0.000194( 83) 24 Ag 0.004947( 24) -0.000504( 54) 0.002082( 84) 25 Ag -0.004947( 25) -0.000504( 55) 0.002082( 85) 26 Ag -0.002121( 26) -0.000995( 56) -0.000194( 86) 27 Ag 0.001807( 27) 0.000638( 57) -0.000572( 87) 28 Ag 0.003520( 28) 0.003219( 58) -0.001212( 88) 29 Ag -0.003520( 29) 0.003219( 59) -0.001212( 89) 30 Ag -0.001807( 30) 0.000638( 60) -0.000572( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007050055 RMS 0.002459528 Leave Link 716 at Wed Jul 30 23:29:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 49 50 51 48 52 53 54 Trust test= 1.03D+00 RLast= 2.52D-02 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.05316 x 0.87942 0.70362 b -0.15373 -0.07502 0.28815 y -2.16952 -1.54268 0.18156 3.88800 d -0.80035 -0.42943 0.00800 1.03939 0.60465 c 1.19756 0.78905 -0.09636 -2.16024 -0.54824 c c 1.26645 Eigenvalues --- 0.00598 0.13922 0.21048 0.32083 0.71664 Eigenvalues --- 7.41088 RFO step: Lambda=-3.02824959D-07. Quartic linear search produced a step of 0.02973. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89771 0.00040 -0.00002 -0.00014 -0.00016 2.89755 x 4.19222 0.00025 0.00036 -0.00110 -0.00074 4.19149 b 5.89948 -0.00018 -0.00001 -0.00061 -0.00063 5.89885 y 8.36368 -0.00073 0.00042 -0.00101 -0.00059 8.36309 d 8.77057 -0.00029 -0.00005 -0.00043 -0.00049 8.77008 c 12.46237 0.00042 0.00050 -0.00081 -0.00031 12.46205 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-1.445373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 30 23:30:04 2008, MaxMem= 1009254400 cpu: 16.2 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533319 -1.533319 2.218038 3 3 Ag 0 -1.533319 1.533319 2.218038 4 4 Ag 0 1.533319 -1.533319 2.218038 5 5 Ag 0 1.533319 1.533319 2.218038 6 6 Ag 0 -3.121539 -3.121539 4.425558 7 7 Ag 0 -3.121539 0.000000 4.425558 8 8 Ag 0 -3.121539 3.121539 4.425558 9 9 Ag 0 0.000000 -3.121539 4.425558 10 10 Ag 0 0.000000 0.000000 4.425558 11 11 Ag 0 0.000000 3.121539 4.425558 12 12 Ag 0 3.121539 -3.121539 4.425558 13 13 Ag 0 3.121539 0.000000 4.425558 14 14 Ag 0 3.121539 3.121539 4.425558 15 15 Ag 0 -4.640926 -4.640926 6.594635 16 16 Ag 0 -1.533319 -4.640926 6.594635 17 17 Ag 0 1.533319 -4.640926 6.594635 18 18 Ag 0 4.640926 -4.640926 6.594635 19 19 Ag 0 -4.640926 -1.533319 6.594635 20 20 Ag 0 -1.533319 -1.533319 6.594635 21 21 Ag 0 1.533319 -1.533319 6.594635 22 22 Ag 0 4.640926 -1.533319 6.594635 23 23 Ag 0 -4.640926 1.533319 6.594635 24 24 Ag 0 -1.533319 1.533319 6.594635 25 25 Ag 0 1.533319 1.533319 6.594635 26 26 Ag 0 4.640926 1.533319 6.594635 27 27 Ag 0 -4.640926 4.640926 6.594635 28 28 Ag 0 -1.533319 4.640926 6.594635 29 29 Ag 0 1.533319 4.640926 6.594635 30 30 Ag 0 4.640926 4.640926 6.594635 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533319 -1.533319 2.218038 3 47 10471001 -1.533319 1.533319 2.218038 4 47 10471001 1.533319 -1.533319 2.218038 5 47 10471001 1.533319 1.533319 2.218038 6 47 10471001 -3.121539 -3.121539 4.425558 7 47 10471001 -3.121539 0.000000 4.425558 8 47 10471001 -3.121539 3.121539 4.425558 9 47 10471001 0.000000 -3.121539 4.425558 10 47 10471001 0.000000 0.000000 4.425558 11 47 10471001 0.000000 3.121539 4.425558 12 47 10471001 3.121539 -3.121539 4.425558 13 47 10471001 3.121539 0.000000 4.425558 14 47 10471001 3.121539 3.121539 4.425558 15 47 10471001 -4.640926 -4.640926 6.594635 16 47 10471001 -1.533319 -4.640926 6.594635 17 47 10471001 1.533319 -4.640926 6.594635 18 47 10471001 4.640926 -4.640926 6.594635 19 47 10471001 -4.640926 -1.533319 6.594635 20 47 10471001 -1.533319 -1.533319 6.594635 21 47 10471001 1.533319 -1.533319 6.594635 22 47 10471001 4.640926 -1.533319 6.594635 23 47 10471001 -4.640926 1.533319 6.594635 24 47 10471001 -1.533319 1.533319 6.594635 25 47 10471001 1.533319 1.533319 6.594635 26 47 10471001 4.640926 1.533319 6.594635 27 47 10471001 -4.640926 4.640926 6.594635 28 47 10471001 -1.533319 4.640926 6.594635 29 47 10471001 1.533319 4.640926 6.594635 30 47 10471001 4.640926 4.640926 6.594635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.101907 0.000000 3 Ag 3.101907 3.066638 0.000000 4 Ag 3.101907 3.066638 4.336881 0.000000 5 Ag 3.101907 4.336881 3.066638 3.066638 0.000000 6 Ag 6.250886 3.149290 5.391038 5.391038 6.943237 7 Ag 5.415678 3.121963 3.121963 5.375120 5.375120 8 Ag 6.250886 5.391038 3.149290 6.943237 5.391038 9 Ag 5.415678 3.121963 5.375120 3.121963 5.375120 10 Ag 4.425558 3.094394 3.094394 3.094394 3.094394 11 Ag 5.415678 5.375120 3.121963 5.375120 3.121963 12 Ag 6.250886 5.391038 6.943237 3.149290 5.391038 13 Ag 5.415678 5.375120 5.375120 3.121963 3.121963 14 Ag 6.250886 6.943237 5.391038 5.391038 3.149290 15 Ag 9.304064 6.202342 8.181267 8.181267 9.767149 16 Ag 8.208439 5.367664 7.568084 6.181916 8.165792 17 Ag 8.208439 6.181916 8.165792 5.367664 7.568084 18 Ag 9.304064 8.181267 9.767149 6.202342 8.181267 19 Ag 8.208439 5.367664 6.181916 7.568084 8.165792 20 Ag 6.941998 4.376596 5.344049 5.344049 6.161422 21 Ag 6.941998 5.344049 6.161422 4.376596 5.344049 22 Ag 8.208439 7.568084 8.165792 5.367664 6.181916 23 Ag 8.208439 6.181916 5.367664 8.165792 7.568084 24 Ag 6.941998 5.344049 4.376596 6.161422 5.344049 25 Ag 6.941998 6.161422 5.344049 5.344049 4.376596 26 Ag 8.208439 8.165792 7.568084 6.181916 5.367664 27 Ag 9.304064 8.181267 6.202342 9.767149 8.181267 28 Ag 8.208439 7.568084 5.367664 8.165792 6.181916 29 Ag 8.208439 8.165792 6.181916 7.568084 5.367664 30 Ag 9.304064 9.767149 8.181267 8.181267 6.202342 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121539 0.000000 8 Ag 6.243078 3.121539 0.000000 9 Ag 3.121539 4.414523 6.979973 0.000000 10 Ag 4.414523 3.121539 4.414523 3.121539 0.000000 11 Ag 6.979973 4.414523 3.121539 6.243078 3.121539 12 Ag 6.243078 6.979973 8.829046 3.121539 4.414523 13 Ag 6.979973 6.243078 6.979973 4.414523 3.121539 14 Ag 8.829046 6.979973 6.243078 6.979973 4.414523 15 Ag 3.053190 5.343372 8.201786 5.343372 6.912401 16 Ag 3.088021 5.363351 8.214816 3.060147 5.347351 17 Ag 5.355477 6.921762 9.307441 3.060147 5.347351 18 Ag 8.201786 9.300482 11.190024 5.343372 6.912401 19 Ag 3.088021 3.060147 5.355477 5.363351 5.347351 20 Ag 3.122464 3.094899 5.375410 3.094899 3.067088 21 Ag 5.375410 5.359446 6.931111 3.094899 3.067088 22 Ag 8.214816 8.204379 9.307441 5.363351 5.347351 23 Ag 5.355477 3.060147 3.088021 6.921762 5.347351 24 Ag 5.375410 3.094899 3.122464 5.359446 3.067088 25 Ag 6.931111 5.359446 5.375410 5.359446 3.067088 26 Ag 9.307441 8.204379 8.214816 6.921762 5.347351 27 Ag 8.201786 5.343372 3.053190 9.300482 6.912401 28 Ag 8.214816 5.363351 3.088021 8.204379 5.347351 29 Ag 9.307441 6.921762 5.355477 8.204379 5.347351 30 Ag 11.190024 9.300482 8.201786 9.300482 6.912401 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979973 0.000000 13 Ag 4.414523 3.121539 0.000000 14 Ag 3.121539 6.243078 3.121539 0.000000 15 Ag 9.300482 8.201786 9.300482 11.190024 0.000000 16 Ag 8.204379 5.355477 6.921762 9.307441 3.107608 17 Ag 8.204379 3.088021 5.363351 8.214816 6.174245 18 Ag 9.300482 3.053190 5.343372 8.201786 9.281853 19 Ag 6.921762 8.214816 8.204379 9.307441 3.107608 20 Ag 5.359446 5.375410 5.359446 6.931111 4.394821 21 Ag 5.359446 3.122464 3.094899 5.375410 6.912202 22 Ag 6.921762 3.088021 3.060147 5.355477 9.788259 23 Ag 5.363351 9.307441 8.204379 8.214816 6.174245 24 Ag 3.094899 6.931111 5.359446 5.375410 6.912202 25 Ag 3.094899 5.375410 3.094899 3.122464 8.731701 26 Ag 5.363351 5.355477 3.060147 3.088021 11.147829 27 Ag 5.343372 11.190024 9.300482 8.201786 9.281853 28 Ag 3.060147 9.307441 6.921762 5.355477 9.788259 29 Ag 3.060147 8.214816 5.363351 3.088021 11.147829 30 Ag 5.343372 8.201786 5.343372 3.053190 13.126522 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066638 0.000000 18 Ag 6.174245 3.107608 0.000000 19 Ag 4.394821 6.912202 9.788259 0.000000 20 Ag 3.107608 4.365947 6.912202 3.107608 0.000000 21 Ag 4.365947 3.107608 4.394821 6.174245 3.066638 22 Ag 6.912202 4.394821 3.107608 9.281853 6.174245 23 Ag 6.912202 8.731701 11.147829 3.066638 4.365947 24 Ag 6.174245 6.893879 8.731701 4.365947 3.066638 25 Ag 6.893879 6.174245 6.912202 6.893879 4.336881 26 Ag 8.731701 6.912202 6.174245 9.775329 6.893879 27 Ag 9.788259 11.147829 13.126522 6.174245 6.912202 28 Ag 9.281853 9.775329 11.147829 6.912202 6.174245 29 Ag 9.775329 9.281853 9.788259 8.731701 6.893879 30 Ag 11.147829 9.788259 9.281853 11.147829 8.731701 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107608 0.000000 23 Ag 6.893879 9.775329 0.000000 24 Ag 4.336881 6.893879 3.107608 0.000000 25 Ag 3.066638 4.365947 6.174245 3.066638 0.000000 26 Ag 4.365947 3.066638 9.281853 6.174245 3.107608 27 Ag 8.731701 11.147829 3.107608 4.394821 6.912202 28 Ag 6.893879 8.731701 4.394821 3.107608 4.365947 29 Ag 6.174245 6.912202 6.912202 4.365947 3.107608 30 Ag 6.912202 6.174245 9.788259 6.912202 4.394821 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788259 0.000000 28 Ag 6.912202 3.107608 0.000000 29 Ag 4.394821 6.174245 3.066638 0.000000 30 Ag 3.107608 9.281853 6.174245 3.107608 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.140544 2 47 10471001 1.533319 1.533319 2.922506 3 47 10471001 -1.533319 1.533319 2.922506 4 47 10471001 1.533319 -1.533319 2.922506 5 47 10471001 -1.533319 -1.533319 2.922506 6 47 10471001 3.121539 3.121539 0.714986 7 47 10471001 0.000000 3.121539 0.714986 8 47 10471001 -3.121539 3.121539 0.714986 9 47 10471001 3.121539 0.000000 0.714986 10 47 10471001 0.000000 0.000000 0.714986 11 47 10471001 -3.121539 0.000000 0.714986 12 47 10471001 3.121539 -3.121539 0.714986 13 47 10471001 0.000000 -3.121539 0.714986 14 47 10471001 -3.121539 -3.121539 0.714986 15 47 10471001 4.640926 4.640926 -1.454090 16 47 10471001 4.640926 1.533319 -1.454090 17 47 10471001 4.640926 -1.533319 -1.454090 18 47 10471001 4.640926 -4.640926 -1.454090 19 47 10471001 1.533319 4.640926 -1.454090 20 47 10471001 1.533319 1.533319 -1.454090 21 47 10471001 1.533319 -1.533319 -1.454090 22 47 10471001 1.533319 -4.640926 -1.454090 23 47 10471001 -1.533319 4.640926 -1.454090 24 47 10471001 -1.533319 1.533319 -1.454090 25 47 10471001 -1.533319 -1.533319 -1.454090 26 47 10471001 -1.533319 -4.640926 -1.454090 27 47 10471001 -4.640926 4.640926 -1.454090 28 47 10471001 -4.640926 1.533319 -1.454090 29 47 10471001 -4.640926 -1.533319 -1.454090 30 47 10471001 -4.640926 -4.640926 -1.454090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132048 0.0132048 0.0091268 Leave Link 202 at Wed Jul 30 23:30:19 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15853.4437075612 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 30 23:30:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Wed Jul 30 23:31:56 2008, MaxMem= 1009254400 cpu: 149.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 30 23:32:07 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Leave Link 401 at Wed Jul 30 23:32:28 2008, MaxMem= 1009254400 cpu: 19.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28377447191 DIIS: error= 4.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28377447191 IErMin= 1 ErrMin= 4.90D-05 ErrMax= 4.90D-05 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 9.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=2.65D-03 OVMax= 5.84D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 8.90D-06 CP: 1.00D+00 E= -4347.28377452510 Delta-E= -0.000000053191 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28377452510 IErMin= 2 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 9.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.100D+01 Coeff: -0.180D-04 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=5.11D-04 DE=-5.32D-08 OVMax= 4.81D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 9.60D-01 E= -4347.28377452965 Delta-E= -0.000000004555 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 2 ErrMin= 1.73D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.457D+00 0.559D+00 Coeff: -0.162D-01 0.457D+00 0.559D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=2.84D-05 DE=-4.55D-09 OVMax= 1.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 9.66D-01 9.47D-01 E= -4347.28377451961 Delta-E= 0.000000010037 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 4 ErrMin= 5.09D-07 ErrMax= 5.09D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02-0.567D-01 0.120D+00 0.938D+00 Coeff: -0.171D-02-0.567D-01 0.120D+00 0.938D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.00D-05 DE= 1.00D-08 OVMax= 2.05D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 9.64D-01 1.05D+00 1.09D+00 E= -4347.28377452200 Delta-E= -0.000000002390 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 5 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-02-0.128D+00-0.130D+00 0.224D+00 0.103D+01 Coeff: 0.304D-02-0.128D+00-0.130D+00 0.224D+00 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=2.10D-05 DE=-2.39D-09 OVMax= 1.74D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 9.60D-01 1.09D+00 1.33D+00 1.56D+00 E= -4347.28377451577 Delta-E= 0.000000006239 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 6 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-04 0.267D-01-0.942D-02-0.165D+00-0.144D+00 0.129D+01 Coeff: 0.611D-04 0.267D-01-0.942D-02-0.165D+00-0.144D+00 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.93D-08 MaxDP=1.70D-05 DE= 6.24D-09 OVMax= 1.17D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 9.60D-01 1.07D+00 1.39D+00 2.03D+00 CP: 1.58D+00 E= -4347.28377451760 Delta-E= -0.000000001834 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 7 ErrMin= 7.18D-08 ErrMax= 7.18D-08 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 5.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-03 0.484D-01 0.379D-01-0.108D+00-0.349D+00 0.318D+00 Coeff-Com: 0.105D+01 Coeff: -0.939D-03 0.484D-01 0.379D-01-0.108D+00-0.349D+00 0.318D+00 Coeff: 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=8.69D-06 DE=-1.83D-09 OVMax= 7.12D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 9.61D-01 1.06D+00 1.42D+00 2.23D+00 CP: 2.01D+00 1.61D+00 E= -4347.28377451859 Delta-E= -0.000000000993 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 8 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 1.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.179D-01-0.725D-02 0.690D-01 0.985D-01-0.326D+00 Coeff-Com: -0.255D+00 0.144D+01 Coeff: 0.211D-03-0.179D-01-0.725D-02 0.690D-01 0.985D-01-0.326D+00 Coeff: -0.255D+00 0.144D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=7.88D-07 DE=-9.93D-10 OVMax= 4.14D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 6.96D-09 CP: 1.00D+00 9.61D-01 1.07D+00 1.43D+00 2.29D+00 CP: 2.16D+00 2.13D+00 1.67D+00 E= -4347.28377451471 Delta-E= 0.000000003885 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 3 EnMin= -4347.28377452965 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.179D-01-0.112D-01 0.527D-01 0.110D+00-0.195D+00 Coeff-Com: -0.352D+00 0.627D+00 0.786D+00 Coeff: 0.296D-03-0.179D-01-0.112D-01 0.527D-01 0.110D+00-0.195D+00 Coeff: -0.352D+00 0.627D+00 0.786D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=7.82D-07 DE= 3.89D-09 OVMax= 1.53D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 9.61D-01 1.07D+00 1.44D+00 2.31D+00 CP: 2.21D+00 2.25D+00 2.12D+00 1.31D+00 E= -4347.28377453526 Delta-E= -0.000000020551 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28377453526 IErMin=10 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.340D-02 0.938D-03-0.147D-01-0.177D-01 0.903D-01 Coeff-Com: 0.195D-01-0.366D+00 0.913D-01 0.119D+01 Coeff: -0.230D-04 0.340D-02 0.938D-03-0.147D-01-0.177D-01 0.903D-01 Coeff: 0.195D-01-0.366D+00 0.913D-01 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=5.43D-07 DE=-2.06D-08 OVMax= 1.27D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377454 A.U. after 10 cycles Convg = 0.6438D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004047177D+03 PE=-4.113553533548D+04 EE= 1.929980380621D+04 Leave Link 502 at Thu Jul 31 00:21:35 2008, MaxMem= 1009254400 cpu: 5841.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 00:23:49 2008, MaxMem= 1009254400 cpu: 244.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 00:24:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 00:44:26 2008, MaxMem= 1009254400 cpu: 2418.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.98427949D-12 2.47268872D-12-4.00996471D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000038556 2 47 -0.003019656 -0.007055892 0.000063054 3 47 -0.003019656 0.007055892 0.000063054 4 47 0.003019656 -0.007055892 0.000063054 5 47 0.003019656 0.007055892 0.000063054 6 47 0.000523715 0.000399376 -0.002273217 7 47 -0.000501736 0.000000000 0.000846491 8 47 0.000523715 -0.000399376 -0.002273217 9 47 0.000000000 -0.001307951 0.000630451 10 47 0.000000000 0.000000000 0.005428669 11 47 0.000000000 0.001307951 0.000630451 12 47 -0.000523715 0.000399376 -0.002273217 13 47 0.000501736 0.000000000 0.000846491 14 47 -0.000523715 -0.000399376 -0.002273217 15 47 0.001805711 -0.000639464 -0.000572621 16 47 0.003518636 -0.003221917 -0.001212152 17 47 -0.003518636 -0.003221917 -0.001212152 18 47 -0.001805711 -0.000639464 -0.000572621 19 47 0.002119952 0.000993140 -0.000195255 20 47 0.004945692 0.000504814 0.002084914 21 47 -0.004945692 0.000504814 0.002084914 22 47 -0.002119952 0.000993140 -0.000195255 23 47 0.002119952 -0.000993140 -0.000195255 24 47 0.004945692 -0.000504814 0.002084914 25 47 -0.004945691 -0.000504814 0.002084914 26 47 -0.002119952 -0.000993140 -0.000195255 27 47 0.001805711 0.000639464 -0.000572621 28 47 0.003518636 0.003221917 -0.001212152 29 47 -0.003518636 0.003221917 -0.001212152 30 47 -0.001805711 0.000639464 -0.000572621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055892 RMS 0.002460568 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000039( 61) 2 Ag -0.003020( 2) -0.007056( 32) 0.000063( 62) 3 Ag -0.003020( 3) 0.007056( 33) 0.000063( 63) 4 Ag 0.003020( 4) -0.007056( 34) 0.000063( 64) 5 Ag 0.003020( 5) 0.007056( 35) 0.000063( 65) 6 Ag 0.000524( 6) 0.000399( 36) -0.002273( 66) 7 Ag -0.000502( 7) 0.000000( 37) 0.000846( 67) 8 Ag 0.000524( 8) -0.000399( 38) -0.002273( 68) 9 Ag 0.000000( 9) -0.001308( 39) 0.000630( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005429( 70) 11 Ag 0.000000( 11) 0.001308( 41) 0.000630( 71) 12 Ag -0.000524( 12) 0.000399( 42) -0.002273( 72) 13 Ag 0.000502( 13) 0.000000( 43) 0.000846( 73) 14 Ag -0.000524( 14) -0.000399( 44) -0.002273( 74) 15 Ag 0.001806( 15) -0.000639( 45) -0.000573( 75) 16 Ag 0.003519( 16) -0.003222( 46) -0.001212( 76) 17 Ag -0.003519( 17) -0.003222( 47) -0.001212( 77) 18 Ag -0.001806( 18) -0.000639( 48) -0.000573( 78) 19 Ag 0.002120( 19) 0.000993( 49) -0.000195( 79) 20 Ag 0.004946( 20) 0.000505( 50) 0.002085( 80) 21 Ag -0.004946( 21) 0.000505( 51) 0.002085( 81) 22 Ag -0.002120( 22) 0.000993( 52) -0.000195( 82) 23 Ag 0.002120( 23) -0.000993( 53) -0.000195( 83) 24 Ag 0.004946( 24) -0.000505( 54) 0.002085( 84) 25 Ag -0.004946( 25) -0.000505( 55) 0.002085( 85) 26 Ag -0.002120( 26) -0.000993( 56) -0.000195( 86) 27 Ag 0.001806( 27) 0.000639( 57) -0.000573( 87) 28 Ag 0.003519( 28) 0.003222( 58) -0.001212( 88) 29 Ag -0.003519( 29) 0.003222( 59) -0.001212( 89) 30 Ag -0.001806( 30) 0.000639( 60) -0.000573( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007055892 RMS 0.002460568 Leave Link 716 at Thu Jul 31 00:44:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 50 51 48 52 53 54 55 Trust test= 1.79D+00 RLast= 1.28D-03 DXMaxT set to 7.07D-02 The second derivative matrix: a x b y d a 2.09659 x 1.00148 0.82936 b -0.06944 -0.04509 0.25321 y -2.12312 -1.67055 0.03337 3.63222 d -0.74068 -0.44992 -0.05472 0.88060 0.52410 c 1.25434 0.90878 -0.02139 -2.14366 -0.50455 c c 1.33653 Eigenvalues --- -0.01061 0.11222 0.19369 0.31790 0.71618 Eigenvalues --- 7.34263 RFO step: Lambda=-1.06113794D-02. Quartic linear search produced a step of 0.79766. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89755 0.00045 -0.00013 0.00043 0.00030 2.89786 x 4.19149 0.00025 -0.00059 0.04369 0.04310 4.23459 b 5.89885 -0.00007 -0.00050 0.00677 0.00627 5.90513 y 8.36309 -0.00071 -0.00047 0.04046 0.03999 8.40309 d 8.77008 -0.00026 -0.00039 0.00631 0.00593 8.77601 c 12.46205 0.00042 -0.00025 0.03699 0.03673 12.49879 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.043105 0.001800 NO RMS Displacement 0.028523 0.001200 NO Predicted change in Energy=-2.189339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 00:45:20 2008, MaxMem= 1009254400 cpu: 61.0 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533479 -1.533479 2.240848 3 3 Ag 0 -1.533479 1.533479 2.240848 4 4 Ag 0 1.533479 -1.533479 2.240848 5 5 Ag 0 1.533479 1.533479 2.240848 6 6 Ag 0 -3.124858 -3.124858 4.446722 7 7 Ag 0 -3.124858 0.000000 4.446722 8 8 Ag 0 -3.124858 3.124858 4.446722 9 9 Ag 0 0.000000 -3.124858 4.446722 10 10 Ag 0 0.000000 0.000000 4.446722 11 11 Ag 0 0.000000 3.124858 4.446722 12 12 Ag 0 3.124858 -3.124858 4.446722 13 13 Ag 0 3.124858 0.000000 4.446722 14 14 Ag 0 3.124858 3.124858 4.446722 15 15 Ag 0 -4.644062 -4.644062 6.614074 16 16 Ag 0 -1.533479 -4.644062 6.614074 17 17 Ag 0 1.533479 -4.644062 6.614074 18 18 Ag 0 4.644062 -4.644062 6.614074 19 19 Ag 0 -4.644062 -1.533479 6.614074 20 20 Ag 0 -1.533479 -1.533479 6.614074 21 21 Ag 0 1.533479 -1.533479 6.614074 22 22 Ag 0 4.644062 -1.533479 6.614074 23 23 Ag 0 -4.644062 1.533479 6.614074 24 24 Ag 0 -1.533479 1.533479 6.614074 25 25 Ag 0 1.533479 1.533479 6.614074 26 26 Ag 0 4.644062 1.533479 6.614074 27 27 Ag 0 -4.644062 4.644062 6.614074 28 28 Ag 0 -1.533479 4.644062 6.614074 29 29 Ag 0 1.533479 4.644062 6.614074 30 30 Ag 0 4.644062 4.644062 6.614074 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533479 -1.533479 2.240848 3 47 10471001 -1.533479 1.533479 2.240848 4 47 10471001 1.533479 -1.533479 2.240848 5 47 10471001 1.533479 1.533479 2.240848 6 47 10471001 -3.124858 -3.124858 4.446722 7 47 10471001 -3.124858 0.000000 4.446722 8 47 10471001 -3.124858 3.124858 4.446722 9 47 10471001 0.000000 -3.124858 4.446722 10 47 10471001 0.000000 0.000000 4.446722 11 47 10471001 0.000000 3.124858 4.446722 12 47 10471001 3.124858 -3.124858 4.446722 13 47 10471001 3.124858 0.000000 4.446722 14 47 10471001 3.124858 3.124858 4.446722 15 47 10471001 -4.644062 -4.644062 6.614074 16 47 10471001 -1.533479 -4.644062 6.614074 17 47 10471001 1.533479 -4.644062 6.614074 18 47 10471001 4.644062 -4.644062 6.614074 19 47 10471001 -4.644062 -1.533479 6.614074 20 47 10471001 -1.533479 -1.533479 6.614074 21 47 10471001 1.533479 -1.533479 6.614074 22 47 10471001 4.644062 -1.533479 6.614074 23 47 10471001 -4.644062 1.533479 6.614074 24 47 10471001 -1.533479 1.533479 6.614074 25 47 10471001 1.533479 1.533479 6.614074 26 47 10471001 4.644062 1.533479 6.614074 27 47 10471001 -4.644062 4.644062 6.614074 28 47 10471001 -1.533479 4.644062 6.614074 29 47 10471001 1.533479 4.644062 6.614074 30 47 10471001 4.644062 4.644062 6.614074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.118416 0.000000 3 Ag 3.118416 3.066958 0.000000 4 Ag 3.118416 3.066958 4.337334 0.000000 5 Ag 3.118416 4.337334 3.066958 3.066958 0.000000 6 Ag 6.269196 3.151326 5.394300 5.394300 6.947381 7 Ag 5.434894 3.122487 3.122487 5.377504 5.377504 8 Ag 6.269196 5.394300 3.151326 6.947381 5.394300 9 Ag 5.434894 3.122487 5.377504 3.122487 5.377504 10 Ag 4.446722 3.093379 3.093379 3.093379 3.093379 11 Ag 5.434894 5.377504 3.122487 5.377504 3.122487 12 Ag 6.269196 5.394300 6.947381 3.151326 5.394300 13 Ag 5.434894 5.377504 5.377504 3.122487 3.122487 14 Ag 6.269196 6.947381 5.394300 5.394300 3.151326 15 Ag 9.320976 6.202947 8.183082 8.183082 9.769807 16 Ag 8.225864 5.366640 7.568825 6.181186 8.166599 17 Ag 8.225864 6.181186 8.166599 5.366640 7.568825 18 Ag 9.320976 8.183082 9.769807 6.202947 8.183082 19 Ag 8.225864 5.366640 6.181186 7.568825 8.166599 20 Ag 6.960538 4.373225 5.341473 5.341473 6.159348 21 Ag 6.960538 5.341473 6.159348 4.373225 5.341473 22 Ag 8.225864 7.568825 8.166599 5.366640 6.181186 23 Ag 8.225864 6.181186 5.366640 8.166599 7.568825 24 Ag 6.960538 5.341473 4.373225 6.159348 5.341473 25 Ag 6.960538 6.159348 5.341473 5.341473 4.373225 26 Ag 8.225864 8.166599 7.568825 6.181186 5.366640 27 Ag 9.320976 8.183082 6.202947 9.769807 8.183082 28 Ag 8.225864 7.568825 5.366640 8.166599 6.181186 29 Ag 8.225864 8.166599 6.181186 7.568825 5.366640 30 Ag 9.320976 9.769807 8.183082 8.183082 6.202947 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.124858 0.000000 8 Ag 6.249717 3.124858 0.000000 9 Ag 3.124858 4.419217 6.987396 0.000000 10 Ag 4.419217 3.124858 4.419217 3.124858 0.000000 11 Ag 6.987396 4.419217 3.124858 6.249717 3.124858 12 Ag 6.249717 6.987396 8.838434 3.124858 4.419217 13 Ag 6.987396 6.249717 6.987396 4.419217 3.124858 14 Ag 8.838434 6.987396 6.249717 6.987396 4.419217 15 Ag 3.051782 5.345344 8.207406 5.345344 6.916071 16 Ag 3.088346 5.366303 8.221072 3.058913 5.349419 17 Ag 5.357752 6.925665 9.314164 3.058913 5.349419 18 Ag 8.207406 9.307032 11.198646 5.345344 6.916071 19 Ag 3.088346 3.058913 5.357752 5.366303 5.349419 20 Ag 3.124482 3.095393 5.378663 3.095393 3.066028 21 Ag 5.378663 5.361817 6.935246 3.095393 3.066028 22 Ag 8.221072 8.210061 9.314164 5.366303 5.349419 23 Ag 5.357752 3.058913 3.088346 6.925665 5.349419 24 Ag 5.378663 3.095393 3.124482 5.361817 3.066028 25 Ag 6.935246 5.361817 5.378663 5.361817 3.066028 26 Ag 9.314164 8.210061 8.221072 6.925665 5.349419 27 Ag 8.207406 5.345344 3.051782 9.307032 6.916071 28 Ag 8.221072 5.366303 3.088346 8.210061 5.349419 29 Ag 9.314164 6.925665 5.357752 8.210061 5.349419 30 Ag 11.198646 9.307032 8.207406 9.307032 6.916071 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.987396 0.000000 13 Ag 4.419217 3.124858 0.000000 14 Ag 3.124858 6.249717 3.124858 0.000000 15 Ag 9.307032 8.207406 9.307032 11.198646 0.000000 16 Ag 8.210061 5.357752 6.925665 9.314164 3.110583 17 Ag 8.210061 3.088346 5.366303 8.221072 6.177541 18 Ag 9.307032 3.051782 5.345344 8.207406 9.288124 19 Ag 6.925665 8.221072 8.210061 9.314164 3.110583 20 Ag 5.361817 5.378663 5.361817 6.935246 4.399028 21 Ag 5.361817 3.124482 3.095393 5.378663 6.916483 22 Ag 6.925665 3.088346 3.058913 5.357752 9.795150 23 Ag 5.366303 9.314164 8.210061 8.221072 6.177541 24 Ag 3.095393 6.935246 5.361817 5.378663 6.916483 25 Ag 3.095393 5.378663 3.095393 3.124482 8.736362 26 Ag 5.366303 5.357752 3.058913 3.088346 11.154876 27 Ag 5.345344 11.198646 9.307032 8.207406 9.288124 28 Ag 3.058913 9.314164 6.925665 5.357752 9.795150 29 Ag 3.058913 8.221072 5.366303 3.088346 11.154876 30 Ag 5.345344 8.207406 5.345344 3.051782 13.135391 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066958 0.000000 18 Ag 6.177541 3.110583 0.000000 19 Ag 4.399028 6.916483 9.795150 0.000000 20 Ag 3.110583 4.368290 6.916483 3.110583 0.000000 21 Ag 4.368290 3.110583 4.399028 6.177541 3.066958 22 Ag 6.916483 4.399028 3.110583 9.288124 6.177541 23 Ag 6.916483 8.736362 11.154876 3.066958 4.368290 24 Ag 6.177541 6.896974 8.736362 4.368290 3.066958 25 Ag 6.896974 6.177541 6.916483 6.896974 4.337334 26 Ag 8.736362 6.916483 6.177541 9.781384 6.896974 27 Ag 9.795150 11.154876 13.135391 6.177541 6.916483 28 Ag 9.288124 9.781384 11.154876 6.916483 6.177541 29 Ag 9.781384 9.288124 9.795150 8.736362 6.896974 30 Ag 11.154876 9.795150 9.288124 11.154876 8.736362 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.110583 0.000000 23 Ag 6.896974 9.781384 0.000000 24 Ag 4.337334 6.896974 3.110583 0.000000 25 Ag 3.066958 4.368290 6.177541 3.066958 0.000000 26 Ag 4.368290 3.066958 9.288124 6.177541 3.110583 27 Ag 8.736362 11.154876 3.110583 4.399028 6.916483 28 Ag 6.896974 8.736362 4.399028 3.110583 4.368290 29 Ag 6.177541 6.916483 6.916483 4.368290 3.110583 30 Ag 6.916483 6.177541 9.795150 6.916483 4.399028 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.795150 0.000000 28 Ag 6.916483 3.110583 0.000000 29 Ag 4.399028 6.177541 3.066958 0.000000 30 Ag 3.110583 9.288124 6.177541 3.110583 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.160302 2 47 10471001 1.533479 1.533479 2.919454 3 47 10471001 -1.533479 1.533479 2.919454 4 47 10471001 1.533479 -1.533479 2.919454 5 47 10471001 -1.533479 -1.533479 2.919454 6 47 10471001 3.124858 3.124858 0.713580 7 47 10471001 0.000000 3.124858 0.713580 8 47 10471001 -3.124858 3.124858 0.713580 9 47 10471001 3.124858 0.000000 0.713580 10 47 10471001 0.000000 0.000000 0.713580 11 47 10471001 -3.124858 0.000000 0.713580 12 47 10471001 3.124858 -3.124858 0.713580 13 47 10471001 0.000000 -3.124858 0.713580 14 47 10471001 -3.124858 -3.124858 0.713580 15 47 10471001 4.644062 4.644062 -1.453771 16 47 10471001 4.644062 1.533479 -1.453771 17 47 10471001 4.644062 -1.533479 -1.453771 18 47 10471001 4.644062 -4.644062 -1.453771 19 47 10471001 1.533479 4.644062 -1.453771 20 47 10471001 1.533479 1.533479 -1.453771 21 47 10471001 1.533479 -1.533479 -1.453771 22 47 10471001 1.533479 -4.644062 -1.453771 23 47 10471001 -1.533479 4.644062 -1.453771 24 47 10471001 -1.533479 1.533479 -1.453771 25 47 10471001 -1.533479 -1.533479 -1.453771 26 47 10471001 -1.533479 -4.644062 -1.453771 27 47 10471001 -4.644062 4.644062 -1.453771 28 47 10471001 -4.644062 1.533479 -1.453771 29 47 10471001 -4.644062 -1.533479 -1.453771 30 47 10471001 -4.644062 -4.644062 -1.453771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131878 0.0131878 0.0091140 Leave Link 202 at Thu Jul 31 00:45:35 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15844.1085011794 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 00:45:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95258. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 00:47:13 2008, MaxMem= 1009254400 cpu: 152.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 00:47:24 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29638.6143890155 Leave Link 401 at Thu Jul 31 00:48:28 2008, MaxMem= 1009254400 cpu: 100.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28372465511 DIIS: error= 9.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28372465511 IErMin= 1 ErrMin= 9.78D-04 ErrMax= 9.78D-04 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=5.13D-02 OVMax= 1.01D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 9.98D-01 E= -4347.28374313153 Delta-E= -0.000018476421 Rises=F Damp=F DIIS: error= 4.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28374313153 IErMin= 2 ErrMin= 4.26D-05 ErrMax= 4.26D-05 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 3.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.101D+01 Coeff: -0.145D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=1.18D-02 DE=-1.85D-05 OVMax= 9.03D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 9.98D-01 8.94D-01 E= -4347.28374452122 Delta-E= -0.000001389693 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28374452122 IErMin= 3 ErrMin= 3.35D-05 ErrMax= 3.35D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.405D+00 0.611D+00 Coeff: -0.159D-01 0.405D+00 0.611D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=5.24D-04 DE=-1.39D-06 OVMax= 3.19D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 9.98D-01 8.95D-01 1.01D+00 E= -4347.28374510879 Delta-E= -0.000000587563 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28374510879 IErMin= 4 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03-0.859D-01 0.169D+00 0.917D+00 Coeff: -0.542D-03-0.859D-01 0.169D+00 0.917D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=1.22D-03 DE=-5.88D-07 OVMax= 4.66D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 9.98D-01 8.83D-01 1.14D+00 1.07D+00 E= -4347.28374536912 Delta-E= -0.000000260337 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28374536912 IErMin= 5 ErrMin= 6.41D-06 ErrMax= 6.41D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.128D+00-0.965D-01 0.326D+00 0.895D+00 Coeff: 0.330D-02-0.128D+00-0.965D-01 0.326D+00 0.895D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=5.69D-04 DE=-2.60D-07 OVMax= 3.50D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.98D-01 8.77D-01 1.19D+00 1.30D+00 1.48D+00 E= -4347.28374547534 Delta-E= -0.000000106214 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28374547534 IErMin= 6 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03 0.702D-01-0.827D-02-0.312D+00-0.370D+00 0.162D+01 Coeff: -0.782D-03 0.702D-01-0.827D-02-0.312D+00-0.370D+00 0.162D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.77D-04 DE=-1.06D-07 OVMax= 3.81D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 9.98D-01 8.80D-01 1.17D+00 1.42D+00 2.14D+00 CP: 1.88D+00 E= -4347.28374551707 Delta-E= -0.000000041731 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28374551707 IErMin= 7 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.528D-01 0.276D-01-0.159D+00-0.342D+00 0.392D+00 Coeff-Com: 0.103D+01 Coeff: -0.104D-02 0.528D-01 0.276D-01-0.159D+00-0.342D+00 0.392D+00 Coeff: 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.68D-04 DE=-4.17D-08 OVMax= 1.99D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 9.98D-01 8.82D-01 1.16D+00 1.47D+00 2.39D+00 CP: 2.40D+00 1.64D+00 E= -4347.28374552177 Delta-E= -0.000000004700 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28374552177 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.390D-01-0.495D-02 0.156D+00 0.196D+00-0.600D+00 Coeff-Com: -0.290D+00 0.158D+01 Coeff: 0.574D-03-0.390D-01-0.495D-02 0.156D+00 0.196D+00-0.600D+00 Coeff: -0.290D+00 0.158D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=3.86D-05 DE=-4.70D-09 OVMax= 1.38D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.98D-01 8.83D-01 1.16D+00 1.50D+00 2.49D+00 CP: 2.67D+00 2.26D+00 1.91D+00 E= -4347.28374551382 Delta-E= 0.000000007949 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4347.28374552177 IErMin= 9 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.945D-02-0.610D-02 0.315D-01 0.590D-01-0.679D-01 Coeff-Com: -0.200D+00 0.355D-01 0.116D+01 Coeff: 0.181D-03-0.945D-02-0.610D-02 0.315D-01 0.590D-01-0.679D-01 Coeff: -0.200D+00 0.355D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=3.76D-05 DE= 7.95D-09 OVMax= 5.33D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 9.02D-08 CP: 9.98D-01 8.83D-01 1.16D+00 1.53D+00 2.52D+00 CP: 2.75D+00 2.42D+00 2.47D+00 1.66D+00 E= -4347.28374551262 Delta-E= 0.000000001197 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4347.28374552177 IErMin=10 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03 0.150D-01 0.111D-02-0.625D-01-0.701D-01 0.245D+00 Coeff-Com: 0.104D+00-0.690D+00 0.107D+00 0.135D+01 Coeff: -0.202D-03 0.150D-01 0.111D-02-0.625D-01-0.701D-01 0.245D+00 Coeff: 0.104D+00-0.690D+00 0.107D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.02D-05 DE= 1.20D-09 OVMax= 4.77D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 9.98D-01 8.84D-01 1.16D+00 1.54D+00 2.55D+00 CP: 2.79D+00 2.52D+00 2.93D+00 2.46D+00 2.02D+00 E= -4347.28374551218 Delta-E= 0.000000000447 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -4347.28374552177 IErMin=11 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 9.27D-12 BMatP= 2.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.534D-02 0.206D-02-0.202D-01-0.285D-01 0.540D-01 Coeff-Com: 0.810D-01-0.105D+00-0.432D+00 0.252D+00 0.119D+01 Coeff: -0.890D-04 0.534D-02 0.206D-02-0.202D-01-0.285D-01 0.540D-01 Coeff: 0.810D-01-0.105D+00-0.432D+00 0.252D+00 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=3.14D-05 DE= 4.47D-10 OVMax= 3.05D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.97D-08 CP: 9.98D-01 8.84D-01 1.16D+00 1.55D+00 2.57D+00 CP: 2.81D+00 2.58D+00 3.00D+00 2.94D+00 2.87D+00 CP: 1.55D+00 E= -4347.28374549950 Delta-E= 0.000000012675 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -4347.28374552177 IErMin=12 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 9.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.355D-02 0.600D-03 0.163D-01 0.154D-01-0.716D-01 Coeff-Com: -0.477D-02 0.231D+00-0.271D+00-0.381D+00 0.525D+00 0.943D+00 Coeff: 0.387D-04-0.355D-02 0.600D-03 0.163D-01 0.154D-01-0.716D-01 Coeff: -0.477D-02 0.231D+00-0.271D+00-0.381D+00 0.525D+00 0.943D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.05D-05 DE= 1.27D-08 OVMax= 1.61D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 9.98D-01 8.84D-01 1.16D+00 1.55D+00 2.57D+00 CP: 2.82D+00 2.62D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.14D+00 1.47D+00 E= -4347.28374550080 Delta-E= -0.000000001295 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -4347.28374552177 IErMin=13 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 3.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-04-0.248D-02-0.363D-03 0.989D-02 0.126D-01-0.362D-01 Coeff-Com: -0.247D-01 0.101D+00 0.202D-01-0.160D+00-0.172D+00 0.276D+00 Coeff-Com: 0.976D+00 Coeff: 0.359D-04-0.248D-02-0.363D-03 0.989D-02 0.126D-01-0.362D-01 Coeff: -0.247D-01 0.101D+00 0.202D-01-0.160D+00-0.172D+00 0.276D+00 Coeff: 0.976D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=3.09D-06 DE=-1.30D-09 OVMax= 6.83D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.98D-01 8.84D-01 1.16D+00 1.56D+00 2.58D+00 CP: 2.82D+00 2.63D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.37D+00 1.72D+00 1.43D+00 E= -4347.28374548933 Delta-E= 0.000000011467 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -4347.28374552177 IErMin=14 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 8.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-05 0.659D-03-0.191D-03-0.352D-02-0.222D-02 0.160D-01 Coeff-Com: -0.219D-02-0.562D-01 0.853D-01 0.944D-01-0.196D+00-0.225D+00 Coeff-Com: 0.953D-01 0.119D+01 Coeff: -0.478D-05 0.659D-03-0.191D-03-0.352D-02-0.222D-02 0.160D-01 Coeff: -0.219D-02-0.562D-01 0.853D-01 0.944D-01-0.196D+00-0.225D+00 Coeff: 0.953D-01 0.119D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.28D-06 DE= 1.15D-08 OVMax= 3.47D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 9.98D-01 8.84D-01 1.16D+00 1.56D+00 2.58D+00 CP: 2.82D+00 2.64D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.49D+00 1.81D+00 1.67D+00 1.49D+00 E= -4347.28374549946 Delta-E= -0.000000010135 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin= 8 EnMin= -4347.28374552177 IErMin=15 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 5.40D-14 BMatP= 2.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-05 0.679D-03 0.980D-04-0.268D-02-0.349D-02 0.103D-01 Coeff-Com: 0.633D-02-0.275D-01-0.399D-02 0.434D-01 0.458D-01-0.684D-01 Coeff-Com: -0.293D+00 0.423D-01 0.125D+01 Coeff: -0.990D-05 0.679D-03 0.980D-04-0.268D-02-0.349D-02 0.103D-01 Coeff: 0.633D-02-0.275D-01-0.399D-02 0.434D-01 0.458D-01-0.684D-01 Coeff: -0.293D+00 0.423D-01 0.125D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=7.17D-07 DE=-1.01D-08 OVMax= 1.34D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.65D-09 CP: 9.98D-01 8.84D-01 1.16D+00 1.56D+00 2.58D+00 CP: 2.82D+00 2.64D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.55D+00 1.83D+00 1.76D+00 1.83D+00 1.61D+00 E= -4347.28374539552 Delta-E= 0.000000103944 Rises=F Damp=F DIIS: error= 7.50D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin= 8 EnMin= -4347.28374552177 IErMin=16 ErrMin= 7.50D-09 ErrMax= 7.50D-09 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 5.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-05-0.239D-03 0.355D-04 0.116D-02 0.880D-03-0.486D-02 Coeff-Com: -0.609D-03 0.174D-01-0.230D-01-0.262D-01 0.499D-01 0.536D-01 Coeff-Com: -0.143D-01-0.269D+00-0.848D-01 0.130D+01 Coeff: 0.230D-05-0.239D-03 0.355D-04 0.116D-02 0.880D-03-0.486D-02 Coeff: -0.609D-03 0.174D-01-0.230D-01-0.262D-01 0.499D-01 0.536D-01 Coeff: -0.143D-01-0.269D+00-0.848D-01 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=3.25D-07 DE= 1.04D-07 OVMax= 5.55D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 2.63D-09 CP: 9.98D-01 8.84D-01 1.16D+00 1.56D+00 2.58D+00 CP: 2.82D+00 2.64D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.57D+00 1.84D+00 1.80D+00 1.95D+00 1.92D+00 CP: 1.37D+00 E= -4347.28374537752 Delta-E= 0.000000018001 Rises=F Damp=F DIIS: error= 2.81D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin= 8 EnMin= -4347.28374552177 IErMin=17 ErrMin= 2.81D-09 ErrMax= 2.81D-09 EMaxC= 1.00D-01 BMatC= 2.24D-15 BMatP= 1.09D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.43D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.50D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.166D-05 0.106D-04 0.128D-04-0.116D-03-0.339D-04 0.541D-03 Coeff-Com: 0.342D-03-0.885D-03-0.463D-02 0.376D-02 0.250D-01 0.913D-02 Coeff-Com: -0.174D+00 0.356D-02 0.114D+01 Coeff: -0.166D-05 0.106D-04 0.128D-04-0.116D-03-0.339D-04 0.541D-03 Coeff: 0.342D-03-0.885D-03-0.463D-02 0.376D-02 0.250D-01 0.913D-02 Coeff: -0.174D+00 0.356D-02 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.53D-09 MaxDP=1.45D-07 DE= 1.80D-08 OVMax= 2.19D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 7.14D-10 CP: 9.98D-01 8.84D-01 1.16D+00 1.56D+00 2.58D+00 CP: 2.82D+00 2.64D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.58D+00 1.84D+00 1.80D+00 2.01D+00 2.00D+00 CP: 1.39D+00 1.38D+00 E= -4347.28374539051 Delta-E= -0.000000012988 Rises=F Damp=F DIIS: error= 1.46D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin= 6 EnMin= -4347.28374552177 IErMin=16 ErrMin= 1.46D-09 ErrMax= 1.46D-09 EMaxC= 1.00D-01 BMatC= 6.24D-16 BMatP= 2.24D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.03D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.725D-05 0.577D-05 0.112D-03-0.773D-04-0.111D-02 0.310D-02 Coeff-Com: 0.177D-02-0.773D-02-0.593D-02 0.754D-02 0.459D-01 0.994D-02 Coeff-Com: -0.315D+00 0.595D-01 0.120D+01 Coeff: -0.725D-05 0.577D-05 0.112D-03-0.773D-04-0.111D-02 0.310D-02 Coeff: 0.177D-02-0.773D-02-0.593D-02 0.754D-02 0.459D-01 0.994D-02 Coeff: -0.315D+00 0.595D-01 0.120D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-09 MaxDP=1.16D-07 DE=-1.30D-08 OVMax= 1.43D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28374539 A.U. after 18 cycles Convg = 0.1441D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635008190058D+03 PE=-4.111690909401D+04 EE= 1.929050865738D+04 Leave Link 502 at Thu Jul 31 02:15:37 2008, MaxMem= 1009254400 cpu: 10377.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95258. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 02:17:48 2008, MaxMem= 1009254400 cpu: 236.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 02:18:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 02:38:26 2008, MaxMem= 1009254400 cpu: 2419.3 (Enter /share/apps//g03/l716.exe) Dipole = 2.10320650D-12-2.30215846D-12-4.07965208D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000963684 2 47 -0.002925698 -0.006929349 -0.000142431 3 47 -0.002925698 0.006929349 -0.000142431 4 47 0.002925698 -0.006929349 -0.000142431 5 47 0.002925698 0.006929349 -0.000142431 6 47 0.000614782 0.000467288 -0.002255677 7 47 -0.000414942 0.000000000 0.000809571 8 47 0.000614782 -0.000467288 -0.002255677 9 47 0.000000000 -0.001238860 0.000603390 10 47 0.000000000 0.000000000 0.005405885 11 47 0.000000000 0.001238860 0.000603390 12 47 -0.000614782 0.000467288 -0.002255677 13 47 0.000414942 0.000000000 0.000809571 14 47 -0.000614782 -0.000467288 -0.002255677 15 47 0.001844251 -0.000584701 -0.000574589 16 47 0.003481961 -0.003171521 -0.001221970 17 47 -0.003481961 -0.003171521 -0.001221970 18 47 -0.001844251 -0.000584701 -0.000574589 19 47 0.002150583 0.000950417 -0.000188779 20 47 0.004916942 0.000425275 0.002084573 21 47 -0.004916942 0.000425275 0.002084573 22 47 -0.002150583 0.000950417 -0.000188779 23 47 0.002150583 -0.000950417 -0.000188779 24 47 0.004916942 -0.000425275 0.002084573 25 47 -0.004916942 -0.000425275 0.002084573 26 47 -0.002150583 -0.000950417 -0.000188779 27 47 0.001844251 0.000584701 -0.000574589 28 47 0.003481961 0.003171521 -0.001221970 29 47 -0.003481961 0.003171521 -0.001221970 30 47 -0.001844251 0.000584701 -0.000574589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929349 RMS 0.002433080 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000964( 61) 2 Ag -0.002926( 2) -0.006929( 32) -0.000142( 62) 3 Ag -0.002926( 3) 0.006929( 33) -0.000142( 63) 4 Ag 0.002926( 4) -0.006929( 34) -0.000142( 64) 5 Ag 0.002926( 5) 0.006929( 35) -0.000142( 65) 6 Ag 0.000615( 6) 0.000467( 36) -0.002256( 66) 7 Ag -0.000415( 7) 0.000000( 37) 0.000810( 67) 8 Ag 0.000615( 8) -0.000467( 38) -0.002256( 68) 9 Ag 0.000000( 9) -0.001239( 39) 0.000603( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005406( 70) 11 Ag 0.000000( 11) 0.001239( 41) 0.000603( 71) 12 Ag -0.000615( 12) 0.000467( 42) -0.002256( 72) 13 Ag 0.000415( 13) 0.000000( 43) 0.000810( 73) 14 Ag -0.000615( 14) -0.000467( 44) -0.002256( 74) 15 Ag 0.001844( 15) -0.000585( 45) -0.000575( 75) 16 Ag 0.003482( 16) -0.003172( 46) -0.001222( 76) 17 Ag -0.003482( 17) -0.003172( 47) -0.001222( 77) 18 Ag -0.001844( 18) -0.000585( 48) -0.000575( 78) 19 Ag 0.002151( 19) 0.000950( 49) -0.000189( 79) 20 Ag 0.004917( 20) 0.000425( 50) 0.002085( 80) 21 Ag -0.004917( 21) 0.000425( 51) 0.002085( 81) 22 Ag -0.002151( 22) 0.000950( 52) -0.000189( 82) 23 Ag 0.002151( 23) -0.000950( 53) -0.000189( 83) 24 Ag 0.004917( 24) -0.000425( 54) 0.002085( 84) 25 Ag -0.004917( 25) -0.000425( 55) 0.002085( 85) 26 Ag -0.002151( 26) -0.000950( 56) -0.000189( 86) 27 Ag 0.001844( 27) 0.000585( 57) -0.000575( 87) 28 Ag 0.003482( 28) 0.003172( 58) -0.001222( 88) 29 Ag -0.003482( 29) 0.003172( 59) -0.001222( 89) 30 Ag -0.001844( 30) 0.000585( 60) -0.000575( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.006929349 RMS 0.002433080 Leave Link 716 at Thu Jul 31 02:38:39 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 51 48 52 53 54 56 55 Trust test=-1.33D+00 RLast= 6.99D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.15443 x 1.03623 0.86144 b -0.01685 -0.00474 0.24858 y -2.16366 -1.68399 -0.03794 3.63359 d -0.69545 -0.41247 -0.08218 0.79865 0.46993 c 1.24170 0.90080 0.03720 -2.08034 -0.42717 c c 1.26401 Eigenvalues --- 0.00839 0.09494 0.19255 0.31781 0.71632 Eigenvalues --- 7.30197 RFO step: Lambda=-5.94288067D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89786 0.00032 0.00000 -0.00061 -0.00061 2.89724 x 4.23459 -0.00057 0.00000 -0.03208 -0.03208 4.20251 b 5.90513 -0.00102 0.00000 -0.00623 -0.00623 5.89890 y 8.40309 -0.00079 0.00000 -0.02817 -0.02817 8.37491 d 8.77601 -0.00095 0.00000 -0.00603 -0.00603 8.76997 c 12.49879 0.00040 0.00000 -0.02453 -0.02453 12.47426 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.032078 0.001800 NO RMS Displacement 0.020412 0.001200 NO Predicted change in Energy=-1.699527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 02:38:53 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533154 -1.533154 2.223874 3 3 Ag 0 -1.533154 1.533154 2.223874 4 4 Ag 0 1.533154 -1.533154 2.223874 5 5 Ag 0 1.533154 1.533154 2.223874 6 6 Ag 0 -3.121563 -3.121563 4.431814 7 7 Ag 0 -3.121563 0.000000 4.431814 8 8 Ag 0 -3.121563 3.121563 4.431814 9 9 Ag 0 0.000000 -3.121563 4.431814 10 10 Ag 0 0.000000 0.000000 4.431814 11 11 Ag 0 0.000000 3.121563 4.431814 12 12 Ag 0 3.121563 -3.121563 4.431814 13 13 Ag 0 3.121563 0.000000 4.431814 14 14 Ag 0 3.121563 3.121563 4.431814 15 15 Ag 0 -4.640869 -4.640869 6.601092 16 16 Ag 0 -1.533154 -4.640869 6.601092 17 17 Ag 0 1.533154 -4.640869 6.601092 18 18 Ag 0 4.640869 -4.640869 6.601092 19 19 Ag 0 -4.640869 -1.533154 6.601092 20 20 Ag 0 -1.533154 -1.533154 6.601092 21 21 Ag 0 1.533154 -1.533154 6.601092 22 22 Ag 0 4.640869 -1.533154 6.601092 23 23 Ag 0 -4.640869 1.533154 6.601092 24 24 Ag 0 -1.533154 1.533154 6.601092 25 25 Ag 0 1.533154 1.533154 6.601092 26 26 Ag 0 4.640869 1.533154 6.601092 27 27 Ag 0 -4.640869 4.640869 6.601092 28 28 Ag 0 -1.533154 4.640869 6.601092 29 29 Ag 0 1.533154 4.640869 6.601092 30 30 Ag 0 4.640869 4.640869 6.601092 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533154 -1.533154 2.223874 3 47 10471001 -1.533154 1.533154 2.223874 4 47 10471001 1.533154 -1.533154 2.223874 5 47 10471001 1.533154 1.533154 2.223874 6 47 10471001 -3.121563 -3.121563 4.431814 7 47 10471001 -3.121563 0.000000 4.431814 8 47 10471001 -3.121563 3.121563 4.431814 9 47 10471001 0.000000 -3.121563 4.431814 10 47 10471001 0.000000 0.000000 4.431814 11 47 10471001 0.000000 3.121563 4.431814 12 47 10471001 3.121563 -3.121563 4.431814 13 47 10471001 3.121563 0.000000 4.431814 14 47 10471001 3.121563 3.121563 4.431814 15 47 10471001 -4.640869 -4.640869 6.601092 16 47 10471001 -1.533154 -4.640869 6.601092 17 47 10471001 1.533154 -4.640869 6.601092 18 47 10471001 4.640869 -4.640869 6.601092 19 47 10471001 -4.640869 -1.533154 6.601092 20 47 10471001 -1.533154 -1.533154 6.601092 21 47 10471001 1.533154 -1.533154 6.601092 22 47 10471001 4.640869 -1.533154 6.601092 23 47 10471001 -4.640869 1.533154 6.601092 24 47 10471001 -1.533154 1.533154 6.601092 25 47 10471001 1.533154 1.533154 6.601092 26 47 10471001 4.640869 1.533154 6.601092 27 47 10471001 -4.640869 4.640869 6.601092 28 47 10471001 -1.533154 4.640869 6.601092 29 47 10471001 1.533154 4.640869 6.601092 30 47 10471001 4.640869 4.640869 6.601092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.105919 0.000000 3 Ag 3.105919 3.066307 0.000000 4 Ag 3.105919 3.066307 4.336414 0.000000 5 Ag 3.105919 4.336414 3.066307 3.066307 0.000000 6 Ag 6.255340 3.149776 5.391144 5.391144 6.943182 7 Ag 5.420805 3.122275 3.122275 5.375123 5.375123 8 Ag 6.255340 5.391144 3.149776 6.943182 5.391144 9 Ag 5.420805 3.122275 5.375123 3.122275 5.375123 10 Ag 4.431814 3.094531 3.094531 3.094531 3.094531 11 Ag 5.420805 5.375123 3.122275 5.375123 3.122275 12 Ag 6.255340 5.391144 6.943182 3.149776 5.391144 13 Ag 5.420805 5.375123 5.375123 3.122275 3.122275 14 Ag 6.255340 6.943182 5.391144 5.391144 3.149776 15 Ag 9.308584 6.202889 8.181472 8.181472 9.767146 16 Ag 8.213565 5.368234 7.568262 6.182247 8.165834 17 Ag 8.213565 6.182247 8.165834 5.368234 7.568262 18 Ag 9.308584 8.181472 9.767146 6.202889 8.181472 19 Ag 8.213565 5.368234 6.182247 7.568262 8.165834 20 Ag 6.948060 4.377219 5.344369 5.344369 6.161536 21 Ag 6.948060 5.344369 6.161536 4.377219 5.344369 22 Ag 8.213565 7.568262 8.165834 5.368234 6.182247 23 Ag 8.213565 6.182247 5.368234 8.165834 7.568262 24 Ag 6.948060 5.344369 4.377219 6.161536 5.344369 25 Ag 6.948060 6.161536 5.344369 5.344369 4.377219 26 Ag 8.213565 8.165834 7.568262 6.182247 5.368234 27 Ag 9.308584 8.181472 6.202889 9.767146 8.181472 28 Ag 8.213565 7.568262 5.368234 8.165834 6.182247 29 Ag 8.213565 8.165834 6.182247 7.568262 5.368234 30 Ag 9.308584 9.767146 8.181472 8.181472 6.202889 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121563 0.000000 8 Ag 6.243126 3.121563 0.000000 9 Ag 3.121563 4.414556 6.980027 0.000000 10 Ag 4.414556 3.121563 4.414556 3.121563 0.000000 11 Ag 6.980027 4.414556 3.121563 6.243126 3.121563 12 Ag 6.243126 6.980027 8.829113 3.121563 4.414556 13 Ag 6.980027 6.243126 6.980027 4.414556 3.121563 14 Ag 8.829113 6.980027 6.243126 6.980027 4.414556 15 Ag 3.053252 5.343381 8.201793 5.343381 6.912387 16 Ag 3.088220 5.363439 8.214874 3.060167 5.347335 17 Ag 5.355413 6.921692 9.307389 3.060167 5.347335 18 Ag 8.201793 9.300472 11.190016 5.343381 6.912387 19 Ag 3.088220 3.060167 5.355413 5.363439 5.347335 20 Ag 3.122796 3.095056 5.375425 3.095056 3.067065 21 Ag 5.375425 5.359358 6.930984 3.095056 3.067065 22 Ag 8.214874 8.204369 9.307389 5.363439 5.347335 23 Ag 5.355413 3.060167 3.088220 6.921692 5.347335 24 Ag 5.375425 3.095056 3.122796 5.359358 3.067065 25 Ag 6.930984 5.359358 5.375425 5.359358 3.067065 26 Ag 9.307389 8.204369 8.214874 6.921692 5.347335 27 Ag 8.201793 5.343381 3.053252 9.300472 6.912387 28 Ag 8.214874 5.363439 3.088220 8.204369 5.347335 29 Ag 9.307389 6.921692 5.355413 8.204369 5.347335 30 Ag 11.190016 9.300472 8.201793 9.300472 6.912387 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.980027 0.000000 13 Ag 4.414556 3.121563 0.000000 14 Ag 3.121563 6.243126 3.121563 0.000000 15 Ag 9.300472 8.201793 9.300472 11.190016 0.000000 16 Ag 8.204369 5.355413 6.921692 9.307389 3.107715 17 Ag 8.204369 3.088220 5.363439 8.214874 6.174022 18 Ag 9.300472 3.053252 5.343381 8.201793 9.281737 19 Ag 6.921692 8.214874 8.204369 9.307389 3.107715 20 Ag 5.359358 5.375425 5.359358 6.930984 4.394973 21 Ag 5.359358 3.122796 3.095056 5.375425 6.912051 22 Ag 6.921692 3.088220 3.060167 5.355413 9.788184 23 Ag 5.363439 9.307389 8.204369 8.214874 6.174022 24 Ag 3.095056 6.930984 5.359358 5.375425 6.912051 25 Ag 3.095056 5.375425 3.095056 3.122796 8.731386 26 Ag 5.363439 5.355413 3.060167 3.088220 11.147610 27 Ag 5.343381 11.190016 9.300472 8.201793 9.281737 28 Ag 3.060167 9.307389 6.921692 5.355413 9.788184 29 Ag 3.060167 8.214874 5.363439 3.088220 11.147610 30 Ag 5.343381 8.201793 5.343381 3.053252 13.126359 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066307 0.000000 18 Ag 6.174022 3.107715 0.000000 19 Ag 4.394973 6.912051 9.788184 0.000000 20 Ag 3.107715 4.365791 6.912051 3.107715 0.000000 21 Ag 4.365791 3.107715 4.394973 6.174022 3.066307 22 Ag 6.912051 4.394973 3.107715 9.281737 6.174022 23 Ag 6.912051 8.731386 11.147610 3.066307 4.365791 24 Ag 6.174022 6.893533 8.731386 4.365791 3.066307 25 Ag 6.893533 6.174022 6.912051 6.893533 4.336414 26 Ag 8.731386 6.912051 6.174022 9.775116 6.893533 27 Ag 9.788184 11.147610 13.126359 6.174022 6.912051 28 Ag 9.281737 9.775116 11.147610 6.912051 6.174022 29 Ag 9.775116 9.281737 9.788184 8.731386 6.893533 30 Ag 11.147610 9.788184 9.281737 11.147610 8.731386 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.107715 0.000000 23 Ag 6.893533 9.775116 0.000000 24 Ag 4.336414 6.893533 3.107715 0.000000 25 Ag 3.066307 4.365791 6.174022 3.066307 0.000000 26 Ag 4.365791 3.066307 9.281737 6.174022 3.107715 27 Ag 8.731386 11.147610 3.107715 4.394973 6.912051 28 Ag 6.893533 8.731386 4.394973 3.107715 4.365791 29 Ag 6.174022 6.912051 6.912051 4.365791 3.107715 30 Ag 6.912051 6.174022 9.788184 6.912051 4.394973 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.788184 0.000000 28 Ag 6.912051 3.107715 0.000000 29 Ag 4.394973 6.174022 3.066307 0.000000 30 Ag 3.107715 9.281737 6.174022 3.107715 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.146643 2 47 10471001 1.533154 1.533154 2.922770 3 47 10471001 -1.533154 1.533154 2.922770 4 47 10471001 1.533154 -1.533154 2.922770 5 47 10471001 -1.533154 -1.533154 2.922770 6 47 10471001 3.121563 3.121563 0.714829 7 47 10471001 0.000000 3.121563 0.714829 8 47 10471001 -3.121563 3.121563 0.714829 9 47 10471001 3.121563 0.000000 0.714829 10 47 10471001 0.000000 0.000000 0.714829 11 47 10471001 -3.121563 0.000000 0.714829 12 47 10471001 3.121563 -3.121563 0.714829 13 47 10471001 0.000000 -3.121563 0.714829 14 47 10471001 -3.121563 -3.121563 0.714829 15 47 10471001 4.640869 4.640869 -1.454449 16 47 10471001 4.640869 1.533154 -1.454449 17 47 10471001 4.640869 -1.533154 -1.454449 18 47 10471001 4.640869 -4.640869 -1.454449 19 47 10471001 1.533154 4.640869 -1.454449 20 47 10471001 1.533154 1.533154 -1.454449 21 47 10471001 1.533154 -1.533154 -1.454449 22 47 10471001 1.533154 -4.640869 -1.454449 23 47 10471001 -1.533154 4.640869 -1.454449 24 47 10471001 -1.533154 1.533154 -1.454449 25 47 10471001 -1.533154 -1.533154 -1.454449 26 47 10471001 -1.533154 -4.640869 -1.454449 27 47 10471001 -4.640869 4.640869 -1.454449 28 47 10471001 -4.640869 1.533154 -1.454449 29 47 10471001 -4.640869 -1.533154 -1.454449 30 47 10471001 -4.640869 -4.640869 -1.454449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132021 0.0132021 0.0091271 Leave Link 202 at Thu Jul 31 02:39:04 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15852.4062381808 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 02:39:15 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95274. