Entering Gaussian System, Link 0=g03 Input=pyridine4Au.gjf Output=pyridine4Au.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-31994.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 31995. 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.01, 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: IA32L-G03RevD.01 13-Oct-2005 21-Jan-2008 ****************************************** %chk=pyridine4Au.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ------------------------------------------------------- # B3LYP/LANL2DZ OPT geom=connectivity nosymm Freq=Raman ------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 Au 6 B11 1 A10 2 D9 0 Au 6 B12 1 A11 2 D10 0 Au 6 B13 1 A12 2 D11 0 Au 6 B14 1 A13 2 D12 0 Variables: B1 1.40405 B2 1.40803 B3 1.40709 B4 1.40455 B5 1.36105 B6 1.08653 B7 1.08531 B8 1.08542 B9 1.0853 B10 1.08636 B11 2.27777 B12 4.944 B13 4.39491 B14 5.26496 A1 118.84855 A2 118.93499 A3 119.06385 A4 122.19755 A5 120.51724 A6 116.63505 A7 119.80223 A8 121.41293 A9 121.53303 A10 123.87747 A11 123.2779 A12 158.22402 A13 171.53726 D1 0.00612 D2 -0.00058 D3 -0.00464 D4 -179.99462 D5 179.99205 D6 179.99192 D7 -179.99737 D8 179.99009 D9 179.95187 D10 179.93953 D11 -179.83449 D12 -1.67012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.404 estimate D2E/DX2 ! ! R2 R(1,6) 1.3611 estimate D2E/DX2 ! ! R3 R(1,8) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.408 estimate D2E/DX2 ! ! R5 R(2,9) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.4071 estimate D2E/DX2 ! ! R7 R(3,7) 1.0865 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,10) 1.0853 estimate D2E/DX2 ! ! R10 R(5,6) 1.363 estimate D2E/DX2 ! ! R11 R(5,11) 1.0864 estimate D2E/DX2 ! ! R12 R(6,12) 2.2778 estimate D2E/DX2 ! ! R13 R(6,13) 4.944 estimate D2E/DX2 ! ! R14 R(6,14) 4.3949 estimate D2E/DX2 ! ! R15 R(6,15) 5.265 estimate D2E/DX2 ! ! R16 R(12,13) 2.6665 estimate D2E/DX2 ! ! R17 R(12,14) 2.8237 estimate D2E/DX2 ! ! R18 R(13,14) 2.8526 estimate D2E/DX2 ! ! R19 R(14,15) 2.6557 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1976 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1674 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.635 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8486 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8022 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.3492 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.935 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5172 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5478 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.0638 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.4129 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.5232 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9248 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.533 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.5422 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0303 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.8775 estimate D2E/DX2 ! ! A18 A(1,6,13) 123.2779 estimate D2E/DX2 ! ! A19 A(1,6,14) 158.224 estimate D2E/DX2 ! ! A20 A(1,6,15) 171.5373 estimate D2E/DX2 ! ! A21 A(5,6,12) 117.0922 estimate D2E/DX2 ! ! A22 A(5,6,13) 117.6918 estimate D2E/DX2 ! ! A23 A(5,6,14) 82.7456 estimate D2E/DX2 ! ! A24 A(5,6,15) 52.5109 estimate D2E/DX2 ! ! A25 A(12,6,15) 64.5822 estimate D2E/DX2 ! ! A26 A(13,6,15) 65.1818 estimate D2E/DX2 ! ! A27 A(12,14,15) 120.3928 estimate D2E/DX2 ! ! A28 L(13,14,15,-2,-1) 183.5731 estimate D2E/DX2 ! ! A29 L(13,14,15,-3,-2) 179.7504 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0046 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9919 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0026 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0027 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9519 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 179.9395 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -179.8345 estimate D2E/DX2 ! ! D9 D(2,1,6,15) -1.6701 estimate D2E/DX2 ! ! D10 D(8,1,6,5) 179.9921 estimate D2E/DX2 ! ! D11 D(8,1,6,12) -0.0534 estimate D2E/DX2 ! ! D12 D(8,1,6,13) -0.0657 estimate D2E/DX2 ! ! D13 D(8,1,6,14) 0.1603 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 178.3246 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0061 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9946 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -179.9904 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 0.0089 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.0006 estimate D2E/DX2 ! ! D20 D(2,3,4,10) -179.9974 estimate D2E/DX2 ! ! D21 D(7,3,4,5) -179.9998 estimate D2E/DX2 ! ! D22 D(7,3,4,10) 0.0034 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.007 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.9901 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 179.9899 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -0.0131 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.0086 estimate D2E/DX2 ! ! D28 D(4,5,6,12) -179.949 estimate D2E/DX2 ! ! D29 D(4,5,6,13) -179.9369 estimate D2E/DX2 ! ! D30 D(4,5,6,14) 179.9457 estimate D2E/DX2 ! ! D31 D(4,5,6,15) 179.6994 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -179.9886 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0538 estimate D2E/DX2 ! ! D34 D(11,5,6,13) 0.0659 estimate D2E/DX2 ! ! D35 D(11,5,6,14) -0.0515 estimate D2E/DX2 ! ! D36 D(11,5,6,15) -0.2978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.404046 3 6 0 1.233293 0.000000 2.083416 4 6 0 2.423746 0.000131 1.333270 5 6 0 2.346501 0.000246 -0.069158 6 7 0 1.151746 0.000093 -0.725224 7 1 0 1.264933 -0.000088 3.169489 8 1 0 -0.928659 0.000014 -0.561694 9 1 0 -0.941866 0.000057 1.943506 10 1 0 3.396106 0.000094 1.815332 11 1 0 3.239802 0.000510 -0.687378 12 79 0 1.218521 -0.001490 -3.002014 13 79 0 1.244964 -0.004262 -5.668347 14 79 0 3.736658 0.005012 -4.279585 15 79 0 5.971208 0.023066 -2.844670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404046 0.000000 3 C 2.421081 1.408033 0.000000 4 C 2.766252 2.424779 1.407088 0.000000 5 C 2.347520 2.770631 2.423387 1.404554 0.000000 6 N 1.361054 2.420807 2.809824 2.419790 1.363035 7 H 3.412582 2.171830 1.086534 2.171301 3.414473 8 H 1.085315 2.174061 3.416233 3.850910 3.311988 9 H 2.159706 1.085417 2.179654 3.420487 3.855409 10 H 3.850840 3.420920 2.179364 1.085297 2.157075 11 H 3.311919 3.856212 3.421020 2.179212 1.086362 12 Au 3.239889 4.571450 5.085451 4.499695 3.142290 13 Au 5.803457 7.181135 7.751773 7.100154 5.706516 14 Au 5.681328 6.801933 6.837737 5.764365 4.433989 15 Au 6.614228 7.328537 6.836257 5.480894 4.565358 6 7 8 9 10 6 N 0.000000 7 H 3.896358 0.000000 8 H 2.086822 4.328230 0.000000 9 H 3.391951 2.524480 2.505235 0.000000 10 H 3.389924 2.525003 4.934962 4.339865 0.000000 11 H 2.088399 4.333074 4.170356 4.940435 2.507586 12 Au 2.277769 6.171678 3.250469 5.396799 5.286653 13 Au 4.944004 8.837860 5.550005 7.919757 7.786713 14 Au 4.394915 7.848449 5.965561 7.785594 6.104426 15 Au 5.264960 7.636732 7.267784 8.409385 5.324219 11 12 13 14 15 11 H 0.000000 12 Au 3.072966 0.000000 13 Au 5.365581 2.666466 0.000000 14 Au 3.626409 2.823693 2.852592 0.000000 15 Au 3.480661 4.755355 5.505569 2.655659 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.1970174 0.1451796 0.0835862 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 892.6998194338 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11471. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -790.223809868 A.U. after 26 cycles Convg = 0.5751D-08 -V/T = 2.8864 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42204 -10.28653 -10.28107 -10.26440 -10.25620 Alpha occ. eigenvalues -- -10.25352 -4.16528 -4.14907 -4.13816 -4.11176 Alpha occ. eigenvalues -- -2.30620 -2.29418 -2.29161 -2.28741 -2.28057 Alpha occ. eigenvalues -- -2.27677 -2.27520 -2.26869 -2.26471 -2.25072 Alpha occ. eigenvalues -- -2.24055 -2.23975 -1.00920 -0.85719 -0.81829 Alpha occ. eigenvalues -- -0.68670 -0.68017 -0.58225 -0.53608 -0.51866 Alpha occ. eigenvalues -- -0.48394 -0.47135 -0.45430 -0.41696 -0.39420 Alpha occ. eigenvalues -- -0.36281 -0.35082 -0.33792 -0.32785 -0.32358 Alpha occ. eigenvalues -- -0.31833 -0.31603 -0.31139 -0.30285 -0.29560 Alpha occ. eigenvalues -- -0.28843 -0.28660 -0.28548 -0.28446 -0.28003 Alpha occ. eigenvalues -- -0.27388 -0.26979 -0.26063 -0.25365 -0.25353 Alpha occ. eigenvalues -- -0.24970 -0.24809 -0.23855 -0.21260 Alpha virt. eigenvalues -- -0.09978 -0.09059 -0.08750 -0.06498 -0.03048 Alpha virt. eigenvalues -- -0.01249 -0.00275 0.01234 0.02013 0.03359 Alpha virt. eigenvalues -- 0.03526 0.04737 0.05955 0.06164 0.06234 Alpha virt. eigenvalues -- 0.07611 0.08103 0.10202 0.10904 0.11493 Alpha virt. eigenvalues -- 0.11993 0.12427 0.13076 0.13580 0.14447 Alpha virt. eigenvalues -- 0.14924 0.15917 0.17368 0.18263 0.18949 Alpha virt. eigenvalues -- 0.20301 0.21160 0.22273 0.24171 0.24719 Alpha virt. eigenvalues -- 0.27407 0.27423 0.30860 0.31515 0.32112 Alpha virt. eigenvalues -- 0.33487 0.34180 0.34786 0.35670 0.37557 Alpha virt. eigenvalues -- 0.38071 0.38663 0.39000 0.39277 0.40141 Alpha virt. eigenvalues -- 0.41278 0.42160 0.43048 0.43957 0.43982 Alpha virt. eigenvalues -- 0.45192 0.46660 0.47577 0.47891 0.51111 Alpha virt. eigenvalues -- 0.53359 0.54040 0.54475 0.55924 0.57161 Alpha virt. eigenvalues -- 0.58074 0.61342 0.62913 0.63853 0.65074 Alpha virt. eigenvalues -- 0.65649 0.66873 0.70934 0.71671 0.73609 Alpha virt. eigenvalues -- 0.77105 0.82930 0.91547 0.94193 1.02217 Alpha virt. eigenvalues -- 1.06436 1.09107 1.11274 1.13092 1.17917 Alpha virt. eigenvalues -- 1.22825 1.37320 1.45008 1.66502 4.14595 Alpha virt. eigenvalues -- 5.96243 6.97861 8.77106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230709 0.465264 -0.069328 -0.015942 -0.182230 0.426398 2 C 0.465264 5.055795 0.518805 -0.055390 -0.017450 -0.041325 3 C -0.069328 0.518805 4.992811 0.516502 -0.063733 -0.032729 4 C -0.015942 -0.055390 0.516502 5.064192 0.455792 -0.041833 5 C -0.182230 -0.017450 -0.063733 0.455792 5.235561 0.397441 6 N 0.426398 -0.041325 -0.032729 -0.041833 0.397441 6.467225 7 H 0.004279 -0.025134 0.325734 -0.024501 0.004090 -0.000163 8 H 0.332095 -0.038148 0.004927 -0.000806 0.005019 -0.021019 9 H -0.021012 0.320583 -0.015756 0.004158 0.000510 0.003337 10 H 0.000632 0.004201 -0.018158 0.322835 -0.020439 0.003140 11 H 0.005078 -0.000801 0.004622 -0.035921 0.333041 -0.021790 12 Au -0.019690 -0.002286 -0.003621 -0.002556 -0.025361 0.126510 13 Au 0.000153 -0.000212 -0.000054 -0.000299 0.000276 -0.010344 14 Au 0.000389 -0.000197 0.000348 -0.001223 -0.005357 -0.003574 15 Au 0.000082 0.000062 0.000078 0.000963 -0.006113 0.000812 7 8 9 10 11 12 1 C 0.004279 0.332095 -0.021012 0.000632 0.005078 -0.019690 2 C -0.025134 -0.038148 0.320583 0.004201 -0.000801 -0.002286 3 C 0.325734 0.004927 -0.015756 -0.018158 0.004622 -0.003621 4 C -0.024501 -0.000806 0.004158 0.322835 -0.035921 -0.002556 5 C 0.004090 0.005019 0.000510 -0.020439 0.333041 -0.025361 6 N -0.000163 -0.021019 0.003337 0.003140 -0.021790 0.126510 7 H 0.469080 -0.000065 -0.001661 -0.001698 -0.000056 0.000446 8 H -0.000065 0.455791 0.000799 0.000001 -0.000102 0.003054 9 H -0.001661 0.000799 0.463659 -0.000087 0.000001 0.000873 10 H -0.001698 0.000001 -0.000087 0.458135 0.000501 0.000581 11 H -0.000056 -0.000102 0.000001 0.000501 0.412555 -0.000053 12 Au 0.000446 0.003054 0.000873 0.000581 -0.000053 18.585897 13 Au 0.000003 -0.000378 0.000010 0.000027 0.000191 0.241753 14 Au -0.000059 0.000421 0.000031 -0.000176 0.003196 0.048069 15 Au -0.000008 -0.000010 -0.000008 0.000609 0.006305 -0.002479 13 14 15 1 C 0.000153 0.000389 0.000082 2 C -0.000212 -0.000197 0.000062 3 C -0.000054 0.000348 0.000078 4 C -0.000299 -0.001223 0.000963 5 C 0.000276 -0.005357 -0.006113 6 N -0.010344 -0.003574 0.000812 7 H 0.000003 -0.000059 -0.000008 8 H -0.000378 0.000421 -0.000010 9 H 0.000010 0.000031 -0.000008 10 H 0.000027 -0.000176 0.000609 11 H 0.000191 0.003196 0.006305 12 Au 0.241753 0.048069 -0.002479 13 Au 18.947541 -0.014085 -0.033240 14 Au -0.014085 18.640550 0.211868 15 Au -0.033240 0.211868 19.104032 Mulliken atomic charges: 1 1 C -0.156875 2 C -0.183766 3 C -0.160450 4 C -0.185970 5 C -0.111048 6 N -0.252085 7 H 0.249713 8 H 0.258422 9 H 0.244563 10 H 0.249895 11 H 0.293234 12 Au 0.048862 13 Au -0.131342 14 Au 0.119798 15 Au -0.282951 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101547 2 C 0.060797 3 C 0.089263 4 C 0.063925 5 C 0.182186 6 N -0.252085 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.048862 13 Au -0.131342 14 Au 0.119798 15 Au -0.282951 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9120.3793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1580 Y= -0.0183 Z= 7.3701 Tot= 8.9958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.5898 YY= -134.1863 ZZ= -135.3778 XY= -0.0824 XZ= 27.2394 YZ= 0.0734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8718 YY= 6.5317 ZZ= 5.3402 XY= -0.0824 XZ= 27.2394 YZ= 0.0734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1126.3712 YYY= -1.6691 ZZZ= 1062.1121 XYY= -342.2108 XXY= -0.8608 XXZ= 479.5425 XZZ= -403.6383 YZZ= -0.8542 YYZ= 354.4464 XYZ= 0.3349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8905.3212 YYYY= -168.5104 ZZZZ= -9572.7773 XXXY= -11.6466 XXXZ= 3677.6046 YYYX= -11.0361 YYYZ= 4.3891 ZZZX= 3293.0017 ZZZY= 5.7433 XXYY= -1447.3115 XXZZ= -3448.2147 YYZZ= -1742.4670 XXYZ= 2.9579 YYXZ= 1033.8356 ZZXY= -4.9128 N-N= 8.926998194338D+02 E-N=-3.485800733017D+03 KE= 4.189152944752D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11471. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003957023 0.000007778 -0.001787957 2 6 0.001417446 0.000006991 -0.000951857 3 6 -0.000034956 -0.000000728 0.000235055 4 6 -0.001201283 -0.000002094 -0.000946874 5 6 0.003970692 -0.000003224 -0.001652727 6 7 0.000201407 -0.000018525 -0.011633995 7 1 0.000006525 0.000000919 -0.000087869 8 1 0.000767237 -0.000005313 0.000165815 9 1 0.000054531 -0.000005060 -0.000506932 10 1 -0.000121668 0.000006772 -0.000459964 11 1 -0.000681593 0.000001837 0.000322319 12 79 -0.001743950 -0.000001500 0.012246475 13 79 0.005284109 0.000008005 0.007859434 14 79 0.002172042 0.000082131 0.001975422 15 79 -0.006133514 -0.000077990 -0.004776345 ------------------------------------------------------------------- Cartesian Forces: Max 0.012246475 RMS 0.003304913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009235809 RMS 0.001808455 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01287 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02195 Eigenvalues --- 0.02199 0.02206 0.03433 0.06745 0.07991 Eigenvalues --- 0.09832 0.12193 0.12747 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16507 0.22000 Eigenvalues --- 0.22000 0.23993 0.24994 0.35216 0.35236 Eigenvalues --- 0.35348 0.35360 0.35362 0.41026 0.41359 Eigenvalues --- 0.44508 0.44916 0.50300 0.519201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86526909D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02707926 RMS(Int)= 0.00012219 Iteration 2 RMS(Cart)= 0.00011833 RMS(Int)= 0.00005590 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 -0.00129 0.00000 -0.00285 -0.00285 2.65041 R2 2.57202 -0.00012 0.00000 -0.00014 -0.00013 2.57189 R3 2.05095 -0.00075 0.00000 -0.00209 -0.00209 2.04885 R4 2.66080 0.00009 0.00000 0.00008 0.00007 2.66087 R5 2.05114 -0.00030 0.00000 -0.00085 -0.00085 2.05029 R6 2.65901 0.00002 0.00000 -0.00007 -0.00007 2.65894 R7 2.05325 -0.00008 0.00000 -0.00024 -0.00024 2.05301 R8 2.65422 -0.00148 0.00000 -0.00327 -0.00327 2.65095 R9 2.05091 -0.00031 0.00000 -0.00086 -0.00086 2.05005 R10 2.57576 0.00040 0.00000 0.00086 0.00086 2.57662 R11 2.05293 -0.00074 0.00000 -0.00208 -0.00208 2.05085 R12 4.30436 -0.00924 0.00000 -0.14920 -0.14922 4.15514 R13 9.34281 -0.00719 0.00000 -0.18367 -0.18371 9.15910 R14 8.30519 -0.00167 0.00000 -0.07315 -0.07308 8.23211 R15 9.94933 0.00040 0.00000 -0.00536 -0.00551 9.94383 R16 5.03889 0.00204 0.00000 -0.03461 -0.03462 5.00427 R17 5.33601 0.00214 