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 02:40:41 2008, MaxMem= 1009254400 cpu: 149.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 02:40:52 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?K) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?F) (?K) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29626.3913155107 Leave Link 401 at Thu Jul 31 02:41:55 2008, MaxMem= 1009254400 cpu: 103.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28375771032 DIIS: error= 8.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28375771032 IErMin= 1 ErrMin= 8.23D-04 ErrMax= 8.23D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=4.08D-02 OVMax= 8.27D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 1.00D+00 E= -4347.28377083145 Delta-E= -0.000013121131 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28377083145 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.102D+01 Coeff: -0.158D-01 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=1.03D-02 DE=-1.31D-05 OVMax= 7.79D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 9.00D-01 E= -4347.28377187413 Delta-E= -0.000001042674 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28377187413 IErMin= 3 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.399D+00 0.618D+00 Coeff: -0.164D-01 0.399D+00 0.618D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=4.61D-04 DE=-1.04D-06 OVMax= 2.45D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 9.03D-01 1.02D+00 E= -4347.28377227105 Delta-E= -0.000000396922 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28377227105 IErMin= 4 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03-0.950D-01 0.164D+00 0.931D+00 Coeff: -0.380D-03-0.950D-01 0.164D+00 0.931D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=1.03D-03 DE=-3.97D-07 OVMax= 4.02D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 8.92D-01 1.14D+00 1.10D+00 E= -4347.28377246193 Delta-E= -0.000000190888 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28377246193 IErMin= 5 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-02-0.133D+00-0.103D+00 0.347D+00 0.885D+00 Coeff: 0.353D-02-0.133D+00-0.103D+00 0.347D+00 0.885D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.42D-04 DE=-1.91D-07 OVMax= 2.93D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.00D+00 8.86D-01 1.19D+00 1.35D+00 1.46D+00 E= -4347.28377254881 Delta-E= -0.000000086875 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28377254881 IErMin= 6 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03 0.639D-01-0.145D-01-0.299D+00-0.301D+00 0.155D+01 Coeff: -0.624D-03 0.639D-01-0.145D-01-0.299D+00-0.301D+00 0.155D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=3.37D-04 DE=-8.69D-08 OVMax= 3.03D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 8.89D-01 1.17D+00 1.48D+00 2.07D+00 CP: 1.81D+00 E= -4347.28377260305 Delta-E= -0.000000054239 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28377260305 IErMin= 7 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.526D-01 0.269D-01-0.159D+00-0.318D+00 0.363D+00 Coeff-Com: 0.104D+01 Coeff: -0.107D-02 0.526D-01 0.269D-01-0.159D+00-0.318D+00 0.363D+00 Coeff: 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=1.57D-04 DE=-5.42D-08 OVMax= 1.59D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 8.91D-01 1.16D+00 1.53D+00 2.30D+00 CP: 2.29D+00 1.65D+00 E= -4347.28377262180 Delta-E= -0.000000018750 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28377262180 IErMin= 8 ErrMin= 8.66D-07 ErrMax= 8.66D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-03-0.361D-01-0.362D-02 0.147D+00 0.164D+00-0.538D+00 Coeff-Com: -0.307D+00 0.157D+01 Coeff: 0.540D-03-0.361D-01-0.362D-02 0.147D+00 0.164D+00-0.538D+00 Coeff: -0.307D+00 0.157D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=2.57D-05 DE=-1.88D-08 OVMax= 1.08D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 8.92D-01 1.16D+00 1.57D+00 2.39D+00 CP: 2.52D+00 2.26D+00 1.93D+00 E= -4347.28377263154 Delta-E= -0.000000009739 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28377263154 IErMin= 9 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.109D-01-0.567D-02 0.373D-01 0.599D-01-0.778D-01 Coeff-Com: -0.222D+00 0.992D-01 0.112D+01 Coeff: 0.215D-03-0.109D-01-0.567D-02 0.373D-01 0.599D-01-0.778D-01 Coeff: -0.222D+00 0.992D-01 0.112D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=2.43D-05 DE=-9.74D-09 OVMax= 4.18D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 1.00D+00 8.92D-01 1.16D+00 1.59D+00 2.41D+00 CP: 2.59D+00 2.41D+00 2.49D+00 1.62D+00 E= -4347.28377262991 Delta-E= 0.000000001630 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28377263154 IErMin=10 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.149D-01 0.984D-03-0.617D-01-0.640D-01 0.227D+00 Coeff-Com: 0.128D+00-0.690D+00 0.120D-01 0.143D+01 Coeff: -0.207D-03 0.149D-01 0.984D-03-0.617D-01-0.640D-01 0.227D+00 Coeff: 0.128D+00-0.690D+00 0.120D-01 0.143D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=3.40D-05 DE= 1.63D-09 OVMax= 3.99D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 8.93D-01 1.16D+00 1.60D+00 2.44D+00 CP: 2.63D+00 2.50D+00 2.97D+00 2.41D+00 2.08D+00 E= -4347.28377263140 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28377263154 IErMin=11 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.337D-02 0.155D-02-0.113D-01-0.175D-01 0.179D-01 Coeff-Com: 0.736D-01-0.199D-01-0.429D+00 0.357D-01 0.135D+01 Coeff: -0.665D-04 0.337D-02 0.155D-02-0.113D-01-0.175D-01 0.179D-01 Coeff: 0.736D-01-0.199D-01-0.429D+00 0.357D-01 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.65D-05 DE=-1.49D-09 OVMax= 2.62D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 6.56D-08 CP: 1.00D+00 8.93D-01 1.16D+00 1.61D+00 2.45D+00 CP: 2.65D+00 2.56D+00 3.00D+00 2.88D+00 2.99D+00 CP: 1.75D+00 E= -4347.28377264176 Delta-E= -0.000000010365 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28377264176 IErMin=12 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 5.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-04-0.387D-02 0.180D-03 0.171D-01 0.162D-01-0.668D-01 Coeff-Com: -0.243D-01 0.227D+00-0.146D+00-0.428D+00 0.360D+00 0.105D+01 Coeff: 0.473D-04-0.387D-02 0.180D-03 0.171D-01 0.162D-01-0.668D-01 Coeff: -0.243D-01 0.227D+00-0.146D+00-0.428D+00 0.360D+00 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=7.08D-06 DE=-1.04D-08 OVMax= 1.20D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 8.94D-01 1.16D+00 1.62D+00 2.45D+00 CP: 2.66D+00 2.59D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.29D+00 1.39D+00 E= -4347.28377264187 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28377264187 IErMin=13 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 5.80D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04-0.241D-02-0.307D-03 0.924D-02 0.114D-01-0.315D-01 Coeff-Com: -0.298D-01 0.956D-01 0.448D-01-0.168D+00-0.212D+00 0.391D+00 Coeff-Com: 0.892D+00 Coeff: 0.372D-04-0.241D-02-0.307D-03 0.924D-02 0.114D-01-0.315D-01 Coeff: -0.298D-01 0.956D-01 0.448D-01-0.168D+00-0.212D+00 0.391D+00 Coeff: 0.892D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.95D-06 DE=-1.13D-10 OVMax= 5.33D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 8.94D-01 1.16D+00 1.62D+00 2.46D+00 CP: 2.66D+00 2.60D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.51D+00 1.61D+00 1.40D+00 E= -4347.28377266457 Delta-E= -0.000000022701 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28377266457 IErMin=14 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-05 0.683D-03-0.145D-03-0.364D-02-0.201D-02 0.156D-01 Coeff-Com: 0.127D-03-0.585D-01 0.721D-01 0.114D+00-0.214D+00-0.260D+00 Coeff-Com: 0.241D+00 0.109D+01 Coeff: -0.543D-05 0.683D-03-0.145D-03-0.364D-02-0.201D-02 0.156D-01 Coeff: 0.127D-03-0.585D-01 0.721D-01 0.114D+00-0.214D+00-0.260D+00 Coeff: 0.241D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.08D-06 DE=-2.27D-08 OVMax= 2.88D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.68D-09 CP: 1.00D+00 8.94D-01 1.16D+00 1.62D+00 2.46D+00 CP: 2.66D+00 2.61D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.63D+00 1.69D+00 1.67D+00 1.37D+00 E= -4347.28377265731 Delta-E= 0.000000007261 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.28377266457 IErMin=15 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 4.24D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.731D-03 0.455D-04-0.289D-02-0.339D-02 0.104D-01 Coeff-Com: 0.801D-02-0.327D-01-0.440D-02 0.601D-01 0.355D-01-0.139D+00 Coeff-Com: -0.250D+00 0.175D+00 0.114D+01 Coeff: -0.109D-04 0.731D-03 0.455D-04-0.289D-02-0.339D-02 0.104D-01 Coeff: 0.801D-02-0.327D-01-0.440D-02 0.601D-01 0.355D-01-0.139D+00 Coeff: -0.250D+00 0.175D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=8.26D-07 DE= 7.26D-09 OVMax= 1.22D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 5.78D-09 CP: 1.00D+00 8.94D-01 1.16D+00 1.62D+00 2.46D+00 CP: 2.66D+00 2.61D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.69D+00 1.72D+00 1.78D+00 1.65D+00 1.44D+00 E= -4347.28377278183 Delta-E= -0.000000124517 Rises=F Damp=F DIIS: error= 6.40D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4347.28377278183 IErMin=16 ErrMin= 6.40D-09 ErrMax= 6.40D-09 EMaxC= 1.00D-01 BMatC= 8.17D-15 BMatP= 4.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-05-0.254D-03 0.389D-04 0.123D-02 0.821D-03-0.490D-02 Coeff-Com: -0.125D-02 0.191D-01-0.210D-01-0.335D-01 0.604D-01 0.645D-01 Coeff-Com: -0.528D-01-0.266D+00-0.752D-01 0.131D+01 Coeff: 0.260D-05-0.254D-03 0.389D-04 0.123D-02 0.821D-03-0.490D-02 Coeff: -0.125D-02 0.191D-01-0.210D-01-0.335D-01 0.604D-01 0.645D-01 Coeff: -0.528D-01-0.266D+00-0.752D-01 0.131D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=3.20D-07 DE=-1.25D-07 OVMax= 4.77D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377278 A.U. after 16 cycles Convg = 0.4366D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004644958D+03 PE=-4.113346644890D+04 EE= 1.929877179298D+04 Leave Link 502 at Thu Jul 31 04:00:57 2008, MaxMem= 1009254400 cpu: 9410.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95274. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 04:03:12 2008, MaxMem= 1009254400 cpu: 241.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 04:03:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 04:23:49 2008, MaxMem= 1009254400 cpu: 2417.6 (Enter /share/apps//g03/l716.exe) Dipole =-3.06954462D-12-4.23483471D-12-3.99966358D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000271556 2 47 -0.002999636 -0.007029216 0.000024477 3 47 -0.002999636 0.007029216 0.000024477 4 47 0.002999636 -0.007029216 0.000024477 5 47 0.002999636 0.007029216 0.000024477 6 47 0.000531321 0.000401533 -0.002268676 7 47 -0.000490122 0.000000000 0.000837591 8 47 0.000531321 -0.000401533 -0.002268676 9 47 0.000000000 -0.001299307 0.000625088 10 47 0.000000000 0.000000000 0.005417858 11 47 0.000000000 0.001299307 0.000625088 12 47 -0.000531321 0.000401533 -0.002268676 13 47 0.000490122 0.000000000 0.000837591 14 47 -0.000531321 -0.000401533 -0.002268676 15 47 0.001806832 -0.000634954 -0.000573768 16 47 0.003510432 -0.003218117 -0.001219038 17 47 -0.003510432 -0.003218117 -0.001219038 18 47 -0.001806832 -0.000634954 -0.000573768 19 47 0.002122770 0.000980390 -0.000200062 20 47 0.004940300 0.000492033 0.002083374 21 47 -0.004940300 0.000492033 0.002083374 22 47 -0.002122770 0.000980390 -0.000200062 23 47 0.002122770 -0.000980390 -0.000200062 24 47 0.004940300 -0.000492033 0.002083374 25 47 -0.004940300 -0.000492033 0.002083374 26 47 -0.002122770 -0.000980390 -0.000200062 27 47 0.001806832 0.000634954 -0.000573768 28 47 0.003510432 0.003218117 -0.001219038 29 47 -0.003510432 0.003218117 -0.001219038 30 47 -0.001806832 0.000634954 -0.000573768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007029216 RMS 0.002454246 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000272( 61) 2 Ag -0.003000( 2) -0.007029( 32) 0.000024( 62) 3 Ag -0.003000( 3) 0.007029( 33) 0.000024( 63) 4 Ag 0.003000( 4) -0.007029( 34) 0.000024( 64) 5 Ag 0.003000( 5) 0.007029( 35) 0.000024( 65) 6 Ag 0.000531( 6) 0.000402( 36) -0.002269( 66) 7 Ag -0.000490( 7) 0.000000( 37) 0.000838( 67) 8 Ag 0.000531( 8) -0.000402( 38) -0.002269( 68) 9 Ag 0.000000( 9) -0.001299( 39) 0.000625( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005418( 70) 11 Ag 0.000000( 11) 0.001299( 41) 0.000625( 71) 12 Ag -0.000531( 12) 0.000402( 42) -0.002269( 72) 13 Ag 0.000490( 13) 0.000000( 43) 0.000838( 73) 14 Ag -0.000531( 14) -0.000402( 44) -0.002269( 74) 15 Ag 0.001807( 15) -0.000635( 45) -0.000574( 75) 16 Ag 0.003510( 16) -0.003218( 46) -0.001219( 76) 17 Ag -0.003510( 17) -0.003218( 47) -0.001219( 77) 18 Ag -0.001807( 18) -0.000635( 48) -0.000574( 78) 19 Ag 0.002123( 19) 0.000980( 49) -0.000200( 79) 20 Ag 0.004940( 20) 0.000492( 50) 0.002083( 80) 21 Ag -0.004940( 21) 0.000492( 51) 0.002083( 81) 22 Ag -0.002123( 22) 0.000980( 52) -0.000200( 82) 23 Ag 0.002123( 23) -0.000980( 53) -0.000200( 83) 24 Ag 0.004940( 24) -0.000492( 54) 0.002083( 84) 25 Ag -0.004940( 25) -0.000492( 55) 0.002083( 85) 26 Ag -0.002123( 26) -0.000980( 56) -0.000200( 86) 27 Ag 0.001807( 27) 0.000635( 57) -0.000574( 87) 28 Ag 0.003510( 28) 0.003218( 58) -0.001219( 88) 29 Ag -0.003510( 29) 0.003218( 59) -0.001219( 89) 30 Ag -0.001807( 30) 0.000635( 60) -0.000574( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007029216 RMS 0.002454246 Leave Link 716 at Thu Jul 31 04:24:01 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 48 52 53 54 56 57 55 Trust test=-1.03D+00 RLast= 2.03D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 2.18509 x 1.04382 0.86126 b 0.04504 0.03550 0.25230 y -2.18854 -1.68268 -0.12440 3.63970 d -0.66166 -0.38526 -0.10602 0.74385 0.43817 c 1.23327 0.88593 0.09222 -2.05416 -0.38307 c c 1.22504 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89724 0.00042 0.00000 0.02890 0.02890 2.92614 x 4.20251 0.00010 0.00000 0.00669 0.00669 4.20920 b 5.89890 -0.00015 0.00000 -0.01043 -0.01043 5.88847 y 8.37491 -0.00073 0.00000 -0.05000 -0.05000 8.32491 d 8.76997 -0.00031 0.00000 -0.02092 -0.02092 8.74905 c 12.47426 0.00036 0.00000 0.02475 0.02475 12.49900 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.027504 0.001200 NO Predicted change in Energy=-1.470175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 04:24:40 2008, MaxMem= 1009254400 cpu: 56.1 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.548446 -1.548446 2.227415 3 3 Ag 0 -1.548446 1.548446 2.227415 4 4 Ag 0 1.548446 -1.548446 2.227415 5 5 Ag 0 1.548446 1.548446 2.227415 6 6 Ag 0 -3.116045 -3.116045 4.405355 7 7 Ag 0 -3.116045 0.000000 4.405355 8 8 Ag 0 -3.116045 3.116045 4.405355 9 9 Ag 0 0.000000 -3.116045 4.405355 10 10 Ag 0 0.000000 0.000000 4.405355 11 11 Ag 0 0.000000 3.116045 4.405355 12 12 Ag 0 3.116045 -3.116045 4.405355 13 13 Ag 0 3.116045 0.000000 4.405355 14 14 Ag 0 3.116045 3.116045 4.405355 15 15 Ag 0 -4.629796 -4.629796 6.614187 16 16 Ag 0 -1.548446 -4.629796 6.614187 17 17 Ag 0 1.548446 -4.629796 6.614187 18 18 Ag 0 4.629796 -4.629796 6.614187 19 19 Ag 0 -4.629796 -1.548446 6.614187 20 20 Ag 0 -1.548446 -1.548446 6.614187 21 21 Ag 0 1.548446 -1.548446 6.614187 22 22 Ag 0 4.629796 -1.548446 6.614187 23 23 Ag 0 -4.629796 1.548446 6.614187 24 24 Ag 0 -1.548446 1.548446 6.614187 25 25 Ag 0 1.548446 1.548446 6.614187 26 26 Ag 0 4.629796 1.548446 6.614187 27 27 Ag 0 -4.629796 4.629796 6.614187 28 28 Ag 0 -1.548446 4.629796 6.614187 29 29 Ag 0 1.548446 4.629796 6.614187 30 30 Ag 0 4.629796 4.629796 6.614187 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.548446 -1.548446 2.227415 3 47 10471001 -1.548446 1.548446 2.227415 4 47 10471001 1.548446 -1.548446 2.227415 5 47 10471001 1.548446 1.548446 2.227415 6 47 10471001 -3.116045 -3.116045 4.405355 7 47 10471001 -3.116045 0.000000 4.405355 8 47 10471001 -3.116045 3.116045 4.405355 9 47 10471001 0.000000 -3.116045 4.405355 10 47 10471001 0.000000 0.000000 4.405355 11 47 10471001 0.000000 3.116045 4.405355 12 47 10471001 3.116045 -3.116045 4.405355 13 47 10471001 3.116045 0.000000 4.405355 14 47 10471001 3.116045 3.116045 4.405355 15 47 10471001 -4.629796 -4.629796 6.614187 16 47 10471001 -1.548446 -4.629796 6.614187 17 47 10471001 1.548446 -4.629796 6.614187 18 47 10471001 4.629796 -4.629796 6.614187 19 47 10471001 -4.629796 -1.548446 6.614187 20 47 10471001 -1.548446 -1.548446 6.614187 21 47 10471001 1.548446 -1.548446 6.614187 22 47 10471001 4.629796 -1.548446 6.614187 23 47 10471001 -4.629796 1.548446 6.614187 24 47 10471001 -1.548446 1.548446 6.614187 25 47 10471001 1.548446 1.548446 6.614187 26 47 10471001 4.629796 1.548446 6.614187 27 47 10471001 -4.629796 4.629796 6.614187 28 47 10471001 -1.548446 4.629796 6.614187 29 47 10471001 1.548446 4.629796 6.614187 30 47 10471001 4.629796 4.629796 6.614187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.123580 0.000000 3 Ag 3.123580 3.096893 0.000000 4 Ag 3.123580 3.096893 4.379668 0.000000 5 Ag 3.123580 4.379668 3.096893 3.096893 0.000000 6 Ag 6.231101 3.107756 5.381288 5.381288 6.946825 7 Ag 5.396007 3.098140 3.098140 5.375740 5.375740 8 Ag 6.231101 5.381288 3.107756 6.946825 5.381288 9 Ag 5.396007 3.098140 5.375740 3.098140 5.375740 10 Ag 4.405355 3.088494 3.088494 3.088494 3.088494 11 Ag 5.396007 5.375740 3.098140 5.375740 3.098140 12 Ag 6.231101 5.381288 6.946825 3.107756 5.381288 13 Ag 5.396007 5.375740 5.375740 3.098140 3.098140 14 Ag 6.231101 6.946825 5.381288 5.381288 3.107756 15 Ag 9.306852 6.183300 8.179802 8.179802 9.776765 16 Ag 8.220716 5.360829 7.577232 6.191060 8.185670 17 Ag 8.220716 6.191060 8.185670 5.360829 7.577232 18 Ag 9.306852 8.179802 9.776765 6.183300 8.179802 19 Ag 8.220716 5.360829 6.191060 7.577232 8.185670 20 Ag 6.967270 4.386772 5.369778 5.369778 6.198811 21 Ag 6.967270 5.369778 6.198811 4.386772 5.369778 22 Ag 8.220716 7.577232 8.185670 5.360829 6.191060 23 Ag 8.220716 6.191060 5.360829 8.185670 7.577232 24 Ag 6.967270 5.369778 4.386772 6.198811 5.369778 25 Ag 6.967270 6.198811 5.369778 5.369778 4.386772 26 Ag 8.220716 8.185670 7.577232 6.191060 5.360829 27 Ag 9.306852 8.179802 6.183300 9.776765 8.179802 28 Ag 8.220716 7.577232 5.360829 8.185670 6.191060 29 Ag 8.220716 8.185670 6.191060 7.577232 5.360829 30 Ag 9.306852 9.776765 8.179802 8.179802 6.183300 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.116045 0.000000 8 Ag 6.232089 3.116045 0.000000 9 Ag 3.116045 4.406753 6.967688 0.000000 10 Ag 4.406753 3.116045 4.406753 3.116045 0.000000 11 Ag 6.967688 4.406753 3.116045 6.232089 3.116045 12 Ag 6.232089 6.967688 8.813505 3.116045 4.406753 13 Ag 6.967688 6.232089 6.967688 4.406753 3.116045 14 Ag 8.813505 6.967688 6.232089 6.967688 4.406753 15 Ag 3.076008 5.348401 8.195635 5.348401 6.910062 16 Ag 3.102861 5.363890 8.205751 3.093230 5.358324 17 Ag 5.378463 6.933356 9.307763 3.093230 5.358324 18 Ag 8.195635 9.290425 11.174749 5.348401 6.910062 19 Ag 3.102861 3.093230 5.378463 5.363890 5.358324 20 Ag 3.129484 3.119934 5.393865 3.119934 3.110356 21 Ag 5.393865 5.388330 6.956572 3.119934 3.110356 22 Ag 8.205751 8.202114 9.307763 5.363890 5.358324 23 Ag 5.378463 3.093230 3.102861 6.933356 5.358324 24 Ag 5.393865 3.119934 3.129484 5.388330 3.110356 25 Ag 6.956572 5.388330 5.393865 5.388330 3.110356 26 Ag 9.307763 8.202114 8.205751 6.933356 5.358324 27 Ag 8.195635 5.348401 3.076008 9.290425 6.910062 28 Ag 8.205751 5.363890 3.102861 8.202114 5.358324 29 Ag 9.307763 6.933356 5.378463 8.202114 5.358324 30 Ag 11.174749 9.290425 8.195635 9.290425 6.910062 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.967688 0.000000 13 Ag 4.406753 3.116045 0.000000 14 Ag 3.116045 6.232089 3.116045 0.000000 15 Ag 9.290425 8.195635 9.290425 11.174749 0.000000 16 Ag 8.202114 5.378463 6.933356 9.307763 3.081349 17 Ag 8.202114 3.102861 5.363890 8.205751 6.178242 18 Ag 9.290425 3.076008 5.348401 8.195635 9.259592 19 Ag 6.933356 8.205751 8.202114 9.307763 3.081349 20 Ag 5.388330 5.393865 5.388330 6.956572 4.357686 21 Ag 5.388330 3.129484 3.119934 5.393865 6.904013 22 Ag 6.933356 3.102861 3.093230 5.378463 9.758829 23 Ag 5.363890 9.307763 8.202114 8.205751 6.178242 24 Ag 3.119934 6.956572 5.388330 5.393865 6.904013 25 Ag 3.119934 5.393865 3.119934 3.129484 8.737354 26 Ag 5.363890 5.378463 3.093230 3.102861 11.131519 27 Ag 5.348401 11.174749 9.290425 8.195635 9.259592 28 Ag 3.093230 9.307763 6.933356 5.378463 9.758829 29 Ag 3.093230 8.205751 5.363890 3.102861 11.131519 30 Ag 5.348401 8.195635 5.348401 3.076008 13.095040 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.096893 0.000000 18 Ag 6.178242 3.081349 0.000000 19 Ag 4.357686 6.904013 9.758829 0.000000 20 Ag 3.081349 4.368691 6.904013 3.081349 0.000000 21 Ag 4.368691 3.081349 4.357686 6.178242 3.096893 22 Ag 6.904013 4.357686 3.081349 9.259592 6.178242 23 Ag 6.904013 8.737354 11.131519 3.096893 4.368691 24 Ag 6.178242 6.910964 8.737354 4.368691 3.096893 25 Ag 6.910964 6.178242 6.904013 6.910964 4.379668 26 Ag 8.737354 6.904013 6.178242 9.763748 6.910964 27 Ag 9.758829 11.131519 13.095040 6.178242 6.904013 28 Ag 9.259592 9.763748 11.131519 6.904013 6.178242 29 Ag 9.763748 9.259592 9.758829 8.737354 6.910964 30 Ag 11.131519 9.758829 9.259592 11.131519 8.737354 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.081349 0.000000 23 Ag 6.910964 9.763748 0.000000 24 Ag 4.379668 6.910964 3.081349 0.000000 25 Ag 3.096893 4.368691 6.178242 3.096893 0.000000 26 Ag 4.368691 3.096893 9.259592 6.178242 3.081349 27 Ag 8.737354 11.131519 3.081349 4.357686 6.904013 28 Ag 6.910964 8.737354 4.357686 3.081349 4.368691 29 Ag 6.178242 6.904013 6.904013 4.368691 3.081349 30 Ag 6.904013 6.178242 9.758829 6.904013 4.357686 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.758829 0.000000 28 Ag 6.904013 3.081349 0.000000 29 Ag 4.357686 6.178242 3.096893 0.000000 30 Ag 3.081349 9.259592 6.178242 3.081349 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.146162 2 47 10471001 1.548446 1.548446 2.918747 3 47 10471001 -1.548446 1.548446 2.918747 4 47 10471001 1.548446 -1.548446 2.918747 5 47 10471001 -1.548446 -1.548446 2.918747 6 47 10471001 3.116045 3.116045 0.740807 7 47 10471001 0.000000 3.116045 0.740807 8 47 10471001 -3.116045 3.116045 0.740807 9 47 10471001 3.116045 0.000000 0.740807 10 47 10471001 0.000000 0.000000 0.740807 11 47 10471001 -3.116045 0.000000 0.740807 12 47 10471001 3.116045 -3.116045 0.740807 13 47 10471001 0.000000 -3.116045 0.740807 14 47 10471001 -3.116045 -3.116045 0.740807 15 47 10471001 4.629796 4.629796 -1.468026 16 47 10471001 4.629796 1.548446 -1.468026 17 47 10471001 4.629796 -1.548446 -1.468026 18 47 10471001 4.629796 -4.629796 -1.468026 19 47 10471001 1.548446 4.629796 -1.468026 20 47 10471001 1.548446 1.548446 -1.468026 21 47 10471001 1.548446 -1.548446 -1.468026 22 47 10471001 1.548446 -4.629796 -1.468026 23 47 10471001 -1.548446 4.629796 -1.468026 24 47 10471001 -1.548446 1.548446 -1.468026 25 47 10471001 -1.548446 -1.548446 -1.468026 26 47 10471001 -1.548446 -4.629796 -1.468026 27 47 10471001 -4.629796 4.629796 -1.468026 28 47 10471001 -4.629796 1.548446 -1.468026 29 47 10471001 -4.629796 -1.548446 -1.468026 30 47 10471001 -4.629796 -4.629796 -1.468026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0131868 0.0131868 0.0091435 Leave Link 202 at Thu Jul 31 04:24:53 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15840.4948713675 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 04:25:10 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95140. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 04:26:36 2008, MaxMem= 1009254400 cpu: 149.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 04:26:47 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?J) (?J) (?J) (?F) (?I) (?F) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?J) (?J) (?F) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?J) (?F) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (E) (E) (E) (E) (B1) (?F) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29643.9205710770 Leave Link 401 at Thu Jul 31 04:27:48 2008, MaxMem= 1009254400 cpu: 98.9 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28161274332 DIIS: error= 6.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28161274332 IErMin= 1 ErrMin= 6.53D-03 ErrMax= 6.53D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 GapD= 0.156 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.17D-04 MaxDP=2.65D-01 OVMax= 1.07D-02 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 7.10D-04 CP: 9.96D-01 E= -4347.28280816034 Delta-E= -0.001195417015 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28280816034 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 2.68D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.113D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.23D-02 DE=-1.20D-03 OVMax= 5.19D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 9.96D-01 9.70D-01 E= -4347.28288081039 Delta-E= -0.000072650058 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28288081039 IErMin= 2 ErrMin= 2.00D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: -0.125D-01 0.460D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-01 0.459D+00 0.554D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=1.32D-02 DE=-7.27D-05 OVMax= 3.61D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 6.09D-05 CP: 9.95D-01 9.67D-01 1.00D+00 E= -4347.28293362602 Delta-E= -0.000052815627 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28293362602 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.456D-03-0.132D+00 0.133D+00 0.998D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.455D-03-0.132D+00 0.133D+00 0.998D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=5.47D-03 DE=-5.28D-05 OVMax= 2.71D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.95D-01 9.59D-01 1.19D+00 1.16D+00 E= -4347.28295177875 Delta-E= -0.000018152728 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28295177875 IErMin= 5 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.121D+00-0.588D-01 0.162D+00 0.102D+01 Coeff: 0.249D-02-0.121D+00-0.588D-01 0.162D+00 0.102D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=3.01D-03 DE=-1.82D-05 OVMax= 2.43D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 9.95D-01 9.61D-01 1.24D+00 1.32D+00 1.60D+00 E= -4347.28295858281 Delta-E= -0.000006804064 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28295858281 IErMin= 6 ErrMin= 3.37D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.758D-01-0.118D-01-0.340D+00-0.312D+00 0.159D+01 Coeff: -0.734D-03 0.758D-01-0.118D-01-0.340D+00-0.312D+00 0.159D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.97D-03 DE=-6.80D-06 OVMax= 2.40D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.69D-06 CP: 9.95D-01 9.64D-01 1.23D+00 1.40D+00 2.38D+00 CP: 1.82D+00 E= -4347.28296195170 Delta-E= -0.000003368888 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28296195170 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 1.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-03 0.494D-01 0.921D-02-0.131D+00-0.313D+00 0.430D+00 Coeff-Com: 0.956D+00 Coeff: -0.730D-03 0.494D-01 0.921D-02-0.131D+00-0.313D+00 0.430D+00 Coeff: 0.956D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=1.00D-03 DE=-3.37D-06 OVMax= 1.01D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 9.95D-01 9.66D-01 1.23D+00 1.42D+00 2.60D+00 CP: 2.29D+00 1.54D+00 E= -4347.28296262769 Delta-E= -0.000000675991 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28296262769 IErMin= 8 ErrMin= 5.74D-06 ErrMax= 5.74D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.219D-01 0.416D-02 0.109D+00 0.602D-01-0.455D+00 Coeff-Com: 0.150D+00 0.115D+01 Coeff: 0.190D-03-0.219D-01 0.416D-02 0.109D+00 0.602D-01-0.455D+00 Coeff: 0.150D+00 0.115D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=4.21D-04 DE=-6.76D-07 OVMax= 6.32D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 9.95D-01 9.67D-01 1.23D+00 1.43D+00 2.67D+00 CP: 2.49D+00 2.07D+00 1.69D+00 E= -4347.28296287232 Delta-E= -0.000000244629 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28296287232 IErMin= 9 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.195D-01-0.218D-02 0.708D-01 0.983D-01-0.282D+00 Coeff-Com: -0.159D+00 0.455D+00 0.839D+00 Coeff: 0.235D-03-0.195D-01-0.218D-02 0.708D-01 0.983D-01-0.282D+00 Coeff: -0.159D+00 0.455D+00 0.839D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.91D-04 DE=-2.45D-07 OVMax= 4.00D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 9.95D-01 9.67D-01 1.23D+00 1.43D+00 2.68D+00 CP: 2.60D+00 2.26D+00 2.23D+00 1.27D+00 E= -4347.28296296708 Delta-E= -0.000000094762 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28296296708 IErMin=10 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 4.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.122D-01-0.294D-02-0.540D-01-0.481D-01 0.235D+00 Coeff-Com: -0.108D-01-0.654D+00 0.470D-01 0.148D+01 Coeff: -0.111D-03 0.122D-01-0.294D-02-0.540D-01-0.481D-01 0.235D+00 Coeff: -0.108D-01-0.654D+00 0.470D-01 0.148D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.22D-04 DE=-9.48D-08 OVMax= 4.56D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 9.95D-01 9.68D-01 1.23D+00 1.43D+00 2.69D+00 CP: 2.71D+00 2.43D+00 2.80D+00 2.00D+00 1.87D+00 E= -4347.28296303523 Delta-E= -0.000000068147 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28296303523 IErMin=11 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.643D-02 0.476D-03-0.212D-01-0.337D-01 0.843D-01 Coeff-Com: 0.705D-01-0.137D+00-0.257D+00-0.120D+00 0.141D+01 Coeff: -0.766D-04 0.643D-02 0.476D-03-0.212D-01-0.337D-01 0.843D-01 Coeff: 0.705D-01-0.137D+00-0.257D+00-0.120D+00 0.141D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.85D-04 DE=-6.81D-08 OVMax= 2.83D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 9.95D-01 9.68D-01 1.22D+00 1.43D+00 2.69D+00 CP: 2.77D+00 2.50D+00 3.00D+00 2.45D+00 2.65D+00 CP: 1.72D+00 E= -4347.28296305523 Delta-E= -0.000000020002 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4347.28296305523 IErMin=12 ErrMin= 8.40D-07 ErrMax= 8.40D-07 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.318D-02 0.839D-03 0.167D-01 0.960D-02-0.704D-01 Coeff-Com: 0.232D-01 0.217D+00-0.727D-01-0.571D+00 0.250D+00 0.120D+01 Coeff: 0.259D-04-0.318D-02 0.839D-03 0.167D-01 0.960D-02-0.704D-01 Coeff: 0.232D-01 0.217D+00-0.727D-01-0.571D+00 0.250D+00 0.120D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=8.76D-05 DE=-2.00D-08 OVMax= 1.57D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.80D+00 2.55D+00 3.00D+00 2.69D+00 3.00D+00 CP: 2.21D+00 2.03D+00 E= -4347.28296306037 Delta-E= -0.000000005140 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28296306037 IErMin=13 ErrMin= 4.53D-07 ErrMax= 4.53D-07 EMaxC= 1.00D-01 BMatC= 5.19D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.160D-02-0.547D-03 0.541D-02 0.841D-02-0.191D-01 Coeff-Com: -0.223D-01 0.228D-01 0.820D-01 0.764D-01-0.454D+00-0.204D-01 Coeff-Com: 0.132D+01 Coeff: 0.207D-04-0.160D-02-0.547D-03 0.541D-02 0.841D-02-0.191D-01 Coeff: -0.223D-01 0.228D-01 0.820D-01 0.764D-01-0.454D+00-0.204D-01 Coeff: 0.132D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=3.21D-05 DE=-5.14D-09 OVMax= 6.73D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.81D+00 2.57D+00 3.00D+00 2.82D+00 3.00D+00 CP: 2.37D+00 2.70D+00 1.55D+00 E= -4347.28296306854 Delta-E= -0.000000008164 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4347.28296306854 IErMin=14 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 5.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-05 0.754D-03-0.365D-03-0.415D-02-0.206D-02 0.190D-01 Coeff-Com: -0.936D-02-0.614D-01 0.331D-01 0.177D+00-0.138D+00-0.324D+00 Coeff-Com: 0.130D+00 0.118D+01 Coeff: -0.539D-05 0.754D-03-0.365D-03-0.415D-02-0.206D-02 0.190D-01 Coeff: -0.936D-02-0.614D-01 0.331D-01 0.177D+00-0.138D+00-0.324D+00 Coeff: 0.130D+00 0.118D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.41D-05 DE=-8.16D-09 OVMax= 2.33D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.82D+00 2.58D+00 3.00D+00 2.88D+00 3.00D+00 CP: 2.39D+00 2.99D+00 1.88D+00 1.50D+00 E= -4347.28296305359 Delta-E= 0.000000014945 Rises=F Damp=F DIIS: error= 9.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4347.28296306854 IErMin=15 ErrMin= 9.59D-08 ErrMax= 9.59D-08 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-05 0.561D-03 0.940D-04-0.200D-02-0.273D-02 0.806D-02 Coeff-Com: 0.494D-02-0.132D-01-0.201D-01-0.206D-03 0.102D+00-0.166D-01 Coeff-Com: -0.336D+00 0.919D-01 0.118D+01 Coeff: -0.685D-05 0.561D-03 0.940D-04-0.200D-02-0.273D-02 0.806D-02 Coeff: 0.494D-02-0.132D-01-0.201D-01-0.206D-03 0.102D+00-0.166D-01 Coeff: -0.336D+00 0.919D-01 0.118D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=5.99D-06 DE= 1.49D-08 OVMax= 9.81D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.82D+00 2.57D+00 3.00D+00 2.90D+00 3.00D+00 CP: 2.38D+00 3.00D+00 1.99D+00 1.74D+00 1.48D+00 E= -4347.28296305248 Delta-E= 0.000000001110 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4347.28296306854 IErMin=16 ErrMin= 3.87D-08 ErrMax= 3.87D-08 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 2.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-05-0.260D-03 0.330D-04 0.121D-02 0.924D-03-0.510D-02 Coeff-Com: 0.117D-03 0.143D-01-0.120D-02-0.305D-01-0.348D-02 0.724D-01 Coeff-Com: 0.595D-01-0.281D+00-0.270D+00 0.144D+01 Coeff: 0.229D-05-0.260D-03 0.330D-04 0.121D-02 0.924D-03-0.510D-02 Coeff: 0.117D-03 0.143D-01-0.120D-02-0.305D-01-0.348D-02 0.724D-01 Coeff: 0.595D-01-0.281D+00-0.270D+00 0.144D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=3.24D-06 DE= 1.11D-09 OVMax= 4.43D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.82D+00 2.57D+00 3.00D+00 2.90D+00 3.00D+00 CP: 2.38D+00 3.00D+00 2.02D+00 1.85D+00 1.78D+00 CP: 1.41D+00 E= -4347.28296303735 Delta-E= 0.000000015134 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4347.28296306854 IErMin=17 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 5.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.965D-04-0.123D-05 0.318D-03 0.448D-03-0.136D-02 Coeff-Com: -0.899D-03 0.230D-02 0.349D-02-0.564D-04-0.192D-01 0.490D-02 Coeff-Com: 0.588D-01-0.198D-01-0.215D+00 0.636D-01 0.112D+01 Coeff: 0.113D-05-0.965D-04-0.123D-05 0.318D-03 0.448D-03-0.136D-02 Coeff: -0.899D-03 0.230D-02 0.349D-02-0.564D-04-0.192D-01 0.490D-02 Coeff: 0.588D-01-0.198D-01-0.215D+00 0.636D-01 0.112D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.48D-06 DE= 1.51D-08 OVMax= 1.73D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.82D+00 2.57D+00 3.00D+00 2.90D+00 3.00D+00 CP: 2.38D+00 3.00D+00 2.02D+00 1.88D+00 1.86D+00 CP: 1.57D+00 1.46D+00 E= -4347.28296293814 Delta-E= 0.000000099208 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=14 EnMin= -4347.28296306854 IErMin=18 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-06 0.655D-04-0.975D-05-0.316D-03-0.224D-03 0.135D-02 Coeff-Com: -0.161D-03-0.397D-02 0.773D-03 0.956D-02-0.252D-02-0.199D-01 Coeff-Com: -0.522D-02 0.689D-01 0.483D-01-0.372D+00 0.219D-01 0.125D+01 Coeff: -0.573D-06 0.655D-04-0.975D-05-0.316D-03-0.224D-03 0.135D-02 Coeff: -0.161D-03-0.397D-02 0.773D-03 0.956D-02-0.252D-02-0.199D-01 Coeff: -0.522D-02 0.689D-01 0.483D-01-0.372D+00 0.219D-01 0.125D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=3.21D-07 DE= 9.92D-08 OVMax= 1.01D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 19 Pass 1 IDiag 1: RMSU= 6.25D-09 CP: 9.95D-01 9.68D-01 1.22D+00 1.44D+00 2.68D+00 CP: 2.82D+00 2.57D+00 3.00D+00 2.90D+00 3.00D+00 CP: 2.38D+00 3.00D+00 2.03D+00 1.89D+00 1.87D+00 CP: 1.63D+00 1.77D+00 1.27D+00 E= -4347.28296297669 Delta-E= -0.000000038552 Rises=F Damp=F DIIS: error= 5.32D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=14 EnMin= -4347.28296306854 IErMin=19 ErrMin= 5.32D-09 ErrMax= 5.32D-09 EMaxC= 1.00D-01 BMatC= 5.55D-15 BMatP= 3.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.14D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.42D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.19D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.55D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.487D-05 0.979D-05 0.827D-04 0.279D-04-0.337D-03-0.543D-03 Coeff-Com: 0.252D-02-0.222D-03-0.717D-02 0.213D-03 0.338D-01-0.961D-02 Coeff-Com: -0.178D+00-0.586D-01 0.122D+01 Coeff: 0.487D-05 0.979D-05 0.827D-04 0.279D-04-0.337D-03-0.543D-03 Coeff: 0.252D-02-0.222D-03-0.717D-02 0.213D-03 0.338D-01-0.961D-02 Coeff: -0.178D+00-0.586D-01 0.122D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=1.46D-07 DE=-3.86D-08 OVMax= 4.06D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28296298 A.U. after 19 cycles Convg = 0.2950D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635013786536D+03 PE=-4.110967102519D+04 EE= 1.928687940431D+04 Leave Link 502 at Thu Jul 31 06:05:26 2008, MaxMem= 1009254400 cpu: 11627.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27163 LenP2D= 95140. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 06:07:44 2008, MaxMem= 1009254400 cpu: 251.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 06:07:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 06:28:07 2008, MaxMem= 1009254400 cpu: 2389.4 (Enter /share/apps//g03/l716.exe) Dipole = 4.29167812D-12 8.75388650D-12-3.92160378D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000942826 2 47 -0.002372558 -0.006093408 -0.001179317 3 47 -0.002372558 0.006093408 -0.001179317 4 47 0.002372558 -0.006093408 -0.001179317 5 47 0.002372558 0.006093408 -0.001179317 6 47 0.000248249 0.000037406 -0.001462339 7 47 -0.001057867 0.000000000 0.002825900 8 47 0.000248249 -0.000037406 -0.001462339 9 47 0.000000000 -0.002020470 0.002633010 10 47 0.000000000 0.000000000 0.007692867 11 47 0.000000000 0.002020470 0.002633010 12 47 -0.000248249 0.000037406 -0.001462339 13 47 0.001057867 0.000000000 0.002825900 14 47 -0.000248249 -0.000037406 -0.001462339 15 47 0.001600343 -0.000924106 -0.000708385 16 47 0.004570045 -0.003177830 -0.001797729 17 47 -0.004570045 -0.003177830 -0.001797729 18 47 -0.001600343 -0.000924106 -0.000708385 19 47 0.002206246 0.002099231 -0.000772983 20 47 0.006108454 0.001775069 0.001032374 21 47 -0.006108454 0.001775069 0.001032374 22 47 -0.002206246 0.002099231 -0.000772983 23 47 0.002206246 -0.002099231 -0.000772983 24 47 0.006108454 -0.001775069 0.001032374 25 47 -0.006108454 -0.001775069 0.001032374 26 47 -0.002206246 -0.002099231 -0.000772983 27 47 0.001600343 0.000924106 -0.000708385 28 47 0.004570045 0.003177830 -0.001797729 29 47 -0.004570045 0.003177830 -0.001797729 30 47 -0.001600343 0.000924106 -0.000708385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007692867 RMS 0.002674675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000943( 61) 2 Ag -0.002373( 2) -0.006093( 32) -0.001179( 62) 3 Ag -0.002373( 3) 0.006093( 33) -0.001179( 63) 4 Ag 0.002373( 4) -0.006093( 34) -0.001179( 64) 5 Ag 0.002373( 5) 0.006093( 35) -0.001179( 65) 6 Ag 0.000248( 6) 0.000037( 36) -0.001462( 66) 7 Ag -0.001058( 7) 0.000000( 37) 0.002826( 67) 8 Ag 0.000248( 8) -0.000037( 38) -0.001462( 68) 9 Ag 0.000000( 9) -0.002020( 39) 0.002633( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.007693( 70) 11 Ag 0.000000( 11) 0.002020( 41) 0.002633( 71) 12 Ag -0.000248( 12) 0.000037( 42) -0.001462( 72) 13 Ag 0.001058( 13) 0.000000( 43) 0.002826( 73) 14 Ag -0.000248( 14) -0.000037( 44) -0.001462( 74) 15 Ag 0.001600( 15) -0.000924( 45) -0.000708( 75) 16 Ag 0.004570( 16) -0.003178( 46) -0.001798( 76) 17 Ag -0.004570( 17) -0.003178( 47) -0.001798( 77) 18 Ag -0.001600( 18) -0.000924( 48) -0.000708( 78) 19 Ag 0.002206( 19) 0.002099( 49) -0.000773( 79) 20 Ag 0.006108( 20) 0.001775( 50) 0.001032( 80) 21 Ag -0.006108( 21) 0.001775( 51) 0.001032( 81) 22 Ag -0.002206( 22) 0.002099( 52) -0.000773( 82) 23 Ag 0.002206( 23) -0.002099( 53) -0.000773( 83) 24 Ag 0.006108( 24) -0.001775( 54) 0.001032( 84) 25 Ag -0.006108( 25) -0.001775( 55) 0.001032( 85) 26 Ag -0.002206( 26) -0.002099( 56) -0.000773( 86) 27 Ag 0.001600( 27) 0.000924( 57) -0.000708( 87) 28 Ag 0.004570( 28) 0.003178( 58) -0.001798( 88) 29 Ag -0.004570( 29) 0.003178( 59) -0.001798( 89) 30 Ag -0.001600( 30) 0.000924( 60) -0.000708( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007692867 RMS 0.002674675 Leave Link 716 at Thu Jul 31 06:28:19 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 52 53 54 56 57 58 55 The second derivative matrix: a x b y d a 0.94737 x 0.20806 0.30034 b 0.25139 0.18863 0.30263 y -0.38995 -0.47556 -0.44723 1.03993 d 0.05388 0.10924 -0.15270 -0.31454 0.08691 c -0.12661 -0.04567 0.23700 -0.05638 0.33282 c c -0.19049 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96283. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.92614 -0.02435 -0.02752 0.00000 -0.02752 2.89862 x 4.20920 -0.00472 -0.01706 0.00000 -0.01706 4.19214 b 5.88847 0.00501 0.01000 0.00000 0.01000 5.89847 y 8.32491 0.01276 0.03676 0.00000 0.03676 8.36167 d 8.74905 0.00118 0.02025 0.00000 0.02025 8.76930 c 12.49900 -0.00899 -0.03558 0.00000 -0.03558 12.46343 Item Value Threshold Converged? Maximum Force 0.024347 0.000450 NO RMS Force 0.012146 0.000300 NO Maximum Displacement 0.036759 0.001800 NO RMS Displacement 0.026381 0.001200 NO Predicted change in Energy=-5.513702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 06:28:43 2008, MaxMem= 1009254400 cpu: 23.0 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533881 -1.533881 2.218387 3 3 Ag 0 -1.533881 1.533881 2.218387 4 4 Ag 0 1.533881 -1.533881 2.218387 5 5 Ag 0 1.533881 1.533881 2.218387 6 6 Ag 0 -3.121335 -3.121335 4.424807 7 7 Ag 0 -3.121335 0.000000 4.424807 8 8 Ag 0 -3.121335 3.121335 4.424807 9 9 Ag 0 0.000000 -3.121335 4.424807 10 10 Ag 0 0.000000 0.000000 4.424807 11 11 Ag 0 0.000000 3.121335 4.424807 12 12 Ag 0 3.121335 -3.121335 4.424807 13 13 Ag 0 3.121335 0.000000 4.424807 14 14 Ag 0 3.121335 3.121335 4.424807 15 15 Ag 0 -4.640513 -4.640513 6.595361 16 16 Ag 0 -1.533881 -4.640513 6.595361 17 17 Ag 0 1.533881 -4.640513 6.595361 18 18 Ag 0 4.640513 -4.640513 6.595361 19 19 Ag 0 -4.640513 -1.533881 6.595361 20 20 Ag 0 -1.533881 -1.533881 6.595361 21 21 Ag 0 1.533881 -1.533881 6.595361 22 22 Ag 0 4.640513 -1.533881 6.595361 23 23 Ag 0 -4.640513 1.533881 6.595361 24 24 Ag 0 -1.533881 1.533881 6.595361 25 25 Ag 0 1.533881 1.533881 6.595361 26 26 Ag 0 4.640513 1.533881 6.595361 27 27 Ag 0 -4.640513 4.640513 6.595361 28 28 Ag 0 -1.533881 4.640513 6.595361 29 29 Ag 0 1.533881 4.640513 6.595361 30 30 Ag 0 4.640513 4.640513 6.595361 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533881 -1.533881 2.218387 3 47 10471001 -1.533881 1.533881 2.218387 4 47 10471001 1.533881 -1.533881 2.218387 5 47 10471001 1.533881 1.533881 2.218387 6 47 10471001 -3.121335 -3.121335 4.424807 7 47 10471001 -3.121335 0.000000 4.424807 8 47 10471001 -3.121335 3.121335 4.424807 9 47 10471001 0.000000 -3.121335 4.424807 10 47 10471001 0.000000 0.000000 4.424807 11 47 10471001 0.000000 3.121335 4.424807 12 47 10471001 3.121335 -3.121335 4.424807 13 47 10471001 3.121335 0.000000 4.424807 14 47 10471001 3.121335 3.121335 4.424807 15 47 10471001 -4.640513 -4.640513 6.595361 16 47 10471001 -1.533881 -4.640513 6.595361 17 47 10471001 1.533881 -4.640513 6.595361 18 47 10471001 4.640513 -4.640513 6.595361 19 47 10471001 -4.640513 -1.533881 6.595361 20 47 10471001 -1.533881 -1.533881 6.595361 21 47 10471001 1.533881 -1.533881 6.595361 22 47 10471001 4.640513 -1.533881 6.595361 23 47 10471001 -4.640513 1.533881 6.595361 24 47 10471001 -1.533881 1.533881 6.595361 25 47 10471001 1.533881 1.533881 6.595361 26 47 10471001 4.640513 1.533881 6.595361 27 47 10471001 -4.640513 4.640513 6.595361 28 47 10471001 -1.533881 4.640513 6.595361 29 47 10471001 1.533881 4.640513 6.595361 30 47 10471001 4.640513 4.640513 6.595361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.102712 0.000000 3 Ag 3.102712 3.067762 0.000000 4 Ag 3.102712 3.067762 4.338471 0.000000 5 Ag 3.102712 4.338471 3.067762 3.067762 0.000000 6 Ag 6.250150 3.147747 5.390671 5.390671 6.943368 7 Ag 5.414947 3.121072 3.121072 5.375139 5.375139 8 Ag 6.250150 5.390671 3.147747 6.943368 5.390671 9 Ag 5.414947 3.121072 5.375139 3.121072 5.375139 10 Ag 4.424807 3.094168 3.094168 3.094168 3.094168 11 Ag 5.414947 5.375139 3.121072 5.375139 3.121072 12 Ag 6.250150 5.390671 6.943368 3.147747 5.390671 13 Ag 5.414947 5.375139 5.375139 3.121072 3.121072 14 Ag 6.250150 6.943368 5.390671 5.390671 3.147747 15 Ag 9.304166 6.201631 8.181210 8.181210 9.767507 16 Ag 8.208894 5.367408 7.568424 6.182251 8.166530 17 Ag 8.208894 6.182251 8.166530 5.367408 7.568424 18 Ag 9.304166 8.181210 9.767507 6.201631 8.181210 19 Ag 8.208894 5.367408 6.182251 7.568424 8.166530 20 Ag 6.942937 4.376974 5.345004 5.345004 6.162811 21 Ag 6.942937 5.345004 6.162811 4.376974 5.345004 22 Ag 8.208894 7.568424 8.166530 5.367408 6.182251 23 Ag 8.208894 6.182251 5.367408 8.166530 7.568424 24 Ag 6.942937 5.345004 4.376974 6.162811 5.345004 25 Ag 6.942937 6.162811 5.345004 5.345004 4.376974 26 Ag 8.208894 8.166530 7.568424 6.182251 5.367408 27 Ag 9.304166 8.181210 6.201631 9.767507 8.181210 28 Ag 8.208894 7.568424 5.367408 8.166530 6.182251 29 Ag 8.208894 8.166530 6.182251 7.568424 5.367408 30 Ag 9.304166 9.767507 8.181210 8.181210 6.201631 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121335 0.000000 8 Ag 6.242670 3.121335 0.000000 9 Ag 3.121335 4.414234 6.979517 0.000000 10 Ag 4.414234 3.121335 4.414234 3.121335 0.000000 11 Ag 6.979517 4.414234 3.121335 6.242670 3.121335 12 Ag 6.242670 6.979517 8.828468 3.121335 4.414234 13 Ag 6.979517 6.242670 6.979517 4.414234 3.121335 14 Ag 8.828468 6.979517 6.242670 6.979517 4.414234 15 Ag 3.054032 5.343554 8.201554 5.343554 6.912310 16 Ag 3.088562 5.363364 8.214475 3.061372 5.347752 17 Ag 5.356327 6.922189 9.307450 3.061372 5.347752 18 Ag 8.201554 9.300104 11.189453 5.343554 6.912310 19 Ag 3.088562 3.061372 5.356327 5.363364 5.347752 20 Ag 3.122711 3.095821 5.376091 3.095821 3.068695 21 Ag 5.376091 5.360516 6.932054 3.095821 3.068695 22 Ag 8.214475 8.204290 9.307450 5.363364 5.347752 23 Ag 5.356327 3.061372 3.088562 6.922189 5.347752 24 Ag 5.376091 3.095821 3.122711 5.360516 3.068695 25 Ag 6.932054 5.360516 5.376091 5.360516 3.068695 26 Ag 9.307450 8.204290 8.214475 6.922189 5.347752 27 Ag 8.201554 5.343554 3.054032 9.300104 6.912310 28 Ag 8.214475 5.363364 3.088562 8.204290 5.347752 29 Ag 9.307450 6.922189 5.356327 8.204290 5.347752 30 Ag 11.189453 9.300104 8.201554 9.300104 6.912310 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979517 0.000000 13 Ag 4.414234 3.121335 0.000000 14 Ag 3.121335 6.242670 3.121335 0.000000 15 Ag 9.300104 8.201554 9.300104 11.189453 0.000000 16 Ag 8.204290 5.356327 6.922189 9.307450 3.106632 17 Ag 8.204290 3.088562 5.363364 8.214475 6.174394 18 Ag 9.300104 3.054032 5.343554 8.201554 9.281026 19 Ag 6.922189 8.214475 8.204290 9.307450 3.106632 20 Ag 5.360516 5.376091 5.360516 6.932054 4.393441 21 Ag 5.360516 3.122711 3.095821 5.376091 6.911896 22 Ag 6.922189 3.088562 3.061372 5.356327 9.787165 23 Ag 5.363364 9.307450 8.204290 8.214475 6.174394 24 Ag 3.095821 6.932054 5.360516 5.376091 6.911896 25 Ag 3.095821 5.376091 3.095821 3.122711 8.731912 26 Ag 5.363364 5.356327 3.061372 3.088562 11.147223 27 Ag 5.343554 11.189453 9.300104 8.201554 9.281026 28 Ag 3.061372 9.307450 6.922189 5.356327 9.787165 29 Ag 3.061372 8.214475 5.363364 3.088562 11.147223 30 Ag 5.343554 8.201554 5.343554 3.054032 13.125352 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.067762 0.000000 18 Ag 6.174394 3.106632 0.000000 19 Ag 4.393441 6.911896 9.787165 0.000000 20 Ag 3.106632 4.366042 6.911896 3.106632 0.000000 21 Ag 4.366042 3.106632 4.393441 6.174394 3.067762 22 Ag 6.911896 4.393441 3.106632 9.281026 6.174394 23 Ag 6.911896 8.731912 11.147223 3.067762 4.366042 24 Ag 6.174394 6.894513 8.731912 4.366042 3.067762 25 Ag 6.894513 6.174394 6.911896 6.894513 4.338471 26 Ag 8.731912 6.911896 6.174394 9.774896 6.894513 27 Ag 9.787165 11.147223 13.125352 6.174394 6.911896 28 Ag 9.281026 9.774896 11.147223 6.911896 6.174394 29 Ag 9.774896 9.281026 9.787165 8.731912 6.894513 30 Ag 11.147223 9.787165 9.281026 11.147223 8.731912 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.106632 0.000000 23 Ag 6.894513 9.774896 0.000000 24 Ag 4.338471 6.894513 3.106632 0.000000 25 Ag 3.067762 4.366042 6.174394 3.067762 0.000000 26 Ag 4.366042 3.067762 9.281026 6.174394 3.106632 27 Ag 8.731912 11.147223 3.106632 4.393441 6.911896 28 Ag 6.894513 8.731912 4.393441 3.106632 4.366042 29 Ag 6.174394 6.911896 6.911896 4.366042 3.106632 30 Ag 6.911896 6.174394 9.787165 6.911896 4.393441 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.787165 0.000000 28 Ag 6.911896 3.106632 0.000000 29 Ag 4.393441 6.174394 3.067762 0.000000 30 Ag 3.106632 9.281026 6.174394 3.106632 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.140753 2 47 10471001 1.533881 1.533881 2.922366 3 47 10471001 -1.533881 1.533881 2.922366 4 47 10471001 1.533881 -1.533881 2.922366 5 47 10471001 -1.533881 -1.533881 2.922366 6 47 10471001 3.121335 3.121335 0.715946 7 47 10471001 0.000000 3.121335 0.715946 8 47 10471001 -3.121335 3.121335 0.715946 9 47 10471001 3.121335 0.000000 0.715946 10 47 10471001 0.000000 0.000000 0.715946 11 47 10471001 -3.121335 0.000000 0.715946 12 47 10471001 3.121335 -3.121335 0.715946 13 47 10471001 0.000000 -3.121335 0.715946 14 47 10471001 -3.121335 -3.121335 0.715946 15 47 10471001 4.640513 4.640513 -1.454608 16 47 10471001 4.640513 1.533881 -1.454608 17 47 10471001 4.640513 -1.533881 -1.454608 18 47 10471001 4.640513 -4.640513 -1.454608 19 47 10471001 1.533881 4.640513 -1.454608 20 47 10471001 1.533881 1.533881 -1.454608 21 47 10471001 1.533881 -1.533881 -1.454608 22 47 10471001 1.533881 -4.640513 -1.454608 23 47 10471001 -1.533881 4.640513 -1.454608 24 47 10471001 -1.533881 1.533881 -1.454608 25 47 10471001 -1.533881 -1.533881 -1.454608 26 47 10471001 -1.533881 -4.640513 -1.454608 27 47 10471001 -4.640513 4.640513 -1.454608 28 47 10471001 -4.640513 1.533881 -1.454608 29 47 10471001 -4.640513 -1.533881 -1.454608 30 47 10471001 -4.640513 -4.640513 -1.454608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132042 0.0132042 0.0091274 Leave Link 202 at Thu Jul 31 06:28:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15852.9562438223 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 06:29:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 06:30:35 2008, MaxMem= 1009254400 cpu: 154.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 06:30:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?A) (?B) (?A) (B2) (B2) (B2) (B2) (?B) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?C) (?D) (?C) (?E) (?D) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?C) (?E) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?E) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?D) (?E) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?G) (?G) (?F) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?F) (?H) (?G) (?F) (?H) (?G) (?G) (?G) (?H) (?F) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?G) (?G) (?H) (?F) (?H) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?G) (?G) (?H) (?F) (?G) (?G) (?F) (?G) (?H) (?G) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?H) (?G) (?H) (?G) (?F) (?F) (?H) (?G) (?G) (?F) (?H) (?G) (?G) (?G) (?F) (?H) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?I) (?F) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?J) (?F) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?F) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?F) (?I) (?I) (?F) (?F) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?J) (?J) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?F) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?J) (?J) (?J) (?F) (?J) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?J) (?I) (?I) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?J) (?I) (?I) (?I) (?I) (?F) (?J) (A1) (?I) (?I) (B1) (A1) (E) (?I) (?I) (E) (B1) (?I) (?I) (A1) (B1) (A1) (A2) (?I) (?I) (?I) (?I) (B1) (?I) (?I) (E) (E) (B1) (?F) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29625.5807658626 Leave Link 401 at Thu Jul 31 06:31:51 2008, MaxMem= 1009254400 cpu: 106.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28256129443 DIIS: error= 5.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28256129443 IErMin= 1 ErrMin= 5.97D-03 ErrMax= 5.97D-03 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 GapD= 0.144 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.97D-04 MaxDP=2.60D-01 OVMax= 1.00D-02 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 6.93D-04 CP: 1.00D+00 E= -4347.28363759724 Delta-E= -0.001076302819 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28363759724 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.124D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=2.19D-02 DE=-1.08D-03 OVMax= 4.66D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 9.67D-01 E= -4347.28370656853 Delta-E= -0.000068971291 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28370656853 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: -0.124D-01 0.442D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-01 0.441D+00 0.571D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=1.27D-02 DE=-6.90D-05 OVMax= 3.36D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.70D-05 CP: 1.00D+00 9.64D-01 1.02D+00 E= -4347.28374871189 Delta-E= -0.000042143351 Rises=F Damp=F DIIS: error= 9.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28374871189 IErMin= 4 ErrMin= 9.77D-05 ErrMax= 9.77D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.132D+00 0.161D+00 0.971D+00 Coeff: 0.436D-03-0.132D+00 0.161D+00 0.971D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=5.15D-03 DE=-4.21D-05 OVMax= 2.55D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 9.56D-01 1.21D+00 1.14D+00 E= -4347.28376542543 Delta-E= -0.000016713548 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28376542543 IErMin= 5 ErrMin= 5.98D-05 ErrMax= 5.98D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.120D+00-0.597D-01 0.151D+00 0.103D+01 Coeff: 0.254D-02-0.120D+00-0.597D-01 0.151D+00 0.103D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.05D-03 DE=-1.67D-05 OVMax= 2.33D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 8.20D-06 CP: 1.00D+00 9.59D-01 1.27D+00 1.31D+00 1.64D+00 E= -4347.28377178084 Delta-E= -0.000006355407 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28377178084 IErMin= 6 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-03 0.778D-01-0.200D-01-0.333D+00-0.330D+00 0.161D+01 Coeff: -0.772D-03 0.778D-01-0.200D-01-0.333D+00-0.330D+00 0.161D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.08D-03 DE=-6.36D-06 OVMax= 2.25D-03 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 1.00D+00 9.62D-01 1.26D+00 1.39D+00 2.43D+00 CP: 1.84D+00 E= -4347.28377487744 Delta-E= -0.000003096597 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28377487744 IErMin= 7 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-03 0.486D-01 0.551D-02-0.122D+00-0.312D+00 0.436D+00 Coeff-Com: 0.945D+00 Coeff: -0.738D-03 0.486D-01 0.551D-02-0.122D+00-0.312D+00 0.436D+00 Coeff: 0.945D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.03D-03 DE=-3.10D-06 OVMax= 8.66D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 9.64D-01 1.26D+00 1.41D+00 2.64D+00 CP: 2.32D+00 1.53D+00 E= -4347.28377539007 Delta-E= -0.000000512631 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28377539007 IErMin= 8 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.217D-01 0.569D-02 0.108D+00 0.584D-01-0.453D+00 Coeff-Com: 0.162D+00 0.114D+01 Coeff: 0.186D-03-0.217D-01 0.569D-02 0.108D+00 0.584D-01-0.453D+00 Coeff: 0.162D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=4.35D-04 DE=-5.13D-07 OVMax= 6.25D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 9.65D-01 1.25D+00 1.43D+00 2.71D+00 CP: 2.52D+00 2.05D+00 1.73D+00 E= -4347.28377555954 Delta-E= -0.000000169475 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28377555954 IErMin= 9 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.192D-01-0.145D-02 0.687D-01 0.973D-01-0.279D+00 Coeff-Com: -0.156D+00 0.434D+00 0.855D+00 Coeff: 0.235D-03-0.192D-01-0.145D-02 0.687D-01 0.973D-01-0.279D+00 Coeff: -0.156D+00 0.434D+00 0.855D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.90D-04 DE=-1.69D-07 OVMax= 4.00D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 8.70D-07 CP: 1.00D+00 9.65D-01 1.25D+00 1.43D+00 2.72D+00 CP: 2.64D+00 2.25D+00 2.30D+00 1.31D+00 E= -4347.28377560646 Delta-E= -0.000000046912 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4347.28377560646 IErMin=10 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.118D-01-0.421D-02-0.518D-01-0.464D-01 0.234D+00 Coeff-Com: -0.258D-01-0.653D+00 0.656D-01 0.147D+01 Coeff: -0.103D-03 0.118D-01-0.421D-02-0.518D-01-0.464D-01 0.234D+00 Coeff: -0.258D-01-0.653D+00 0.656D-01 0.147D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=3.62D-04 DE=-4.69D-08 OVMax= 4.62D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 5.31D-07 CP: 1.00D+00 9.66D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.76D+00 2.43D+00 2.92D+00 2.08D+00 1.88D+00 E= -4347.28377563623 Delta-E= -0.000000029773 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4347.28377563623 IErMin=11 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.678D-02 0.278D-03-0.217D-01-0.362D-01 0.891D-01 Coeff-Com: 0.747D-01-0.135D+00-0.294D+00-0.132D+00 0.145D+01 Coeff: -0.827D-04 0.678D-02 0.278D-03-0.217D-01-0.362D-01 0.891D-01 Coeff: 0.747D-01-0.135D+00-0.294D+00-0.132D+00 0.145D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.24D-04 DE=-2.98D-08 OVMax= 3.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 9.66D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.84D+00 2.52D+00 3.00D+00 2.60D+00 2.71D+00 CP: 1.73D+00 E= -4347.28377563409 Delta-E= 0.000000002143 Rises=F Damp=F DIIS: error= 8.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4347.28377563623 IErMin=12 ErrMin= 8.42D-07 ErrMax= 8.42D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 5.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.284D-02 0.120D-02 0.152D-01 0.814D-02-0.659D-01 Coeff-Com: 0.279D-01 0.207D+00-0.867D-01-0.533D+00 0.245D+00 0.118D+01 Coeff: 0.221D-04-0.284D-02 0.120D-02 0.152D-01 0.814D-02-0.659D-01 Coeff: 0.279D-01 0.207D+00-0.867D-01-0.533D+00 0.245D+00 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=9.54D-05 DE= 2.14D-09 OVMax= 1.48D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.87D+00 2.56D+00 3.00D+00 2.85D+00 3.00D+00 CP: 2.18D+00 1.65D+00 E= -4347.28377562571 Delta-E= 0.000000008371 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -4347.28377563623 IErMin=13 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.180D-02-0.381D-03 0.605D-02 0.924D-02-0.230D-01 Coeff-Com: -0.214D-01 0.319D-01 0.826D-01 0.541D-01-0.429D+00 0.173D-01 Coeff-Com: 0.127D+01 Coeff: 0.232D-04-0.180D-02-0.381D-03 0.605D-02 0.924D-02-0.230D-01 Coeff: -0.214D-01 0.319D-01 0.826D-01 0.541D-01-0.429D+00 0.173D-01 Coeff: 0.127D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=2.99D-05 DE= 8.37D-09 OVMax= 5.74D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.88D+00 2.58D+00 3.00D+00 2.97D+00 3.00D+00 CP: 2.31D+00 1.95D+00 2.00D+00 E= -4347.28377560775 Delta-E= 0.000000017968 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -4347.28377563623 IErMin=14 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-05 0.565D-03-0.376D-03-0.336D-02-0.136D-02 0.156D-01 Coeff-Com: -0.982D-02-0.521D-01 0.333D-01 0.150D+00-0.119D+00-0.295D+00 Coeff-Com: 0.115D+00 0.117D+01 Coeff: -0.349D-05 0.565D-03-0.376D-03-0.336D-02-0.136D-02 0.156D-01 Coeff: -0.982D-02-0.521D-01 0.333D-01 0.150D+00-0.119D+00-0.295D+00 Coeff: 0.115D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.10D-05 DE= 1.80D-08 OVMax= 1.81D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.89D+00 2.59D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.31D+00 2.06D+00 2.57D+00 1.38D+00 E= -4347.28377562312 Delta-E= -0.000000015374 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -4347.28377563623 IErMin=15 ErrMin= 8.88D-08 ErrMax= 8.88D-08 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-05 0.578D-03 0.607D-04-0.205D-02-0.278D-02 0.850D-02 Coeff-Com: 0.460D-02-0.143D-01-0.204D-01 0.254D-02 0.985D-01-0.264D-01 Coeff-Com: -0.323D+00 0.105D+00 0.117D+01 Coeff: -0.711D-05 0.578D-03 0.607D-04-0.205D-02-0.278D-02 0.850D-02 Coeff: 0.460D-02-0.143D-01-0.204D-01 0.254D-02 0.985D-01-0.264D-01 Coeff: -0.323D+00 0.105D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=5.30D-06 DE=-1.54D-08 OVMax= 8.06D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.89D+00 2.59D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.30D+00 2.10D+00 2.78D+00 1.61D+00 1.63D+00 E= -4347.28377562488 Delta-E= -0.000000001757 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -4347.28377563623 IErMin=16 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.237D-03 0.476D-04 0.109D-02 0.875D-03-0.474D-02 Coeff-Com: 0.288D-03 0.131D-01-0.851D-03-0.265D-01-0.696D-02 0.700D-01 Coeff-Com: 0.620D-01-0.289D+00-0.276D+00 0.146D+01 Coeff: 0.208D-05-0.237D-03 0.476D-04 0.109D-02 0.875D-03-0.474D-02 Coeff: 0.288D-03 0.131D-01-0.851D-03-0.265D-01-0.696D-02 0.700D-01 Coeff: 0.620D-01-0.289D+00-0.276D+00 0.146D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=2.00D-06 DE=-1.76D-09 OVMax= 4.36D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 17 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.89D+00 2.58D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.29D+00 2.10D+00 2.86D+00 1.71D+00 1.94D+00 CP: 1.49D+00 E= -4347.28377563066 Delta-E= -0.000000005777 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=11 EnMin= -4347.28377563623 IErMin=17 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 4.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.112D-03 0.752D-05 0.373D-03 0.517D-03-0.166D-02 Coeff-Com: -0.901D-03 0.300D-02 0.382D-02-0.148D-02-0.196D-01 0.842D-02 Coeff-Com: 0.618D-01-0.301D-01-0.231D+00 0.924D-01 0.111D+01 Coeff: 0.131D-05-0.112D-03 0.752D-05 0.373D-03 0.517D-03-0.166D-02 Coeff: -0.901D-03 0.300D-02 0.382D-02-0.148D-02-0.196D-01 0.842D-02 Coeff: 0.618D-01-0.301D-01-0.231D+00 0.924D-01 0.111D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.15D-06 DE=-5.78D-09 OVMax= 1.68D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 18 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 9.67D-01 1.25D+00 1.44D+00 2.73D+00 CP: 2.89D+00 2.58D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.29D+00 2.10D+00 2.89D+00 1.74D+00 2.03D+00 CP: 1.72D+00 1.41D+00 E= -4347.28377566612 Delta-E= -0.000000035463 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4347.28377566612 IErMin=18 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 2.68D-14 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-06 0.601D-04-0.132D-04-0.291D-03-0.208D-03 0.126D-02 Coeff-Com: -0.200D-03-0.371D-02 0.685D-03 0.845D-02-0.111D-02-0.195D-01 Coeff-Com: -0.794D-02 0.729D-01 0.577D-01-0.390D+00 0.220D-02 0.128D+01 Coeff: -0.501D-06 0.601D-04-0.132D-04-0.291D-03-0.208D-03 0.126D-02 Coeff: -0.200D-03-0.371D-02 0.685D-03 0.845D-02-0.111D-02-0.195D-01 Coeff: -0.794D-02 0.729D-01 0.577D-01-0.390D+00 0.220D-02 0.128D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.24D-09 MaxDP=2.87D-07 DE=-3.55D-08 OVMax= 1.01D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377567 A.U. after 18 cycles Convg = 0.7243D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635004315085D+03 PE=-4.113456221265D+04 EE= 1.929931787808D+04 Leave Link 502 at Thu Jul 31 08:06:23 2008, MaxMem= 1009254400 cpu: 11253.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95266. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 08:08:37 2008, MaxMem= 1009254400 cpu: 244.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 08:08:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 08:29:14 2008, MaxMem= 1009254400 cpu: 2417.2 (Enter /share/apps//g03/l716.exe) Dipole =-1.62003744D-12 1.33297817D-11-4.00582305D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000074062 2 47 -0.002995345 -0.007019427 0.000018576 3 47 -0.002995345 0.007019427 0.000018576 4 47 0.002995345 -0.007019427 0.000018576 5 47 0.002995345 0.007019427 0.000018576 6 47 0.000514259 0.000386777 -0.002244131 7 47 -0.000522858 0.000000000 0.000922051 8 47 0.000514259 -0.000386777 -0.002244131 9 47 0.000000000 -0.001334748 0.000707003 10 47 0.000000000 0.000000000 0.005521295 11 47 0.000000000 0.001334748 0.000707003 12 47 -0.000514259 0.000386777 -0.002244131 13 47 0.000522858 0.000000000 0.000922051 14 47 -0.000514259 -0.000386777 -0.002244131 15 47 0.001799353 -0.000648607 -0.000578185 16 47 0.003559281 -0.003218577 -0.001235063 17 47 -0.003559281 -0.003218577 -0.001235063 18 47 -0.001799353 -0.000648607 -0.000578185 19 47 0.002125033 0.001035541 -0.000217938 20 47 0.004991331 0.000554220 0.002043373 21 47 -0.004991331 0.000554220 0.002043373 22 47 -0.002125033 0.001035541 -0.000217938 23 47 0.002125033 -0.001035541 -0.000217938 24 47 0.004991331 -0.000554220 0.002043373 25 47 -0.004991331 -0.000554220 0.002043373 26 47 -0.002125033 -0.001035541 -0.000217938 27 47 0.001799353 0.000648607 -0.000578185 28 47 0.003559281 0.003218577 -0.001235063 29 47 -0.003559281 0.003218577 -0.001235063 30 47 -0.001799353 0.000648607 -0.000578185 ------------------------------------------------------------------- Cartesian Forces: Max 0.007019427 RMS 0.002463938 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000074( 61) 2 Ag -0.002995( 2) -0.007019( 32) 0.000019( 62) 3 Ag -0.002995( 3) 0.007019( 33) 0.000019( 63) 4 Ag 0.002995( 4) -0.007019( 34) 0.000019( 64) 5 Ag 0.002995( 5) 0.007019( 35) 0.000019( 65) 6 Ag 0.000514( 6) 0.000387( 36) -0.002244( 66) 7 Ag -0.000523( 7) 0.000000( 37) 0.000922( 67) 8 Ag 0.000514( 8) -0.000387( 38) -0.002244( 68) 9 Ag 0.000000( 9) -0.001335( 39) 0.000707( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005521( 70) 11 Ag 0.000000( 11) 0.001335( 41) 0.000707( 71) 12 Ag -0.000514( 12) 0.000387( 42) -0.002244( 72) 13 Ag 0.000523( 13) 0.000000( 43) 0.000922( 73) 14 Ag -0.000514( 14) -0.000387( 44) -0.002244( 74) 15 Ag 0.001799( 15) -0.000649( 45) -0.000578( 75) 16 Ag 0.003559( 16) -0.003219( 46) -0.001235( 76) 17 Ag -0.003559( 17) -0.003219( 47) -0.001235( 77) 18 Ag -0.001799( 18) -0.000649( 48) -0.000578( 78) 19 Ag 0.002125( 19) 0.001036( 49) -0.000218( 79) 20 Ag 0.004991( 20) 0.000554( 50) 0.002043( 80) 21 Ag -0.004991( 21) 0.000554( 51) 0.002043( 81) 22 Ag -0.002125( 22) 0.001036( 52) -0.000218( 82) 23 Ag 0.002125( 23) -0.001036( 53) -0.000218( 83) 24 Ag 0.004991( 24) -0.000554( 54) 0.002043( 84) 25 Ag -0.004991( 25) -0.000554( 55) 0.002043( 85) 26 Ag -0.002125( 26) -0.001036( 56) -0.000218( 86) 27 Ag 0.001799( 27) 0.000649( 57) -0.000578( 87) 28 Ag 0.003559( 28) 0.003219( 58) -0.001235( 88) 29 Ag -0.003559( 29) 0.003219( 59) -0.001235( 89) 30 Ag -0.001799( 30) 0.000649( 60) -0.000578( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007019427 RMS 0.002463938 Leave Link 716 at Thu Jul 31 08:29:29 2008, MaxMem= 1009254400 cpu: 5.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 59 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 53 54 56 57 55 59 The second derivative matrix: a x b y d a 0.84186 x 0.14759 0.33138 b 0.11872 0.22382 0.53674 y -0.11234 -0.29694 -0.22737 0.42440 d -0.00937 0.16457 0.09740 -0.25675 0.31967 c -0.03694 -0.04420 -0.00982 -0.10182 0.09014 c c 0.12596 Eigenvalues --- -0.00306 0.09669 0.18537 0.37427 0.75035 Eigenvalues --- 1.17638 RFO step: Lambda=-3.06138923D-03. Quartic linear search produced a step of -0.00116. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89862 -0.00050 0.00000 0.00024 0.00024 2.89885 x 4.19214 0.00007 0.00000 -0.02847 -0.02847 4.16367 b 5.89847 0.00011 0.00000 -0.00015 -0.00015 5.89832 y 8.36167 -0.00020 0.00000 -0.02548 -0.02548 8.33620 d 8.76930 -0.00023 0.00000 0.00326 0.00327 8.77256 c 12.46343 0.00005 0.00000 -0.03208 -0.03209 12.43134 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.032086 0.001800 NO RMS Displacement 0.020413 0.001200 NO Predicted change in Energy=-4.284508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 08:29:51 2008, MaxMem= 1009254400 cpu: 21.8 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.534008 -1.534008 2.203319 3 3 Ag 0 -1.534008 1.534008 2.203319 4 4 Ag 0 1.534008 -1.534008 2.203319 5 5 Ag 0 1.534008 1.534008 2.203319 6 6 Ag 0 -3.121255 -3.121255 4.411325 7 7 Ag 0 -3.121255 0.000000 4.411325 8 8 Ag 0 -3.121255 3.121255 4.411325 9 9 Ag 0 0.000000 -3.121255 4.411325 10 10 Ag 0 0.000000 0.000000 4.411325 11 11 Ag 0 0.000000 3.121255 4.411325 12 12 Ag 0 3.121255 -3.121255 4.411325 13 13 Ag 0 3.121255 0.000000 4.411325 14 14 Ag 0 3.121255 3.121255 4.411325 15 15 Ag 0 -4.642241 -4.642241 6.578382 16 16 Ag 0 -1.534008 -4.642241 6.578382 17 17 Ag 0 1.534008 -4.642241 6.578382 18 18 Ag 0 4.642241 -4.642241 6.578382 19 19 Ag 0 -4.642241 -1.534008 6.578382 20 20 Ag 0 -1.534008 -1.534008 6.578382 21 21 Ag 0 1.534008 -1.534008 6.578382 22 22 Ag 0 4.642241 -1.534008 6.578382 23 23 Ag 0 -4.642241 1.534008 6.578382 24 24 Ag 0 -1.534008 1.534008 6.578382 25 25 Ag 0 1.534008 1.534008 6.578382 26 26 Ag 0 4.642241 1.534008 6.578382 27 27 Ag 0 -4.642241 4.642241 6.578382 28 28 Ag 0 -1.534008 4.642241 6.578382 29 29 Ag 0 1.534008 4.642241 6.578382 30 30 Ag 0 4.642241 4.642241 6.578382 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.534008 -1.534008 2.203319 3 47 10471001 -1.534008 1.534008 2.203319 4 47 10471001 1.534008 -1.534008 2.203319 5 47 10471001 1.534008 1.534008 2.203319 6 47 10471001 -3.121255 -3.121255 4.411325 7 47 10471001 -3.121255 0.000000 4.411325 8 47 10471001 -3.121255 3.121255 4.411325 9 47 10471001 0.000000 -3.121255 4.411325 10 47 10471001 0.000000 0.000000 4.411325 11 47 10471001 0.000000 3.121255 4.411325 12 47 10471001 3.121255 -3.121255 4.411325 13 47 10471001 3.121255 0.000000 4.411325 14 47 10471001 3.121255 3.121255 4.411325 15 47 10471001 -4.642241 -4.642241 6.578382 16 47 10471001 -1.534008 -4.642241 6.578382 17 47 10471001 1.534008 -4.642241 6.578382 18 47 10471001 4.642241 -4.642241 6.578382 19 47 10471001 -4.642241 -1.534008 6.578382 20 47 10471001 -1.534008 -1.534008 6.578382 21 47 10471001 1.534008 -1.534008 6.578382 22 47 10471001 4.642241 -1.534008 6.578382 23 47 10471001 -4.642241 1.534008 6.578382 24 47 10471001 -1.534008 1.534008 6.578382 25 47 10471001 1.534008 1.534008 6.578382 26 47 10471001 4.642241 1.534008 6.578382 27 47 10471001 -4.642241 4.642241 6.578382 28 47 10471001 -1.534008 4.642241 6.578382 29 47 10471001 1.534008 4.642241 6.578382 30 47 10471001 4.642241 4.642241 6.578382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.092083 0.000000 3 Ag 3.092083 3.068016 0.000000 4 Ag 3.092083 3.068016 4.338829 0.000000 5 Ag 3.092083 4.338829 3.068016 3.068016 0.000000 6 Ag 6.240533 3.148650 5.391300 5.391300 6.943935 7 Ag 5.403890 3.122151 3.122151 5.375867 5.375867 8 Ag 6.240533 5.391300 3.148650 6.943935 5.391300 9 Ag 5.403890 3.122151 5.375867 3.122151 5.375867 10 Ag 4.411325 3.095424 3.095424 3.095424 3.095424 11 Ag 5.403890 5.375867 3.122151 5.375867 3.122151 12 Ag 6.240533 5.391300 6.943935 3.148650 5.391300 13 Ag 5.403890 5.375867 5.375867 3.122151 3.122151 14 Ag 6.240533 6.943935 5.391300 5.391300 3.148650 15 Ag 9.293864 6.201887 8.182196 8.182196 9.768995 16 Ag 8.196261 5.366776 7.568832 6.181829 8.167003 17 Ag 8.196261 6.181829 8.167003 5.366776 7.568832 18 Ag 9.293864 8.182196 9.768995 6.201887 8.182196 19 Ag 8.196261 5.366776 6.181829 7.568832 8.167003 20 Ag 6.926866 4.375063 5.343585 5.343585 6.161706 21 Ag 6.926866 5.343585 6.161706 4.375063 5.343585 22 Ag 8.196261 7.568832 8.167003 5.366776 6.181829 23 Ag 8.196261 6.181829 5.366776 8.167003 7.568832 24 Ag 6.926866 5.343585 4.375063 6.161706 5.343585 25 Ag 6.926866 6.161706 5.343585 5.343585 4.375063 26 Ag 8.196261 8.167003 7.568832 6.181829 5.366776 27 Ag 9.293864 8.182196 6.201887 9.768995 8.182196 28 Ag 8.196261 7.568832 5.366776 8.167003 6.181829 29 Ag 8.196261 8.167003 6.181829 7.568832 5.366776 30 Ag 9.293864 9.768995 8.182196 8.182196 6.201887 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121255 0.000000 8 Ag 6.242509 3.121255 0.000000 9 Ag 3.121255 4.414121 6.979338 0.000000 10 Ag 4.414121 3.121255 4.414121 3.121255 0.000000 11 Ag 6.979338 4.414121 3.121255 6.242509 3.121255 12 Ag 6.242509 6.979338 8.828242 3.121255 4.414121 13 Ag 6.979338 6.242509 6.979338 4.414121 3.121255 14 Ag 8.828242 6.979338 6.242509 6.979338 4.414121 15 Ag 3.053348 5.344149 8.202524 5.344149 6.913533 16 Ag 3.086889 5.363384 8.215068 3.059855 5.347870 17 Ag 5.355465 6.922283 9.308032 3.059855 5.347870 18 Ag 8.202524 9.301527 11.191062 5.344149 6.913533 19 Ag 3.086889 3.059855 5.355465 5.363384 5.347870 20 Ag 3.120071 3.093326 5.374659 3.093326 3.066349 21 Ag 5.374659 5.359178 6.931023 3.093326 3.066349 22 Ag 8.215068 8.204948 9.308032 5.363384 5.347870 23 Ag 5.355465 3.059855 3.086889 6.922283 5.347870 24 Ag 5.374659 3.093326 3.120071 5.359178 3.066349 25 Ag 6.931023 5.359178 5.374659 5.359178 3.066349 26 Ag 9.308032 8.204948 8.215068 6.922283 5.347870 27 Ag 8.202524 5.344149 3.053348 9.301527 6.913533 28 Ag 8.215068 5.363384 3.086889 8.204948 5.347870 29 Ag 9.308032 6.922283 5.355465 8.204948 5.347870 30 Ag 11.191062 9.301527 8.202524 9.301527 6.913533 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979338 0.000000 13 Ag 4.414121 3.121255 0.000000 14 Ag 3.121255 6.242509 3.121255 0.000000 15 Ag 9.301527 8.202524 9.301527 11.191062 0.000000 16 Ag 8.204948 5.355465 6.922283 9.308032 3.108233 17 Ag 8.204948 3.086889 5.363384 8.215068 6.176249 18 Ag 9.301527 3.053348 5.344149 8.202524 9.284481 19 Ag 6.922283 8.215068 8.204948 9.308032 3.108233 20 Ag 5.359178 5.374659 5.359178 6.931023 4.395705 21 Ag 5.359178 3.120071 3.093326 5.374659 6.914272 22 Ag 6.922283 3.086889 3.059855 5.355465 9.790950 23 Ag 5.363384 9.308032 8.204948 8.215068 6.176249 24 Ag 3.093326 6.931023 5.359178 5.374659 6.914272 25 Ag 3.093326 5.374659 3.093326 3.120071 8.734534 26 Ag 5.363384 5.355465 3.059855 3.086889 11.151127 27 Ag 5.344149 11.191062 9.301527 8.202524 9.284481 28 Ag 3.059855 9.308032 6.922283 5.355465 9.790950 29 Ag 3.059855 8.215068 5.363384 3.086889 11.151127 30 Ag 5.344149 8.202524 5.344149 3.053348 13.130240 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.068016 0.000000 18 Ag 6.176249 3.108233 0.000000 19 Ag 4.395705 6.914272 9.790950 0.000000 20 Ag 3.108233 4.367360 6.914272 3.108233 0.000000 21 Ag 4.367360 3.108233 4.395705 6.176249 3.068016 22 Ag 6.914272 4.395705 3.108233 9.284481 6.176249 23 Ag 6.914272 8.734534 11.151127 3.068016 4.367360 24 Ag 6.176249 6.896286 8.734534 4.367360 3.068016 25 Ag 6.896286 6.176249 6.914272 6.896286 4.338829 26 Ag 8.734534 6.914272 6.176249 9.778257 6.896286 27 Ag 9.790950 11.151127 13.130240 6.176249 6.914272 28 Ag 9.284481 9.778257 11.151127 6.914272 6.176249 29 Ag 9.778257 9.284481 9.790950 8.734534 6.896286 30 Ag 11.151127 9.790950 9.284481 11.151127 8.734534 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.108233 0.000000 23 Ag 6.896286 9.778257 0.000000 24 Ag 4.338829 6.896286 3.108233 0.000000 25 Ag 3.068016 4.367360 6.176249 3.068016 0.000000 26 Ag 4.367360 3.068016 9.284481 6.176249 3.108233 27 Ag 8.734534 11.151127 3.108233 4.395705 6.914272 28 Ag 6.896286 8.734534 4.395705 3.108233 4.367360 29 Ag 6.176249 6.914272 6.914272 4.367360 3.108233 30 Ag 6.914272 6.176249 9.790950 6.914272 4.395705 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.790950 0.000000 28 Ag 6.914272 3.108233 0.000000 29 Ag 4.395705 6.176249 3.068016 0.000000 30 Ag 3.108233 9.284481 6.176249 3.108233 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.125644 2 47 10471001 1.534008 1.534008 2.922325 3 47 10471001 -1.534008 1.534008 2.922325 4 47 10471001 1.534008 -1.534008 2.922325 5 47 10471001 -1.534008 -1.534008 2.922325 6 47 10471001 3.121255 3.121255 0.714319 7 47 10471001 0.000000 3.121255 0.714319 8 47 10471001 -3.121255 3.121255 0.714319 9 47 10471001 3.121255 0.000000 0.714319 10 47 10471001 0.000000 0.000000 0.714319 11 47 10471001 -3.121255 0.000000 0.714319 12 47 10471001 3.121255 -3.121255 0.714319 13 47 10471001 0.000000 -3.121255 0.714319 14 47 10471001 -3.121255 -3.121255 0.714319 15 47 10471001 4.642241 4.642241 -1.452738 16 47 10471001 4.642241 1.534008 -1.452738 17 47 10471001 4.642241 -1.534008 -1.452738 18 47 10471001 4.642241 -4.642241 -1.452738 19 47 10471001 1.534008 4.642241 -1.452738 20 47 10471001 1.534008 1.534008 -1.452738 21 47 10471001 1.534008 -1.534008 -1.452738 22 47 10471001 1.534008 -4.642241 -1.452738 23 47 10471001 -1.534008 4.642241 -1.452738 24 47 10471001 -1.534008 1.534008 -1.452738 25 47 10471001 -1.534008 -1.534008 -1.452738 26 47 10471001 -1.534008 -4.642241 -1.452738 27 47 10471001 -4.642241 4.642241 -1.452738 28 47 10471001 -4.642241 1.534008 -1.452738 29 47 10471001 -4.642241 -1.534008 -1.452738 30 47 10471001 -4.642241 -4.642241 -1.452738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132091 0.0132091 0.0091228 Leave Link 202 at Thu Jul 31 08:30:03 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15854.7620383908 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 08:30:14 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95284. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 08:31:39 2008, MaxMem= 1009254400 cpu: 147.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 08:31:50 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?D) (?E) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?E) (?D) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29622.9232351423 Leave Link 401 at Thu Jul 31 08:32:53 2008, MaxMem= 1009254400 cpu: 103.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28375422111 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28375422111 IErMin= 1 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.64D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=3.41D-02 OVMax= 9.02D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.75D-05 CP: 1.00D+00 E= -4347.28376342011 Delta-E= -0.000009198993 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28376342011 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.101D+01 Coeff: -0.132D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=4.26D-03 DE=-9.20D-06 OVMax= 6.65D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 9.58D-01 E= -4347.28376400240 Delta-E= -0.000000582295 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28376400240 IErMin= 2 ErrMin= 2.19D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.459D+00 0.559D+00 Coeff: -0.171D-01 0.459D+00 0.559D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=9.72D-04 DE=-5.82D-07 OVMax= 2.61D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 4.63D-06 CP: 1.00D+00 9.64D-01 9.46D-01 E= -4347.28376439439 Delta-E= -0.000000391985 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28376439439 IErMin= 4 ErrMin= 9.76D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.154D+00 0.978D-01 0.106D+01 Coeff: 0.148D-02-0.154D+00 0.978D-01 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=7.25D-04 DE=-3.92D-07 OVMax= 3.64D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 9.53D-01 1.10D+00 1.18D+00 E= -4347.28376454338 Delta-E= -0.000000148993 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28376454338 IErMin= 5 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.966D-01-0.703D-01 0.236D+00 0.929D+00 Coeff: 0.262D-02-0.966D-01-0.703D-01 0.236D+00 0.929D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.58D-04 DE=-1.49D-07 OVMax= 2.26D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 9.51D-01 1.11D+00 1.33D+00 1.57D+00 E= -4347.28376460819 Delta-E= -0.000000064807 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28376460819 IErMin= 6 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02 0.933D-01-0.155D-01-0.436D+00-0.388D+00 0.175D+01 Coeff: -0.114D-02 0.933D-01-0.155D-01-0.436D+00-0.388D+00 0.175D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.06D-04 DE=-6.48D-08 OVMax= 3.53D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.02D-07 CP: 1.00D+00 9.53D-01 1.07D+00 1.45D+00 2.52D+00 CP: 2.41D+00 E= -4347.28376466830 Delta-E= -0.000000060110 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28376466830 IErMin= 7 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-03 0.353D-01 0.217D-01-0.897D-01-0.336D+00 0.149D+00 Coeff-Com: 0.122D+01 Coeff: -0.736D-03 0.353D-01 0.217D-01-0.897D-01-0.336D+00 0.149D+00 Coeff: 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.93D-04 DE=-6.01D-08 OVMax= 2.24D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 9.55D-01 1.06D+00 1.49D+00 2.99D+00 CP: 3.00D+00 1.78D+00 E= -4347.28376468399 Delta-E= -0.000000015698 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28376468399 IErMin= 8 ErrMin= 8.66D-07 ErrMax= 8.66D-07 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 5.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.389D-01 0.615D-02 0.202D+00 0.916D-01-0.718D+00 Coeff-Com: 0.217D+00 0.124D+01 Coeff: 0.451D-03-0.389D-01 0.615D-02 0.202D+00 0.916D-01-0.718D+00 Coeff: 0.217D+00 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=1.11D-04 DE=-1.57D-08 OVMax= 1.51D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 9.56D-01 1.05D+00 1.53D+00 3.00D+00 CP: 3.00D+00 2.50D+00 2.27D+00 E= -4347.28376469649 Delta-E= -0.000000012493 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4347.28376469649 IErMin= 9 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.243D-01-0.632D-02 0.102D+00 0.124D+00-0.302D+00 Coeff-Com: -0.251D+00 0.437D+00 0.921D+00 Coeff: 0.371D-03-0.243D-01-0.632D-02 0.102D+00 0.124D+00-0.302D+00 Coeff: -0.251D+00 0.437D+00 0.921D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=4.25D-05 DE=-1.25D-08 OVMax= 7.06D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 9.57D-01 1.04D+00 1.54D+00 3.00D+00 CP: 3.00D+00 2.82D+00 2.96D+00 1.31D+00 E= -4347.28376468690 Delta-E= 0.000000009586 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4347.28376469649 IErMin=10 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 6.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-04 0.112D-01-0.468D-02-0.651D-01-0.131D-01 0.244D+00 Coeff-Com: -0.141D+00-0.503D+00 0.290D+00 0.118D+01 Coeff: -0.927D-04 0.112D-01-0.468D-02-0.651D-01-0.131D-01 0.244D+00 Coeff: -0.141D+00-0.503D+00 0.290D+00 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=5.02D-05 DE= 9.59D-09 OVMax= 5.26D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.66D+00 1.77D+00 E= -4347.28376468219 Delta-E= 0.000000004708 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4347.28376469649 IErMin=11 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-04 0.603D-02 0.210D-02-0.251D-01-0.317D-01 0.675D-01 Coeff-Com: 0.877D-01-0.113D+00-0.262D+00-0.465D-01 0.132D+01 Coeff: -0.939D-04 0.603D-02 0.210D-02-0.251D-01-0.317D-01 0.675D-01 Coeff: 0.877D-01-0.113D+00-0.262D+00-0.465D-01 0.132D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.75D-05 DE= 4.71D-09 OVMax= 2.23D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.79D+00 2.40D+00 CP: 1.46D+00 E= -4347.28376468126 Delta-E= 0.000000000939 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -4347.28376469649 IErMin=12 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 5.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-05-0.128D-02 0.129D-02 0.108D-01-0.383D-02-0.452D-01 Coeff-Com: 0.520D-01 0.105D+00-0.123D+00-0.318D+00 0.220D+00 0.110D+01 Coeff: -0.415D-05-0.128D-02 0.129D-02 0.108D-01-0.383D-02-0.452D-01 Coeff: 0.520D-01 0.105D+00-0.123D+00-0.318D+00 0.220D+00 0.110D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=6.55D-06 DE= 9.39D-10 OVMax= 9.16D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.83D+00 2.67D+00 CP: 1.65D+00 1.55D+00 E= -4347.28376469666 Delta-E= -0.000000015403 Rises=F Damp=F DIIS: error= 4.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4347.28376469666 IErMin=13 ErrMin= 4.55D-08 ErrMax= 4.55D-08 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04-0.211D-02-0.839D-03 0.847D-02 0.115D-01-0.233D-01 Coeff-Com: -0.288D-01 0.334D-01 0.896D-01 0.134D-01-0.431D+00-0.341D-01 Coeff-Com: 0.136D+01 Coeff: 0.344D-04-0.211D-02-0.839D-03 0.847D-02 0.115D-01-0.233D-01 Coeff: -0.288D-01 0.334D-01 0.896D-01 0.134D-01-0.431D+00-0.341D-01 Coeff: 0.136D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.07D-08 MaxDP=2.72D-06 DE=-1.54D-08 OVMax= 5.36D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.86D+00 2.80D+00 CP: 1.74D+00 2.02D+00 1.79D+00 E= -4347.28376469060 Delta-E= 0.000000006061 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4347.28376469666 IErMin=14 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 4.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.991D-06 0.403D-03-0.273D-03-0.294D-02 0.507D-03 0.124D-01 Coeff-Com: -0.116D-01-0.273D-01 0.300D-01 0.822D-01-0.629D-01-0.228D+00 Coeff-Com: -0.148D-01 0.122D+01 Coeff: -0.991D-06 0.403D-03-0.273D-03-0.294D-02 0.507D-03 0.124D-01 Coeff: -0.116D-01-0.273D-01 0.300D-01 0.822D-01-0.629D-01-0.228D+00 Coeff: -0.148D-01 0.122D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=1.92D-06 DE= 6.06D-09 OVMax= 1.84D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 5.93D-09 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.86D+00 2.82D+00 CP: 1.74D+00 2.18D+00 2.27D+00 1.75D+00 E= -4347.28376466183 Delta-E= 0.000000028773 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4347.28376469666 IErMin=15 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.813D-03 0.107D-03-0.373D-02-0.328D-02 0.125D-01 Coeff-Com: 0.218D-02-0.200D-01-0.134D-01 0.289D-01 0.823D-01-0.608D-01 Coeff-Com: -0.346D+00 0.342D+00 0.979D+00 Coeff: -0.113D-04 0.813D-03 0.107D-03-0.373D-02-0.328D-02 0.125D-01 Coeff: 0.218D-02-0.200D-01-0.134D-01 0.289D-01 0.823D-01-0.608D-01 Coeff: -0.346D+00 0.342D+00 0.979D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=4.23D-07 DE= 2.88D-08 OVMax= 7.62D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 16 Pass 1 IDiag 1: RMSU= 2.21D-09 CP: 1.00D+00 9.57D-01 1.04D+00 1.55D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.86D+00 2.83D+00 CP: 1.74D+00 2.23D+00 2.44D+00 2.12D+00 1.37D+00 E= -4347.28376466211 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 4.22D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -4347.28376469666 IErMin=16 ErrMin= 4.22D-09 ErrMax= 4.22D-09 EMaxC= 1.00D-01 BMatC= 3.77D-15 BMatP= 2.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.37D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.141D-04 0.323D-04 0.164D-03-0.193D-03-0.739D-03 0.103D-02 Coeff-Com: 0.252D-02-0.440D-02-0.707D-02 0.110D-01 0.209D-01-0.723D-02 Coeff-Com: -0.142D+00 0.508D-01 0.108D+01 Coeff: -0.141D-04 0.323D-04 0.164D-03-0.193D-03-0.739D-03 0.103D-02 Coeff: 0.252D-02-0.440D-02-0.707D-02 0.110D-01 0.209D-01-0.723D-02 Coeff: -0.142D+00 0.508D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=3.49D-07 DE=-2.87D-10 OVMax= 1.77D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28376466 A.U. after 16 cycles Convg = 0.6470D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635003053641D+03 PE=-4.113815955073D+04 EE= 1.930111069404D+04 Leave Link 502 at Thu Jul 31 09:52:17 2008, MaxMem= 1009254400 cpu: 9453.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95284. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 09:54:34 2008, MaxMem= 1009254400 cpu: 237.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 09:54:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 10:14:58 2008, MaxMem= 1009254400 cpu: 2390.4 (Enter /share/apps//g03/l716.exe) Dipole =-5.51381163D-12-5.96855898D-13-4.05837874D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 -0.000542141 2 47 -0.003033979 -0.007105557 0.000204175 3 47 -0.003033979 0.007105557 0.000204175 4 47 0.003033979 -0.007105557 0.000204175 5 47 0.003033979 0.007105557 0.000204175 6 47 0.000482677 0.000379309 -0.002311657 7 47 -0.000538259 0.000000000 0.000818151 8 47 0.000482677 -0.000379309 -0.002311657 9 47 0.000000000 -0.001325469 0.000584606 10 47 0.000000000 0.000000000 0.005353171 11 47 0.000000000 0.001325469 0.000584606 12 47 -0.000482677 0.000379309 -0.002311657 13 47 0.000538259 0.000000000 0.000818151 14 47 -0.000482677 -0.000379309 -0.002311657 15 47 0.001824415 -0.000630236 -0.000575915 16 47 0.003535935 -0.003225232 -0.001181519 17 47 -0.003535935 -0.003225232 -0.001181519 18 47 -0.001824415 -0.000630236 -0.000575915 19 47 0.002120335 0.001025374 -0.000173185 20 47 0.004953307 0.000536374 0.002133966 21 47 -0.004953307 0.000536374 0.002133966 22 47 -0.002120335 0.001025374 -0.000173185 23 47 0.002120335 -0.001025374 -0.000173185 24 47 0.004953307 -0.000536374 0.002133966 25 47 -0.004953307 -0.000536374 0.002133966 26 47 -0.002120335 -0.001025374 -0.000173185 27 47 0.001824415 0.000630236 -0.000575915 28 47 0.003535935 0.003225232 -0.001181519 29 47 -0.003535935 0.003225232 -0.001181519 30 47 -0.001824415 0.000630236 -0.000575915 ------------------------------------------------------------------- Cartesian Forces: Max 0.007105557 RMS 0.002472381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) -0.000542( 61) 2 Ag -0.003034( 2) -0.007106( 32) 0.000204( 62) 3 Ag -0.003034( 3) 0.007106( 33) 0.000204( 63) 4 Ag 0.003034( 4) -0.007106( 34) 0.000204( 64) 5 Ag 0.003034( 5) 0.007106( 35) 0.000204( 65) 6 Ag 0.000483( 6) 0.000379( 36) -0.002312( 66) 7 Ag -0.000538( 7) 0.000000( 37) 0.000818( 67) 8 Ag 0.000483( 8) -0.000379( 38) -0.002312( 68) 9 Ag 0.000000( 9) -0.001325( 39) 0.000585( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005353( 70) 11 Ag 0.000000( 11) 0.001325( 41) 0.000585( 71) 12 Ag -0.000483( 12) 0.000379( 42) -0.002312( 72) 13 Ag 0.000538( 13) 0.000000( 43) 0.000818( 73) 14 Ag -0.000483( 14) -0.000379( 44) -0.002312( 74) 15 Ag 0.001824( 15) -0.000630( 45) -0.000576( 75) 16 Ag 0.003536( 16) -0.003225( 46) -0.001182( 76) 17 Ag -0.003536( 17) -0.003225( 47) -0.001182( 77) 18 Ag -0.001824( 18) -0.000630( 48) -0.000576( 78) 19 Ag 0.002120( 19) 0.001025( 49) -0.000173( 79) 20 Ag 0.004953( 20) 0.000536( 50) 0.002134( 80) 21 Ag -0.004953( 21) 0.000536( 51) 0.002134( 81) 22 Ag -0.002120( 22) 0.001025( 52) -0.000173( 82) 23 Ag 0.002120( 23) -0.001025( 53) -0.000173( 83) 24 Ag 0.004953( 24) -0.000536( 54) 0.002134( 84) 25 Ag -0.004953( 25) -0.000536( 55) 0.002134( 85) 26 Ag -0.002120( 26) -0.001025( 56) -0.000173( 86) 27 Ag 0.001824( 27) 0.000630( 57) -0.000576( 87) 28 Ag 0.003536( 28) 0.003225( 58) -0.001182( 88) 29 Ag -0.003536( 29) 0.003225( 59) -0.001182( 89) 30 Ag -0.001824( 30) 0.000630( 60) -0.000576( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007105557 RMS 0.002472381 Leave Link 716 at Thu Jul 31 10:15:10 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 60 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 54 56 57 55 60 59 Trust test=-2.57D+00 RLast= 5.00D-02 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 0.82024 x 0.11336 0.31424 b 0.07540 0.22208 0.57624 y -0.06724 -0.23158 -0.16000 0.34074 d -0.03387 0.17875 0.14639 -0.22343 0.36787 c -0.02577 -0.06461 -0.06404 -0.10496 0.04421 c c 0.16974 Eigenvalues --- 0.00709 0.14320 0.19666 0.41293 0.77844 Eigenvalues --- 1.05074 RFO step: Lambda=-1.44789184D-06. Quartic linear search produced a step of -0.97953. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89885 0.00035 -0.00023 -0.00085 -0.00108 2.89777 x 4.16367 0.00082 0.02789 -0.00161 0.02628 4.18995 b 5.89832 0.00028 0.00015 0.00015 0.00030 5.89862 y 8.33620 -0.00109 0.02496 -0.00383 0.02113 8.35733 d 8.77256 -0.00036 -0.00320 -0.00205 -0.00525 8.76731 c 12.43134 0.00081 0.03143 -0.00214 0.02929 12.46063 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.029291 0.001800 NO RMS Displacement 0.018367 0.001200 NO Predicted change in Energy=-1.013187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 31 10:15:23 2008, MaxMem= 1009254400 cpu: 5.6 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533435 -1.533435 2.217227 3 3 Ag 0 -1.533435 1.533435 2.217227 4 4 Ag 0 1.533435 -1.533435 2.217227 5 5 Ag 0 1.533435 1.533435 2.217227 6 6 Ag 0 -3.121413 -3.121413 4.422506 7 7 Ag 0 -3.121413 0.000000 4.422506 8 8 Ag 0 -3.121413 3.121413 4.422506 9 9 Ag 0 0.000000 -3.121413 4.422506 10 10 Ag 0 0.000000 0.000000 4.422506 11 11 Ag 0 0.000000 3.121413 4.422506 12 12 Ag 0 3.121413 -3.121413 4.422506 13 13 Ag 0 3.121413 0.000000 4.422506 14 14 Ag 0 3.121413 3.121413 4.422506 15 15 Ag 0 -4.639462 -4.639462 6.593882 16 16 Ag 0 -1.533435 -4.639462 6.593882 17 17 Ag 0 1.533435 -4.639462 6.593882 18 18 Ag 0 4.639462 -4.639462 6.593882 19 19 Ag 0 -4.639462 -1.533435 6.593882 20 20 Ag 0 -1.533435 -1.533435 6.593882 21 21 Ag 0 1.533435 -1.533435 6.593882 22 22 Ag 0 4.639462 -1.533435 6.593882 23 23 Ag 0 -4.639462 1.533435 6.593882 24 24 Ag 0 -1.533435 1.533435 6.593882 25 25 Ag 0 1.533435 1.533435 6.593882 26 26 Ag 0 4.639462 1.533435 6.593882 27 27 Ag 0 -4.639462 4.639462 6.593882 28 28 Ag 0 -1.533435 4.639462 6.593882 29 29 Ag 0 1.533435 4.639462 6.593882 30 30 Ag 0 4.639462 4.639462 6.593882 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533435 -1.533435 2.217227 3 47 10471001 -1.533435 1.533435 2.217227 4 47 10471001 1.533435 -1.533435 2.217227 5 47 10471001 1.533435 1.533435 2.217227 6 47 10471001 -3.121413 -3.121413 4.422506 7 47 10471001 -3.121413 0.000000 4.422506 8 47 10471001 -3.121413 3.121413 4.422506 9 47 10471001 0.000000 -3.121413 4.422506 10 47 10471001 0.000000 0.000000 4.422506 11 47 10471001 0.000000 3.121413 4.422506 12 47 10471001 3.121413 -3.121413 4.422506 13 47 10471001 3.121413 0.000000 4.422506 14 47 10471001 3.121413 3.121413 4.422506 15 47 10471001 -4.639462 -4.639462 6.593882 16 47 10471001 -1.533435 -4.639462 6.593882 17 47 10471001 1.533435 -4.639462 6.593882 18 47 10471001 4.639462 -4.639462 6.593882 19 47 10471001 -4.639462 -1.533435 6.593882 20 47 10471001 -1.533435 -1.533435 6.593882 21 47 10471001 1.533435 -1.533435 6.593882 22 47 10471001 4.639462 -1.533435 6.593882 23 47 10471001 -4.639462 1.533435 6.593882 24 47 10471001 -1.533435 1.533435 6.593882 25 47 10471001 1.533435 1.533435 6.593882 26 47 10471001 4.639462 1.533435 6.593882 27 47 10471001 -4.639462 4.639462 6.593882 28 47 10471001 -1.533435 4.639462 6.593882 29 47 10471001 1.533435 4.639462 6.593882 30 47 10471001 4.639462 4.639462 6.593882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.101442 0.000000 3 Ag 3.101442 3.066869 0.000000 4 Ag 3.101442 3.066869 4.337208 0.000000 5 Ag 3.101442 4.337208 3.066869 3.066869 0.000000 6 Ag 6.248600 3.147476 5.390041 5.390041 6.942512 7 Ag 5.413112 3.120313 3.120313 5.374224 5.374224 8 Ag 6.248600 5.390041 3.147476 6.942512 5.390041 9 Ag 5.413112 3.120313 5.374224 3.120313 5.374224 10 Ag 4.422506 3.092911 3.092911 3.092911 3.092911 11 Ag 5.413112 5.374224 3.120313 5.374224 3.120313 12 Ag 6.248600 5.390041 6.942512 3.147476 5.390041 13 Ag 5.413112 5.374224 5.374224 3.120313 3.120313 14 Ag 6.248600 6.942512 5.390041 5.390041 3.147476 15 Ag 9.302069 6.200800 8.179680 8.179680 9.765470 16 Ag 8.207028 5.366797 7.567018 6.181278 8.164891 17 Ag 8.207028 6.181278 8.164891 5.366797 7.567018 18 Ag 9.302069 8.179680 9.765470 6.200800 8.179680 19 Ag 8.207028 5.366797 6.181278 7.567018 8.164891 20 Ag 6.941335 4.376655 5.344230 5.344230 6.161695 21 Ag 6.941335 5.344230 6.161695 4.376655 5.344230 22 Ag 8.207028 7.567018 8.164891 5.366797 6.181278 23 Ag 8.207028 6.181278 5.366797 8.164891 7.567018 24 Ag 6.941335 5.344230 4.376655 6.161695 5.344230 25 Ag 6.941335 6.161695 5.344230 5.344230 4.376655 26 Ag 8.207028 8.164891 7.567018 6.181278 5.366797 27 Ag 9.302069 8.179680 6.200800 9.765470 8.179680 28 Ag 8.207028 7.567018 5.366797 8.164891 6.181278 29 Ag 8.207028 8.164891 6.181278 7.567018 5.366797 30 Ag 9.302069 9.765470 8.179680 8.179680 6.200800 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121413 0.000000 8 Ag 6.242826 3.121413 0.000000 9 Ag 3.121413 4.414345 6.979692 0.000000 10 Ag 4.414345 3.121413 4.414345 3.121413 0.000000 11 Ag 6.979692 4.414345 3.121413 6.242826 3.121413 12 Ag 6.242826 6.979692 8.828689 3.121413 4.414345 13 Ag 6.979692 6.242826 6.979692 4.414345 3.121413 14 Ag 8.828689 6.979692 6.242826 6.979692 4.414345 15 Ag 3.053493 5.342654 8.200642 5.342654 6.911156 16 Ag 3.088855 5.362943 8.213874 3.061171 5.347046 17 Ag 5.356020 6.921495 9.306646 3.061171 5.347046 18 Ag 8.200642 9.298960 11.188263 5.342654 6.911156 19 Ag 3.088855 3.061171 5.356020 5.362943 5.347046 20 Ag 3.123816 3.096445 5.376259 3.096445 3.068830 21 Ag 5.376259 5.360402 6.931817 3.096445 3.068830 22 Ag 8.213874 8.203504 9.306646 5.362943 5.347046 23 Ag 5.356020 3.061171 3.088855 6.921495 5.347046 24 Ag 5.376259 3.096445 3.123816 5.360402 3.068830 25 Ag 6.931817 5.360402 5.376259 5.360402 3.068830 26 Ag 9.306646 8.203504 8.213874 6.921495 5.347046 27 Ag 8.200642 5.342654 3.053493 9.298960 6.911156 28 Ag 8.213874 5.362943 3.088855 8.203504 5.347046 29 Ag 9.306646 6.921495 5.356020 8.203504 5.347046 30 Ag 11.188263 9.298960 8.200642 9.298960 6.911156 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979692 0.000000 13 Ag 4.414345 3.121413 0.000000 14 Ag 3.121413 6.242826 3.121413 0.000000 15 Ag 9.298960 8.200642 9.298960 11.188263 0.000000 16 Ag 8.203504 5.356020 6.921495 9.306646 3.106027 17 Ag 8.203504 3.088855 5.362943 8.213874 6.172896 18 Ag 9.298960 3.053493 5.342654 8.200642 9.278923 19 Ag 6.921495 8.213874 8.203504 9.306646 3.106027 20 Ag 5.360402 5.376259 5.360402 6.931817 4.392585 21 Ag 5.360402 3.123816 3.096445 5.376259 6.910286 22 Ag 6.921495 3.088855 3.061171 5.356020 9.784979 23 Ag 5.362943 9.306646 8.203504 8.213874 6.172896 24 Ag 3.096445 6.931817 5.360402 5.376259 6.910286 25 Ag 3.096445 5.376259 3.096445 3.123816 8.729794 26 Ag 5.362943 5.356020 3.061171 3.088855 11.144643 27 Ag 5.342654 11.188263 9.298960 8.200642 9.278923 28 Ag 3.061171 9.306646 6.921495 5.356020 9.784979 29 Ag 3.061171 8.213874 5.362943 3.088855 11.144643 30 Ag 5.342654 8.200642 5.342654 3.053493 13.122379 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066869 0.000000 18 Ag 6.172896 3.106027 0.000000 19 Ag 4.392585 6.910286 9.784979 0.000000 20 Ag 3.106027 4.364985 6.910286 3.106027 0.000000 21 Ag 4.364985 3.106027 4.392585 6.172896 3.066869 22 Ag 6.910286 4.392585 3.106027 9.278923 6.172896 23 Ag 6.910286 8.729794 11.144643 3.066869 4.364985 24 Ag 6.172896 6.892774 8.729794 4.364985 3.066869 25 Ag 6.892774 6.172896 6.910286 6.892774 4.337208 26 Ag 8.729794 6.910286 6.172896 9.772620 6.892774 27 Ag 9.784979 11.144643 13.122379 6.172896 6.910286 28 Ag 9.278923 9.772620 11.144643 6.910286 6.172896 29 Ag 9.772620 9.278923 9.784979 8.729794 6.892774 30 Ag 11.144643 9.784979 9.278923 11.144643 8.729794 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.106027 0.000000 23 Ag 6.892774 9.772620 0.000000 24 Ag 4.337208 6.892774 3.106027 0.000000 25 Ag 3.066869 4.364985 6.172896 3.066869 0.000000 26 Ag 4.364985 3.066869 9.278923 6.172896 3.106027 27 Ag 8.729794 11.144643 3.106027 4.392585 6.910286 28 Ag 6.892774 8.729794 4.392585 3.106027 4.364985 29 Ag 6.172896 6.910286 6.910286 4.364985 3.106027 30 Ag 6.910286 6.172896 9.784979 6.910286 4.392585 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.784979 0.000000 28 Ag 6.910286 3.106027 0.000000 29 Ag 4.392585 6.172896 3.066869 0.000000 30 Ag 3.106027 9.278923 6.172896 3.106027 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.139119 2 47 10471001 1.533435 1.533435 2.921892 3 47 10471001 -1.533435 1.533435 2.921892 4 47 10471001 1.533435 -1.533435 2.921892 5 47 10471001 -1.533435 -1.533435 2.921892 6 47 10471001 3.121413 3.121413 0.716613 7 47 10471001 0.000000 3.121413 0.716613 8 47 10471001 -3.121413 3.121413 0.716613 9 47 10471001 3.121413 0.000000 0.716613 10 47 10471001 0.000000 0.000000 0.716613 11 47 10471001 -3.121413 0.000000 0.716613 12 47 10471001 3.121413 -3.121413 0.716613 13 47 10471001 0.000000 -3.121413 0.716613 14 47 10471001 -3.121413 -3.121413 0.716613 15 47 10471001 4.639462 4.639462 -1.454763 16 47 10471001 4.639462 1.533435 -1.454763 17 47 10471001 4.639462 -1.533435 -1.454763 18 47 10471001 4.639462 -4.639462 -1.454763 19 47 10471001 1.533435 4.639462 -1.454763 20 47 10471001 1.533435 1.533435 -1.454763 21 47 10471001 1.533435 -1.533435 -1.454763 22 47 10471001 1.533435 -4.639462 -1.454763 23 47 10471001 -1.533435 4.639462 -1.454763 24 47 10471001 -1.533435 1.533435 -1.454763 25 47 10471001 -1.533435 -1.533435 -1.454763 26 47 10471001 -1.533435 -4.639462 -1.454763 27 47 10471001 -4.639462 4.639462 -1.454763 28 47 10471001 -4.639462 1.533435 -1.454763 29 47 10471001 -4.639462 -1.533435 -1.454763 30 47 10471001 -4.639462 -4.639462 -1.454763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132080 0.0132080 0.0091307 Leave Link 202 at Thu Jul 31 10:15:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 182 symmetry adapted basis functions of A1 symmetry. There are 150 symmetry adapted basis functions of A2 symmetry. There are 164 symmetry adapted basis functions of B1 symmetry. There are 164 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 660 basis functions, 1500 primitive gaussians, 720 cartesian basis functions 285 alpha electrons 285 beta electrons nuclear repulsion energy 15854.9879813818 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 30 NActive= 30 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jul 31 10:15:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 660 RedAO= T NBF= 182 150 164 164 NBsUse= 660 1.00D-06 NBFU= 182 150 164 164 Leave Link 302 at Thu Jul 31 10:17:11 2008, MaxMem= 1009254400 cpu: 148.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 31 10:17:23 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (B2) (?A) (B2) (B2) (?A) (?A) (?B) (B2) (?A) (?B) (?A) (B2) (?A) (?A) (B1) (?A) (?B) (?A) (B2) (?A) (B2) (B2) (?A) (B2) (?B) (?A) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?D) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?C) (?D) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?H) (?G) (?G) (?H) (?F) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?H) (?F) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?F) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?F) (?I) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (?I) (?I) (A1) Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 29622.5877292125 Leave Link 401 at Thu Jul 31 10:18:30 2008, MaxMem= 1009254400 cpu: 100.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 1843688 IEndB= 1843688 NGot=1009254400 MDV=1007946473 LenX=1007946473 Fock matrices will be formed incrementally for 20 cycles. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -4347.28376361760 DIIS: error= 5.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4347.28376361760 IErMin= 1 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=2.41D-02 OVMax= 9.86D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 2 Pass 1 IDiag 1: RMSU= 9.48D-05 CP: 1.00D+00 E= -4347.28377493719 Delta-E= -0.000011319593 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4347.28377493719 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.101D+01 Coeff: -0.148D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=3.37D-03 DE=-1.13D-05 OVMax= 7.66D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 1.02D+00 E= -4347.28377567057 Delta-E= -0.000000733373 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4347.28377567057 IErMin= 2 ErrMin= 2.31D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.457D+00 0.559D+00 Coeff: -0.160D-01 0.457D+00 0.559D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.10D-03 DE=-7.33D-07 OVMax= 3.01D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 4 Pass 1 IDiag 1: RMSU= 5.08D-06 CP: 1.00D+00 1.03D+00 9.24D-01 E= -4347.28377611929 Delta-E= -0.000000448726 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4347.28377611929 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.174D+00 0.945D-01 0.108D+01 Coeff: 0.180D-02-0.174D+00 0.945D-01 0.108D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=6.84D-04 DE=-4.49D-07 OVMax= 4.31D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.02D+00 1.08D+00 1.24D+00 E= -4347.28377629810 Delta-E= -0.000000178810 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4347.28377629810 IErMin= 5 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.103D+00-0.573D-01 0.287D+00 0.871D+00 Coeff: 0.253D-02-0.103D+00-0.573D-01 0.287D+00 0.871D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.11D-04 DE=-1.79D-07 OVMax= 2.45D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 6 Pass 1 IDiag 1: RMSU= 8.44D-07 CP: 1.00D+00 1.02D+00 1.08D+00 1.40D+00 1.57D+00 E= -4347.28377635479 Delta-E= -0.000000056687 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4347.28377635479 IErMin= 6 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 5.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.101D+00-0.388D-01-0.488D+00-0.288D+00 0.171D+01 Coeff: -0.108D-02 0.101D+00-0.388D-01-0.488D+00-0.288D+00 0.171D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.29D-04 DE=-5.67D-08 OVMax= 4.21D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 7 Pass 1 IDiag 1: RMSU= 5.72D-07 CP: 1.00D+00 1.02D+00 1.04D+00 1.56D+00 2.62D+00 CP: 2.34D+00 E= -4347.28377640785 Delta-E= -0.000000053064 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4347.28377640785 IErMin= 7 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-03 0.331D-01 0.143D-01-0.760D-01-0.292D+00 0.327D-01 Coeff-Com: 0.129D+01 Coeff: -0.673D-03 0.331D-01 0.143D-01-0.760D-01-0.292D+00 0.327D-01 Coeff: 0.129D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.37D-04 DE=-5.31D-08 OVMax= 2.73D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 8 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.02D+00 1.02D+00 1.61D+00 3.00D+00 CP: 3.00D+00 1.87D+00 E= -4347.28377642456 Delta-E= -0.000000016709 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4347.28377642456 IErMin= 8 ErrMin= 9.94D-07 ErrMax= 9.94D-07 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.420D-01 0.153D-01 0.226D+00 0.384D-01-0.719D+00 Coeff-Com: 0.307D+00 0.117D+01 Coeff: 0.424D-03-0.420D-01 0.153D-01 0.226D+00 0.384D-01-0.719D+00 Coeff: 0.307D+00 0.117D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.00D-07 MaxDP=1.33D-04 DE=-1.67D-08 OVMax= 1.75D-04 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 9 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.02D+00 1.01D+00 1.65D+00 3.00D+00 CP: 3.00D+00 2.59D+00 2.58D+00 E= -4347.28377641510 Delta-E= 0.000000009462 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -4347.28377642456 IErMin= 9 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 9.51D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03-0.250D-01-0.235D-02 0.106D+00 0.973D-01-0.255D+00 Coeff-Com: -0.300D+00 0.422D+00 0.957D+00 Coeff: 0.355D-03-0.250D-01-0.235D-02 0.106D+00 0.973D-01-0.255D+00 Coeff: -0.300D+00 0.422D+00 0.957D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=5.58D-05 DE= 9.46D-09 OVMax= 9.08D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 10 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 1.01D+00 1.66D+00 3.00D+00 CP: 3.00D+00 2.97D+00 3.00D+00 1.10D+00 E= -4347.28377641848 Delta-E= -0.000000003383 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -4347.28377642456 IErMin=10 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 9.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.135D-01-0.703D-02-0.754D-01-0.806D-02 0.257D+00 Coeff-Com: -0.139D+00-0.496D+00 0.225D+00 0.123D+01 Coeff: -0.109D-03 0.135D-01-0.703D-02-0.754D-01-0.806D-02 0.257D+00 Coeff: -0.139D+00-0.496D+00 0.225D+00 0.123D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=5.22D-05 DE=-3.38D-09 OVMax= 5.82D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 11 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.02D+00 1.00D+00 1.67D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.38D+00 2.12D+00 E= -4347.28377641069 Delta-E= 0.000000007793 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -4347.28377642456 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-04 0.568D-02 0.118D-02-0.239D-01-0.223D-01 0.461D-01 Coeff-Com: 0.977D-01-0.985D-01-0.265D+00-0.396D-01 0.130D+01 Coeff: -0.836D-04 0.568D-02 0.118D-02-0.239D-01-0.223D-01 0.461D-01 Coeff: 0.977D-01-0.985D-01-0.265D+00-0.396D-01 0.130D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.83D-05 DE= 7.79D-09 OVMax= 2.36D-05 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 12 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.02D+00 1.00D+00 1.67D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.46D+00 2.62D+00 CP: 1.39D+00 E= -4347.28377641375 Delta-E= -0.000000003056 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -4347.28377642456 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 7.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-05-0.205D-02 0.162D-02 0.138D-01-0.210D-02-0.533D-01 Coeff-Com: 0.504D-01 0.110D+00-0.106D+00-0.314D+00 0.214D+00 0.109D+01 Coeff: 0.617D-05-0.205D-02 0.162D-02 0.138D-01-0.210D-02-0.533D-01 Coeff: 0.504D-01 0.110D+00-0.106D+00-0.314D+00 0.214D+00 0.109D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=5.75D-06 DE=-3.06D-09 OVMax= 8.31D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 13 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.02D+00 1.00D+00 1.67D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.47D+00 2.78D+00 CP: 1.53D+00 1.61D+00 E= -4347.28377640747 Delta-E= 0.000000006279 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -4347.28377642456 IErMin=13 ErrMin= 5.16D-08 ErrMax= 5.16D-08 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-04-0.180D-02-0.552D-03 0.749D-02 0.785D-02-0.149D-01 Coeff-Com: -0.315D-01 0.295D-01 0.848D-01 0.209D-02-0.409D+00 0.897D-03 Coeff-Com: 0.133D+01 Coeff: 0.279D-04-0.180D-02-0.552D-03 0.749D-02 0.785D-02-0.149D-01 Coeff: -0.315D-01 0.295D-01 0.848D-01 0.209D-02-0.409D+00 0.897D-03 Coeff: 0.133D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=2.71D-06 DE= 6.28D-09 OVMax= 5.16D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 14 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.02D+00 1.00D+00 1.67D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.49D+00 2.85D+00 CP: 1.62D+00 2.05D+00 1.64D+00 E= -4347.28377641018 Delta-E= -0.000000002710 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -4347.28377642456 IErMin=14 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 5.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-06 0.386D-03-0.403D-03-0.292D-02 0.118D-02 0.121D-01 Coeff-Com: -0.136D-01-0.251D-01 0.310D-01 0.823D-01-0.895D-01-0.243D+00 Coeff-Com: 0.903D-01 0.116D+01 Coeff: -0.162D-06 0.386D-03-0.403D-03-0.292D-02 0.118D-02 0.121D-01 Coeff: -0.136D-01-0.251D-01 0.310D-01 0.823D-01-0.895D-01-0.243D+00 Coeff: 0.903D-01 0.116D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.95D-06 DE=-2.71D-09 OVMax= 1.90D-06 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Cycle 15 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 1.00D+00 1.02D+00 1.00D+00 1.67D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.49D+00 2.85D+00 CP: 1.63D+00 2.25D+00 2.00D+00 1.62D+00 E= -4347.28377643940 Delta-E= -0.000000029224 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4347.28377643940 IErMin=15 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 3.12D-14 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.778D-03-0.169D-04-0.366D-02-0.226D-02 0.104D-01 Coeff-Com: 0.331D-02-0.183D-01-0.144D-01 0.314D-01 0.776D-01-0.720D-01 Coeff-Com: -0.318D+00 0.259D+00 0.105D+01 Coeff: -0.102D-04 0.778D-03-0.169D-04-0.366D-02-0.226D-02 0.104D-01 Coeff: 0.331D-02-0.183D-01-0.144D-01 0.314D-01 0.776D-01-0.720D-01 Coeff: -0.318D+00 0.259D+00 0.105D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.82D-09 MaxDP=3.28D-07 DE=-2.92D-08 OVMax= 8.94D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -4347.28377644 A.U. after 15 cycles Convg = 0.8824D-08 -V/T = 3.6589 S**2 = 0.0000 KE= 1.635003504759D+03 PE=-4.113861915140D+04 EE= 1.930134388882D+04 Leave Link 502 at Thu Jul 31 11:35:10 2008, MaxMem= 1009254400 cpu: 9130.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Density matrix has only Abelian symmetry. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 146550 LenC2= 27179 LenP2D= 95282. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Jul 31 11:37:27 2008, MaxMem= 1009254400 cpu: 244.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 31 11:37:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Density matrix has only Abelian symmetry. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Thu Jul 31 11:57:54 2008, MaxMem= 1009254400 cpu: 2397.1 (Enter /share/apps//g03/l716.exe) Dipole =-8.10018719D-12 4.68958206D-12-3.98725513D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000000 0.000000000 0.000001553 2 47 -0.003043093 -0.007056763 -0.000002083 3 47 -0.003043093 0.007056763 -0.000002083 4 47 0.003043093 -0.007056763 -0.000002083 5 47 0.003043093 0.007056763 -0.000002083 6 47 0.000529973 0.000397914 -0.002231897 7 47 -0.000517623 0.000000000 0.000944287 8 47 0.000529973 -0.000397914 -0.002231897 9 47 0.000000000 -0.001336964 0.000735475 10 47 0.000000000 0.000000000 0.005584729 11 47 0.000000000 0.001336964 0.000735475 12 47 -0.000529973 0.000397914 -0.002231897 13 47 0.000517623 0.000000000 0.000944287 14 47 -0.000529973 -0.000397914 -0.002231897 15 47 0.001780112 -0.000666929 -0.000570305 16 47 0.003549792 -0.003228643 -0.001236869 17 47 -0.003549792 -0.003228643 -0.001236869 18 47 -0.001780112 -0.000666929 -0.000570305 19 47 0.002113649 0.001023094 -0.000217311 20 47 0.004982092 0.000541372 0.002022013 21 47 -0.004982092 0.000541372 0.002022013 22 47 -0.002113649 0.001023094 -0.000217311 23 47 0.002113649 -0.001023094 -0.000217311 24 47 0.004982092 -0.000541372 0.002022013 25 47 -0.004982092 -0.000541372 0.002022013 26 47 -0.002113649 -0.001023094 -0.000217311 27 47 0.001780112 0.000666929 -0.000570305 28 47 0.003549792 0.003228643 -0.001236869 29 47 -0.003549792 0.003228643 -0.001236869 30 47 -0.001780112 0.000666929 -0.000570305 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056763 RMS 0.002470073 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Ag 0.000000( 1) 0.000000( 31) 0.000002( 61) 2 Ag -0.003043( 2) -0.007057( 32) -0.000002( 62) 3 Ag -0.003043( 3) 0.007057( 33) -0.000002( 63) 4 Ag 0.003043( 4) -0.007057( 34) -0.000002( 64) 5 Ag 0.003043( 5) 0.007057( 35) -0.000002( 65) 6 Ag 0.000530( 6) 0.000398( 36) -0.002232( 66) 7 Ag -0.000518( 7) 0.000000( 37) 0.000944( 67) 8 Ag 0.000530( 8) -0.000398( 38) -0.002232( 68) 9 Ag 0.000000( 9) -0.001337( 39) 0.000735( 69) 10 Ag 0.000000( 10) 0.000000( 40) 0.005585( 70) 11 Ag 0.000000( 11) 0.001337( 41) 0.000735( 71) 12 Ag -0.000530( 12) 0.000398( 42) -0.002232( 72) 13 Ag 0.000518( 13) 0.000000( 43) 0.000944( 73) 14 Ag -0.000530( 14) -0.000398( 44) -0.002232( 74) 15 Ag 0.001780( 15) -0.000667( 45) -0.000570( 75) 16 Ag 0.003550( 16) -0.003229( 46) -0.001237( 76) 17 Ag -0.003550( 17) -0.003229( 47) -0.001237( 77) 18 Ag -0.001780( 18) -0.000667( 48) -0.000570( 78) 19 Ag 0.002114( 19) 0.001023( 49) -0.000217( 79) 20 Ag 0.004982( 20) 0.000541( 50) 0.002022( 80) 21 Ag -0.004982( 21) 0.000541( 51) 0.002022( 81) 22 Ag -0.002114( 22) 0.001023( 52) -0.000217( 82) 23 Ag 0.002114( 23) -0.001023( 53) -0.000217( 83) 24 Ag 0.004982( 24) -0.000541( 54) 0.002022( 84) 25 Ag -0.004982( 25) -0.000541( 55) 0.002022( 85) 26 Ag -0.002114( 26) -0.001023( 56) -0.000217( 86) 27 Ag 0.001780( 27) 0.000667( 57) -0.000570( 87) 28 Ag 0.003550( 28) 0.003229( 58) -0.001237( 88) 29 Ag -0.003550( 29) 0.003229( 59) -0.001237( 89) 30 Ag -0.001780( 30) 0.000667( 60) -0.000570( 90) ------------------------------------------------------------------------ Internal Forces: Max 0.007056763 RMS 0.002470073 Leave Link 716 at Thu Jul 31 11:58:09 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 61 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 56 57 58 55 60 59 61 Trust test= 7.63D-01 RLast= 6.02D-03 DXMaxT set to 5.00D-02 The second derivative matrix: a x b y d a 0.80507 x 0.09489 0.29710 b 0.05634 0.21392 0.58660 y -0.04418 -0.20444 -0.13362 0.31135 d -0.04539 0.17840 0.16226 -0.20675 0.38583 c -0.02787 -0.07697 -0.08639 -0.10159 0.02442 c c 0.17939 Eigenvalues --- 0.00683 0.15184 0.20152 0.42096 0.78948 Eigenvalues --- 0.99472 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.02719. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) a 2.89777 0.00001 0.00002 0.00001 0.00003 2.89781 x 4.18995 -0.00001 0.00006 -0.00032 -0.00026 4.18969 b 5.89862 0.00000 0.00000 -0.00001 -0.00001 5.89861 y 8.35733 0.00002 0.00012 -0.00028 -0.00016 8.35716 d 8.76731 0.00001 0.00005 0.00002 0.00008 8.76739 c 12.46063 -0.00001 0.00008 -0.00035 -0.00028 12.46035 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.333217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! a 1.5334 -DE/DX = 0.0 ! ! x 2.2172 -DE/DX = 0.0 ! ! b 3.1214 -DE/DX = 0.0 ! ! y 4.4225 -DE/DX = 0.0 ! ! d 4.6395 -DE/DX = 0.0 ! ! c 6.5939 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.298 Angstoms. Leave Link 103 at Thu Jul 31 11:58:49 2008, MaxMem= 1009254400 cpu: 42.7 (Enter /share/apps//g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Ag 0 0.000000 0.000000 0.000000 2 2 Ag 0 -1.533435 -1.533435 2.217227 3 3 Ag 0 -1.533435 1.533435 2.217227 4 4 Ag 0 1.533435 -1.533435 2.217227 5 5 Ag 0 1.533435 1.533435 2.217227 6 6 Ag 0 -3.121413 -3.121413 4.422506 7 7 Ag 0 -3.121413 0.000000 4.422506 8 8 Ag 0 -3.121413 3.121413 4.422506 9 9 Ag 0 0.000000 -3.121413 4.422506 10 10 Ag 0 0.000000 0.000000 4.422506 11 11 Ag 0 0.000000 3.121413 4.422506 12 12 Ag 0 3.121413 -3.121413 4.422506 13 13 Ag 0 3.121413 0.000000 4.422506 14 14 Ag 0 3.121413 3.121413 4.422506 15 15 Ag 0 -4.639462 -4.639462 6.593882 16 16 Ag 0 -1.533435 -4.639462 6.593882 17 17 Ag 0 1.533435 -4.639462 6.593882 18 18 Ag 0 4.639462 -4.639462 6.593882 19 19 Ag 0 -4.639462 -1.533435 6.593882 20 20 Ag 0 -1.533435 -1.533435 6.593882 21 21 Ag 0 1.533435 -1.533435 6.593882 22 22 Ag 0 4.639462 -1.533435 6.593882 23 23 Ag 0 -4.639462 1.533435 6.593882 24 24 Ag 0 -1.533435 1.533435 6.593882 25 25 Ag 0 1.533435 1.533435 6.593882 26 26 Ag 0 4.639462 1.533435 6.593882 27 27 Ag 0 -4.639462 4.639462 6.593882 28 28 Ag 0 -1.533435 4.639462 6.593882 29 29 Ag 0 1.533435 4.639462 6.593882 30 30 Ag 0 4.639462 4.639462 6.593882 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 0.000000 2 47 10471001 -1.533435 -1.533435 2.217227 3 47 10471001 -1.533435 1.533435 2.217227 4 47 10471001 1.533435 -1.533435 2.217227 5 47 10471001 1.533435 1.533435 2.217227 6 47 10471001 -3.121413 -3.121413 4.422506 7 47 10471001 -3.121413 0.000000 4.422506 8 47 10471001 -3.121413 3.121413 4.422506 9 47 10471001 0.000000 -3.121413 4.422506 10 47 10471001 0.000000 0.000000 4.422506 11 47 10471001 0.000000 3.121413 4.422506 12 47 10471001 3.121413 -3.121413 4.422506 13 47 10471001 3.121413 0.000000 4.422506 14 47 10471001 3.121413 3.121413 4.422506 15 47 10471001 -4.639462 -4.639462 6.593882 16 47 10471001 -1.533435 -4.639462 6.593882 17 47 10471001 1.533435 -4.639462 6.593882 18 47 10471001 4.639462 -4.639462 6.593882 19 47 10471001 -4.639462 -1.533435 6.593882 20 47 10471001 -1.533435 -1.533435 6.593882 21 47 10471001 1.533435 -1.533435 6.593882 22 47 10471001 4.639462 -1.533435 6.593882 23 47 10471001 -4.639462 1.533435 6.593882 24 47 10471001 -1.533435 1.533435 6.593882 25 47 10471001 1.533435 1.533435 6.593882 26 47 10471001 4.639462 1.533435 6.593882 27 47 10471001 -4.639462 4.639462 6.593882 28 47 10471001 -1.533435 4.639462 6.593882 29 47 10471001 1.533435 4.639462 6.593882 30 47 10471001 4.639462 4.639462 6.593882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 3.101442 0.000000 3 Ag 3.101442 3.066869 0.000000 4 Ag 3.101442 3.066869 4.337208 0.000000 5 Ag 3.101442 4.337208 3.066869 3.066869 0.000000 6 Ag 6.248600 3.147476 5.390041 5.390041 6.942512 7 Ag 5.413112 3.120313 3.120313 5.374224 5.374224 8 Ag 6.248600 5.390041 3.147476 6.942512 5.390041 9 Ag 5.413112 3.120313 5.374224 3.120313 5.374224 10 Ag 4.422506 3.092911 3.092911 3.092911 3.092911 11 Ag 5.413112 5.374224 3.120313 5.374224 3.120313 12 Ag 6.248600 5.390041 6.942512 3.147476 5.390041 13 Ag 5.413112 5.374224 5.374224 3.120313 3.120313 14 Ag 6.248600 6.942512 5.390041 5.390041 3.147476 15 Ag 9.302069 6.200800 8.179680 8.179680 9.765470 16 Ag 8.207028 5.366797 7.567018 6.181278 8.164891 17 Ag 8.207028 6.181278 8.164891 5.366797 7.567018 18 Ag 9.302069 8.179680 9.765470 6.200800 8.179680 19 Ag 8.207028 5.366797 6.181278 7.567018 8.164891 20 Ag 6.941335 4.376655 5.344230 5.344230 6.161695 21 Ag 6.941335 5.344230 6.161695 4.376655 5.344230 22 Ag 8.207028 7.567018 8.164891 5.366797 6.181278 23 Ag 8.207028 6.181278 5.366797 8.164891 7.567018 24 Ag 6.941335 5.344230 4.376655 6.161695 5.344230 25 Ag 6.941335 6.161695 5.344230 5.344230 4.376655 26 Ag 8.207028 8.164891 7.567018 6.181278 5.366797 27 Ag 9.302069 8.179680 6.200800 9.765470 8.179680 28 Ag 8.207028 7.567018 5.366797 8.164891 6.181278 29 Ag 8.207028 8.164891 6.181278 7.567018 5.366797 30 Ag 9.302069 9.765470 8.179680 8.179680 6.200800 6 7 8 9 10 6 Ag 0.000000 7 Ag 3.121413 0.000000 8 Ag 6.242826 3.121413 0.000000 9 Ag 3.121413 4.414345 6.979692 0.000000 10 Ag 4.414345 3.121413 4.414345 3.121413 0.000000 11 Ag 6.979692 4.414345 3.121413 6.242826 3.121413 12 Ag 6.242826 6.979692 8.828689 3.121413 4.414345 13 Ag 6.979692 6.242826 6.979692 4.414345 3.121413 14 Ag 8.828689 6.979692 6.242826 6.979692 4.414345 15 Ag 3.053493 5.342654 8.200642 5.342654 6.911156 16 Ag 3.088855 5.362943 8.213874 3.061171 5.347046 17 Ag 5.356020 6.921495 9.306646 3.061171 5.347046 18 Ag 8.200642 9.298960 11.188263 5.342654 6.911156 19 Ag 3.088855 3.061171 5.356020 5.362943 5.347046 20 Ag 3.123816 3.096445 5.376259 3.096445 3.068830 21 Ag 5.376259 5.360402 6.931817 3.096445 3.068830 22 Ag 8.213874 8.203504 9.306646 5.362943 5.347046 23 Ag 5.356020 3.061171 3.088855 6.921495 5.347046 24 Ag 5.376259 3.096445 3.123816 5.360402 3.068830 25 Ag 6.931817 5.360402 5.376259 5.360402 3.068830 26 Ag 9.306646 8.203504 8.213874 6.921495 5.347046 27 Ag 8.200642 5.342654 3.053493 9.298960 6.911156 28 Ag 8.213874 5.362943 3.088855 8.203504 5.347046 29 Ag 9.306646 6.921495 5.356020 8.203504 5.347046 30 Ag 11.188263 9.298960 8.200642 9.298960 6.911156 11 12 13 14 15 11 Ag 0.000000 12 Ag 6.979692 0.000000 13 Ag 4.414345 3.121413 0.000000 14 Ag 3.121413 6.242826 3.121413 0.000000 15 Ag 9.298960 8.200642 9.298960 11.188263 0.000000 16 Ag 8.203504 5.356020 6.921495 9.306646 3.106027 17 Ag 8.203504 3.088855 5.362943 8.213874 6.172896 18 Ag 9.298960 3.053493 5.342654 8.200642 9.278923 19 Ag 6.921495 8.213874 8.203504 9.306646 3.106027 20 Ag 5.360402 5.376259 5.360402 6.931817 4.392585 21 Ag 5.360402 3.123816 3.096445 5.376259 6.910286 22 Ag 6.921495 3.088855 3.061171 5.356020 9.784979 23 Ag 5.362943 9.306646 8.203504 8.213874 6.172896 24 Ag 3.096445 6.931817 5.360402 5.376259 6.910286 25 Ag 3.096445 5.376259 3.096445 3.123816 8.729794 26 Ag 5.362943 5.356020 3.061171 3.088855 11.144643 27 Ag 5.342654 11.188263 9.298960 8.200642 9.278923 28 Ag 3.061171 9.306646 6.921495 5.356020 9.784979 29 Ag 3.061171 8.213874 5.362943 3.088855 11.144643 30 Ag 5.342654 8.200642 5.342654 3.053493 13.122379 16 17 18 19 20 16 Ag 0.000000 17 Ag 3.066869 0.000000 18 Ag 6.172896 3.106027 0.000000 19 Ag 4.392585 6.910286 9.784979 0.000000 20 Ag 3.106027 4.364985 6.910286 3.106027 0.000000 21 Ag 4.364985 3.106027 4.392585 6.172896 3.066869 22 Ag 6.910286 4.392585 3.106027 9.278923 6.172896 23 Ag 6.910286 8.729794 11.144643 3.066869 4.364985 24 Ag 6.172896 6.892774 8.729794 4.364985 3.066869 25 Ag 6.892774 6.172896 6.910286 6.892774 4.337208 26 Ag 8.729794 6.910286 6.172896 9.772620 6.892774 27 Ag 9.784979 11.144643 13.122379 6.172896 6.910286 28 Ag 9.278923 9.772620 11.144643 6.910286 6.172896 29 Ag 9.772620 9.278923 9.784979 8.729794 6.892774 30 Ag 11.144643 9.784979 9.278923 11.144643 8.729794 21 22 23 24 25 21 Ag 0.000000 22 Ag 3.106027 0.000000 23 Ag 6.892774 9.772620 0.000000 24 Ag 4.337208 6.892774 3.106027 0.000000 25 Ag 3.066869 4.364985 6.172896 3.066869 0.000000 26 Ag 4.364985 3.066869 9.278923 6.172896 3.106027 27 Ag 8.729794 11.144643 3.106027 4.392585 6.910286 28 Ag 6.892774 8.729794 4.392585 3.106027 4.364985 29 Ag 6.172896 6.910286 6.910286 4.364985 3.106027 30 Ag 6.910286 6.172896 9.784979 6.910286 4.392585 26 27 28 29 30 26 Ag 0.000000 27 Ag 9.784979 0.000000 28 Ag 6.910286 3.106027 0.000000 29 Ag 4.392585 6.172896 3.066869 0.000000 30 Ag 3.106027 9.278923 6.172896 3.106027 0.000000 Interatomic angles: Stoichiometry Ag30 Framework group C4V[C4(AgAg),2SGV(Ag2),2SGD(Ag8),X(Ag8)] Deg. of freedom 14 Full point group C4V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 10471001 0.000000 0.000000 5.139119 2 47 10471001 1.533435 1.533435 2.921892 3 47 10471001 -1.533435 1.533435 2.921892 4 47 10471001 1.533435 -1.533435 2.921892 5 47 10471001 -1.533435 -1.533435 2.921892 6 47 10471001 3.121413 3.121413 0.716613 7 47 10471001 0.000000 3.121413 0.716613 8 47 10471001 -3.121413 3.121413 0.716613 9 47 10471001 3.121413 0.000000 0.716613 10 47 10471001 0.000000 0.000000 0.716613 11 47 10471001 -3.121413 0.000000 0.716613 12 47 10471001 3.121413 -3.121413 0.716613 13 47 10471001 0.000000 -3.121413 0.716613 14 47 10471001 -3.121413 -3.121413 0.716613 15 47 10471001 4.639462 4.639462 -1.454763 16 47 10471001 4.639462 1.533435 -1.454763 17 47 10471001 4.639462 -1.533435 -1.454763 18 47 10471001 4.639462 -4.639462 -1.454763 19 47 10471001 1.533435 4.639462 -1.454763 20 47 10471001 1.533435 1.533435 -1.454763 21 47 10471001 1.533435 -1.533435 -1.454763 22 47 10471001 1.533435 -4.639462 -1.454763 23 47 10471001 -1.533435 4.639462 -1.454763 24 47 10471001 -1.533435 1.533435 -1.454763 25 47 10471001 -1.533435 -1.533435 -1.454763 26 47 10471001 -1.533435 -4.639462 -1.454763 27 47 10471001 -4.639462 4.639462 -1.454763 28 47 10471001 -4.639462 1.533435 -1.454763 29 47 10471001 -4.639462 -1.533435 -1.454763 30 47 10471001 -4.639462 -4.639462 -1.454763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0132080 0.0132080 0.0091307 Leave Link 202 at Thu Jul 31 11:59:03 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (B2) (?A) (?A) (B2) (B2) (?B) (?A) (B2) (?B) (B2) (?A) (B2) (B2) (B1) (B2) (?B) (B2) (?A) (B2) (?A) (A1) (B2) (?A) (?B) (B2) (B1) (E) (E) (A1) (?C) (?D) (?C) (?D) (?C) (?D) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?E) (?C) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?C) (?D) (?E) (?D) (?C) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?C) (?E) (?C) (?E) (?D) (?C) (?D) (?D) (?C) (?C) (?C) (?D) (?C) (?C) (?E) (?C) (?D) (?C) (?D) (?C) (?E) (?E) (?C) (?D) (?C) (?E) (?C) (?C) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?F) (?G) (?G) (?F) (?H) (?F) (?G) (?G) (?F) (?H) (?F) (?F) (?F) (?G) (?G) (?G) (?H) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?F) (?G) (?G) (?F) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?F) (?H) (?G) (?F) (?F) (?G) (?H) (?G) (?G) (?G) (?G) (?H) (?G) (?F) (?H) (?F) (?H) (?F) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?H) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?F) (?H) (?G) (?G) (?H) (?F) (?G) (?F) (?G) (?H) (?G) (?H) (?G) (?H) (?F) (?G) (?H) (?G) (?H) (?F) (?G) (?G) (?G) (?F) (?H) (?G) (?F) (?G) (?G) (?G) (?H) (?G) (?G) (?F) (?G) (?H) (?G) (?F) (?G) (?H) (?H) (?H) (?F) (?G) (?F) (?G) (?G) (?F) (?H) (?H) (?G) (?G) (?G) (?F) (?F) (?H) (?G) (?H) (?G) (?G) (?G) (?G) (?F) (?H) (?G) (?H) (?G) (?H) (?F) (?I) (?I) (?F) (?J) (?F) (?F) (?I) (?I) (?I) (?I) (?F) (?J) (?F) (?I) Virtual (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?F) (?F) (?I) (?I) (?F) (?I) (?I) (?J) (?F) (?I) (?I) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?F) (?J) (?F) (?F) (?I) (?J) (?I) (?J) (?I) (?I) (?F) (?F) (?J) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?I) (?F) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?F) (?J) (?J) (?J) (?I) (?I) (?I) (?J) (?I) (?F) (?F) (?I) (?F) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?J) (?F) (?I) (?I) (?J) (?I) (?I) (?I) (?I) (?F) (?F) (?I) (?J) (?I) (?J) (?F) (?I) (?I) (?F) (?I) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?J) (?J) (?I) (?J) (?I) (?F) (?I) (?J) (?F) (?I) (?I) (?I) (?J) (?J) (?F) (?F) (?I) (?F) (?I) (?F) (?I) (?I) (?I) (?I) (?J) (?F) (?J) (?F) (?J) (?I) (?I) (?J) (?I) (?I) (?F) (?J) (?I) (?I) (?F) (?F) (?J) (?I) (?I) (?I) (?I) (?J) (?J) (?I) (?I) (?F) (?I) (?I) (?J) (?I) (?I) (?J) (?F) (?J) (?F) (?K) (?F) (?K) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?K) (?F) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?J) (?F) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?K) (?K) (?K) (?J) (?F) (?J) (?K) (?K) (?F) (?F) (?K) (?K) (?K) (?K) (?J) (?J) (?K) (?K) (?F) (?F) (?J) (?J) (?K) (?J) (?K) (?F) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?J) (?J) (?K) (?K) (?F) (?K) (?K) (?J) (?F) (?F) (?J) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?K) (?F) (?K) (?J) (?F) (?K) (?K) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?K) (?K) (?F) (?K) (?K) (?F) (?J) (?J) (?J) (?F) (?F) (?K) (?J) (?K) (?F) (?K) (?K) (?K) (?K) (?J) (?F) (?K) (?K) (?J) (?K) (?K) (?F) (?J) (?J) (?F) (?K) (?K) (?F) (?J) (?J) (?K) (?K) (?J) (?J) (?K) (?K) (?K) (?K) (?F) (?J) (A1) (E) (E) (B1) (A1) (E) (E) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (E) (E) (B1) (E) (E) (E) (E) (B1) (A1) (E) (E) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -4.21238 -4.21018 -4.21018 -4.20827 -4.20820 Alpha occ. eigenvalues -- -4.20820 -4.20812 -4.20760 -4.20760 -4.20753 Alpha occ. eigenvalues -- -4.20753 -4.20734 -4.20726 -4.20726 -4.20718 Alpha occ. eigenvalues -- -4.20592 -4.20592 -4.20592 -4.20592 -4.20260 Alpha occ. eigenvalues -- -4.20260 -4.20243 -4.19708 -4.19708 -4.19700 Alpha occ. eigenvalues -- -4.19700 -4.18876 -4.18876 -4.18876 -4.18876 Alpha occ. eigenvalues -- -2.71241 -2.71223 -2.71159 -2.71036 -2.71021 Alpha occ. eigenvalues -- -2.70967 -2.70957 -2.70950 -2.70942 -2.70886 Alpha occ. eigenvalues -- -2.70878 -2.70855 -2.70853 -2.70824 -2.70819 Alpha occ. eigenvalues -- -2.70793 -2.70783 -2.70778 -2.70778 -2.70768 Alpha occ. eigenvalues -- -2.70765 -2.70760 -2.70759 -2.70756 -2.70752 Alpha occ. eigenvalues -- -2.70734 -2.70724 -2.70722 -2.70722 -2.70706 Alpha occ. eigenvalues -- -2.70696 -2.70665 -2.70662 -2.70662 -2.70660 Alpha occ. eigenvalues -- -2.70649 -2.70647 -2.70630 -2.70627 -2.70624 Alpha occ. eigenvalues -- -2.70620 -2.70614 -2.70601 -2.70580 -2.70578 Alpha occ. eigenvalues -- -2.70575 -2.70560 -2.70560 -2.70556 -2.70536 Alpha occ. eigenvalues -- -2.70524 -2.70512 -2.70511 -2.70420 -2.70416 Alpha occ. eigenvalues -- -2.70411 -2.70406 -2.70229 -2.70228 -2.70182 Alpha occ. eigenvalues -- -2.70179 -2.70139 -2.70132 -2.70128 -2.70112 Alpha occ. eigenvalues -- -2.70053 -2.69775 -2.69775 -2.69764 -2.69764 Alpha occ. eigenvalues -- -2.69658 -2.69658 -2.69637 -2.69637 -2.69632 Alpha occ. eigenvalues -- -2.69632 -2.69514 -2.69514 -2.68777 -2.68777 Alpha occ. eigenvalues -- -2.68777 -2.68777 -2.68748 -2.68748 -2.68748 Alpha occ. eigenvalues -- -2.68748 -2.68680 -2.68680 -2.68680 -2.68680 Alpha occ. eigenvalues -- -0.56184 -0.56079 -0.55985 -0.55854 -0.55752 Alpha occ. eigenvalues -- -0.55463 -0.55313 -0.55227 -0.55139 -0.55045 Alpha occ. eigenvalues -- -0.54926 -0.54895 -0.54758 -0.54720 -0.54716 Alpha occ. eigenvalues -- -0.54601 -0.54579 -0.54481 -0.54460 -0.54372 Alpha occ. eigenvalues -- -0.54261 -0.54105 -0.54018 -0.53969 -0.53875 Alpha occ. eigenvalues -- -0.53821 -0.53809 -0.53751 -0.53726 -0.53726 Alpha occ. eigenvalues -- -0.53685 -0.53617 -0.53587 -0.53545 -0.53498 Alpha occ. eigenvalues -- -0.53453 -0.53404 -0.53376 -0.53290 -0.53230 Alpha occ. eigenvalues -- -0.53201 -0.53146 -0.53031 -0.53004 -0.52996 Alpha occ. eigenvalues -- -0.52891 -0.52840 -0.52759 -0.52737 -0.52681 Alpha occ. eigenvalues -- -0.52658 -0.52649 -0.52486 -0.52454 -0.52451 Alpha occ. eigenvalues -- -0.52336 -0.52264 -0.52261 -0.52198 -0.52188 Alpha occ. eigenvalues -- -0.52036 -0.52027 -0.52005 -0.51956 -0.51955 Alpha occ. eigenvalues -- -0.51876 -0.51764 -0.51692 -0.51660 -0.51629 Alpha occ. eigenvalues -- -0.51537 -0.51527 -0.51484 -0.51466 -0.51437 Alpha occ. eigenvalues -- -0.51411 -0.51329 -0.51308 -0.51224 -0.51062 Alpha occ. eigenvalues -- -0.51053 -0.51005 -0.50948 -0.50892 -0.50869 Alpha occ. eigenvalues -- -0.50779 -0.50704 -0.50672 -0.50647 -0.50627 Alpha occ. eigenvalues -- -0.50614 -0.50517 -0.50475 -0.50380 -0.50349 Alpha occ. eigenvalues -- -0.50255 -0.50251 -0.50208 -0.50114 -0.50104 Alpha occ. eigenvalues -- -0.50038 -0.50038 -0.50005 -0.50001 -0.49861 Alpha occ. eigenvalues -- -0.49854 -0.49826 -0.49805 -0.49794 -0.49786 Alpha occ. eigenvalues -- -0.49727 -0.49719 -0.49699 -0.49685 -0.49678 Alpha occ. eigenvalues -- -0.49620 -0.49579 -0.49555 -0.49521 -0.49499 Alpha occ. eigenvalues -- -0.49428 -0.49414 -0.49400 -0.49325 -0.49290 Alpha occ. eigenvalues -- -0.49290 -0.49138 -0.49117 -0.49113 -0.49104 Alpha occ. eigenvalues -- -0.49103 -0.49042 -0.49005 -0.48950 -0.48874 Alpha occ. eigenvalues -- -0.48820 -0.48769 -0.48757 -0.48744 -0.48683 Alpha occ. eigenvalues -- -0.48619 -0.48602 -0.48309 -0.48217 -0.48152 Alpha occ. eigenvalues -- -0.48120 -0.48095 -0.48010 -0.47789 -0.47385 Alpha occ. eigenvalues -- -0.42110 -0.35316 -0.35282 -0.32533 -0.29688 Alpha occ. eigenvalues -- -0.26241 -0.25944 -0.23656 -0.23590 -0.20869 Alpha occ. eigenvalues -- -0.20559 -0.19724 -0.16925 -0.15561 -0.13555 Alpha virt. eigenvalues -- -0.03969 -0.01948 -0.01883 -0.01484 -0.00979 Alpha virt. eigenvalues -- -0.00688 -0.00536 0.00548 0.01048 0.01088 Alpha virt. eigenvalues -- 0.01183 0.01603 0.02987 0.03127 0.03311 Alpha virt. eigenvalues -- 0.03349 0.03649 0.03874 0.03957 0.04091 Alpha virt. eigenvalues -- 0.05175 0.05697 0.05750 0.05794 0.06095 Alpha virt. eigenvalues -- 0.06137 0.06228 0.06664 0.06852 0.06870 Alpha virt. eigenvalues -- 0.07053 0.07106 0.07107 0.07980 0.08199 Alpha virt. eigenvalues -- 0.08332 0.08499 0.08522 0.08737 0.09070 Alpha virt. eigenvalues -- 0.09154 0.09291 0.09432 0.09487 0.09892 Alpha virt. eigenvalues -- 0.09920 0.10174 0.10218 0.10583 0.10674 Alpha virt. eigenvalues -- 0.10761 0.10772 0.10870 0.11071 0.11110 Alpha virt. eigenvalues -- 0.11454 0.11505 0.11527 0.12179 0.12271 Alpha virt. eigenvalues -- 0.12371 0.12442 0.12567 0.12655 0.12673 Alpha virt. eigenvalues -- 0.12991 0.13030 0.13223 0.13408 0.13421 Alpha virt. eigenvalues -- 0.13671 0.13943 0.14276 0.14287 0.14407 Alpha virt. eigenvalues -- 0.14550 0.14844 0.14866 0.14915 0.15164 Alpha virt. eigenvalues -- 0.15555 0.16128 0.16185 0.16374 0.16390 Alpha virt. eigenvalues -- 0.16468 0.16634 0.16767 0.17358 0.17398 Alpha virt. eigenvalues -- 0.17659 0.17682 0.18179 0.18234 0.18638 Alpha virt. eigenvalues -- 0.18674 0.18719 0.18746 0.19470 0.19954 Alpha virt. eigenvalues -- 0.20069 0.20082 0.20225 0.20549 0.20635 Alpha virt. eigenvalues -- 0.21410 0.21604 0.21770 0.21857 0.22197 Alpha virt. eigenvalues -- 0.22513 0.22890 0.23241 0.23275 0.23371 Alpha virt. eigenvalues -- 0.23902 0.23967 0.24447 0.24711 0.24745 Alpha virt. eigenvalues -- 0.25145 0.25294 0.25386 0.25459 0.26328 Alpha virt. eigenvalues -- 0.26632 0.26746 0.26937 0.27275 0.27658 Alpha virt. eigenvalues -- 0.27843 0.28462 0.28828 0.29062 0.29233 Alpha virt. eigenvalues -- 0.29361 0.29524 0.29907 0.30008 0.30511 Alpha virt. eigenvalues -- 0.30626 0.30782 0.30822 0.30937 0.31229 Alpha virt. eigenvalues -- 0.31454 0.31455 0.32611 0.32719 0.32741 Alpha virt. eigenvalues -- 0.32937 0.33330 0.34660 0.35451 0.35781 Alpha virt. eigenvalues -- 0.35831 0.36437 0.36631 0.37045 0.37072 Alpha virt. eigenvalues -- 0.37363 0.37645 0.38483 0.39181 0.39609 Alpha virt. eigenvalues -- 0.41392 0.41688 0.41765 0.42596 0.42716 Alpha virt. eigenvalues -- 0.42890 0.42908 0.43268 0.43651 0.44077 Alpha virt. eigenvalues -- 0.44095 0.44506 0.44771 0.44855 0.44869 Alpha virt. eigenvalues -- 0.47406 0.47485 0.47997 0.48801 0.49658 Alpha virt. eigenvalues -- 0.49779 0.53192 0.54249 0.54294 0.54864 Alpha virt. eigenvalues -- 0.55845 0.56034 0.56422 0.56928 0.58074 Alpha virt. eigenvalues -- 0.62487 0.67986 0.68121 0.68219 0.69081 Alpha virt. eigenvalues -- 0.69190 0.69959 0.71394 0.72068 0.72273 Alpha virt. eigenvalues -- 0.72579 0.72909 0.74734 0.74893 0.74923 Alpha virt. eigenvalues -- 0.75137 0.75220 0.76948 0.77040 0.77485 Alpha virt. eigenvalues -- 0.77520 0.77588 0.78579 0.78603 0.78770 Alpha virt. eigenvalues -- 0.79062 0.79350 0.80030 0.80173 0.82206 Alpha virt. eigenvalues -- 0.82894 0.82923 0.83488 0.83758 0.83819 Alpha virt. eigenvalues -- 0.84862 0.85115 0.85161 0.85436 0.85446 Alpha virt. eigenvalues -- 0.85485 0.86488 0.86615 0.86754 0.87039 Alpha virt. eigenvalues -- 0.87467 0.88797 0.88809 0.88832 0.88894 Alpha virt. eigenvalues -- 0.89342 0.89493 0.90616 0.90637 0.90884 Alpha virt. eigenvalues -- 0.91204 0.91937 0.92262 0.92545 0.92951 Alpha virt. eigenvalues -- 0.93422 0.94407 0.94718 0.94831 0.94867 Alpha virt. eigenvalues -- 0.96102 0.96263 0.96438 0.97513 0.97697 Alpha virt. eigenvalues -- 0.97697 0.97814 0.98120 0.98883 1.00014 Alpha virt. eigenvalues -- 1.00275 1.00405 1.00854 1.01426 1.01593 Alpha virt. eigenvalues -- 1.02008 1.02199 1.03039 1.03749 1.05786 Alpha virt. eigenvalues -- 1.06000 1.06071 1.06686 1.07151 1.07645 Alpha virt. eigenvalues -- 1.07649 1.09381 1.09421 1.09469 1.10322 Alpha virt. eigenvalues -- 1.10985 1.11201 1.11203 1.12183 1.12197 Alpha virt. eigenvalues -- 1.12417 1.15094 1.15133 1.15535 1.16630 Alpha virt. eigenvalues -- 1.16786 1.17054 1.17451 1.19114 1.19337 Alpha virt. eigenvalues -- 1.19703 1.20258 1.21698 1.22709 1.22907 Alpha virt. eigenvalues -- 1.25941 1.26027 1.26073 1.26217 1.27849 Alpha virt. eigenvalues -- 1.27882 1.27886 1.28315 1.28515 1.29928 Alpha virt. eigenvalues -- 1.32239 1.32766 1.32815 1.34470 1.35781 Alpha virt. eigenvalues -- 1.35904 1.36523 1.37502 1.37835 1.37903 Alpha virt. eigenvalues -- 1.37991 1.38005 1.39693 1.40481 1.41137 Alpha virt. eigenvalues -- 1.42698 1.42879 1.43287 1.43424 1.43506 Alpha virt. eigenvalues -- 1.43748 1.48884 1.48910 1.49717 1.57299 Alpha virt. eigenvalues -- 1.94724 1.98748 1.98869 2.07733 2.22153 Alpha virt. eigenvalues -- 2.38191 2.47397 2.48378 2.56323 2.94214 Alpha virt. eigenvalues -- 3.43817 3.44774 3.54088 3.65418 4.17597 Alpha virt. eigenvalues -- 4.32054 4.72538 4.72692 5.42391 5.43087 Alpha virt. eigenvalues -- 5.58633 6.80969 6.81214 6.96820 7.91059 Alpha virt. eigenvalues -- 10.99734 16.32091 23.30692 23.31015 30.09839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.908977 0.241736 0.241736 0.241736 0.241736 -0.044714 2 Ag 0.241736 19.686662 0.267743 0.302328 0.132687 0.116421 3 Ag 0.241736 0.267743 19.686662 0.132687 0.302328 -0.080276 4 Ag 0.241736 0.302328 0.132687 19.686662 0.267743 -0.065305 5 Ag 0.241736 0.132687 0.302328 0.267743 19.686662 0.023646 6 Ag -0.044714 0.116421 -0.080276 -0.065305 0.023646 18.968464 7 Ag 0.042093 0.376212 0.376212 -0.050738 -0.050738 0.099978 8 Ag -0.044714 -0.080276 0.116421 0.023646 -0.065305 -0.059235 9 Ag 0.045936 0.338447 -0.093274 0.338447 -0.093274 0.129336 10 Ag -0.553835 -1.362248 -1.362248 -1.362248 -1.362248 -0.329494 11 Ag 0.045936 -0.093274 0.338447 -0.093274 0.338447 -0.039058 12 Ag -0.044714 -0.065305 0.023646 0.116421 -0.080276 -0.041264 13 Ag 0.042093 -0.050738 -0.050738 0.376212 0.376212 -0.024006 14 Ag -0.044714 0.023646 -0.065305 -0.080276 0.116421 0.013003 15 Ag -0.000615 -0.028095 0.000100 0.000879 0.001145 0.040756 16 Ag 0.000908 -0.034270 -0.004998 -0.025942 0.000456 0.124780 17 Ag 0.000908 -0.025942 0.000456 -0.034270 -0.004998 -0.041956 18 Ag -0.000615 0.000879 0.001145 -0.028095 0.000100 -0.000961 19 Ag 0.000928 -0.032973 -0.032693 -0.000091 0.003408 0.137249 20 Ag -0.021097 0.112811 -0.087755 -0.052724 -0.138791 0.035031 21 Ag -0.021097 -0.052724 -0.138791 0.112811 -0.087755 -0.009711 22 Ag 0.000928 -0.000091 0.003408 -0.032973 -0.032693 -0.006174 23 Ag 0.000928 -0.032693 -0.032973 0.003408 -0.000091 -0.061300 24 Ag -0.021097 -0.087755 0.112811 -0.138791 -0.052724 -0.048671 25 Ag -0.021097 -0.138791 -0.052724 -0.087755 0.112811 0.040061 26 Ag 0.000928 0.003408 -0.000091 -0.032693 -0.032973 0.000520 27 Ag -0.000615 0.000100 -0.028095 0.001145 0.000879 -0.001527 28 Ag 0.000908 -0.004998 -0.034270 0.000456 -0.025942 -0.009020 29 Ag 0.000908 0.000456 -0.025942 -0.004998 -0.034270 -0.001084 30 Ag -0.000615 0.001145 0.000879 0.000100 -0.028095 0.000347 7 8 9 10 11 12 1 Ag 0.042093 -0.044714 0.045936 -0.553835 0.045936 -0.044714 2 Ag 0.376212 -0.080276 0.338447 -1.362248 -0.093274 -0.065305 3 Ag 0.376212 0.116421 -0.093274 -1.362248 0.338447 0.023646 4 Ag -0.050738 0.023646 0.338447 -1.362248 -0.093274 0.116421 5 Ag -0.050738 -0.065305 -0.093274 -1.362248 0.338447 -0.080276 6 Ag 0.099978 -0.059235 0.129336 -0.329494 -0.039058 -0.041264 7 Ag 19.693665 0.099978 0.052226 -1.324264 0.052226 -0.024006 8 Ag 0.099978 18.968464 -0.039058 -0.329494 0.129336 0.013003 9 Ag 0.052226 -0.039058 19.811947 -1.440256 -0.169906 0.129336 10 Ag -1.324264 -0.329494 -1.440256 30.111316 -1.440256 -0.329494 11 Ag 0.052226 0.129336 -0.169906 -1.440256 19.811947 -0.039058 12 Ag -0.024006 0.013003 0.129336 -0.329494 -0.039058 18.968464 13 Ag -0.095255 -0.024006 0.052226 -1.324264 0.052226 0.099978 14 Ag -0.024006 -0.041264 -0.039058 -0.329494 0.129336 -0.059235 15 Ag 0.036161 -0.001527 0.042790 0.008205 -0.001663 -0.000961 16 Ag 0.006596 -0.009020 0.144965 -0.024518 -0.012941 -0.041956 17 Ag 0.008766 -0.001084 0.144965 -0.024518 -0.012941 0.124780 18 Ag -0.001281 0.000347 0.042790 0.008205 -0.001663 0.040756 19 Ag 0.097868 -0.061300 0.018858 0.012974 0.008755 -0.006174 20 Ag 0.167353 -0.048671 0.256618 -1.069908 -0.214197 -0.009711 21 Ag -0.129719 0.040061 0.256618 -1.069908 -0.214197 0.035031 22 Ag -0.004737 0.000520 0.018858 0.012974 0.008755 0.137249 23 Ag 0.097868 0.137249 0.008755 0.012974 0.018858 0.000520 24 Ag 0.167353 0.035031 -0.214197 -1.069908 0.256618 0.040061 25 Ag -0.129719 -0.009711 -0.214197 -1.069908 0.256618 -0.048671 26 Ag -0.004737 -0.006174 0.008755 0.012974 0.018858 -0.061300 27 Ag 0.036161 0.040756 -0.001663 0.008205 0.042790 0.000347 28 Ag 0.006596 0.124780 -0.012941 -0.024518 0.144965 -0.001084 29 Ag 0.008766 -0.041956 -0.012941 -0.024518 0.144965 -0.009020 30 Ag -0.001281 -0.000961 -0.001663 0.008205 0.042790 -0.001527 13 14 15 16 17 18 1 Ag 0.042093 -0.044714 -0.000615 0.000908 0.000908 -0.000615 2 Ag -0.050738 0.023646 -0.028095 -0.034270 -0.025942 0.000879 3 Ag -0.050738 -0.065305 0.000100 -0.004998 0.000456 0.001145 4 Ag 0.376212 -0.080276 0.000879 -0.025942 -0.034270 -0.028095 5 Ag 0.376212 0.116421 0.001145 0.000456 -0.004998 0.000100 6 Ag -0.024006 0.013003 0.040756 0.124780 -0.041956 -0.000961 7 Ag -0.095255 -0.024006 0.036161 0.006596 0.008766 -0.001281 8 Ag -0.024006 -0.041264 -0.001527 -0.009020 -0.001084 0.000347 9 Ag 0.052226 -0.039058 0.042790 0.144965 0.144965 0.042790 10 Ag -1.324264 -0.329494 0.008205 -0.024518 -0.024518 0.008205 11 Ag 0.052226 0.129336 -0.001663 -0.012941 -0.012941 -0.001663 12 Ag 0.099978 -0.059235 -0.000961 -0.041956 0.124780 0.040756 13 Ag 19.693665 0.099978 -0.001281 0.008766 0.006596 0.036161 14 Ag 0.099978 18.968464 0.000347 -0.001084 -0.009020 -0.001527 15 Ag -0.001281 0.000347 18.555541 0.201798 0.010990 0.000565 16 Ag 0.008766 -0.001084 0.201798 18.965957 0.119665 0.010990 17 Ag 0.006596 -0.009020 0.010990 0.119665 18.965957 0.201798 18 Ag 0.036161 -0.001527 0.000565 0.010990 0.201798 18.555541 19 Ag -0.004737 0.000520 0.215936 0.173737 0.028704 0.000168 20 Ag -0.129719 0.040061 -0.082571 -0.199772 0.015803 -0.023951 21 Ag 0.167353 -0.048671 -0.023951 0.015803 -0.199772 -0.082571 22 Ag 0.097868 -0.061300 0.000168 0.028704 0.173737 0.215936 23 Ag -0.004737 -0.006174 0.010330 0.022315 0.011135 0.000415 24 Ag -0.129719 -0.009711 -0.029947 -0.157319 0.010754 0.002408 25 Ag 0.167353 0.035031 0.002408 0.010754 -0.157319 -0.029947 26 Ag 0.097868 0.137249 0.000415 0.011135 0.022315 0.010330 27 Ag -0.001281 -0.000961 0.000485 -0.000003 0.000301 0.000038 28 Ag 0.008766 -0.041956 -0.000003 -0.003502 -0.001895 0.000301 29 Ag 0.006596 0.124780 0.000301 -0.001895 -0.003502 -0.000003 30 Ag 0.036161 0.040756 0.000038 0.000301 -0.000003 0.000485 19 20 21 22 23 24 1 Ag 0.000928 -0.021097 -0.021097 0.000928 0.000928 -0.021097 2 Ag -0.032973 0.112811 -0.052724 -0.000091 -0.032693 -0.087755 3 Ag -0.032693 -0.087755 -0.138791 0.003408 -0.032973 0.112811 4 Ag -0.000091 -0.052724 0.112811 -0.032973 0.003408 -0.138791 5 Ag 0.003408 -0.138791 -0.087755 -0.032693 -0.000091 -0.052724 6 Ag 0.137249 0.035031 -0.009711 -0.006174 -0.061300 -0.048671 7 Ag 0.097868 0.167353 -0.129719 -0.004737 0.097868 0.167353 8 Ag -0.061300 -0.048671 0.040061 0.000520 0.137249 0.035031 9 Ag 0.018858 0.256618 0.256618 0.018858 0.008755 -0.214197 10 Ag 0.012974 -1.069908 -1.069908 0.012974 0.012974 -1.069908 11 Ag 0.008755 -0.214197 -0.214197 0.008755 0.018858 0.256618 12 Ag -0.006174 -0.009711 0.035031 0.137249 0.000520 0.040061 13 Ag -0.004737 -0.129719 0.167353 0.097868 -0.004737 -0.129719 14 Ag 0.000520 0.040061 -0.048671 -0.061300 -0.006174 -0.009711 15 Ag 0.215936 -0.082571 -0.023951 0.000168 0.010330 -0.029947 16 Ag 0.173737 -0.199772 0.015803 0.028704 0.022315 -0.157319 17 Ag 0.028704 0.015803 -0.199772 0.173737 0.011135 0.010754 18 Ag 0.000168 -0.023951 -0.082571 0.215936 0.000415 0.002408 19 Ag 19.033546 -0.203869 -0.129407 -0.001580 0.102531 -0.051043 20 Ag -0.203869 21.742992 -0.502892 -0.129407 -0.051043 -1.024329 21 Ag -0.129407 -0.502892 21.742992 -0.203869 0.025426 0.619337 22 Ag -0.001580 -0.129407 -0.203869 19.033546 -0.000931 0.025426 23 Ag 0.102531 -0.051043 0.025426 -0.000931 19.033546 -0.203869 24 Ag -0.051043 -1.024329 0.619337 0.025426 -0.203869 21.742992 25 Ag 0.025426 0.619337 -1.024329 -0.051043 -0.129407 -0.502892 26 Ag -0.000931 0.025426 -0.051043 0.102531 -0.001580 -0.129407 27 Ag 0.010330 -0.029947 0.002408 0.000415 0.215936 -0.082571 28 Ag 0.022315 -0.157319 0.010754 0.011135 0.173737 -0.199772 29 Ag 0.011135 0.010754 -0.157319 0.022315 0.028704 0.015803 30 Ag 0.000415 0.002408 -0.029947 0.010330 0.000168 -0.023951 25 26 27 28 29 30 1 Ag -0.021097 0.000928 -0.000615 0.000908 0.000908 -0.000615 2 Ag -0.138791 0.003408 0.000100 -0.004998 0.000456 0.001145 3 Ag -0.052724 -0.000091 -0.028095 -0.034270 -0.025942 0.000879 4 Ag -0.087755 -0.032693 0.001145 0.000456 -0.004998 0.000100 5 Ag 0.112811 -0.032973 0.000879 -0.025942 -0.034270 -0.028095 6 Ag 0.040061 0.000520 -0.001527 -0.009020 -0.001084 0.000347 7 Ag -0.129719 -0.004737 0.036161 0.006596 0.008766 -0.001281 8 Ag -0.009711 -0.006174 0.040756 0.124780 -0.041956 -0.000961 9 Ag -0.214197 0.008755 -0.001663 -0.012941 -0.012941 -0.001663 10 Ag -1.069908 0.012974 0.008205 -0.024518 -0.024518 0.008205 11 Ag 0.256618 0.018858 0.042790 0.144965 0.144965 0.042790 12 Ag -0.048671 -0.061300 0.000347 -0.001084 -0.009020 -0.001527 13 Ag 0.167353 0.097868 -0.001281 0.008766 0.006596 0.036161 14 Ag 0.035031 0.137249 -0.000961 -0.041956 0.124780 0.040756 15 Ag 0.002408 0.000415 0.000485 -0.000003 0.000301 0.000038 16 Ag 0.010754 0.011135 -0.000003 -0.003502 -0.001895 0.000301 17 Ag -0.157319 0.022315 0.000301 -0.001895 -0.003502 -0.000003 18 Ag -0.029947 0.010330 0.000038 0.000301 -0.000003 0.000485 19 Ag 0.025426 -0.000931 0.010330 0.022315 0.011135 0.000415 20 Ag 0.619337 0.025426 -0.029947 -0.157319 0.010754 0.002408 21 Ag -1.024329 -0.051043 0.002408 0.010754 -0.157319 -0.029947 22 Ag -0.051043 0.102531 0.000415 0.011135 0.022315 0.010330 23 Ag -0.129407 -0.001580 0.215936 0.173737 0.028704 0.000168 24 Ag -0.502892 -0.129407 -0.082571 -0.199772 0.015803 -0.023951 25 Ag 21.742992 -0.203869 -0.023951 0.015803 -0.199772 -0.082571 26 Ag -0.203869 19.033546 0.000168 0.028704 0.173737 0.215936 27 Ag -0.023951 0.000168 18.555541 0.201798 0.010990 0.000565 28 Ag 0.015803 0.028704 0.201798 18.965957 0.119665 0.010990 29 Ag -0.199772 0.173737 0.010990 0.119665 18.965957 0.201798 30 Ag -0.082571 0.215936 0.000565 0.010990 0.201798 18.555541 Mulliken atomic charges: 1 1 Ag -0.239785 2 Ag -0.514506 3 Ag -0.514506 4 Ag -0.514506 5 Ag -0.514506 6 Ag 0.134164 7 Ag -0.585592 8 Ag 0.134164 9 Ag -0.509445 10 Ag 6.031516 11 Ag -0.509445 12 Ag 0.134164 13 Ag -0.585592 14 Ag 0.134164 15 Ag 0.041257 16 Ag -0.330409 17 Ag -0.330409 18 Ag 0.041257 19 Ag -0.380003 20 Ag 0.149083 21 Ag 0.149083 22 Ag -0.380003 23 Ag -0.380003 24 Ag 0.149083 25 Ag 0.149083 26 Ag -0.380003 27 Ag 0.041257 28 Ag -0.330409 29 Ag -0.330409 30 Ag 0.041257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.239785 2 Ag -0.514506 3 Ag -0.514506 4 Ag -0.514506 5 Ag -0.514506 6 Ag 0.134164 7 Ag -0.585592 8 Ag 0.134164 9 Ag -0.509445 10 Ag 6.031516 11 Ag -0.509445 12 Ag 0.134164 13 Ag -0.585592 14 Ag 0.134164 15 Ag 0.041257 16 Ag -0.330409 17 Ag -0.330409 18 Ag 0.041257 19 Ag -0.380003 20 Ag 0.149083 21 Ag 0.149083 22 Ag -0.380003 23 Ag -0.380003 24 Ag 0.149083 25 Ag 0.149083 26 Ag -0.380003 27 Ag 0.041257 28 Ag -0.330409 29 Ag -0.330409 30 Ag 0.041257 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 43167.7476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0135 Tot= 1.0135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -628.2919 YY= -563.2682 ZZ= -581.7392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1922 YY= 27.8316 ZZ= 9.3606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 61.2234 XYY= 0.0000 XXY= 0.0000 XXZ= -64.9868 XZZ= 0.0000 YZZ= 0.0000 YYZ= -65.1488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-33500.6748 YYYY=-30591.2513 ZZZZ=-12348.9263 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY=-10444.3117 XXZZ= -7526.1482 YYZZ= -7238.2712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.585498798138D+04 E-N=-4.113861915568D+04 KE= 1.635003504759D+03 Symmetry A1 KE= 4.412492714855D+02 Symmetry A2 KE= 3.813879689368D+02 Symmetry B1 KE= 4.067835972252D+02 Symmetry B2 KE= 4.055826671115D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 31 11:59:46 2008, MaxMem= 1009254400 cpu: 55.6 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A100\FOpt\RHF\LANL2DZ\Ag30\VASILIY.ZNAMENSKIY\31-Jul-2008\1\\ #p HF/lanl2dz opt(Z-Matrix,MaxCycles=999) Geom=AllCheck Guess=TCheck\\ Ag12\\0,1\Ag,0,0.,0.,0.\Ag,0,-a,-a,x\Ag,0,-a,a,x\Ag,0,a,-a,x\Ag,0,a,a, x\Ag,0,-b,-b,y\Ag,0,-b,0.,y\Ag,0,-b,b,y\Ag,0,0.,-b,y\Ag,0,0.,0.,y\Ag,0 ,0.,b,y\Ag,0,b,-b,y\Ag,0,b,0.,y\Ag,0,b,b,y\Ag,0,-d,-d,c\Ag,0,-a,-d,c\A g,0,a,-d,c\Ag,0,d,-d,c\Ag,0,-d,-a,c\Ag,0,-a,-a,c\Ag,0,a,-a,c\Ag,0,d,-a ,c\Ag,0,-d,a,c\Ag,0,-a,a,c\Ag,0,a,a,c\Ag,0,d,a,c\Ag,0,-d,d,c\Ag,0,-a,d ,c\Ag,0,a,d,c\Ag,0,d,d,c\\a=1.53343474\x=2.21722731\b=3.12141309\y=4.4 2250597\d=4.63946158\c=6.59388248\\Version=AM64L-G03RevD.02\HF=-4347.2 837764\RMSD=8.824e-09\RMSF=2.470e-03\Thermal=0.\Dipole=0.,0.,0.3987255 \PG=C04V [C4(Ag1Ag1),2SGV(Ag2),2SGD(Ag8),X(Ag8)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 2 days 7 hours 11 minutes 7.5 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 03 at Thu Jul 31 11:59:59 2008.