0.00000 0.02045 0.02052 5.35652 R18 5.39062 -0.00581 0.00000 -0.07576 -0.07572 5.31490 R19 5.01847 -0.00765 0.00000 -0.06534 -0.06521 4.95326 A1 2.13275 -0.00168 0.00000 -0.00702 -0.00702 2.12573 A2 2.11477 0.00109 0.00000 0.00503 0.00503 2.11980 A3 2.03567 0.00059 0.00000 0.00199 0.00198 2.03765 A4 2.07430 0.00056 0.00000 0.00250 0.00250 2.07680 A5 2.09094 -0.00069 0.00000 -0.00373 -0.00373 2.08722 A6 2.11794 0.00013 0.00000 0.00122 0.00123 2.11917 A7 2.07581 0.00010 0.00000 0.00022 0.00021 2.07602 A8 2.10342 -0.00002 0.00000 0.00006 0.00006 2.10348 A9 2.10396 -0.00008 0.00000 -0.00028 -0.00028 2.10368 A10 2.07806 0.00037 0.00000 0.00166 0.00166 2.07972 A11 2.11906 0.00020 0.00000 0.00149 0.00149 2.12054 A12 2.08607 -0.00056 0.00000 -0.00315 -0.00315 2.08292 A13 2.12799 -0.00149 0.00000 -0.00614 -0.00614 2.12185 A14 2.12115 0.00088 0.00000 0.00388 0.00388 2.12504 A15 2.03405 0.00061 0.00000 0.00226 0.00226 2.03630 A16 2.07747 0.00214 0.00000 0.00878 0.00878 2.08625 A17 2.16207 -0.00071 0.00000 -0.00450 -0.00443 2.15764 A18 2.15161 -0.00065 0.00000 -0.00309 -0.00304 2.14857 A19 2.76153 -0.00092 0.00000 -0.00074 -0.00075 2.76078 A20 2.99389 0.00188 0.00000 0.00877 0.00889 3.00278 A21 2.04364 -0.00143 0.00000 -0.00428 -0.00436 2.03929 A22 2.05411 -0.00149 0.00000 -0.00569 -0.00574 2.04837 A23 1.44418 -0.00122 0.00000 -0.00804 -0.00803 1.43615 A24 0.91649 -0.00026 0.00000 -0.00001 0.00011 0.91660 A25 1.12717 -0.00117 0.00000 -0.00427 -0.00447 1.12271 A26 1.13764 -0.00123 0.00000 -0.00568 -0.00585 1.13178 A27 2.10125 -0.00001 0.00000 0.00560 0.00590 2.10715 A28 3.20396 -0.00080 0.00000 -0.00395 -0.00407 3.19988 A29 3.13724 0.00010 0.00000 0.00036 0.00037 3.13760 D1 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00001 D2 3.14145 0.00000 0.00000 0.00013 0.00013 3.14158 D3 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D4 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00003 D5 -0.00005 0.00001 0.00000 -0.00005 -0.00005 -0.00010 D6 3.14075 -0.00001 0.00000 -0.00016 -0.00016 3.14059 D7 3.14054 0.00001 0.00000 0.00028 0.00028 3.14082 D8 -3.13870 0.00000 0.00000 0.00022 0.00022 -3.13848 D9 -0.02915 -0.00001 0.00000 -0.00011 -0.00011 -0.02926 D10 3.14145 0.00001 0.00000 0.00000 0.00000 3.14146 D11 -0.00093 -0.00001 0.00000 -0.00011 -0.00011 -0.00104 D12 -0.00115 0.00001 0.00000 0.00033 0.00033 -0.00081 D13 0.00280 0.00000 0.00000 0.00028 0.00027 0.00307 D14 3.11235 -0.00001 0.00000 -0.00006 -0.00006 3.11229 D15 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00007 D16 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D17 -3.14142 -0.00001 0.00000 -0.00007 -0.00007 -3.14150 D18 0.00015 0.00000 0.00000 -0.00009 -0.00010 0.00006 D19 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D20 -3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14152 D21 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D22 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D23 -0.00012 0.00001 0.00000 0.00010 0.00010 -0.00002 D24 3.14142 0.00001 0.00000 0.00001 0.00001 3.14143 D25 3.14142 0.00001 0.00000 0.00016 0.00016 3.14158 D26 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00016 D27 0.00015 -0.00002 0.00000 -0.00005 -0.00005 0.00010 D28 -3.14070 0.00000 0.00000 0.00006 0.00006 -3.14064 D29 -3.14049 -0.00002 0.00000 -0.00036 -0.00036 -3.14085 D30 3.14064 -0.00001 0.00000 -0.00015 -0.00015 3.14049 D31 3.13635 0.00005 0.00000 0.00026 0.00027 3.13661 D32 -3.14139 -0.00001 0.00000 0.00004 0.00004 -3.14135 D33 0.00094 0.00001 0.00000 0.00015 0.00015 0.00109 D34 0.00115 -0.00001 0.00000 -0.00027 -0.00027 0.00088 D35 -0.00090 -0.00001 0.00000 -0.00006 -0.00006 -0.00096 D36 -0.00520 0.00005 0.00000 0.00035 0.00035 -0.00484 Item Value Threshold Converged? Maximum Force 0.009236 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.166846 0.001800 NO RMS Displacement 0.027110 0.001200 NO Predicted change in Energy=-2.074329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002413 -0.000194 -0.015145 2 6 0 0.000144 -0.000145 1.387389 3 6 0 1.233012 0.000103 2.067613 4 6 0 2.424099 0.000381 1.318549 5 6 0 2.350525 0.000323 -0.082345 6 7 0 1.153024 -0.000022 -0.734340 7 1 0 1.263980 0.000114 3.153579 8 1 0 -0.928318 -0.000336 -0.579241 9 1 0 -0.942357 -0.000274 1.924835 10 1 0 3.396340 0.000644 1.799828 11 1 0 3.242098 0.000681 -0.701126 12 79 0 1.219175 -0.001926 -2.932149 13 79 0 1.254850 -0.003322 -5.580056 14 79 0 3.730834 0.005329 -4.245995 15 79 0 5.961959 0.022028 -2.870408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402537 0.000000 3 C 2.421602 1.408072 0.000000 4 C 2.768881 2.424933 1.407049 0.000000 5 C 2.353898 2.772077 2.423046 1.402824 0.000000 6 N 1.360983 2.414719 2.803094 2.414536 1.363491 7 H 3.412413 2.171798 1.086408 2.170993 3.413471 8 H 1.084207 2.174782 3.417189 3.852312 3.316281 9 H 2.155694 1.084968 2.180049 3.420615 3.856403 10 H 3.853006 3.421148 2.179839 1.084842 2.153208 11 H 3.316236 3.856444 3.420869 2.179039 1.085262 12 Au 3.162466 4.488257 4.999781 4.418176 3.066161 13 Au 5.705169 7.079520 7.647701 6.996993 5.605832 14 Au 5.642451 6.756707 6.789756 5.715919 4.386486 15 Au 6.612620 7.326156 6.837212 5.483090 4.562480 6 7 8 9 10 6 N 0.000000 7 H 3.889502 0.000000 8 H 2.087113 4.328985 0.000000 9 H 3.385533 2.525417 2.504115 0.000000 10 H 3.384446 2.525787 4.935853 4.340497 0.000000 11 H 2.089338 4.332632 4.172197 4.940176 2.505706 12 Au 2.198805 6.085893 3.185578 5.316250 5.208806 13 Au 4.846787 8.733641 5.456591 7.819918 7.684315 14 Au 4.356243 7.799941 5.928981 7.740664 6.055071 15 Au 5.262046 7.639365 7.261258 8.406213 5.328598 11 12 13 14 15 11 H 0.000000 12 Au 3.011592 0.000000 13 Au 5.268124 2.648148 0.000000 14 Au 3.578404 2.834551 2.812525 0.000000 15 Au 3.479063 4.743247 5.431364 2.621152 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2010190 0.1474538 0.0850599 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 900.2150678195 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11519. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.226953666 A.U. after 11 cycles Convg = 0.9395D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11519. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613759 0.000002210 -0.000546834 2 6 0.000627511 0.000006368 -0.000120811 3 6 -0.000131902 0.000000612 0.000076852 4 6 -0.000526373 0.000001785 -0.000227399 5 6 0.001749541 0.000008145 0.000014864 6 7 0.000357483 -0.000033008 -0.010124820 7 1 -0.000029466 0.000000086 -0.000045521 8 1 0.000287019 -0.000005324 -0.000082793 9 1 -0.000059904 -0.000001125 0.000019878 10 1 0.000025344 0.000001580 0.000027000 11 1 -0.000171821 -0.000000792 -0.000005876 12 79 -0.001998132 0.000018891 0.008787561 13 79 0.003701932 -0.000010738 0.004273642 14 79 -0.000169323 0.000055005 -0.000009077 15 79 -0.002048149 -0.000043693 -0.002036665 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124820 RMS 0.002265941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006053658 RMS 0.001057859 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.52D+00 RLast= 2.71D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01344 0.01792 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02149 0.02169 Eigenvalues --- 0.02196 0.02199 0.02206 0.06249 0.07920 Eigenvalues --- 0.08888 0.12312 0.12985 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16406 0.21998 Eigenvalues --- 0.22011 0.24130 0.25023 0.35216 0.35244 Eigenvalues --- 0.35350 0.35359 0.35376 0.41040 0.41362 Eigenvalues --- 0.44508 0.45013 0.50316 0.519271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.64267429D-04. Quartic linear search produced a step of 0.97405. Iteration 1 RMS(Cart)= 0.02852908 RMS(Int)= 0.00025741 Iteration 2 RMS(Cart)= 0.00023001 RMS(Int)= 0.00013975 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65041 -0.00009 -0.00278 0.00220 -0.00058 2.64983 R2 2.57189 0.00034 -0.00013 0.00159 0.00146 2.57335 R3 2.04885 -0.00021 -0.00204 0.00079 -0.00125 2.04760 R4 2.66087 -0.00010 0.00007 -0.00077 -0.00070 2.66017 R5 2.05029 0.00006 -0.00083 0.00111 0.00029 2.05058 R6 2.65894 0.00005 -0.00007 0.00006 -0.00001 2.65892 R7 2.05301 -0.00004 -0.00023 -0.00002 -0.00025 2.05276 R8 2.65095 -0.00019 -0.00318 0.00224 -0.00094 2.65001 R9 2.05005 0.00004 -0.00084 0.00103 0.00020 2.05025 R10 2.57662 0.00087 0.00084 0.00269 0.00353 2.58015 R11 2.05085 -0.00013 -0.00203 0.00119 -0.00084 2.05001 R12 4.15514 -0.00605 -0.14535 -0.02347 -0.16882 3.98632 R13 9.15910 -0.00423 -0.17894 -0.00564 -0.18469 8.97441 R14 8.23211 -0.00138 -0.07118 0.01334 -0.05771 8.17439 R15 9.94383 0.00054 -0.00536 0.05206 0.04635 9.99018 R16 5.00427 0.00180 -0.03372 0.01758 -0.01612 4.98816 R17 5.35652 0.00203 0.01999 0.02612 0.04629 5.40282 R18 5.31490 -0.00407 -0.07375 -0.02362 -0.09726 5.21764 R19 4.95326 -0.00298 -0.06352 0.02007 -0.04311 4.91014 A1 2.12573 -0.00050 -0.00684 0.00280 -0.00403 2.12170 A2 2.11980 0.00046 0.00490 -0.00028 0.00462 2.12442 A3 2.03765 0.00004 0.00193 -0.00252 -0.00059 2.03706 A4 2.07680 0.00022 0.00243 -0.00084 0.00159 2.07839 A5 2.08722 -0.00010 -0.00363 0.00293 -0.00070 2.08652 A6 2.11917 -0.00012 0.00119 -0.00209 -0.00090 2.11827 A7 2.07602 0.00015 0.00021 0.00038 0.00058 2.07660 A8 2.10348 -0.00009 0.00006 -0.00046 -0.00040 2.10308 A9 2.10368 -0.00007 -0.00027 0.00009 -0.00018 2.10350 A10 2.07972 0.00021 0.00162 0.00008 0.00169 2.08141 A11 2.12054 -0.00010 0.00145 -0.00230 -0.00085 2.11969 A12 2.08292 -0.00010 -0.00307 0.00223 -0.00084 2.08208 A13 2.12185 -0.00059 -0.00598 0.00139 -0.00458 2.11727 A14 2.12504 0.00041 0.00378 -0.00010 0.00368 2.12872 A15 2.03630 0.00018 0.00220 -0.00130 0.00090 2.03720 A16 2.08625 0.00051 0.00855 -0.00381 0.00475 2.09100 A17 2.15764 -0.00043 -0.00431 -0.00039 -0.00451 2.15314 A18 2.14857 -0.00010 -0.00296 0.00315 0.00034 2.14891 A19 2.76078 -0.00034 -0.00073 0.00034 -0.00042 2.76036 A20 3.00278 0.00075 0.00866 0.00066 0.00964 3.01242 A21 2.03929 -0.00008 -0.00424 0.00420 -0.00024 2.03905 A22 2.04837 -0.00041 -0.00559 0.00066 -0.00509 2.04328 A23 1.43615 -0.00017 -0.00783 0.00347 -0.00432 1.43183 A24 0.91660 0.00024 0.00011 0.00447 0.00489 0.92148 A25 1.12271 -0.00033 -0.00435 -0.00028 -0.00513 1.11757 A26 1.13178 -0.00065 -0.00570 -0.00381 -0.00998 1.12181 A27 2.10715 0.00000 0.00574 0.00249 0.00895 2.11610 A28 3.19988 -0.00057 -0.00397 -0.00591 -0.01007 3.18981 A29 3.13760 0.00009 0.00036 0.00050 0.00086 3.13846 D1 0.00001 0.00000 0.00009 -0.00012 -0.00003 -0.00002 D2 3.14158 0.00000 0.00012 -0.00012 0.00000 3.14158 D3 -3.14154 0.00000 0.00003 -0.00005 -0.00002 -3.14156 D4 0.00003 0.00000 0.00007 -0.00005 0.00002 0.00005 D5 -0.00010 0.00000 -0.00005 0.00000 -0.00005 -0.00015 D6 3.14059 0.00002 -0.00016 0.00187 0.00171 -3.14088 D7 3.14082 -0.00001 0.00027 -0.00076 -0.00048 3.14034 D8 -3.13848 0.00001 0.00021 -0.00060 -0.00039 -3.13887 D9 -0.02926 0.00000 -0.00011 0.00000 -0.00012 -0.02938 D10 3.14146 0.00000 0.00000 -0.00007 -0.00007 3.14139 D11 -0.00104 0.00002 -0.00011 0.00181 0.00170 0.00066 D12 -0.00081 -0.00001 0.00033 -0.00082 -0.00050 -0.00131 D13 0.00307 0.00001 0.00027 -0.00067 -0.00040 0.00267 D14 3.11229 0.00000 -0.00006 -0.00007 -0.00013 3.11216 D15 0.00007 0.00000 -0.00003 0.00010 0.00006 0.00014 D16 -3.14156 0.00000 -0.00006 0.00013 0.00007 -3.14149 D17 -3.14150 0.00000 -0.00007 0.00010 0.00003 -3.14147 D18 0.00006 0.00000 -0.00009 0.00013 0.00003 0.00009 D19 -0.00007 0.00000 -0.00006 0.00004 -0.00001 -0.00008 D20 3.14152 0.00000 -0.00011 0.00011 0.00000 3.14152 D21 3.14156 0.00000 -0.00003 0.00001 -0.00002 3.14154 D22 -0.00004 0.00000 -0.00009 0.00009 -0.00001 -0.00004 D23 -0.00002 0.00000 0.00010 -0.00017 -0.00007 -0.00009 D24 3.14143 0.00000 0.00001 -0.00006 -0.00005 3.14138 D25 3.14158 0.00000 0.00016 -0.00024 -0.00008 3.14149 D26 -0.00016 0.00000 0.00007 -0.00013 -0.00007 -0.00022 D27 0.00010 -0.00001 -0.00005 0.00015 0.00010 0.00020 D28 -3.14064 -0.00002 0.00006 -0.00160 -0.00155 3.14100 D29 -3.14085 0.00001 -0.00035 0.00086 0.00050 -3.14035 D30 3.14049 -0.00001 -0.00015 0.00037 0.00023 3.14072 D31 3.13661 0.00002 0.00026 0.00019 0.00046 3.13707 D32 -3.14135 -0.00001 0.00004 0.00005 0.00008 -3.14127 D33 0.00109 -0.00002 0.00014 -0.00170 -0.00156 -0.00048 D34 0.00088 0.00001 -0.00027 0.00076 0.00049 0.00137 D35 -0.00096 -0.00001 -0.00006 0.00027 0.00021 -0.00075 D36 -0.00484 0.00002 0.00034 0.00009 0.00044 -0.00440 Item Value Threshold Converged? Maximum Force 0.006054 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.165716 0.001800 NO RMS Displacement 0.028597 0.001200 NO Predicted change in Energy=-1.668055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005313 -0.000382 -0.029477 2 6 0 -0.002283 -0.000419 1.372750 3 6 0 1.229405 -0.000102 2.054342 4 6 0 2.421862 0.000408 1.307472 5 6 0 2.353260 0.000489 -0.093176 6 7 0 1.153433 -0.000021 -0.744804 7 1 0 1.258570 -0.000222 3.140224 8 1 0 -0.928232 -0.000586 -0.597185 9 1 0 -0.945109 -0.000701 1.909934 10 1 0 3.392897 0.000731 1.791412 11 1 0 3.244375 0.001074 -0.711840 12 79 0 1.215178 0.001303 -2.853371 13 79 0 1.272386 -0.004851 -5.492363 14 79 0 3.724566 0.005205 -4.223446 15 79 0 5.971957 0.021457 -2.919482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402231 0.000000 3 C 2.422154 1.407701 0.000000 4 C 2.771031 2.425023 1.407042 0.000000 5 C 2.359433 2.774440 2.423816 1.402327 0.000000 6 N 1.361758 2.412409 2.800177 2.412624 1.365359 7 H 3.412390 2.171108 1.086274 2.170766 3.413681 8 H 1.083546 2.176701 3.418478 3.853680 3.319972 9 H 2.155117 1.085121 2.179303 3.420446 3.858974 10 H 3.855317 3.420895 2.179411 1.084946 2.152328 11 H 3.320556 3.858278 3.422261 2.180402 1.084819 12 Au 3.076358 4.397990 4.907733 4.332286 2.985616 13 Au 5.610317 6.982448 7.546829 6.896310 5.506318 14 Au 5.612611 6.723603 6.755477 5.682263 4.351969 15 Au 6.639304 7.356309 6.872495 5.520033 4.591668 6 7 8 9 10 6 N 0.000000 7 H 3.886451 0.000000 8 H 2.086892 4.330165 0.000000 9 H 3.384008 2.523849 2.507175 0.000000 10 H 3.383429 2.524807 4.937363 4.339625 0.000000 11 H 2.091203 4.333800 4.174182 4.942213 2.507654 12 Au 2.109471 5.993752 3.112006 5.230288 5.129957 13 Au 4.749051 8.632599 5.367076 7.727308 7.586170 14 Au 4.325702 7.765616 5.899011 7.708712 6.023997 15 Au 5.286574 7.677013 7.280533 8.436204 5.370708 11 12 13 14 15 11 H 0.000000 12 Au 2.950219 0.000000 13 Au 5.171284 2.639620 0.000000 14 Au 3.544288 2.859047 2.761057 0.000000 15 Au 3.509103 4.757281 5.357833 2.598337 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2052129 0.1485721 0.0861794 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 906.7629981381 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11568. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228196779 A.U. after 12 cycles Convg = 0.3969D-08 -V/T = 2.8862 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11568. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108256 -0.000005563 0.001283077 2 6 -0.000156393 -0.000009695 -0.000269397 3 6 -0.000059625 0.000001502 0.000019725 4 6 0.000130221 -0.000011504 -0.000399009 5 6 -0.000059665 -0.000008820 0.002301714 6 7 0.000802485 0.000090405 -0.000152118 7 1 -0.000004058 0.000003529 0.000009375 8 1 -0.000061638 -0.000002991 -0.000021679 9 1 0.000024097 -0.000001202 -0.000030559 10 1 -0.000038063 0.000003250 0.000014016 11 1 0.000038052 -0.000000484 0.000024517 12 79 -0.001409576 -0.000101732 -0.003565595 13 79 0.000874672 0.000021350 0.001277866 14 79 -0.001072534 0.000040727 -0.000522737 15 79 0.001100282 -0.000018773 0.000030804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565595 RMS 0.000784123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002258746 RMS 0.000468688 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.45D-01 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01386 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02083 0.02132 0.02149 0.02169 0.02194 Eigenvalues --- 0.02199 0.02206 0.02883 0.06164 0.07860 Eigenvalues --- 0.09251 0.12492 0.13825 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16293 0.21996 Eigenvalues --- 0.22011 0.24297 0.25130 0.35216 0.35243 Eigenvalues --- 0.35350 0.35360 0.35374 0.41049 0.41367 Eigenvalues --- 0.44507 0.44984 0.50346 0.519321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.75410530D-05. Quartic linear search produced a step of -0.09118. Iteration 1 RMS(Cart)= 0.00444759 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64983 -0.00031 0.00005 -0.00074 -0.00069 2.64914 R2 2.57335 0.00081 -0.00013 0.00154 0.00140 2.57475 R3 2.04760 0.00006 0.00011 0.00003 0.00014 2.04774 R4 2.66017 -0.00007 0.00006 -0.00027 -0.00020 2.65997 R5 2.05058 -0.00004 -0.00003 -0.00010 -0.00013 2.05045 R6 2.65892 0.00002 0.00000 -0.00005 -0.00005 2.65887 R7 2.05276 0.00001 0.00002 0.00000 0.00003 2.05279 R8 2.65001 -0.00033 0.00009 -0.00080 -0.00072 2.64930 R9 2.05025 -0.00003 -0.00002 -0.00008 -0.00010 2.05015 R10 2.58015 0.00102 -0.00032 0.00207 0.00175 2.58191 R11 2.05001 0.00002 0.00008 -0.00006 0.00002 2.05003 R12 3.98632 0.00226 0.01539 0.00433 0.01978 4.00610 R13 8.97441 0.00069 0.01684 -0.00944 0.00736 8.98177 R14 8.17439 -0.00043 0.00526 0.00194 0.00717 8.18157 R15 9.99018 0.00039 -0.00423 0.02078 0.01657 10.00675 R16 4.98816 -0.00159 0.00147 -0.01398 -0.01246 4.97570 R17 5.40282 0.00089 -0.00422 0.01187 0.00766 5.41047 R18 5.21764 -0.00097 0.00887 -0.01897 -0.01011 5.20753 R19 4.91014 0.00071 0.00393 0.00335 0.00726 4.91741 A1 2.12170 0.00038 0.00037 0.00124 0.00161 2.12331 A2 2.12442 -0.00021 -0.00042 -0.00052 -0.00094 2.12348 A3 2.03706 -0.00017 0.00005 -0.00072 -0.00067 2.03639 A4 2.07839 0.00006 -0.00015 0.00015 0.00000 2.07839 A5 2.08652 -0.00004 0.00006 -0.00019 -0.00012 2.08640 A6 2.11827 -0.00002 0.00008 0.00004 0.00012 2.11840 A7 2.07660 0.00003 -0.00005 -0.00026 -0.00031 2.07629 A8 2.10308 -0.00001 0.00004 0.00014 0.00018 2.10326 A9 2.10350 -0.00002 0.00002 0.00012 0.00013 2.10363 A10 2.08141 0.00010 -0.00015 0.00036 0.00021 2.08162 A11 2.11969 -0.00007 0.00008 -0.00026 -0.00018 2.11951 A12 2.08208 -0.00002 0.00008 -0.00010 -0.00003 2.08206 A13 2.11727 0.00028 0.00042 0.00088 0.00130 2.11856 A14 2.12872 -0.00018 -0.00034 -0.00055 -0.00089 2.12783 A15 2.03720 -0.00010 -0.00008 -0.00032 -0.00040 2.03679 A16 2.09100 -0.00084 -0.00043 -0.00237 -0.00280 2.08820 A17 2.15314 -0.00053 0.00041 -0.00310 -0.00268 2.15045 A18 2.14891 0.00033 -0.00003 0.00235 0.00230 2.15121 A19 2.76036 0.00018 0.00004 0.00047 0.00051 2.76087 A20 3.01242 -0.00023 -0.00088 0.00058 -0.00031 3.01211 A21 2.03905 0.00137 0.00002 0.00547 0.00548 2.04454 A22 2.04328 0.00052 0.00046 0.00002 0.00050 2.04378 A23 1.43183 0.00067 0.00039 0.00190 0.00229 1.43412 A24 0.92148 0.00061 -0.00045 0.00294 0.00248 0.92397 A25 1.11757 0.00076 0.00047 0.00254 0.00301 1.12059 A26 1.12181 -0.00009 0.00091 -0.00293 -0.00199 1.11982 A27 2.11610 0.00074 -0.00082 0.00618 0.00532 2.12142 A28 3.18981 -0.00040 0.00092 -0.00371 -0.00278 3.18703 A29 3.13846 0.00001 -0.00008 0.00015 0.00007 3.13854 D1 -0.00002 0.00001 0.00000 0.00022 0.00023 0.00020 D2 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D3 -3.14156 0.00001 0.00000 0.00018 0.00018 -3.14138 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -0.00015 0.00000 0.00000 -0.00008 -0.00008 -0.00023 D6 -3.14088 -0.00009 -0.00016 -0.00341 -0.00355 3.13875 D7 3.14034 0.00003 0.00004 0.00150 0.00155 -3.14130 D8 -3.13887 0.00005 0.00004 0.00176 0.00180 -3.13708 D9 -0.02938 0.00002 0.00001 0.00047 0.00049 -0.02889 D10 3.14139 0.00000 0.00001 -0.00004 -0.00004 3.14135 D11 0.00066 -0.00009 -0.00015 -0.00337 -0.00351 -0.00286 D12 -0.00131 0.00003 0.00005 0.00154 0.00159 0.00028 D13 0.00267 0.00005 0.00004 0.00180 0.00184 0.00450 D14 3.11216 0.00002 0.00001 0.00051 0.00053 3.11269 D15 0.00014 0.00000 -0.00001 -0.00019 -0.00020 -0.00006 D16 -3.14149 0.00000 -0.00001 -0.00020 -0.00021 3.14149 D17 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D18 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D19 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D20 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D21 3.14154 0.00000 0.00000 0.00004 0.00005 3.14159 D22 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D23 -0.00009 0.00000 0.00001 0.00010 0.00011 0.00002 D24 3.14138 0.00000 0.00000 0.00017 0.00018 3.14156 D25 3.14149 0.00000 0.00001 0.00012 0.00012 -3.14157 D26 -0.00022 0.00000 0.00001 0.00019 0.00020 -0.00003 D27 0.00020 0.00000 -0.00001 -0.00008 -0.00009 0.00012 D28 3.14100 0.00008 0.00014 0.00303 0.00317 -3.13902 D29 -3.14035 -0.00003 -0.00005 -0.00157 -0.00162 3.14122 D30 3.14072 -0.00002 -0.00002 -0.00077 -0.00079 3.13993 D31 3.13707 0.00000 -0.00004 0.00004 0.00000 3.13707 D32 -3.14127 0.00000 -0.00001 -0.00015 -0.00016 -3.14143 D33 -0.00048 0.00008 0.00014 0.00295 0.00310 0.00263 D34 0.00137 -0.00004 -0.00004 -0.00165 -0.00169 -0.00032 D35 -0.00075 -0.00002 -0.00002 -0.00084 -0.00086 -0.00161 D36 -0.00440 -0.00001 -0.00004 -0.00003 -0.00007 -0.00447 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.019344 0.001800 NO RMS Displacement 0.004449 0.001200 NO Predicted change in Energy=-6.362672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005072 -0.000537 -0.027318 2 6 0 -0.002695 -0.000225 1.374546 3 6 0 1.228580 0.000526 2.056658 4 6 0 2.421128 0.000863 1.309987 5 6 0 2.353046 0.000391 -0.090308 6 7 0 1.153484 -0.000367 -0.744364 7 1 0 1.257432 0.000876 3.142564 8 1 0 -0.928325 -0.000912 -0.594623 9 1 0 -0.945779 -0.000406 1.911140 10 1 0 3.391958 0.001486 1.794225 11 1 0 3.244942 0.000655 -0.707864 12 79 0 1.207421 -0.005869 -2.863607 13 79 0 1.277997 -0.000227 -5.495680 14 79 0 3.724646 0.006857 -4.227700 15 79 0 5.978191 0.020271 -2.926665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401865 0.000000 3 C 2.421746 1.407593 0.000000 4 C 2.770348 2.424683 1.407014 0.000000 5 C 2.358959 2.774043 2.423611 1.401949 0.000000 6 N 1.362500 2.413821 2.802029 2.413976 1.366287 7 H 3.412047 2.171131 1.086289 2.170835 3.413477 8 H 1.083620 2.175872 3.417826 3.853099 3.319899 9 H 2.154657 1.085053 2.179223 3.420153 3.858502 10 H 3.854585 3.420497 2.179237 1.084895 2.151930 11 H 3.320502 3.857924 3.421739 2.179539 1.084829 12 Au 3.084592 4.407534 4.920315 4.346494 3.000614 13 Au 5.616873 6.988575 7.552500 6.901004 5.511241 14 Au 5.617301 6.728914 6.761919 5.689040 4.358824 15 Au 6.648765 7.366942 6.884236 5.531934 4.602933 6 7 8 9 10 6 N 0.000000 7 H 3.888318 0.000000 8 H 2.087187 4.329446 0.000000 9 H 3.385056 2.523994 2.505824 0.000000 10 H 3.384553 2.524721 4.936744 4.339312 0.000000 11 H 2.091776 4.333126 4.174803 4.941793 2.506404 12 Au 2.119936 6.006383 3.116043 5.237796 5.144672 13 Au 4.752947 8.638269 5.374776 7.733444 7.590227 14 Au 4.329498 7.772256 5.903342 7.713513 6.031110 15 Au 5.295343 7.689049 7.289638 8.446664 5.382913 11 12 13 14 15 11 H 0.000000 12 Au 2.966271 0.000000 13 Au 5.176105 2.633025 0.000000 14 Au 3.552380 2.863099 2.755706 0.000000 15 Au 3.520528 4.771258 5.356499 2.602179 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2050341 0.1482054 0.0860244 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 906.0069426029 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11560. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228276738 A.U. after 10 cycles Convg = 0.6586D-08 -V/T = 2.8862 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11560. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050892 0.000005582 0.000300983 2 6 -0.000059594 0.000037549 -0.000032394 3 6 -0.000030947 -0.000005557 0.000069899 4 6 0.000017634 0.000020448 -0.000093391 5 6 -0.000473668 0.000013379 0.000856463 6 7 0.000730755 -0.000167061 -0.000525755 7 1 -0.000000420 -0.000004873 -0.000000432 8 1 -0.000035497 -0.000013354 -0.000030852 9 1 -0.000015428 -0.000001743 -0.000004748 10 1 0.000004094 0.000001443 0.000009504 11 1 -0.000009124 -0.000000187 -0.000080521 12 79 -0.000882798 0.000177960 -0.000519260 13 79 0.000330673 -0.000074846 0.000207684 14 79 -0.000129129 0.000027193 0.000158874 15 79 0.000502557 -0.000015933 -0.000316052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882798 RMS 0.000281045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000651519 RMS 0.000185274 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.26D+00 RLast= 3.65D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01149 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02206 0.02319 0.02952 0.06112 0.07364 Eigenvalues --- 0.09972 0.10432 0.12677 0.15997 0.16000 Eigenvalues --- 0.16000 0.16026 0.16039 0.16345 0.21995 Eigenvalues --- 0.22012 0.23383 0.24686 0.35216 0.35245 Eigenvalues --- 0.35350 0.35359 0.35378 0.41054 0.41374 Eigenvalues --- 0.44505 0.45060 0.50581 0.520361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42346254D-05. Quartic linear search produced a step of 0.41906. Iteration 1 RMS(Cart)= 0.00746535 RMS(Int)= 0.00006114 Iteration 2 RMS(Cart)= 0.00003552 RMS(Int)= 0.00004178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64914 -0.00002 -0.00029 -0.00014 -0.00043 2.64872 R2 2.57475 0.00022 0.00059 0.00065 0.00124 2.57600 R3 2.04774 0.00004 0.00006 0.00010 0.00016 2.04790 R4 2.65997 -0.00003 -0.00009 -0.00012 -0.00021 2.65976 R5 2.05045 0.00001 -0.00005 0.00002 -0.00003 2.05042 R6 2.65887 0.00001 -0.00002 0.00002 -0.00001 2.65887 R7 2.05279 0.00000 0.00001 -0.00001 0.00000 2.05279 R8 2.64930 -0.00003 -0.00030 -0.00022 -0.00052 2.64878 R9 2.05015 0.00001 -0.00004 0.00002 -0.00002 2.05014 R10 2.58191 -0.00002 0.00073 0.00003 0.00077 2.58268 R11 2.05003 0.00004 0.00001 0.00009 0.00009 2.05012 R12 4.00610 0.00045 0.00829 -0.00343 0.00508 4.01118 R13 8.98177 0.00017 0.00309 -0.00861 -0.00573 8.97604 R14 8.18157 -0.00045 0.00301 0.00275 0.00572 8.18728 R15 10.00675 0.00045 0.00694 0.03236 0.03931 10.04606 R16 4.97570 -0.00028 -0.00522 -0.00541 -0.01043 4.96527 R17 5.41047 0.00062 0.00321 0.01324 0.01648 5.42695 R18 5.20753 -0.00034 -0.00424 -0.00892 -0.01316 5.19437 R19 4.91741 0.00002 0.00304 0.00158 0.00463 4.92203 A1 2.12331 0.00019 0.00068 0.00101 0.00169 2.12501 A2 2.12348 -0.00009 -0.00040 -0.00037 -0.00077 2.12271 A3 2.03639 -0.00010 -0.00028 -0.00064 -0.00092 2.03547 A4 2.07839 -0.00001 0.00000 0.00001 0.00000 2.07840 A5 2.08640 0.00000 -0.00005 -0.00012 -0.00018 2.08622 A6 2.11840 0.00001 0.00005 0.00012 0.00017 2.11857 A7 2.07629 -0.00008 -0.00013 -0.00053 -0.00067 2.07562 A8 2.10326 0.00004 0.00007 0.00033 0.00040 2.10366 A9 2.10363 0.00003 0.00006 0.00021 0.00027 2.10390 A10 2.08162 0.00004 0.00009 0.00026 0.00034 2.08196 A11 2.11951 -0.00002 -0.00007 -0.00008 -0.00016 2.11936 A12 2.08206 -0.00002 -0.00001 -0.00017 -0.00018 2.08187 A13 2.11856 0.00019 0.00054 0.00090 0.00145 2.12001 A14 2.12783 -0.00002 -0.00037 0.00030 -0.00007 2.12775 A15 2.03679 -0.00017 -0.00017 -0.00120 -0.00137 2.03542 A16 2.08820 -0.00033 -0.00117 -0.00164 -0.00282 2.08538 A17 2.15045 -0.00032 -0.00113 -0.00210 -0.00321 2.14724 A18 2.15121 0.00008 0.00096 0.00126 0.00220 2.15341 A19 2.76087 0.00004 0.00021 0.00056 0.00077 2.76164 A20 3.01211 -0.00001 -0.00013 0.00154 0.00142 3.01352 A21 2.04454 0.00065 0.00230 0.00376 0.00601 2.05054 A22 2.04378 0.00025 0.00021 0.00039 0.00061 2.04439 A23 1.43412 0.00029 0.00096 0.00108 0.00205 1.43617 A24 0.92397 0.00033 0.00104 0.00318 0.00424 0.92821 A25 1.12059 0.00032 0.00126 0.00053 0.00175 1.12234 A26 1.11982 -0.00008 -0.00083 -0.00278 -0.00361 1.11621 A27 2.12142 0.00045 0.00223 0.00748 0.00968 2.13110 A28 3.18703 -0.00035 -0.00117 -0.00578 -0.00693 3.18011 A29 3.13854 0.00011 0.00003 0.00106 0.00109 3.13962 D1 0.00020 0.00000 0.00009 -0.00060 -0.00051 -0.00031 D2 -3.14156 0.00000 0.00002 0.00003 0.00004 -3.14152 D3 -3.14138 0.00000 0.00008 -0.00052 -0.00045 3.14136 D4 0.00005 0.00000 0.00000 0.00011 0.00011 0.00015 D5 -0.00023 0.00000 -0.00003 0.00010 0.00007 -0.00016 D6 3.13875 0.00017 -0.00149 0.01125 0.00974 -3.13470 D7 -3.14130 -0.00009 0.00065 -0.00443 -0.00377 3.13811 D8 -3.13708 -0.00003 0.00075 -0.00435 -0.00360 -3.14068 D9 -0.02889 -0.00001 0.00020 -0.00100 -0.00080 -0.02969 D10 3.14135 0.00000 -0.00002 0.00002 0.00001 3.14136 D11 -0.00286 0.00016 -0.00147 0.01118 0.00968 0.00682 D12 0.00028 -0.00010 0.00067 -0.00451 -0.00383 -0.00356 D13 0.00450 -0.00003 0.00077 -0.00443 -0.00366 0.00084 D14 3.11269 -0.00001 0.00022 -0.00108 -0.00086 3.11183 D15 -0.00006 0.00001 -0.00008 0.00064 0.00056 0.00050 D16 3.14149 0.00001 -0.00009 0.00052 0.00044 -3.14126 D17 -3.14149 0.00000 -0.00001 0.00001 0.00000 -3.14149 D18 0.00007 0.00000 -0.00001 -0.00012 -0.00013 -0.00006 D19 -0.00004 0.00000 0.00002 -0.00022 -0.00020 -0.00024 D20 3.14154 -0.00001 0.00001 -0.00039 -0.00038 3.14116 D21 3.14159 0.00000 0.00002 -0.00009 -0.00007 3.14151 D22 -0.00001 0.00000 0.00001 -0.00027 -0.00026 -0.00027 D23 0.00002 0.00000 0.00005 -0.00029 -0.00024 -0.00023 D24 3.14156 -0.00001 0.00008 -0.00065 -0.00058 3.14098 D25 -3.14157 0.00000 0.00005 -0.00012 -0.00007 3.14155 D26 -0.00003 -0.00001 0.00008 -0.00049 -0.00041 -0.00043 D27 0.00012 0.00001 -0.00004 0.00035 0.00031 0.00043 D28 -3.13902 -0.00015 0.00133 -0.01013 -0.00882 3.13535 D29 3.14122 0.00009 -0.00068 0.00460 0.00392 -3.13805 D30 3.13993 0.00002 -0.00033 0.00202 0.00169 -3.14157 D31 3.13707 0.00001 0.00000 0.00024 0.00024 3.13731 D32 -3.14143 0.00001 -0.00007 0.00070 0.00063 -3.14079 D33 0.00263 -0.00015 0.00130 -0.00978 -0.00850 -0.00587 D34 -0.00032 0.00010 -0.00071 0.00495 0.00424 0.00392 D35 -0.00161 0.00002 -0.00036 0.00237 0.00201 0.00040 D36 -0.00447 0.00001 -0.00003 0.00058 0.00056 -0.00391 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.036053 0.001800 NO RMS Displacement 0.007468 0.001200 NO Predicted change in Energy=-2.921144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005145 -0.000400 -0.025869 2 6 0 -0.004034 -0.000831 1.375770 3 6 0 1.226526 -0.001050 2.058946 4 6 0 2.419250 -0.000216 1.312562 5 6 0 2.351994 0.000512 -0.087496 6 7 0 1.153403 0.000168 -0.744179 7 1 0 1.254829 -0.001697 3.144867 8 1 0 -0.928394 -0.000431 -0.593340 9 1 0 -0.947681 -0.001351 1.911338 10 1 0 3.389879 0.000050 1.797181 11 1 0 3.244334 0.001735 -0.704496 12 79 0 1.198940 0.013108 -2.866276 13 79 0 1.284560 -0.012146 -5.492267 14 79 0 3.726287 0.003484 -4.230009 15 79 0 5.992204 0.022450 -2.945743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401640 0.000000 3 C 2.421461 1.407483 0.000000 4 C 2.769312 2.424108 1.407011 0.000000 5 C 2.357945 2.773449 2.423612 1.401673 0.000000 6 N 1.363159 2.415335 2.804079 2.415068 1.366695 7 H 3.411906 2.171276 1.086289 2.170994 3.413494 8 H 1.083703 2.175279 3.417354 3.852166 3.319161 9 H 2.154332 1.085036 2.179212 3.419760 3.857875 10 H 3.853531 3.419975 2.179132 1.084885 2.151560 11 H 3.319586 3.857384 3.421721 2.179288 1.084879 12 Au 3.085112 4.409342 4.925320 4.353392 3.008540 13 Au 5.616492 6.987885 7.551444 6.898795 5.509186 14 Au 5.621244 6.733504 6.767554 5.694599 4.364528 15 Au 6.670411 7.391272 6.910800 5.558749 4.628303 6 7 8 9 10 6 N 0.000000 7 H 3.890368 0.000000 8 H 2.087254 4.329048 0.000000 9 H 3.386196 2.524410 2.504753 0.000000 10 H 3.385311 2.524816 4.935795 4.339062 0.000000 11 H 2.091308 4.333098 4.174209 4.941213 2.505908 12 Au 2.122625 6.011421 3.113193 5.237727 5.152496 13 Au 4.749915 8.637191 5.375573 7.732812 7.587395 14 Au 4.332523 7.777977 5.906897 7.717651 6.036572 15 Au 5.316144 7.716142 7.309515 8.470763 5.409984 11 12 13 14 15 11 H 0.000000 12 Au 2.976080 0.000000 13 Au 5.173360 2.627508 0.000000 14 Au 3.558303 2.871818 2.748740 0.000000 15 Au 3.546041 4.793932 5.352373 2.604627 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2052309 0.1474965 0.0858209 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 905.3825535526 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11556. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228298728 A.U. after 10 cycles Convg = 0.7487D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2572 LenP2D= 11556. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023205 -0.000036797 -0.000368030 2 6 -0.000018929 -0.000097819 0.000046548 3 6 0.000042206 0.000021785 0.000027063 4 6 -0.000009209 -0.000053301 0.000146649 5 6 -0.000410242 -0.000038260 -0.000263864 6 7 0.000277397 0.000533439 0.000228841 7 1 0.000002327 0.000014035 -0.000009902 8 1 -0.000019052 0.000013176 0.000008376 9 1 -0.000024760 0.000005441 -0.000004992 10 1 0.000017823 -0.000005283 -0.000005984 11 1 0.000010867 -0.000006942 -0.000018338 12 79 -0.000178978 -0.000558425 0.000692030 13 79 -0.000316654 0.000168396 -0.000754967 14 79 0.000568722 0.000069550 0.000796646 15 79 0.000081686 -0.000028995 -0.000520077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796646 RMS 0.000282641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511917 RMS 0.000179816 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 7.53D-01 RLast= 5.39D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00657 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02206 0.02793 0.03948 0.06422 0.07073 Eigenvalues --- 0.09008 0.11114 0.13642 0.15999 0.16000 Eigenvalues --- 0.16000 0.16030 0.16037 0.16476 0.22000 Eigenvalues --- 0.22014 0.23357 0.24680 0.35216 0.35248 Eigenvalues --- 0.35350 0.35359 0.35384 0.41050 0.41473 Eigenvalues --- 0.44516 0.45185 0.51051 0.522171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07838061D-05. Quartic linear search produced a step of -0.20248. Iteration 1 RMS(Cart)= 0.00945964 RMS(Int)= 0.00009828 Iteration 2 RMS(Cart)= 0.00006471 RMS(Int)= 0.00005675 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64872 0.00008 0.00009 -0.00039 -0.00031 2.64841 R2 2.57600 -0.00011 -0.00025 0.00123 0.00098 2.57697 R3 2.04790 0.00001 -0.00003 0.00015 0.00012 2.04802 R4 2.65976 0.00004 0.00004 -0.00012 -0.00008 2.65968 R5 2.05042 0.00002 0.00001 -0.00001 0.00000 2.05042 R6 2.65887 -0.00002 0.00000 -0.00003 -0.00003 2.65884 R7 2.05279 -0.00001 0.00000 -0.00002 -0.00002 2.05277 R8 2.64878 0.00013 0.00011 -0.00041 -0.00031 2.64847 R9 2.05014 0.00001 0.00000 0.00000 0.00000 2.05014 R10 2.58268 -0.00040 -0.00016 0.00042 0.00027 2.58295 R11 2.05012 0.00002 -0.00002 0.00011 0.00009 2.05021 R12 4.01118 -0.00030 -0.00103 0.00087 0.00015 4.01133 R13 8.97604 0.00013 0.00116 -0.00758 -0.00670 8.96934 R14 8.18728 -0.00032 -0.00116 0.00707 0.00585 8.19313 R15 10.04606 0.00045 -0.00796 0.05587 0.04792 10.09398 R16 4.96527 0.00039 0.00211 -0.00907 -0.00668 4.95859 R17 5.42695 0.00010 -0.00334 0.02030 0.01701 5.44396 R18 5.19437 0.00040 0.00267 -0.01096 -0.00830 5.18607 R19 4.92203 -0.00043 -0.00094 0.00324 0.00230 4.92433 A1 2.12501 -0.00003 -0.00034 0.00157 0.00123 2.12623 A2 2.12271 -0.00001 0.00016 -0.00078 -0.00062 2.12208 A3 2.03547 0.00003 0.00019 -0.00079 -0.00060 2.03487 A4 2.07840 -0.00003 0.00000 0.00003 0.00003 2.07843 A5 2.08622 0.00000 0.00004 -0.00028 -0.00024 2.08598 A6 2.11857 0.00003 -0.00003 0.00024 0.00021 2.11877 A7 2.07562 -0.00005 0.00014 -0.00071 -0.00057 2.07505 A8 2.10366 0.00003 -0.00008 0.00045 0.00037 2.10404 A9 2.10390 0.00002 -0.00005 0.00025 0.00020 2.10410 A10 2.08196 -0.00003 -0.00007 0.00031 0.00024 2.08220 A11 2.11936 0.00003 0.00003 -0.00006 -0.00002 2.11933 A12 2.08187 0.00000 0.00004 -0.00026 -0.00022 2.08165 A13 2.12001 0.00003 -0.00029 0.00144 0.00115 2.12116 A14 2.12775 0.00000 0.00001 -0.00007 -0.00006 2.12770 A15 2.03542 -0.00003 0.00028 -0.00137 -0.00110 2.03432 A16 2.08538 0.00010 0.00057 -0.00265 -0.00209 2.08329 A17 2.14724 -0.00015 0.00065 -0.00340 -0.00273 2.14452 A18 2.15341 -0.00013 -0.00045 0.00186 0.00139 2.15480 A19 2.76164 -0.00008 -0.00016 0.00077 0.00061 2.76224 A20 3.01352 0.00017 -0.00029 0.00276 0.00249 3.01601 A21 2.05054 0.00006 -0.00122 0.00611 0.00482 2.05536 A22 2.04439 0.00003 -0.00012 0.00081 0.00070 2.04509 A23 1.43617 -0.00002 -0.00042 0.00188 0.00147 1.43764 A24 0.92821 0.00007 -0.00086 0.00540 0.00457 0.93277 A25 1.12234 -0.00001 -0.00035 0.00070 0.00029 1.12263 A26 1.11621 -0.00004 0.00073 -0.00462 -0.00389 1.11232 A27 2.13110 0.00026 -0.00196 0.01328 0.01126 2.14236 A28 3.18011 -0.00030 0.00140 -0.01016 -0.00874 3.17137 A29 3.13962 -0.00016 -0.00022 0.00016 -0.00006 3.13956 D1 -0.00031 0.00002 0.00010 0.00062 0.00073 0.00042 D2 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14154 D3 3.14136 0.00002 0.00009 0.00054 0.00064 -3.14119 D4 0.00015 -0.00001 -0.00002 -0.00010 -0.00012 0.00003 D5 -0.00016 0.00000 -0.00001 -0.00010 -0.00012 -0.00028 D6 -3.13470 -0.00051 -0.00197 -0.01129 -0.01323 3.13526 D7 3.13811 0.00026 0.00076 0.00499 0.00575 -3.13933 D8 -3.14068 0.00017 0.00073 0.00561 0.00634 -3.13433 D9 -0.02969 0.00004 0.00016 0.00150 0.00167 -0.02802 D10 3.14136 0.00001 0.00000 -0.00002 -0.00003 3.14133 D11 0.00682 -0.00051 -0.00196 -0.01121 -0.01314 -0.00632 D12 -0.00356 0.00026 0.00078 0.00507 0.00584 0.00228 D13 0.00084 0.00017 0.00074 0.00569 0.00643 0.00727 D14 3.11183 0.00005 0.00017 0.00158 0.00176 3.11358 D15 0.00050 -0.00003 -0.00011 -0.00068 -0.00079 -0.00030 D16 -3.14126 -0.00002 -0.00009 -0.00051 -0.00060 3.14133 D17 -3.14149 0.00000 0.00000 -0.00003 -0.00002 -3.14151 D18 -0.00006 0.00000 0.00003 0.00014 0.00017 0.00011 D19 -0.00024 0.00001 0.00004 0.00024 0.00028 0.00004 D20 3.14116 0.00002 0.00008 0.00041 0.00049 -3.14153 D21 3.14151 0.00000 0.00001 0.00008 0.00009 -3.14158 D22 -0.00027 0.00001 0.00005 0.00025 0.00030 0.00003 D23 -0.00023 0.00001 0.00005 0.00028 0.00034 0.00011 D24 3.14098 0.00003 0.00012 0.00064 0.00077 -3.14144 D25 3.14155 0.00000 0.00001 0.00012 0.00013 -3.14150 D26 -0.00043 0.00002 0.00008 0.00047 0.00056 0.00013 D27 0.00043 -0.00002 -0.00006 -0.00036 -0.00042 0.00000 D28 3.13535 0.00047 0.00179 0.01018 0.01199 -3.13584 D29 -3.13805 -0.00026 -0.00079 -0.00514 -0.00592 3.13922 D30 -3.14157 -0.00008 -0.00034 -0.00249 -0.00284 3.13878 D31 3.13731 -0.00001 -0.00005 0.00002 -0.00004 3.13727 D32 -3.14079 -0.00003 -0.00013 -0.00070 -0.00083 3.14156 D33 -0.00587 0.00045 0.00172 0.00984 0.01158 0.00571 D34 0.00392 -0.00027 -0.00086 -0.00548 -0.00633 -0.00241 D35 0.00040 -0.00010 -0.00041 -0.00283 -0.00324 -0.00285 D36 -0.00391 -0.00002 -0.00011 -0.00032 -0.00045 -0.00436 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.050424 0.001800 NO RMS Displacement 0.009470 0.001200 NO Predicted change in Energy=-2.701034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005624 -0.000950 -0.024712 2 6 0 -0.005847 -0.000065 1.376766 3 6 0 1.224001 0.001353 2.061132 4 6 0 2.417020 0.001476 1.315247 5 6 0 2.350691 0.000235 -0.084693 6 7 0 1.153165 -0.000964 -0.743613 7 1 0 1.251641 0.002309 3.147057 8 1 0 -0.928742 -0.001673 -0.592519 9 1 0 -0.950132 -0.000134 1.911209 10 1 0 3.387439 0.002490 1.800289 11 1 0 3.243510 0.000138 -0.701084 12 79 0 1.192335 -0.013575 -2.865916 13 79 0 1.289499 0.005058 -5.488021 14 79 0 3.729061 0.009466 -4.231054 15 79 0 6.008935 0.018219 -2.969100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401478 0.000000 3 C 2.421307 1.407440 0.000000 4 C 2.768519 2.423649 1.406996 0.000000 5 C 2.357079 2.772929 2.423633 1.401510 0.000000 6 N 1.363676 2.416469 2.805641 2.415831 1.366838 7 H 3.411869 2.171454 1.086277 2.171092 3.413521 8 H 1.083768 2.174815 3.417042 3.851454 3.318520 9 H 2.154039 1.085036 2.179297 3.419487 3.857338 10 H 3.852728 3.419616 2.179106 1.084887 2.151280 11 H 3.318788 3.856914 3.421733 2.179145 1.084926 12 Au 3.083457 4.408648 4.927173 4.356857 3.012837 13 Au 5.614725 6.985933 7.549439 6.896069 5.506552 14 Au 5.625059 6.737750 6.772517 5.699382 4.369473 15 Au 6.696620 7.420546 6.942558 5.590864 4.658635 6 7 8 9 10 6 N 0.000000 7 H 3.891918 0.000000 8 H 2.087383 4.328801 0.000000 9 H 3.387025 2.524903 2.503819 0.000000 10 H 3.385768 2.524959 4.935075 4.338990 0.000000 11 H 2.090778 4.333098 4.173665 4.940719 2.505511 12 Au 2.122702 6.013287 3.109251 5.235577 5.156763 13 Au 4.746371 8.635162 5.374624 7.730756 7.584248 14 Au 4.335619 7.782942 5.910515 7.721550 6.041014 15 Au 5.341504 7.748515 7.333478 8.499787 5.442385 11 12 13 14 15 11 H 0.000000 12 Au 2.982282 0.000000 13 Au 5.170392 2.623971 0.000000 14 Au 3.563220 2.880818 2.744349 0.000000 15 Au 3.576563 4.817811 5.349600 2.605846 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2055439 0.1466299 0.0855805 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 904.7273041436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11552. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228310164 A.U. after 10 cycles Convg = 0.7937D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11552. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094746 0.000017908 -0.000792577 2 6 0.000014434 0.000089106 0.000089650 3 6 0.000084192 -0.000018896 -0.000029862 4 6 -0.000017569 0.000051768 0.000290278 5 6 -0.000226549 0.000031400 -0.001001284 6 7 -0.000191843 -0.000435376 0.001040745 7 1 -0.000001017 -0.000011320 -0.000009925 8 1 0.000002870 -0.000023462 0.000033725 9 1 -0.000018596 -0.000003466 -0.000000436 10 1 0.000016786 0.000002570 -0.000013182 11 1 0.000021722 0.000000016 0.000050458 12 79 0.000443021 0.000474229 0.001066108 13 79 -0.000745913 -0.000164562 -0.001317787 14 79 0.000886091 -0.000005556 0.001200775 15 79 -0.000172884 -0.000004359 -0.000606685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317787 RMS 0.000462414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000887109 RMS 0.000234840 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 4.23D-01 RLast= 6.29D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00524 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02206 0.02847 0.06014 0.06502 0.07296 Eigenvalues --- 0.08831 0.11345 0.15721 0.15999 0.16000 Eigenvalues --- 0.16011 0.16031 0.16136 0.16932 0.22007 Eigenvalues --- 0.22016 0.24040 0.25246 0.35216 0.35249 Eigenvalues --- 0.35351 0.35360 0.35385 0.41047 0.41605 Eigenvalues --- 0.44534 0.45269 0.51535 0.525081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68663668D-05. Quartic linear search produced a step of -0.36527. Iteration 1 RMS(Cart)= 0.00304163 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64841 0.00012 0.00011 -0.00006 0.00005 2.64846 R2 2.57697 -0.00033 -0.00036 0.00013 -0.00023 2.57674 R3 2.04802 -0.00002 -0.00004 0.00000 -0.00005 2.04798 R4 2.65968 0.00008 0.00003 0.00009 0.00012 2.65980 R5 2.05042 0.00002 0.00000 0.00001 0.00001 2.05043 R6 2.65884 -0.00004 0.00001 -0.00005 -0.00003 2.65880 R7 2.05277 -0.00001 0.00001 -0.00003 -0.00002 2.05275 R8 2.64847 0.00021 0.00011 0.00006 0.00017 2.64864 R9 2.05014 0.00001 0.00000 0.00000 0.00000 2.05014 R10 2.58295 -0.00053 -0.00010 -0.00025 -0.00035 2.58260 R11 2.05021 -0.00001 -0.00003 -0.00001 -0.00004 2.05017 R12 4.01133 -0.00057 -0.00005 -0.00205 -0.00218 4.00915 R13 8.96934 0.00017 0.00245 -0.00162 0.00089 8.97024 R14 8.19313 -0.00019 -0.00214 0.00306 0.00094 8.19407 R15 10.09398 0.00043 -0.01751 0.02740 0.00990 10.10388 R16 4.95859 0.00070 0.00244 0.00043 0.00280 4.96139 R17 5.44396 -0.00038 -0.00621 0.00597 -0.00025 5.44371 R18 5.18607 0.00089 0.00303 0.00255 0.00558 5.19165 R19 4.92433 -0.00067 -0.00084 -0.00111 -0.00195 4.92238 A1 2.12623 -0.00018 -0.00045 -0.00002 -0.00047 2.12576 A2 2.12208 0.00006 0.00023 -0.00010 0.00013 2.12221 A3 2.03487 0.00012 0.00022 0.00013 0.00035 2.03522 A4 2.07843 -0.00003 -0.00001 0.00005 0.00004 2.07847 A5 2.08598 0.00001 0.00009 -0.00016 -0.00007 2.08591 A6 2.11877 0.00002 -0.00008 0.00011 0.00003 2.11881 A7 2.07505 0.00000 0.00021 -0.00007 0.00014 2.07519 A8 2.10404 0.00000 -0.00014 0.00008 -0.00006 2.10397 A9 2.10410 0.00000 -0.00007 0.00000 -0.00008 2.10402 A10 2.08220 -0.00008 -0.00009 -0.00002 -0.00011 2.08209 A11 2.11933 0.00006 0.00001 0.00013 0.00014 2.11947 A12 2.08165 0.00002 0.00008 -0.00011 -0.00003 2.08163 A13 2.12116 -0.00010 -0.00042 0.00012 -0.00031 2.12086 A14 2.12770 0.00000 0.00002 -0.00015 -0.00013 2.12757 A15 2.03432 0.00010 0.00040 0.00003 0.00043 2.03476 A16 2.08329 0.00039 0.00076 -0.00005 0.00071 2.08401 A17 2.14452 -0.00002 0.00100 -0.00057 0.00042 2.14494 A18 2.15480 -0.00026 -0.00051 -0.00028 -0.00078 2.15402 A19 2.76224 -0.00015 -0.00022 0.00006 -0.00016 2.76209 A20 3.01601 0.00027 -0.00091 0.00203 0.00111 3.01712 A21 2.05536 -0.00037 -0.00176 0.00062 -0.00112 2.05424 A22 2.04509 -0.00013 -0.00025 0.00033 0.00007 2.04516 A23 1.43764 -0.00023 -0.00054 -0.00002 -0.00055 1.43709 A24 0.93277 -0.00011 -0.00167 0.00207 0.00040 0.93317 A25 1.12263 -0.00026 -0.00011 -0.00146 -0.00155 1.12108 A26 1.11232 -0.00001 0.00142 -0.00175 -0.00033 1.11199 A27 2.14236 0.00013 -0.00411 0.00607 0.00197 2.14433 A28 3.17137 -0.00024 0.00319 -0.00529 -0.00210 3.16927 A29 3.13956 0.00021 0.00002 0.00040 0.00043 3.13999 D1 0.00042 -0.00002 -0.00027 -0.00007 -0.00034 0.00008 D2 -3.14154 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D3 -3.14119 -0.00001 -0.00023 -0.00008 -0.00031 -3.14150 D4 0.00003 0.00001 0.00004 -0.00002 0.00002 0.00005 D5 -0.00028 0.00000 0.00004 0.00008 0.00012 -0.00016 D6 3.13526 0.00043 0.00483 0.00060 0.00542 3.14068 D7 -3.13933 -0.00023 -0.00210 -0.00011 -0.00220 -3.14153 D8 -3.13433 -0.00012 -0.00232 0.00006 -0.00226 -3.13659 D9 -0.02802 -0.00003 -0.00061 0.00007 -0.00054 -0.02856 D10 3.14133 0.00000 0.00001 0.00008 0.00009 3.14142 D11 -0.00632 0.00043 0.00480 0.00060 0.00539 -0.00093 D12 0.00228 -0.00023 -0.00213 -0.00010 -0.00223 0.00005 D13 0.00727 -0.00013 -0.00235 0.00006 -0.00229 0.00499 D14 3.11358 -0.00003 -0.00064 0.00007 -0.00057 3.11301 D15 -0.00030 0.00002 0.00029 0.00003 0.00032 0.00003 D16 3.14133 0.00002 0.00022 0.00004 0.00026 3.14158 D17 -3.14151 0.00000 0.00001 -0.00002 -0.00001 -3.14152 D18 0.00011 0.00000 -0.00006 -0.00002 -0.00008 0.00003 D19 0.00004 -0.00001 -0.00010 0.00001 -0.00009 -0.00006 D20 -3.14153 -0.00001 -0.00018 0.00000 -0.00017 3.14148 D21 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14157 D22 0.00003 -0.00001 -0.00011 0.00000 -0.00011 -0.00008 D23 0.00011 -0.00001 -0.00012 -0.00001 -0.00013 -0.00002 D24 -3.14144 -0.00002 -0.00028 -0.00002 -0.00030 3.14144 D25 -3.14150 0.00000 -0.00005 -0.00001 -0.00005 -3.14156 D26 0.00013 -0.00002 -0.00020 -0.00002 -0.00022 -0.00010 D27 0.00000 0.00001 0.00015 -0.00003 0.00012 0.00013 D28 -3.13584 -0.00040 -0.00438 -0.00052 -0.00491 -3.14075 D29 3.13922 0.00022 0.00216 0.00014 0.00230 3.14151 D30 3.13878 0.00006 0.00104 -0.00003 0.00101 3.13979 D31 3.13727 0.00001 0.00001 0.00004 0.00006 3.13733 D32 3.14156 0.00002 0.00030 -0.00002 0.00028 -3.14134 D33 0.00571 -0.00039 -0.00423 -0.00051 -0.00475 0.00097 D34 -0.00241 0.00024 0.00231 0.00015 0.00246 0.00005 D35 -0.00285 0.00007 0.00118 -0.00002 0.00117 -0.00168 D36 -0.00436 0.00002 0.00016 0.00005 0.00022 -0.00414 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.020262 0.001800 NO RMS Displacement 0.003046 0.001200 NO Predicted change in Energy=-1.410276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006111 -0.000818 -0.024768 2 6 0 -0.006365 -0.000372 1.376738 3 6 0 1.223498 0.000449 2.061211 4 6 0 2.416650 0.000829 1.315574 5 6 0 2.350439 0.000315 -0.084460 6 7 0 1.152931 -0.000572 -0.743030 7 1 0 1.251003 0.000817 3.147131 8 1 0 -0.929123 -0.001363 -0.592700 9 1 0 -0.950703 -0.000624 1.911094 10 1 0 3.387039 0.001566 1.800677 11 1 0 3.243372 0.000719 -0.700648 12 79 0 1.194007 -0.002853 -2.864180 13 79 0 1.287932 -0.001787 -5.487954 14 79 0 3.730297 0.007411 -4.230006 15 79 0 6.012087 0.019668 -2.973688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401506 0.000000 3 C 2.421415 1.407504 0.000000 4 C 2.768806 2.423787 1.406978 0.000000 5 C 2.357306 2.773017 2.423614 1.401599 0.000000 6 N 1.363554 2.416068 2.805129 2.415541 1.366653 7 H 3.411933 2.171467 1.086268 2.171021 3.413494 8 H 1.083742 2.174895 3.417166 3.851715 3.318710 9 H 2.154023 1.085039 2.179377 3.419606 3.857431 10 H 3.853015 3.419784 2.179172 1.084888 2.151345 11 H 3.319030 3.856984 3.421661 2.179133 1.084905 12 Au 3.082620 4.407525 4.925481 4.354907 3.010679 13 Au 5.614352 6.985642 7.549441 6.896521 5.506966 14 Au 5.625374 6.737825 6.772260 5.699050 4.369166 15 Au 6.701884 7.426195 6.948465 5.596900 4.664298 6 7 8 9 10 6 N 0.000000 7 H 3.891398 0.000000 8 H 2.087474 4.328891 0.000000 9 H 3.386687 2.524936 2.503887 0.000000 10 H 3.385512 2.524993 4.935333 4.339148 0.000000 11 H 2.090871 4.333006 4.173892 4.940796 2.505448 12 Au 2.121549 6.011583 3.109228 5.234790 5.154639 13 Au 4.746844 8.635165 5.373904 7.730291 7.584880 14 Au 4.336113 7.782615 5.911029 7.721718 6.040447 15 Au 5.346741 7.754528 7.338251 8.505407 5.448464 11 12 13 14 15 11 H 0.000000 12 Au 2.980064 0.000000 13 Au 5.171271 2.625455 0.000000 14 Au 3.562795 2.880687 2.747301 0.000000 15 Au 3.582297 4.819377 5.351600 2.604813 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2055825 0.1464633 0.0855295 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 904.6040432536 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11552. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228331381 A.U. after 10 cycles Convg = 0.2721D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2571 LenP2D= 11552. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043777 -0.000001608 -0.000609247 2 6 0.000013083 0.000011052 0.000087178 3 6 0.000045350 -0.000001792 -0.000027785 4 6 -0.000009991 0.000008474 0.000209776 5 6 -0.000192033 0.000005936 -0.000689033 6 7 -0.000154213 -0.000050579 0.000897370 7 1 -0.000006204 -0.000000857 -0.000002162 8 1 0.000006111 -0.000006513 0.000010846 9 1 -0.000010762 0.000000061 0.000011708 10 1 0.000009421 -0.000000481 0.000000323 11 1 0.000006425 -0.000001492 0.000026927 12 79 0.000374025 0.000059493 0.000568516 13 79 -0.000497590 -0.000030031 -0.000949155 14 79 0.000497197 0.000019634 0.000982275 15 79 -0.000037042 -0.000011296 -0.000517538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982275 RMS 0.000328988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000598915 RMS 0.000153620 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.50D+00 RLast= 1.74D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00313 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02206 0.02881 0.04804 0.07016 0.07679 Eigenvalues --- 0.09035 0.09877 0.12065 0.15999 0.16000 Eigenvalues --- 0.16001 0.16030 0.16053 0.16777 0.21996 Eigenvalues --- 0.22016 0.23446 0.24366 0.35217 0.35250 Eigenvalues --- 0.35350 0.35359 0.35388 0.41049 0.41361 Eigenvalues --- 0.44506 0.45134 0.50492 0.519881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19382520D-05. Quartic linear search produced a step of 1.01654. Iteration 1 RMS(Cart)= 0.01250461 RMS(Int)= 0.00011829 Iteration 2 RMS(Cart)= 0.00010821 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64846 0.00011 0.00005 -0.00004 0.00001 2.64848 R2 2.57674 -0.00026 -0.00023 0.00022 -0.00002 2.57673 R3 2.04798 -0.00001 -0.00005 0.00002 -0.00003 2.04795 R4 2.65980 0.00004 0.00012 0.00012 0.00024 2.66004 R5 2.05043 0.00001 0.00001 0.00003 0.00004 2.05046 R6 2.65880 -0.00002 -0.00004 -0.00009 -0.00013 2.65868 R7 2.05275 0.00000 -0.00002 -0.00002 -0.00004 2.05271 R8 2.64864 0.00017 0.00017 0.00026 0.00043 2.64906 R9 2.05014 0.00001 0.00000 0.00001 0.00001 2.05015 R10 2.58260 -0.00040 -0.00036 -0.00068 -0.00103 2.58157 R11 2.05017 -0.00001 -0.00004 -0.00005 -0.00009 2.05008 R12 4.00915 -0.00030 -0.00222 0.00024 -0.00190 4.00724 R13 8.97024 0.00017 0.00091 -0.00020 0.00062 8.97085 R14 8.19407 -0.00020 0.00095 0.01105 0.01204 8.20611 R15 10.10388 0.00041 0.01006 0.08652 0.09653 10.20040 R16 4.96139 0.00046 0.00285 -0.00039 0.00253 4.96392 R17 5.44371 -0.00036 -0.00025 0.01414 0.01392 5.45762 R18 5.19165 0.00060 0.00567 0.00716 0.01285 5.20450 R19 4.92238 -0.00050 -0.00198 -0.00102 -0.00296 4.91943 A1 2.12576 -0.00012 -0.00048 0.00014 -0.00034 2.12542 A2 2.12221 0.00005 0.00013 -0.00017 -0.00004 2.12217 A3 2.03522 0.00007 0.00035 0.00003 0.00039 2.03560 A4 2.07847 -0.00003 0.00004 0.00004 0.00008 2.07855 A5 2.08591 0.00002 -0.00007 -0.00015 -0.00022 2.08569 A6 2.11881 0.00001 0.00003 0.00011 0.00014 2.11895 A7 2.07519 0.00000 0.00014 -0.00019 -0.00005 2.07514 A8 2.10397 0.00000 -0.00006 0.00010 0.00004 2.10401 A9 2.10402 0.00000 -0.00008 0.00008 0.00001 2.10403 A10 2.08209 -0.00005 -0.00011 -0.00006 -0.00018 2.08191 A11 2.11947 0.00003 0.00014 0.00017 0.00031 2.11978 A12 2.08163 0.00002 -0.00003 -0.00011 -0.00014 2.08149 A13 2.12086 -0.00007 -0.00031 0.00036 0.00005 2.12091 A14 2.12757 0.00001 -0.00013 -0.00029 -0.00042 2.12715 A15 2.03476 0.00006 0.00044 -0.00007 0.00037 2.03512 A16 2.08401 0.00027 0.00073 -0.00030 0.00043 2.08443 A17 2.14494 -0.00004 0.00043 -0.00132 -0.00086 2.14407 A18 2.15402 -0.00020 -0.00079 -0.00078 -0.00157 2.15245 A19 2.76209 -0.00013 -0.00016 -0.00011 -0.00026 2.76183 A20 3.01712 0.00023 0.00113 0.00639 0.00756 3.02469 A21 2.05424 -0.00023 -0.00114 0.00161 0.00043 2.05467 A22 2.04516 -0.00007 0.00007 0.00108 0.00114 2.04630 A23 1.43709 -0.00014 -0.00056 0.00040 -0.00017 1.43692 A24 0.93317 -0.00004 0.00040 0.00668 0.00713 0.94030 A25 1.12108 -0.00019 -0.00158 -0.00506 -0.00671 1.11437 A26 1.11199 -0.00003 -0.00033 -0.00561 -0.00598 1.10601 A27 2.14433 0.00016 0.00200 0.01919 0.02127 2.16559 A28 3.16927 -0.00024 -0.00213 -0.01693 -0.01915 3.15012 A29 3.13999 0.00005 0.00043 0.00104 0.00147 3.14146 D1 0.00008 0.00000 -0.00035 0.00007 -0.00028 -0.00020 D2 -3.14156 0.00000 -0.00001 -0.00004 -0.00006 3.14157 D3 -3.14150 0.00000 -0.00032 0.00004 -0.00028 3.14141 D4 0.00005 0.00000 0.00002 -0.00007 -0.00005 0.00000 D5 -0.00016 0.00000 0.00012 0.00004 0.00016 0.00000 D6 3.14068 0.00005 0.00551 -0.00117 0.00433 -3.13817 D7 -3.14153 -0.00003 -0.00224 0.00093 -0.00130 3.14035 D8 -3.13659 -0.00001 -0.00229 0.00147 -0.00083 -3.13742 D9 -0.02856 0.00000 -0.00055 0.00051 -0.00004 -0.02860 D10 3.14142 0.00000 0.00009 0.00006 0.00016 3.14158 D11 -0.00093 0.00005 0.00548 -0.00115 0.00433 0.00341 D12 0.00005 -0.00003 -0.00227 0.00096 -0.00131 -0.00126 D13 0.00499 -0.00001 -0.00232 0.00150 -0.00083 0.00416 D14 3.11301 0.00000 -0.00058 0.00054 -0.00004 3.11297 D15 0.00003 0.00000 0.00033 -0.00012 0.00021 0.00023 D16 3.14158 0.00000 0.00026 -0.00009 0.00017 -3.14143 D17 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D18 0.00003 0.00000 -0.00008 0.00002 -0.00006 -0.00002 D19 -0.00006 0.00000 -0.00010 0.00007 -0.00002 -0.00008 D20 3.14148 0.00000 -0.00018 0.00012 -0.00006 3.14142 D21 3.14157 0.00000 -0.00003 0.00004 0.00001 3.14159 D22 -0.00008 0.00000 -0.00011 0.00008 -0.00003 -0.00010 D23 -0.00002 0.00000 -0.00013 0.00003 -0.00010 -0.00012 D24 3.14144 0.00000 -0.00031 0.00009 -0.00022 3.14123 D25 -3.14156 0.00000 -0.00005 -0.00001 -0.00006 3.14157 D26 -0.00010 0.00000 -0.00023 0.00005 -0.00018 -0.00027 D27 0.00013 0.00000 0.00012 -0.00009 0.00004 0.00016 D28 -3.14075 -0.00005 -0.00499 0.00106 -0.00393 3.13851 D29 3.14151 0.00003 0.00234 -0.00093 0.00141 -3.14026 D30 3.13979 0.00000 0.00102 -0.00062 0.00040 3.14019 D31 3.13733 0.00001 0.00006 0.00023 0.00029 3.13762 D32 -3.14134 0.00000 0.00029 -0.00014 0.00014 -3.14120 D33 0.00097 -0.00005 -0.00483 0.00101 -0.00382 -0.00285 D34 0.00005 0.00003 0.00250 -0.00099 0.00152 0.00156 D35 -0.00168 0.00000 0.00119 -0.00068 0.00051 -0.00117 D36 -0.00414 0.00001 0.00022 0.00017 0.00040 -0.00374 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.087776 0.001800 NO RMS Displacement 0.012552 0.001200 NO Predicted change in Energy=-2.833506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008514 -0.001026 -0.023192 2 6 0 -0.010676 -0.000690 1.378319 3 6 0 1.218309 -0.000052 2.064628 4 6 0 2.412443 0.000516 1.320693 5 6 0 2.347931 0.000336 -0.079646 6 7 0 1.151741 -0.000519 -0.739476 7 1 0 1.244291 0.000070 3.150565 8 1 0 -0.930766 -0.001685 -0.592331 9 1 0 -0.955875 -0.001097 1.911188 10 1 0 3.382311 0.001179 1.806851 11 1 0 3.241833 0.001093 -0.694342 12 79 0 1.194573 0.005095 -2.859577 13 79 0 1.287378 -0.006516 -5.484704 14 79 0 3.737930 0.006879 -4.227849 15 79 0 6.044045 0.019801 -3.020137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401513 0.000000 3 C 2.421588 1.407631 0.000000 4 C 2.768947 2.423805 1.406910 0.000000 5 C 2.357122 2.772849 2.423625 1.401824 0.000000 6 N 1.363546 2.415838 2.804895 2.415299 1.366107 7 H 3.412075 2.171589 1.086247 2.170947 3.413544 8 H 1.083728 2.174862 3.417302 3.851845 3.318539 9 H 2.153908 1.085058 2.179592 3.419686 3.857273 10 H 3.853150 3.419943 2.179302 1.084894 2.151468 11 H 3.318916 3.856779 3.421487 2.179049 1.084856 12 Au 3.080996 4.405953 4.924266 4.354066 3.009697 13 Au 5.613153 6.984702 7.549651 6.897772 5.508128 14 Au 5.631611 6.743977 6.778186 5.704671 4.374898 15 Au 6.753931 7.483748 7.010204 5.659657 4.723148 6 7 8 9 10 6 N 0.000000 7 H 3.891142 0.000000 8 H 2.087699 4.328989 0.000000 9 H 3.386454 2.525230 2.503645 0.000000 10 H 3.385148 2.525213 4.935455 4.339442 0.000000 11 H 2.090580 4.332838 4.173846 4.940602 2.505135 12 Au 2.120541 6.010350 3.107655 5.233036 5.153811 13 Au 4.747170 8.635379 5.371732 7.728612 7.586540 14 Au 4.342484 7.788406 5.917245 7.727849 6.045172 15 Au 5.397820 7.817646 7.385303 8.562551 5.512258 11 12 13 14 15 11 H 0.000000 12 Au 2.979854 0.000000 13 Au 5.173734 2.626793 0.000000 14 Au 3.568167 2.888050 2.754100 0.000000 15 Au 3.641712 4.852152 5.357300 2.603249 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2060788 0.1447813 0.0850381 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 903.2183480869 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2569 LenP2D= 11535. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228372999 A.U. after 10 cycles Convg = 0.5526D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2569 LenP2D= 11535. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004681 -0.000017521 -0.000421424 2 6 0.000022142 -0.000045952 0.000079654 3 6 -0.000022130 0.000010289 -0.000054927 4 6 0.000015763 -0.000025917 0.000042645 5 6 0.000104695 -0.000014528 -0.000293827 6 7 -0.000410631 0.000236725 0.000774936 7 1 -0.000013893 0.000006396 0.000009747 8 1 0.000023573 0.000009138 -0.000020962 9 1 0.000013851 0.000001535 0.000031080 10 1 -0.000009820 -0.000001178 0.000025193 11 1 -0.000029477 -0.000001149 0.000016276 12 79 0.000669262 -0.000251816 -0.000215857 13 79 -0.000014139 0.000080644 -0.000253572 14 79 -0.000396144 0.000020762 0.000636056 15 79 0.000051629 -0.000007428 -0.000355019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774936 RMS 0.000232855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000647300 RMS 0.000122135 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 Trust test= 1.47D+00 RLast= 1.05D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00147 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02207 0.02847 0.04468 0.06950 0.07161 Eigenvalues --- 0.09467 0.10526 0.13858 0.15999 0.16000 Eigenvalues --- 0.16005 0.16042 0.16098 0.16810 0.21995 Eigenvalues --- 0.22022 0.24007 0.24321 0.35217 0.35258 Eigenvalues --- 0.35350 0.35359 0.35391 0.41052 0.41355 Eigenvalues --- 0.44523 0.45133 0.50507 0.522241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.59601073D-05. Quartic linear search produced a step of 0.92886. Iteration 1 RMS(Cart)= 0.02249443 RMS(Int)= 0.00039479 Iteration 2 RMS(Cart)= 0.00036850 RMS(Int)= 0.00008654 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64848 0.00008 0.00001 -0.00002 -0.00001 2.64847 R2 2.57673 -0.00023 -0.00001 0.00004 0.00003 2.57676 R3 2.04795 -0.00001 -0.00003 0.00001 -0.00001 2.04794 R4 2.66004 -0.00002 0.00022 -0.00007 0.00015 2.66019 R5 2.05046 0.00000 0.00003 -0.00001 0.00003 2.05049 R6 2.65868 0.00001 -0.00012 0.00001 -0.00011 2.65856 R7 2.05271 0.00001 -0.00004 0.00002 -0.00001 2.05270 R8 2.64906 0.00005 0.00040 -0.00001 0.00038 2.64945 R9 2.05015 0.00000 0.00001 0.00000 0.00001 2.05016 R10 2.58157 -0.00006 -0.00096 0.00004 -0.00092 2.58064 R11 2.05008 -0.00003 -0.00008 -0.00017 -0.00026 2.04982 R12 4.00724 -0.00001 -0.00177 0.00174 -0.00004 4.00720 R13 8.97085 0.00011 0.00057 -0.00223 -0.00176 8.96909 R14 8.20611 -0.00011 0.01118 0.00927 0.02064 8.22675 R15 10.20040 0.00032 0.08966 0.08297 0.17238 10.37278 R16 4.96392 0.00010 0.00235 -0.00417 -0.00182 4.96210 R17 5.45762 -0.00065 0.01293 0.00610 0.01911 5.47674 R18 5.20450 0.00004 0.01194 -0.00139 0.01062 5.21511 R19 4.91943 -0.00028 -0.00275 0.00042 -0.00211 4.91732 A1 2.12542 -0.00008 -0.00032 0.00011 -0.00020 2.12522 A2 2.12217 0.00007 -0.00004 0.00018 0.00014 2.12231 A3 2.03560 0.00001 0.00036 -0.00030 0.00006 2.03566 A4 2.07855 -0.00002 0.00008 -0.00003 0.00004 2.07859 A5 2.08569 0.00005 -0.00021 0.00020 -0.00001 2.08568 A6 2.11895 -0.00003 0.00013 -0.00017 -0.00004 2.11891 A7 2.07514 0.00004 -0.00004 0.00004 0.00000 2.07514 A8 2.10401 -0.00003 0.00004 -0.00010 -0.00006 2.10395 A9 2.10403 -0.00001 0.00001 0.00005 0.00006 2.10409 A10 2.08191 -0.00004 -0.00016 -0.00008 -0.00025 2.08167 A11 2.11978 -0.00001 0.00029 -0.00013 0.00016 2.11994 A12 2.08149 0.00004 -0.00013 0.00021 0.00009 2.08157 A13 2.12091 -0.00009 0.00005 0.00015 0.00020 2.12111 A14 2.12715 0.00005 -0.00039 0.00005 -0.00033 2.12682 A15 2.03512 0.00004 0.00034 -0.00020 0.00013 2.03526 A16 2.08443 0.00018 0.00040 -0.00019 0.00020 2.08464 A17 2.14407 0.00002 -0.00080 -0.00045 -0.00117 2.14291 A18 2.15245 -0.00014 -0.00146 -0.00062 -0.00203 2.15042 A19 2.76183 -0.00014 -0.00024 -0.00086 -0.00106 2.76077 A20 3.02469 0.00020 0.00702 0.00684 0.01403 3.03872 A21 2.05467 -0.00020 0.00040 0.00065 0.00097 2.05564 A22 2.04630 -0.00004 0.00106 0.00081 0.00183 2.04813 A23 1.43692 -0.00005 -0.00016 0.00105 0.00085 1.43777 A24 0.94030 0.00001 0.00662 0.00702 0.01382 0.95412 A25 1.11437 -0.00022 -0.00623 -0.00637 -0.01285 1.10152 A26 1.10601 -0.00006 -0.00556 -0.00622 -0.01199 1.09401 A27 2.16559 0.00010 0.01975 0.01852 0.03864 2.20423 A28 3.15012 -0.00019 -0.01779 -0.01711 -0.03526 3.11486 A29 3.14146 -0.00008 0.00136 0.00065 0.00201 3.14346 D1 -0.00020 0.00001 -0.00026 0.00025 0.00000 -0.00021 D2 3.14157 0.00000 -0.00005 0.00000 -0.00005 3.14152 D3 3.14141 0.00001 -0.00026 0.00020 -0.00005 3.14136 D4 0.00000 0.00000 -0.00005 -0.00005 -0.00010 -0.00010 D5 0.00000 0.00000 0.00015 -0.00001 0.00013 0.00014 D6 -3.13817 -0.00023 0.00403 -0.00528 -0.00125 -3.13942 D7 3.14035 0.00012 -0.00121 0.00257 0.00136 -3.14148 D8 -3.13742 0.00007 -0.00077 0.00306 0.00230 -3.13512 D9 -0.02860 0.00002 -0.00004 0.00075 0.00071 -0.02789 D10 3.14158 0.00000 0.00014 0.00004 0.00018 -3.14143 D11 0.00341 -0.00023 0.00402 -0.00523 -0.00121 0.00220 D12 -0.00126 0.00012 -0.00121 0.00262 0.00140 0.00014 D13 0.00416 0.00007 -0.00077 0.00311 0.00234 0.00650 D14 3.11297 0.00002 -0.00004 0.00079 0.00076 3.11373 D15 0.00023 -0.00001 0.00019 -0.00030 -0.00011 0.00012 D16 -3.14143 -0.00001 0.00016 -0.00022 -0.00006 -3.14149 D17 -3.14154 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D18 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00003 D19 -0.00008 0.00001 -0.00002 0.00012 0.00010 0.00002 D20 3.14142 0.00001 -0.00006 0.00020 0.00014 3.14156 D21 3.14159 0.00000 0.00001 0.00003 0.00005 -3.14155 D22 -0.00010 0.00000 -0.00002 0.00011 0.00009 -0.00001 D23 -0.00012 0.00000 -0.00010 0.00012 0.00003 -0.00009 D24 3.14123 0.00001 -0.00020 0.00032 0.00012 3.14135 D25 3.14157 0.00000 -0.00006 0.00005 -0.00001 3.14155 D26 -0.00027 0.00001 -0.00016 0.00024 0.00008 -0.00019 D27 0.00016 -0.00001 0.00003 -0.00018 -0.00014 0.00002 D28 3.13851 0.00021 -0.00365 0.00482 0.00117 3.13968 D29 -3.14026 -0.00012 0.00131 -0.00260 -0.00129 -3.14155 D30 3.14019 -0.00003 0.00037 -0.00133 -0.00096 3.13923 D31 3.13762 0.00000 0.00027 0.00019 0.00046 3.13808 D32 -3.14120 -0.00001 0.00013 -0.00037 -0.00023 -3.14143 D33 -0.00285 0.00021 -0.00355 0.00463 0.00108 -0.00177 D34 0.00156 -0.00013 0.00141 -0.00279 -0.00138 0.00018 D35 -0.00117 -0.00004 0.00047 -0.00152 -0.00105 -0.00222 D36 -0.00374 -0.00001 0.00037 0.00000 0.00037 -0.00337 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.164122 0.001800 NO RMS Displacement 0.022672 0.001200 NO Predicted change in Energy=-2.919013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012481 -0.001632 -0.020224 2 6 0 -0.018557 -0.000729 1.381273 3 6 0 1.208548 0.000555 2.071105 4 6 0 2.404737 0.001042 1.330592 5 6 0 2.343843 0.000267 -0.070111 6 7 0 1.149926 -0.001061 -0.733039 7 1 0 1.231385 0.001178 3.157105 8 1 0 -0.933054 -0.002846 -0.592061 9 1 0 -0.965256 -0.001158 1.911501 10 1 0 3.373305 0.002056 1.819345 11 1 0 3.239426 0.000828 -0.682114 12 79 0 1.196628 0.001474 -2.853044 13 79 0 1.290082 -0.003568 -5.477207 14 79 0 3.749396 0.009461 -4.225146 15 79 0 6.099024 0.017517 -3.106987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401510 0.000000 3 C 2.421688 1.407713 0.000000 4 C 2.769053 2.423824 1.406851 0.000000 5 C 2.356853 2.772626 2.423573 1.402027 0.000000 6 N 1.363560 2.415713 2.804757 2.415187 1.365618 7 H 3.412129 2.171621 1.086240 2.170923 3.413574 8 H 1.083723 2.174939 3.417444 3.851942 3.318207 9 H 2.153913 1.085072 2.179655 3.419695 3.857062 10 H 3.853255 3.420035 2.179348 1.084898 2.151706 11 H 3.318584 3.856426 3.421211 2.178920 1.084719 12 Au 3.080069 4.405238 4.924164 4.354577 3.010120 13 Au 5.610289 6.982213 7.548754 6.898450 5.508821 14 Au 5.642093 6.754962 6.789607 5.716153 4.386340 15 Au 6.846822 7.587464 7.122477 5.774092 4.829523 6 7 8 9 10 6 N 0.000000 7 H 3.890998 0.000000 8 H 2.087746 4.329095 0.000000 9 H 3.386383 2.525226 2.503770 0.000000 10 H 3.384980 2.525357 4.935548 4.339541 0.000000 11 H 2.090121 4.332647 4.173453 4.940262 2.505039 12 Au 2.120521 6.010250 3.106060 5.232078 5.154527 13 Au 4.746239 8.634513 5.367214 7.725255 7.588117 14 Au 4.353408 7.799877 5.926617 7.738636 6.056185 15 Au 5.489038 7.933034 7.468292 8.665427 5.630145 11 12 13 14 15 11 H 0.000000 12 Au 2.980933 0.000000 13 Au 5.176184 2.625831 0.000000 14 Au 3.579556 2.898163 2.759719 0.000000 15 Au 3.749345 4.908995 5.361372 2.602133 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2073777 0.1419042 0.0842523 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 901.0369071280 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2565 LenP2D= 11504. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228410914 A.U. after 10 cycles Convg = 0.8278D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2565 LenP2D= 11504. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027908 -0.000008506 -0.000327442 2 6 0.000030004 -0.000027038 0.000079659 3 6 -0.000080277 0.000005659 -0.000053348 4 6 0.000039575 -0.000013807 -0.000107468 5 6 0.000320867 -0.000006187 0.000029791 6 7 -0.000623089 0.000104493 0.000638990 7 1 -0.000010403 0.000003216 0.000011244 8 1 0.000023904 0.000010333 -0.000026781 9 1 0.000025444 0.000000343 0.000030499 10 1 -0.000020971 0.000001052 0.000035867 11 1 -0.000048708 0.000002465 0.000004036 12 79 0.001052079 -0.000109753 -0.000595366 13 79 0.000321568 0.000046504 0.000148521 14 79 -0.001041256 -0.000018698 0.000320666 15 79 -0.000016645 0.000009922 -0.000188867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052079 RMS 0.000293704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000986468 RMS 0.000139567 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 Trust test= 1.30D+00 RLast= 1.85D-01 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00115 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02198 Eigenvalues --- 0.02207 0.02724 0.04208 0.06917 0.07043 Eigenvalues --- 0.09469 0.10551 0.15150 0.16000 0.16000 Eigenvalues --- 0.16006 0.16044 0.16187 0.16864 0.21994 Eigenvalues --- 0.22025 0.23773 0.24324 0.35217 0.35261 Eigenvalues --- 0.35350 0.35359 0.35393 0.41052 0.41349 Eigenvalues --- 0.44565 0.45122 0.50431 0.525351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29936266D-05. Quartic linear search produced a step of 0.34807. Iteration 1 RMS(Cart)= 0.01034968 RMS(Int)= 0.00008992 Iteration 2 RMS(Cart)= 0.00007905 RMS(Int)= 0.00003732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64847 0.00007 0.00000 0.00015 0.00015 2.64862 R2 2.57676 -0.00021 0.00001 -0.00034 -0.00033 2.57643 R3 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R4 2.66019 -0.00005 0.00005 -0.00005 0.00000 2.66020 R5 2.05049 -0.00001 0.00001 -0.00001 0.00000 2.05049 R6 2.65856 0.00005 -0.00004 0.00008 0.00004 2.65860 R7 2.05270 0.00001 0.00000 0.00002 0.00001 2.05271 R8 2.64945 -0.00007 0.00013 -0.00009 0.00004 2.64949 R9 2.05016 0.00000 0.00000 0.00000 0.00001 2.05017 R10 2.58064 0.00019 -0.00032 0.00014 -0.00018 2.58046 R11 2.04982 -0.00004 -0.00009 -0.00009 -0.00018 2.04964 R12 4.00720 0.00009 -0.00001 0.00175 0.00173 4.00894 R13 8.96909 0.00005 -0.00061 0.00205 0.00140 8.97049 R14 8.22675 0.00006 0.00719 0.00174 0.00902 8.23577 R15 10.37278 0.00015 0.06000 0.01595 0.07584 10.44862 R16 4.96210 -0.00005 -0.00063 0.00020 -0.00044 4.96166 R17 5.47674 -0.00099 0.00665 -0.00663 0.00006 5.47679 R18 5.21511 -0.00035 0.00370 -0.00163 0.00210 5.21721 R19 4.91732 -0.00015 -0.00073 -0.00020 -0.00084 4.91648 A1 2.12522 -0.00006 -0.00007 -0.00021 -0.00028 2.12493 A2 2.12231 0.00006 0.00005 0.00019 0.00024 2.12255 A3 2.03566 0.00000 0.00002 0.00002 0.00004 2.03570 A4 2.07859 -0.00001 0.00002 -0.00004 -0.00003 2.07857 A5 2.08568 0.00005 0.00000 0.00020 0.00019 2.08587 A6 2.11891 -0.00004 -0.00001 -0.00015 -0.00017 2.11874 A7 2.07514 0.00006 0.00000 0.00017 0.00017 2.07531 A8 2.10395 -0.00004 -0.00002 -0.00010 -0.00012 2.10384 A9 2.10409 -0.00002 0.00002 -0.00007 -0.00005 2.10403 A10 2.08167 -0.00003 -0.00009 -0.00011 -0.00019 2.08147 A11 2.11994 -0.00003 0.00006 -0.00012 -0.00006 2.11988 A12 2.08157 0.00005 0.00003 0.00023 0.00026 2.08183 A13 2.12111 -0.00009 0.00007 -0.00018 -0.00011 2.12100 A14 2.12682 0.00007 -0.00012 0.00021 0.00009 2.12691 A15 2.03526 0.00002 0.00005 -0.00003 0.00002 2.03527 A16 2.08464 0.00012 0.00007 0.00037 0.00044 2.08508 A17 2.14291 0.00013 -0.00041 0.00114 0.00077 2.14368 A18 2.15042 -0.00011 -0.00071 -0.00062 -0.00131 2.14910 A19 2.76077 -0.00016 -0.00037 -0.00097 -0.00132 2.75946 A20 3.03872 0.00019 0.00488 0.00219 0.00715 3.04587 A21 2.05564 -0.00025 0.00034 -0.00151 -0.00121 2.05443 A22 2.04813 -0.00001 0.00064 0.00025 0.00087 2.04900 A23 1.43777 0.00004 0.00030 0.00060 0.00087 1.43864 A24 0.95412 0.00006 0.00481 0.00182 0.00671 0.96083 A25 1.10152 -0.00032 -0.00447 -0.00333 -0.00791 1.09360 A26 1.09401 -0.00008 -0.00417 -0.00157 -0.00584 1.08818 A27 2.20423 -0.00004 0.01345 0.00318 0.01679 2.22102 A28 3.11486 -0.00008 -0.01227 -0.00408 -0.01651 3.09835 A29 3.14346 -0.00006 0.00070 0.00002 0.00072 3.14418 D1 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D2 3.14152 0.00000 -0.00002 0.00000 -0.00002 3.14150 D3 3.14136 0.00000 -0.00002 0.00005 0.00003 3.14139 D4 -0.00010 0.00000 -0.00003 0.00000 -0.00004 -0.00013 D5 0.00014 0.00000 0.00005 -0.00003 0.00002 0.00015 D6 -3.13942 -0.00010 -0.00044 -0.00004 -0.00048 -3.13990 D7 -3.14148 0.00006 0.00047 0.00002 0.00049 -3.14099 D8 -3.13512 0.00001 0.00080 -0.00007 0.00073 -3.13439 D9 -0.02789 0.00000 0.00025 -0.00004 0.00021 -0.02768 D10 -3.14143 0.00000 0.00006 -0.00003 0.00003 -3.14140 D11 0.00220 -0.00010 -0.00042 -0.00004 -0.00046 0.00174 D12 0.00014 0.00006 0.00049 0.00002 0.00051 0.00065 D13 0.00650 0.00001 0.00081 -0.00007 0.00075 0.00725 D14 3.11373 0.00000 0.00026 -0.00004 0.00023 3.11395 D15 0.00012 -0.00001 -0.00004 -0.00004 -0.00008 0.00005 D16 -3.14149 0.00000 -0.00002 -0.00004 -0.00006 -3.14155 D17 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D18 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D19 0.00002 0.00000 0.00004 0.00001 0.00004 0.00006 D20 3.14156 0.00000 0.00005 -0.00001 0.00004 -3.14158 D21 -3.14155 0.00000 0.00002 0.00001 0.00002 -3.14153 D22 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 D23 -0.00009 0.00000 0.00001 0.00002 0.00002 -0.00007 D24 3.14135 0.00000 0.00004 0.00000 0.00004 3.14139 D25 3.14155 0.00000 0.00000 0.00003 0.00002 3.14157 D26 -0.00019 0.00000 0.00003 0.00002 0.00004 -0.00015 D27 0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00004 D28 3.13968 0.00009 0.00041 0.00001 0.00042 3.14009 D29 -3.14155 -0.00006 -0.00045 -0.00005 -0.00050 3.14113 D30 3.13923 -0.00001 -0.00033 0.00001 -0.00033 3.13890 D31 3.13808 0.00000 0.00016 0.00007 0.00023 3.13831 D32 -3.14143 -0.00001 -0.00008 0.00001 -0.00007 -3.14151 D33 -0.00177 0.00009 0.00038 0.00002 0.00040 -0.00137 D34 0.00018 -0.00006 -0.00048 -0.00004 -0.00052 -0.00034 D35 -0.00222 -0.00001 -0.00036 0.00002 -0.00035 -0.00257 D36 -0.00337 0.00000 0.00013 0.00008 0.00021 -0.00316 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.077199 0.001800 NO RMS Displacement 0.010391 0.001200 NO Predicted change in Energy=-9.115608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014177 -0.001885 -0.018946 2 6 0 -0.022303 -0.000808 1.382618 3 6 0 1.203812 0.000772 2.074212 4 6 0 2.401208 0.001279 1.335609 5 6 0 2.342292 0.000280 -0.065201 6 7 0 1.149325 -0.001258 -0.729641 7 1 0 1.224964 0.001588 3.160251 8 1 0 -0.933773 -0.003300 -0.592353 9 1 0 -0.969673 -0.001272 1.911643 10 1 0 3.368962 0.002477 1.825981 11 1 0 3.238605 0.000806 -0.675967 12 79 0 1.201381 0.000172 -2.850439 13 79 0 1.291559 -0.002376 -5.474488 14 79 0 3.753149 0.010380 -4.224451 15 79 0 6.121621 0.016528 -3.147838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401588 0.000000 3 C 2.421738 1.407715 0.000000 4 C 2.769280 2.423968 1.406873 0.000000 5 C 2.356924 2.772633 2.423474 1.402049 0.000000 6 N 1.363388 2.415440 2.804383 2.415052 1.365523 7 H 3.412151 2.171557 1.086246 2.170915 3.413498 8 H 1.083722 2.175154 3.417580 3.852163 3.318208 9 H 2.154100 1.085071 2.179558 3.419746 3.857076 10 H 3.853492 3.420126 2.179334 1.084903 2.151889 11 H 3.318475 3.856332 3.421092 2.178916 1.084625 12 Au 3.081386 4.406379 4.924652 4.354606 3.009855 13 Au 5.609624 6.981843 7.549210 6.899910 5.510392 14 Au 5.646164 6.759688 6.795025 5.722071 4.392036 15 Au 6.887549 7.633685 7.173208 5.826063 4.877114 6 7 8 9 10 6 N 0.000000 7 H 3.890629 0.000000 8 H 2.087618 4.329227 0.000000 9 H 3.386228 2.524968 2.504255 0.000000 10 H 3.384968 2.525273 4.935777 4.339482 0.000000 11 H 2.089970 4.332589 4.173218 4.940176 2.505343 12 Au 2.121437 6.010737 3.107707 5.233633 5.154350 13 Au 4.746978 8.634997 5.365383 7.724513 7.590288 14 Au 4.358179 7.805487 5.929550 7.743180 6.062623 15 Au 5.529170 7.985579 7.503965 8.711208 5.684735 11 12 13 14 15 11 H 0.000000 12 Au 2.979700 0.000000 13 Au 5.178494 2.625599 0.000000 14 Au 3.585608 2.898195 2.760830 0.000000 15 Au 3.797654 4.929248 5.361265 2.601691 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2080270 0.1407868 0.0839631 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 900.2215460724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2565 LenP2D= 11494. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228425340 A.U. after 10 cycles Convg = 0.4049D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2565 LenP2D= 11494. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014439 -0.000007393 -0.000239495 2 6 0.000033820 -0.000015748 0.000062068 3 6 -0.000092858 0.000002413 -0.000034572 4 6 0.000037186 -0.000008545 -0.000133805 5 6 0.000279998 -0.000002959 0.000207679 6 7 -0.000471270 0.000057142 0.000340683 7 1 -0.000007916 0.000001606 0.000008124 8 1 0.000017143 0.000009784 -0.000021471 9 1 0.000018001 -0.000000742 0.000016290 10 1 -0.000020963 0.000001321 0.000029222 11 1 -0.000028914 0.000003342 0.000002167 12 79 0.000951147 -0.000056590 -0.000513559 13 79 0.000388223 0.000033004 0.000243921 14 79 -0.001081572 -0.000032349 0.000138018 15 79 -0.000036464 0.000015715 -0.000105271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081572 RMS 0.000264332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000902337 RMS 0.000129998 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Trust test= 1.58D+00 RLast= 8.13D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00103 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02148 0.02169 0.02198 Eigenvalues --- 0.02207 0.02694 0.03731 0.06835 0.07168 Eigenvalues --- 0.09058 0.10409 0.11297 0.16000 0.16001 Eigenvalues --- 0.16005 0.16046 0.16067 0.16401 0.22000 Eigenvalues --- 0.22019 0.23610 0.24407 0.35217 0.35253 Eigenvalues --- 0.35350 0.35359 0.35390 0.41054 0.41392 Eigenvalues --- 0.44531 0.45152 0.50613 0.522641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25664839D-05. Quartic linear search produced a step of 1.25127. Iteration 1 RMS(Cart)= 0.01272995 RMS(Int)= 0.00012645 Iteration 2 RMS(Cart)= 0.00011969 RMS(Int)= 0.00003618 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64862 0.00004 0.00018 0.00012 0.00030 2.64892 R2 2.57643 -0.00015 -0.00041 -0.00034 -0.00074 2.57569 R3 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04793 R4 2.66020 -0.00006 0.00001 -0.00012 -0.00011 2.66008 R5 2.05049 -0.00001 0.00000 -0.00001 -0.00001 2.05048 R6 2.65860 0.00005 0.00005 0.00012 0.00017 2.65878 R7 2.05271 0.00001 0.00001 0.00001 0.00002 2.05273 R8 2.64949 -0.00009 0.00005 -0.00013 -0.00008 2.64941 R9 2.05017 0.00000 0.00001 0.00000 0.00001 2.05018 R10 2.58046 0.00025 -0.00023 0.00036 0.00013 2.58060 R11 2.04964 -0.00002 -0.00022 0.00000 -0.00023 2.04942 R12 4.00894 0.00005 0.00217 -0.00029 0.00190 4.01083 R13 8.97049 0.00000 0.00175 0.00085 0.00254 8.97303 R14 8.23577 0.00010 0.01128 -0.00182 0.00954 8.24531 R15 10.44862 0.00007 0.09489 -0.00761 0.08718 10.53580 R16 4.96166 -0.00005 -0.00055 0.00106 0.00053 4.96220 R17 5.47679 -0.00090 0.00007 -0.01024 -0.01013 5.46666 R18 5.21721 -0.00044 0.00263 -0.00446 -0.00181 5.21540 R19 4.91648 -0.00008 -0.00105 -0.00029 -0.00124 4.91524 A1 2.12493 -0.00002 -0.00035 -0.00012 -0.00048 2.12446 A2 2.12255 0.00004 0.00031 0.00012 0.00043 2.12298 A3 2.03570 -0.00001 0.00005 0.00000 0.00005 2.03575 A4 2.07857 0.00000 -0.00003 -0.00003 -0.00007 2.07850 A5 2.08587 0.00003 0.00024 0.00011 0.00035 2.08622 A6 2.11874 -0.00003 -0.00021 -0.00007 -0.00028 2.11846 A7 2.07531 0.00004 0.00021 0.00012 0.00034 2.07565 A8 2.10384 -0.00003 -0.00015 -0.00006 -0.00020 2.10363 A9 2.10403 -0.00002 -0.00007 -0.00006 -0.00013 2.10390 A10 2.08147 -0.00001 -0.00024 0.00000 -0.00024 2.08123 A11 2.11988 -0.00003 -0.00008 -0.00016 -0.00024 2.11964 A12 2.08183 0.00004 0.00032 0.00016 0.00048 2.08231 A13 2.12100 -0.00007 -0.00013 -0.00026 -0.00039 2.12061 A14 2.12691 0.00005 0.00011 0.00015 0.00027 2.12718 A15 2.03527 0.00002 0.00002 0.00010 0.00012 2.03539 A16 2.08508 0.00005 0.00055 0.00029 0.00084 2.08592 A17 2.14368 0.00011 0.00096 0.00132 0.00232 2.14600 A18 2.14910 -0.00011 -0.00164 -0.00064 -0.00226 2.14684 A19 2.75946 -0.00017 -0.00165 -0.00119 -0.00282 2.75664 A20 3.04587 0.00018 0.00895 0.00067 0.00969 3.05556 A21 2.05443 -0.00017 -0.00151 -0.00161 -0.00316 2.05127 A22 2.04900 0.00006 0.00109 0.00034 0.00142 2.05042 A23 1.43864 0.00011 0.00109 0.00090 0.00198 1.44062 A24 0.96083 0.00012 0.00839 0.00038 0.00884 0.96967 A25 1.09360 -0.00029 -0.00990 -0.00199 -0.01200 1.08160 A26 1.08818 -0.00007 -0.00730 -0.00004 -0.00743 1.08075 A27 2.22102 -0.00009 0.02101 -0.00235 0.01880 2.23982 A28 3.09835 -0.00003 -0.02065 0.00064 -0.02016 3.07819 A29 3.14418 -0.00005 0.00090 -0.00038 0.00052 3.14470 D1 -0.00016 0.00000 0.00006 0.00001 0.00007 -0.00009 D2 3.14150 0.00000 -0.00002 0.00003 0.00001 3.14151 D3 3.14139 0.00000 0.00004 0.00002 0.00006 3.14145 D4 -0.00013 0.00000 -0.00004 0.00005 0.00000 -0.00013 D5 0.00015 0.00000 0.00002 -0.00003 -0.00001 0.00015 D6 -3.13990 -0.00005 -0.00060 -0.00019 -0.00078 -3.14068 D7 -3.14099 0.00004 0.00062 -0.00006 0.00056 -3.14043 D8 -3.13439 -0.00001 0.00091 -0.00039 0.00052 -3.13387 D9 -0.02768 0.00000 0.00026 -0.00009 0.00017 -0.02751 D10 -3.14140 0.00000 0.00004 -0.00004 0.00000 -3.14139 D11 0.00174 -0.00005 -0.00058 -0.00020 -0.00077 0.00096 D12 0.00065 0.00004 0.00064 -0.00007 0.00057 0.00122 D13 0.00725 -0.00001 0.00093 -0.00040 0.00053 0.00778 D14 3.11395 0.00000 0.00028 -0.00011 0.00018 3.11413 D15 0.00005 0.00000 -0.00009 0.00002 -0.00007 -0.00003 D16 -3.14155 0.00000 -0.00007 0.00001 -0.00006 3.14158 D17 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14155 D18 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D19 0.00006 0.00000 0.00005 -0.00004 0.00002 0.00008 D20 -3.14158 0.00000 0.00005 -0.00002 0.00003 -3.14155 D21 -3.14153 0.00000 0.00003 -0.00003 0.00000 -3.14152 D22 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 D23 -0.00007 0.00000 0.00003 0.00002 0.00005 -0.00002 D24 3.14139 0.00000 0.00006 0.00003 0.00008 3.14147 D25 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14158 D26 -0.00015 0.00000 0.00005 0.00001 0.00006 -0.00008 D27 -0.00004 0.00000 -0.00007 0.00001 -0.00005 -0.00009 D28 3.14009 0.00005 0.00052 0.00017 0.00069 3.14078 D29 3.14113 -0.00004 -0.00063 0.00004 -0.00059 3.14054 D30 3.13890 0.00000 -0.00041 0.00014 -0.00027 3.13863 D31 3.13831 0.00000 0.00029 0.00003 0.00031 3.13862 D32 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14159 D33 -0.00137 0.00005 0.00050 0.00016 0.00066 -0.00072 D34 -0.00034 -0.00004 -0.00065 0.00004 -0.00062 -0.00096 D35 -0.00257 0.00000 -0.00044 0.00014 -0.00030 -0.00287 D36 -0.00316 0.00000 0.00026 0.00002 0.00028 -0.00288 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.096376 0.001800 NO RMS Displacement 0.012798 0.001200 NO Predicted change in Energy=-1.301148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015827 -0.002140 -0.017770 2 6 0 -0.026986 -0.000924 1.383933 3 6 0 1.197625 0.000993 2.078063 4 6 0 2.396892 0.001598 1.342326 5 6 0 2.341043 0.000379 -0.058570 6 7 0 1.149210 -0.001411 -0.725188 7 1 0 1.216281 0.001980 3.164161 8 1 0 -0.933931 -0.003759 -0.593557 9 1 0 -0.975310 -0.001487 1.911236 10 1 0 3.363337 0.003022 1.835280 11 1 0 3.238427 0.000895 -0.667547 12 79 0 1.211809 -0.001579 -2.846706 13 79 0 1.293269 -0.000769 -5.471323 14 79 0 3.755425 0.011198 -4.224511 15 79 0 6.145688 0.015387 -3.198838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401748 0.000000 3 C 2.421775 1.407655 0.000000 4 C 2.769673 2.424236 1.406965 0.000000 5 C 2.357225 2.772792 2.423346 1.402010 0.000000 6 N 1.362994 2.414918 2.803671 2.414815 1.365594 7 H 3.412153 2.171389 1.086258 2.170927 3.413369 8 H 1.083719 2.175552 3.417764 3.852538 3.318385 9 H 2.154454 1.085066 2.179332 3.419856 3.857245 10 H 3.853904 3.420236 2.179279 1.084906 2.152153 11 H 3.318493 3.856358 3.421002 2.178939 1.084506 12 Au 3.083824 4.408279 4.924791 4.353438 3.008134 13 Au 5.608474 6.981233 7.549993 6.902449 5.513232 14 Au 5.649708 6.764719 6.801830 5.730217 4.399507 15 Au 6.934247 7.687910 7.233894 5.888619 4.933238 6 7 8 9 10 6 N 0.000000 7 H 3.889929 0.000000 8 H 2.087297 4.329421 0.000000 9 H 3.385900 2.524461 2.505136 0.000000 10 H 3.385022 2.525030 4.936173 4.339314 0.000000 11 H 2.090013 4.332559 4.173017 4.940214 2.505943 12 Au 2.122441 6.010870 3.111412 5.236555 5.152677 13 Au 4.748321 8.635828 5.362185 7.723253 7.594185 14 Au 4.363230 7.812798 5.930776 7.747736 6.072468 15 Au 5.575304 8.049037 7.543796 8.764802 5.751867 11 12 13 14 15 11 H 0.000000 12 Au 2.975889 0.000000 13 Au 5.182654 2.625881 0.000000 14 Au 3.594355 2.892834 2.759872 0.000000 15 Au 3.854842 4.946458 5.358211 2.601035 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2088639 0.1396960 0.0837086 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.5176468146 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228442504 A.U. after 10 cycles Convg = 0.7040D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043572 -0.000004350 -0.000088724 2 6 0.000022349 -0.000002760 0.000018086 3 6 -0.000075629 -0.000000182 0.000002938 4 6 0.000023761 -0.000002118 -0.000126964 5 6 0.000072009 0.000001694 0.000482891 6 7 0.000014372 -0.000008493 -0.000071622 7 1 -0.000002414 -0.000000363 0.000001633 8 1 0.000000064 0.000007409 -0.000010874 9 1 0.000001588 -0.000001071 -0.000009892 10 1 -0.000013556 0.000001403 0.000012778 11 1 -0.000000787 0.000004367 -0.000002385 12 79 0.000517955 0.000016654 -0.000380573 13 79 0.000335138 0.000011079 0.000279674 14 79 -0.000835809 -0.000043892 -0.000124978 15 79 -0.000015469 0.000020622 0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835809 RMS 0.000188482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536784 RMS 0.000099024 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 Trust test= 1.32D+00 RLast= 9.48D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00114 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02148 0.02169 0.02194 Eigenvalues --- 0.02207 0.02512 0.03169 0.06125 0.06993 Eigenvalues --- 0.07357 0.10666 0.11117 0.15999 0.16000 Eigenvalues --- 0.16005 0.16049 0.16072 0.16372 0.22002 Eigenvalues --- 0.22018 0.23851 0.25505 0.35217 0.35257 Eigenvalues --- 0.35350 0.35360 0.35390 0.41056 0.41451 Eigenvalues --- 0.44492 0.45184 0.50953 0.520001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.59064241D-06. Quartic linear search produced a step of 0.50074. Iteration 1 RMS(Cart)= 0.00356450 RMS(Int)= 0.00001273 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 -0.00001 0.00015 0.00006 0.00021 2.64913 R2 2.57569 0.00000 -0.00037 -0.00015 -0.00052 2.57516 R3 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R4 2.66008 -0.00005 -0.00006 -0.00010 -0.00016 2.65992 R5 2.05048 -0.00001 0.00000 -0.00001 -0.00001 2.05046 R6 2.65878 0.00004 0.00009 0.00009 0.00017 2.65895 R7 2.05273 0.00000 0.00001 0.00001 0.00002 2.05275 R8 2.64941 -0.00009 -0.00004 -0.00014 -0.00018 2.64923 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58060 0.00024 0.00007 0.00038 0.00045 2.58105 R11 2.04942 0.00000 -0.00011 0.00005 -0.00006 2.04936 R12 4.01083 0.00006 0.00095 0.00030 0.00128 4.01211 R13 8.97303 -0.00001 0.00127 0.00131 0.00255 8.97558 R14 8.24531 0.00012 0.00478 -0.00390 0.00089 8.24620 R15 10.53580 -0.00003 0.04366 -0.03066 0.01297 10.54876 R16 4.96220 -0.00008 0.00027 0.00100 0.00129 4.96349 R17 5.46666 -0.00054 -0.00507 -0.00967 -0.01473 5.45194 R18 5.21540 -0.00041 -0.00091 -0.00468 -0.00558 5.20982 R19 4.91524 0.00005 -0.00062 0.00038 -0.00022 4.91502 A1 2.12446 0.00004 -0.00024 0.00006 -0.00018 2.12428 A2 2.12298 -0.00001 0.00022 -0.00002 0.00019 2.12317 A3 2.03575 -0.00003 0.00002 -0.00004 -0.00001 2.03573 A4 2.07850 0.00001 -0.00003 -0.00001 -0.00005 2.07845 A5 2.08622 -0.00001 0.00017 -0.00001 0.00016 2.08639 A6 2.11846 0.00000 -0.00014 0.00002 -0.00012 2.11835 A7 2.07565 0.00001 0.00017 0.00001 0.00018 2.07583 A8 2.10363 0.00000 -0.00010 0.00002 -0.00008 2.10356 A9 2.10390 -0.00001 -0.00007 -0.00003 -0.00010 2.10380 A10 2.08123 0.00002 -0.00012 0.00006 -0.00006 2.08117 A11 2.11964 -0.00002 -0.00012 -0.00011 -0.00023 2.11942 A12 2.08231 0.00001 0.00024 0.00005 0.00029 2.08260 A13 2.12061 0.00000 -0.00020 -0.00009 -0.00028 2.12033 A14 2.12718 0.00001 0.00013 0.00009 0.00022 2.12740 A15 2.03539 0.00000 0.00006 0.00000 0.00006 2.03545 A16 2.08592 -0.00007 0.00042 -0.00003 0.00039 2.08631 A17 2.14600 0.00001 0.00116 0.00080 0.00197 2.14797 A18 2.14684 -0.00011 -0.00113 -0.00036 -0.00149 2.14535 A19 2.75664 -0.00017 -0.00141 -0.00092 -0.00233 2.75431 A20 3.05556 0.00015 0.00485 -0.00149 0.00338 3.05894 A21 2.05127 0.00006 -0.00158 -0.00076 -0.00236 2.04891 A22 2.05042 0.00019 0.00071 0.00039 0.00110 2.05153 A23 1.44062 0.00024 0.00099 0.00096 0.00194 1.44256 A24 0.96967 0.00023 0.00443 -0.00146 0.00299 0.97267 A25 1.08160 -0.00017 -0.00601 0.00069 -0.00535 1.07625 A26 1.08075 -0.00004 -0.00372 0.00185 -0.00189 1.07886 A27 2.23982 -0.00011 0.00942 -0.00762 0.00183 2.24166 A28 3.07819 0.00003 -0.01010 0.00596 -0.00418 3.07401 A29 3.14470 -0.00004 0.00026 -0.00065 -0.00039 3.14431 D1 -0.00009 0.00000 0.00003 0.00002 0.00006 -0.00003 D2 3.14151 0.00000 0.00001 0.00002 0.00002 3.14154 D3 3.14145 0.00000 0.00003 0.00004 0.00007 3.14152 D4 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D5 0.00015 0.00000 0.00000 -0.00004 -0.00005 0.00010 D6 -3.14068 0.00001 -0.00039 0.00003 -0.00036 -3.14105 D7 -3.14043 0.00000 0.00028 -0.00027 0.00001 -3.14042 D8 -3.13387 -0.00003 0.00026 -0.00073 -0.00047 -3.13434 D9 -0.02751 -0.00001 0.00008 -0.00015 -0.00006 -0.02758 D10 -3.14139 0.00000 0.00000 -0.00006 -0.00006 -3.14145 D11 0.00096 0.00001 -0.00039 0.00002 -0.00037 0.00059 D12 0.00122 0.00000 0.00028 -0.00029 0.00000 0.00121 D13 0.00778 -0.00003 0.00027 -0.00075 -0.00048 0.00730 D14 3.11413 -0.00001 0.00009 -0.00016 -0.00007 3.11406 D15 -0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00005 D16 3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14155 D17 3.14155 0.00000 -0.00001 0.00001 0.00001 3.14156 D18 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D19 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00007 D20 -3.14155 0.00000 0.00002 -0.00002 -0.00001 -3.14156 D21 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D22 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D23 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 D24 3.14147 0.00000 0.00004 -0.00001 0.00003 3.14150 D25 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D26 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00005 D27 -0.00009 0.00000 -0.00003 0.00004 0.00001 -0.00008 D28 3.14078 -0.00001 0.00034 -0.00003 0.00031 3.14109 D29 3.14054 0.00000 -0.00029 0.00025 -0.00004 3.14050 D30 3.13863 0.00001 -0.00014 0.00029 0.00016 3.13879 D31 3.13862 0.00000 0.00016 -0.00003 0.00013 3.13875 D32 -3.14159 0.00000 -0.00004 0.00004 0.00000 3.14159 D33 -0.00072 -0.00001 0.00033 -0.00003 0.00030 -0.00042 D34 -0.00096 0.00000 -0.00031 0.00025 -0.00006 -0.00101 D35 -0.00287 0.00001 -0.00015 0.00029 0.00014 -0.00272 D36 -0.00288 0.00001 0.00014 -0.00002 0.00011 -0.00276 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.023454 0.001800 NO RMS Displacement 0.003567 0.001200 NO Predicted change in Energy=-6.444886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015521 -0.002121 -0.017946 2 6 0 -0.028153 -0.001001 1.383857 3 6 0 1.195687 0.000967 2.079172 4 6 0 2.395899 0.001686 1.344805 5 6 0 2.341625 0.000515 -0.056057 6 7 0 1.150146 -0.001315 -0.723791 7 1 0 1.213168 0.001903 3.165299 8 1 0 -0.932911 -0.003713 -0.594874 9 1 0 -0.976939 -0.001646 1.910314 10 1 0 3.361651 0.003160 1.839118 11 1 0 3.239531 0.001089 -0.664210 12 79 0 1.219555 -0.001979 -2.845774 13 79 0 1.292997 -0.000322 -5.471312 14 79 0 3.752789 0.010878 -4.226363 15 79 0 6.147430 0.015283 -3.211250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401860 0.000000 3 C 2.421763 1.407569 0.000000 4 C 2.769847 2.424369 1.407056 0.000000 5 C 2.357455 2.772941 2.423299 1.401913 0.000000 6 N 1.362717 2.414657 2.803334 2.414746 1.365830 7 H 3.412145 2.171272 1.086267 2.170956 3.413290 8 H 1.083723 2.175769 3.417817 3.852709 3.318573 9 H 2.154649 1.085058 2.179179 3.419919 3.857394 10 H 3.854089 3.420242 2.179228 1.084908 2.152243 11 H 3.318588 3.856467 3.421030 2.178957 1.084474 12 Au 3.085777 4.409824 4.925004 4.352556 3.006919 13 Au 5.608157 6.981316 7.551111 6.904770 5.515851 14 Au 5.648991 6.765369 6.804310 5.734033 4.402606 15 Au 6.941142 7.697604 7.246277 5.901847 4.943644 6 7 8 9 10 6 N 0.000000 7 H 3.889601 0.000000 8 H 2.087045 4.329502 0.000000 9 H 3.385705 2.524196 2.505576 0.000000 10 H 3.385155 2.524824 4.936358 4.339176 0.000000 11 H 2.090235 4.332584 4.173021 4.940323 2.506306 12 Au 2.123118 6.011077 3.114428 5.238793 5.151390 13 Au 4.749670 8.636980 5.360441 7.722760 7.597482 14 Au 4.363703 7.815779 5.928213 7.747857 6.078084 15 Au 5.582166 8.062723 7.548312 8.774243 5.767749 11 12 13 14 15 11 H 0.000000 12 Au 2.973135 0.000000 13 Au 5.186254 2.626566 0.000000 14 Au 3.598953 2.885042 2.756919 0.000000 15 Au 3.865682 4.941440 5.354778 2.600919 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2089618 0.1397899 0.0837581 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.6455097349 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228451123 A.U. after 10 cycles Convg = 0.4481D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112784 -0.000003823 -0.000035361 2 6 0.000004481 0.000002877 -0.000017442 3 6 -0.000036458 -0.000001872 0.000023184 4 6 0.000008404 0.000000831 -0.000071658 5 6 -0.000138375 0.000002023 0.000546648 6 7 0.000445537 -0.000025573 -0.000257498 7 1 -0.000000331 -0.000000866 -0.000003110 8 1 -0.000010162 0.000004656 -0.000002290 9 1 -0.000010057 -0.000000947 -0.000022478 10 1 -0.000004923 0.000001021 -0.000000895 11 1 0.000003075 0.000004074 0.000000289 12 79 0.000058194 0.000036013 -0.000172534 13 79 0.000160700 0.000001418 0.000182118 14 79 -0.000379331 -0.000038490 -0.000220494 15 79 0.000012031 0.000018655 0.000051520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546648 RMS 0.000141124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290854 RMS 0.000079404 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 Trust test= 1.34D+00 RLast= 2.29D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00107 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02083 0.02132 0.02139 0.02149 0.02170 Eigenvalues --- 0.02207 0.02314 0.03007 0.05069 0.06930 Eigenvalues --- 0.07494 0.10709 0.11436 0.15999 0.16000 Eigenvalues --- 0.16005 0.16055 0.16081 0.16391 0.22002 Eigenvalues --- 0.22018 0.23876 0.27304 0.35217 0.35260 Eigenvalues --- 0.35350 0.35360 0.35392 0.41057 0.41460 Eigenvalues --- 0.44477 0.45181 0.51068 0.519411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85959501D-06. Quartic linear search produced a step of 0.50187. Iteration 1 RMS(Cart)= 0.00168829 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64913 -0.00003 0.00011 -0.00007 0.00004 2.64917 R2 2.57516 0.00009 -0.00026 0.00020 -0.00007 2.57510 R3 2.04794 0.00001 0.00000 0.00002 0.00002 2.04796 R4 2.65992 -0.00002 -0.00008 -0.00004 -0.00012 2.65980 R5 2.05046 0.00000 -0.00001 0.00000 -0.00001 2.05045 R6 2.65895 0.00001 0.00009 0.00000 0.00009 2.65904 R7 2.05275 0.00000 0.00001 -0.00001 0.00000 2.05275 R8 2.64923 -0.00005 -0.00009 -0.00009 -0.00018 2.64905 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58105 0.00013 0.00022 0.00016 0.00039 2.58143 R11 2.04936 0.00000 -0.00003 0.00002 -0.00001 2.04935 R12 4.01211 0.00005 0.00064 0.00007 0.00072 4.01284 R13 8.97558 -0.00001 0.00128 -0.00018 0.00109 8.97666 R14 8.24620 0.00009 0.00045 -0.00088 -0.00044 8.24577 R15 10.54876 -0.00005 0.00651 -0.01404 -0.00754 10.54123 R16 4.96349 -0.00006 0.00065 -0.00026 0.00040 4.96389 R17 5.45194 -0.00014 -0.00739 -0.00102 -0.00841 5.44353 R18 5.20982 -0.00023 -0.00280 -0.00247 -0.00527 5.20455 R19 4.91502 0.00009 -0.00011 0.00056 0.00045 4.91547 A1 2.12428 0.00006 -0.00009 0.00027 0.00019 2.12447 A2 2.12317 -0.00004 0.00010 -0.00019 -0.00010 2.12307 A3 2.03573 -0.00002 -0.00001 -0.00008 -0.00009 2.03565 A4 2.07845 0.00001 -0.00002 0.00003 0.00000 2.07845 A5 2.08639 -0.00003 0.00008 -0.00014 -0.00006 2.08633 A6 2.11835 0.00001 -0.00006 0.00011 0.00006 2.11841 A7 2.07583 -0.00002 0.00009 -0.00014 -0.00005 2.07578 A8 2.10356 0.00001 -0.00004 0.00011 0.00007 2.10363 A9 2.10380 0.00000 -0.00005 0.00003 -0.00002 2.10378 A10 2.08117 0.00002 -0.00003 0.00008 0.00005 2.08122 A11 2.11942 -0.00001 -0.00011 0.00001 -0.00010 2.11932 A12 2.08260 -0.00001 0.00014 -0.00009 0.00005 2.08265 A13 2.12033 0.00005 -0.00014 0.00022 0.00008 2.12041 A14 2.12740 -0.00002 0.00011 -0.00007 0.00004 2.12744 A15 2.03545 -0.00002 0.00003 -0.00015 -0.00012 2.03533 A16 2.08631 -0.00013 0.00019 -0.00047 -0.00027 2.08603 A17 2.14797 -0.00011 0.00099 -0.00050 0.00049 2.14846 A18 2.14535 -0.00013 -0.00075 -0.00028 -0.00103 2.14433 A19 2.75431 -0.00016 -0.00117 -0.00055 -0.00172 2.75259 A20 3.05894 0.00014 0.00170 -0.00063 0.00107 3.06001 A21 2.04891 0.00023 -0.00118 0.00097 -0.00022 2.04869 A22 2.05153 0.00026 0.00055 0.00074 0.00130 2.05283 A23 1.44256 0.00029 0.00097 0.00102 0.00199 1.44455 A24 0.97267 0.00027 0.00150 -0.00016 0.00134 0.97401 A25 1.07625 -0.00004 -0.00269 0.00113 -0.00156 1.07469 A26 1.07886 -0.00001 -0.00095 0.00091 -0.00004 1.07882 A27 2.24166 -0.00007 0.00092 -0.00359 -0.00267 2.23899 A28 3.07401 0.00005 -0.00210 0.00331 0.00121 3.07522 A29 3.14431 -0.00003 -0.00020 -0.00036 -0.00056 3.14374 D1 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00004 D2 3.14154 0.00000 0.00001 0.00000 0.00002 3.14155 D3 3.14152 0.00000 0.00003 -0.00002 0.00001 3.14153 D4 -0.00010 0.00000 0.00002 0.00001 0.00003 -0.00007 D5 0.00010 0.00000 -0.00002 0.00000 -0.00003 0.00007 D6 -3.14105 0.00003 -0.00018 0.00021 0.00003 -3.14102 D7 -3.14042 -0.00001 0.00000 -0.00024 -0.00023 -3.14066 D8 -3.13434 -0.00004 -0.00024 -0.00052 -0.00075 -3.13509 D9 -0.02758 -0.00001 -0.00003 -0.00008 -0.00011 -0.02769 D10 -3.14145 0.00000 -0.00003 -0.00001 -0.00004 -3.14149 D11 0.00059 0.00003 -0.00019 0.00020 0.00002 0.00060 D12 0.00121 -0.00001 0.00000 -0.00025 -0.00025 0.00096 D13 0.00730 -0.00004 -0.00024 -0.00053 -0.00077 0.00653 D14 3.11406 -0.00001 -0.00004 -0.00009 -0.00012 3.11393 D15 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00003 D16 3.14155 0.00000 -0.00001 0.00003 0.00002 3.14157 D17 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D18 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 D19 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D20 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D21 -3.14153 0.00000 -0.00001 -0.00001 -0.00001 -3.14155 D22 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D23 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D24 3.14150 0.00000 0.00002 -0.00002 0.00000 3.14150 D25 -3.14156 0.00000 0.00001 -0.00001 0.00000 -3.14157 D26 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00005 D27 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00005 D28 3.14109 -0.00003 0.00016 -0.00018 -0.00002 3.14107 D29 3.14050 0.00001 -0.00002 0.00025 0.00023 3.14073 D30 3.13879 0.00001 0.00008 0.00022 0.00030 3.13909 D31 3.13875 0.00000 0.00006 0.00000 0.00006 3.13881 D32 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D33 -0.00042 -0.00003 0.00015 -0.00018 -0.00003 -0.00045 D34 -0.00101 0.00001 -0.00003 0.00025 0.00022 -0.00079 D35 -0.00272 0.00001 0.00007 0.00022 0.00029 -0.00243 D36 -0.00276 0.00001 0.00006 0.00000 0.00006 -0.00271 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006843 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-2.511837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014491 -0.002016 -0.018447 2 6 0 -0.028163 -0.001049 1.383365 3 6 0 1.195104 0.000835 2.079561 4 6 0 2.395866 0.001658 1.346001 5 6 0 2.342641 0.000644 -0.054805 6 7 0 1.151538 -0.001139 -0.723626 7 1 0 1.211854 0.001638 3.165699 8 1 0 -0.931521 -0.003526 -0.595970 9 1 0 -0.977364 -0.001760 1.909059 10 1 0 3.361223 0.003097 1.841082 11 1 0 3.240973 0.001303 -0.662318 12 79 0 1.223176 -0.001518 -2.845918 13 79 0 1.292176 -0.000571 -5.471789 14 79 0 3.749961 0.010215 -4.229045 15 79 0 6.143980 0.015571 -3.211861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401879 0.000000 3 C 2.421728 1.407507 0.000000 4 C 2.769757 2.424319 1.407103 0.000000 5 C 2.357414 2.772913 2.423294 1.401817 0.000000 6 N 1.362682 2.414768 2.803525 2.414895 1.366034 7 H 3.412143 2.171259 1.086268 2.170987 3.413257 8 H 1.083734 2.175736 3.417751 3.852634 3.318586 9 H 2.154624 1.085052 2.179150 3.419902 3.857357 10 H 3.854001 3.420155 2.179208 1.084906 2.152186 11 H 3.318528 3.856432 3.421034 2.178887 1.084469 12 Au 3.086489 4.410519 4.925559 4.352861 3.007244 13 Au 5.607702 6.981148 7.551973 6.906547 5.517897 14 Au 5.648043 6.765611 6.806312 5.737141 4.405102 15 Au 6.937216 7.694915 7.245048 5.901072 4.941396 6 7 8 9 10 6 N 0.000000 7 H 3.889793 0.000000 8 H 2.086969 4.329462 0.000000 9 H 3.385743 2.524249 2.505450 0.000000 10 H 3.385329 2.524757 4.936287 4.339123 0.000000 11 H 2.090335 4.332555 4.173024 4.940279 2.506287 12 Au 2.123501 6.011628 3.115283 5.239483 5.151625 13 Au 4.750245 8.637861 5.358959 7.721899 7.599937 14 Au 4.363473 7.818203 5.925850 7.747520 6.082566 15 Au 5.578177 8.062215 7.543604 8.771411 5.768545 11 12 13 14 15 11 H 0.000000 12 Au 2.973150 0.000000 13 Au 5.189299 2.626777 0.000000 14 Au 3.602873 2.880594 2.754131 0.000000 15 Au 3.863654 4.934421 5.352339 2.601157 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2088541 0.1400748 0.0838429 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.8570118361 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11481. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228454569 A.U. after 10 cycles Convg = 0.2208D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11481. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158816 -0.000003549 -0.000102932 2 6 -0.000005886 0.000000044 -0.000027436 3 6 -0.000001047 -0.000000681 0.000020877 4 6 -0.000006130 0.000000059 -0.000006871 5 6 -0.000237788 0.000000292 0.000407863 6 7 0.000600623 -0.000012495 -0.000175298 7 1 -0.000002444 -0.000000486 -0.000003972 8 1 -0.000009127 0.000003676 0.000000469 9 1 -0.000012500 -0.000000495 -0.000018966 10 1 0.000000075 0.000000612 -0.000005854 11 1 0.000006695 0.000003612 0.000000200 12 79 -0.000148483 0.000020977 0.000032605 13 79 -0.000022255 0.000002332 0.000034039 14 79 -0.000002206 -0.000028582 -0.000192336 15 79 -0.000000712 0.000014686 0.000037613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600623 RMS 0.000126232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257121 RMS 0.000069901 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 Trust test= 1.37D+00 RLast= 1.36D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00107 0.01986 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02170 Eigenvalues --- 0.02207 0.02290 0.03078 0.04368 0.06898 Eigenvalues --- 0.07493 0.10636 0.10896 0.15997 0.16000 Eigenvalues --- 0.16005 0.16057 0.16083 0.16433 0.21995 Eigenvalues --- 0.22016 0.24008 0.25208 0.35217 0.35260 Eigenvalues --- 0.35350 0.35360 0.35392 0.41058 0.41393 Eigenvalues --- 0.44540 0.45149 0.50691 0.524451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.93545684D-06. Quartic linear search produced a step of 0.57973. Iteration 1 RMS(Cart)= 0.00211329 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64917 -0.00003 0.00002 -0.00005 -0.00003 2.64914 R2 2.57510 0.00009 -0.00004 0.00015 0.00011 2.57521 R3 2.04796 0.00001 0.00001 0.00001 0.00002 2.04798 R4 2.65980 0.00000 -0.00007 0.00000 -0.00007 2.65973 R5 2.05045 0.00000 -0.00001 0.00000 -0.00001 2.05044 R6 2.65904 -0.00001 0.00005 -0.00002 0.00004 2.65907 R7 2.05275 0.00000 0.00000 -0.00001 -0.00001 2.05274 R8 2.64905 -0.00001 -0.00011 -0.00003 -0.00013 2.64892 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05017 R10 2.58143 0.00001 0.00022 0.00000 0.00022 2.58165 R11 2.04935 0.00001 -0.00001 0.00000 0.00000 2.04934 R12 4.01284 -0.00001 0.00042 0.00005 0.00047 4.01331 R13 8.97666 -0.00001 0.00063 -0.00008 0.00055 8.97721 R14 8.24577 0.00008 -0.00025 0.00228 0.00203 8.24779 R15 10.54123 -0.00004 -0.00437 0.00507 0.00071 10.54193 R16 4.96389 -0.00001 0.00023 -0.00012 0.00012 4.96401 R17 5.44353 0.00006 -0.00487 0.00073 -0.00414 5.43939 R18 5.20455 -0.00002 -0.00305 -0.00051 -0.00357 5.20099 R19 4.91547 0.00006 0.00026 0.00020 0.00046 4.91594 A1 2.12447 0.00004 0.00011 0.00015 0.00026 2.12472 A2 2.12307 -0.00003 -0.00006 -0.00011 -0.00017 2.12290 A3 2.03565 -0.00001 -0.00005 -0.00004 -0.00009 2.03556 A4 2.07845 0.00001 0.00000 0.00003 0.00003 2.07848 A5 2.08633 -0.00002 -0.00003 -0.00009 -0.00013 2.08620 A6 2.11841 0.00001 0.00003 0.00006 0.00010 2.11850 A7 2.07578 -0.00002 -0.00003 -0.00010 -0.00012 2.07565 A8 2.10363 0.00001 0.00004 0.00007 0.00011 2.10374 A9 2.10378 0.00001 -0.00001 0.00003 0.00001 2.10379 A10 2.08122 0.00001 0.00003 0.00003 0.00006 2.08128 A11 2.11932 0.00000 -0.00006 0.00003 -0.00003 2.11929 A12 2.08265 -0.00002 0.00003 -0.00006 -0.00003 2.08261 A13 2.12041 0.00005 0.00005 0.00018 0.00022 2.12064 A14 2.12744 -0.00002 0.00002 -0.00007 -0.00005 2.12739 A15 2.03533 -0.00002 -0.00007 -0.00010 -0.00017 2.03516 A16 2.08603 -0.00009 -0.00016 -0.00029 -0.00045 2.08559 A17 2.14846 -0.00016 0.00028 -0.00060 -0.00032 2.14814 A18 2.14433 -0.00016 -0.00059 -0.00087 -0.00147 2.14286 A19 2.75259 -0.00017 -0.00100 -0.00098 -0.00198 2.75062 A20 3.06001 0.00016 0.00062 0.00130 0.00192 3.06193 A21 2.04869 0.00025 -0.00013 0.00089 0.00076 2.04946 A22 2.05283 0.00025 0.00075 0.00116 0.00191 2.05474 A23 1.44455 0.00026 0.00116 0.00127 0.00242 1.44697 A24 0.97401 0.00024 0.00078 0.00159 0.00236 0.97637 A25 1.07469 0.00001 -0.00090 -0.00070 -0.00160 1.07309 A26 1.07882 0.00001 -0.00002 -0.00043 -0.00045 1.07837 A27 2.23899 -0.00005 -0.00155 0.00047 -0.00108 2.23791 A28 3.07522 0.00006 0.00070 -0.00041 0.00029 3.07551 A29 3.14374 -0.00002 -0.00033 -0.00020 -0.00053 3.14322 D1 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D2 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D3 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D4 -0.00007 0.00000 0.00002 0.00000 0.00001 -0.00005 D5 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00006 D6 -3.14102 0.00002 0.00002 0.00005 0.00006 -3.14095 D7 -3.14066 0.00000 -0.00014 -0.00011 -0.00025 -3.14090 D8 -3.13509 -0.00003 -0.00044 -0.00034 -0.00078 -3.13587 D9 -0.02769 0.00000 -0.00006 -0.00005 -0.00011 -0.02780 D10 -3.14149 0.00000 -0.00002 0.00000 -0.00002 -3.14152 D11 0.00060 0.00002 0.00001 0.00005 0.00006 0.00066 D12 0.00096 0.00000 -0.00014 -0.00011 -0.00025 0.00071 D13 0.00653 -0.00003 -0.00044 -0.00034 -0.00078 0.00575 D14 3.11393 0.00000 -0.00007 -0.00005 -0.00012 3.11381 D15 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D16 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D17 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D18 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D19 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00004 D20 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D21 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D22 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D23 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D24 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D25 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D26 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D27 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D28 3.14107 -0.00002 -0.00001 -0.00004 -0.00005 3.14102 D29 3.14073 0.00000 0.00013 0.00011 0.00024 3.14097 D30 3.13909 0.00001 0.00017 0.00013 0.00031 3.13939 D31 3.13881 0.00000 0.00003 0.00005 0.00008 3.13889 D32 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14154 D33 -0.00045 -0.00002 -0.00002 -0.00003 -0.00005 -0.00050 D34 -0.00079 0.00000 0.00013 0.00011 0.00024 -0.00055 D35 -0.00243 0.00001 0.00017 0.00014 0.00031 -0.00213 D36 -0.00271 0.00000 0.00003 0.00005 0.00008 -0.00262 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009814 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.512068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013375 -0.001919 -0.018911 2 6 0 -0.028555 -0.001108 1.382870 3 6 0 1.193907 0.000702 2.080401 4 6 0 2.395405 0.001634 1.348012 5 6 0 2.343642 0.000786 -0.052780 6 7 0 1.153283 -0.000953 -0.723165 7 1 0 1.209574 0.001367 3.166552 8 1 0 -0.929891 -0.003366 -0.597273 9 1 0 -0.978385 -0.001894 1.907420 10 1 0 3.360262 0.003035 1.844065 11 1 0 3.242635 0.001544 -0.659309 12 79 0 1.225999 -0.000982 -2.845671 13 79 0 1.290848 -0.000848 -5.471711 14 79 0 3.748282 0.009566 -4.232457 15 79 0 6.143320 0.015821 -3.217054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401864 0.000000 3 C 2.421704 1.407468 0.000000 4 C 2.769605 2.424213 1.407122 0.000000 5 C 2.357261 2.772799 2.423293 1.401748 0.000000 6 N 1.362742 2.414980 2.803861 2.415088 1.366153 7 H 3.412154 2.171288 1.086265 2.171010 3.413241 8 H 1.083746 2.175633 3.417670 3.852499 3.318509 9 H 2.154530 1.085048 2.179170 3.419855 3.857234 10 H 3.853846 3.420058 2.179209 1.084905 2.152102 11 H 3.318391 3.856318 3.421009 2.178793 1.084467 12 Au 3.086522 4.410722 4.926177 4.353677 3.008217 13 Au 5.606605 6.980408 7.552734 6.908594 5.520253 14 Au 5.648376 6.767312 6.810072 5.742122 4.409398 15 Au 6.937818 7.697508 7.249824 5.906513 4.944736 6 7 8 9 10 6 N 0.000000 7 H 3.890126 0.000000 8 H 2.086976 4.329401 0.000000 9 H 3.385852 2.524399 2.505163 0.000000 10 H 3.385475 2.524764 4.936150 4.339112 0.000000 11 H 2.090329 4.332500 4.172990 4.940154 2.506137 12 Au 2.123751 6.012247 3.114990 5.239388 5.152545 13 Au 4.750537 8.638646 5.356475 7.720168 7.602833 14 Au 4.364545 7.822432 5.924528 7.748522 6.088901 15 Au 5.578550 8.067992 7.542806 8.773781 5.775855 11 12 13 14 15 11 H 0.000000 12 Au 2.974392 0.000000 13 Au 5.193138 2.626840 0.000000 14 Au 3.608757 2.878402 2.752243 0.000000 15 Au 3.867329 4.931354 5.350723 2.601401 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2088263 0.1401529 0.0838664 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.8817792970 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228456945 A.U. after 9 cycles Convg = 0.4744D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11480. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184396 -0.000003821 -0.000190861 2 6 -0.000012103 -0.000002530 -0.000027755 3 6 0.000023113 -0.000000364 0.000011164 4 6 -0.000015356 -0.000000606 0.000041660 5 6 -0.000263214 -0.000001090 0.000235846 6 7 0.000618628 0.000002172 -0.000026381 7 1 -0.000005745 0.000000072 -0.000003522 8 1 -0.000003941 0.000003354 -0.000000178 9 1 -0.000010798 -0.000000215 -0.000010907 10 1 0.000001790 0.000000385 -0.000005625 11 1 0.000008553 0.000002977 0.000000289 12 79 -0.000222198 0.000003986 0.000173181 13 79 -0.000148646 0.000004477 -0.000067615 14 79 0.000242085 -0.000019544 -0.000152137 15 79 -0.000027772 0.000010747 0.000022841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618628 RMS 0.000131008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216308 RMS 0.000066732 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.57D+00 RLast= 8.21D-03 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00108 0.01520 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02170 Eigenvalues --- 0.02207 0.02261 0.03119 0.03638 0.06864 Eigenvalues --- 0.07558 0.10235 0.10778 0.15975 0.16000 Eigenvalues --- 0.16006 0.16060 0.16076 0.16497 0.17982 Eigenvalues --- 0.22016 0.22030 0.25966 0.35217 0.35257 Eigenvalues --- 0.35352 0.35361 0.35390 0.41057 0.41555 Eigenvalues --- 0.44613 0.45257 0.50967 0.535241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69654457D-06. Quartic linear search produced a step of 1.36785. Iteration 1 RMS(Cart)= 0.00453126 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64914 -0.00002 -0.00004 -0.00006 -0.00009 2.64905 R2 2.57521 0.00006 0.00015 0.00016 0.00031 2.57552 R3 2.04798 0.00000 0.00003 0.00000 0.00003 2.04802 R4 2.65973 0.00002 -0.00010 0.00002 -0.00008 2.65965 R5 2.05044 0.00000 -0.00001 0.00000 -0.00001 2.05044 R6 2.65907 -0.00002 0.00005 -0.00003 0.00002 2.65909 R7 2.05274 0.00000 -0.00001 -0.00001 -0.00001 2.05273 R8 2.64892 0.00003 -0.00018 0.00002 -0.00016 2.64876 R9 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R10 2.58165 -0.00008 0.00031 -0.00009 0.00022 2.58187 R11 2.04934 0.00001 -0.00001 0.00002 0.00001 2.04936 R12 4.01331 -0.00006 0.00065 -0.00014 0.00051 4.01382 R13 8.97721 -0.00002 0.00075 -0.00014 0.00061 8.97782 R14 8.24779 0.00008 0.00277 0.00336 0.00612 8.25392 R15 10.54193 -0.00003 0.00096 0.00404 0.00500 10.54693 R16 4.96401 0.00004 0.00016 0.00002 0.00019 4.96420 R17 5.43939 0.00014 -0.00567 0.00150 -0.00416 5.43523 R18 5.20099 0.00012 -0.00488 0.00030 -0.00458 5.19640 R19 4.91594 0.00002 0.00063 0.00007 0.00070 4.91664 A1 2.12472 0.00001 0.00035 0.00009 0.00044 2.12517 A2 2.12290 -0.00001 -0.00023 -0.00007 -0.00030 2.12260 A3 2.03556 0.00000 -0.00012 -0.00002 -0.00014 2.03542 A4 2.07848 0.00000 0.00004 0.00003 0.00007 2.07855 A5 2.08620 -0.00001 -0.00017 -0.00007 -0.00024 2.08596 A6 2.11850 0.00001 0.00013 0.00004 0.00017 2.11867 A7 2.07565 -0.00002 -0.00017 -0.00007 -0.00024 2.07541 A8 2.10374 0.00001 0.00015 0.00004 0.00019 2.10393 A9 2.10379 0.00001 0.00002 0.00003 0.00005 2.10384 A10 2.08128 0.00000 0.00008 0.00001 0.00009 2.08138 A11 2.11929 0.00001 -0.00003 0.00005 0.00001 2.11930 A12 2.08261 -0.00001 -0.00005 -0.00006 -0.00011 2.08250 A13 2.12064 0.00003 0.00031 0.00014 0.00044 2.12108 A14 2.12739 -0.00002 -0.00007 -0.00006 -0.00013 2.12725 A15 2.03516 -0.00001 -0.00024 -0.00007 -0.00031 2.03485 A16 2.08559 -0.00003 -0.00061 -0.00019 -0.00080 2.08478 A17 2.14814 -0.00019 -0.00043 -0.00093 -0.00136 2.14678 A18 2.14286 -0.00019 -0.00201 -0.00137 -0.00338 2.13948 A19 2.75062 -0.00018 -0.00270 -0.00140 -0.00410 2.74652 A20 3.06193 0.00017 0.00263 0.00162 0.00425 3.06617 A21 2.04946 0.00021 0.00104 0.00112 0.00216 2.05162 A22 2.05474 0.00022 0.00262 0.00157 0.00419 2.05893 A23 1.44697 0.00020 0.00332 0.00159 0.00491 1.45188 A24 0.97637 0.00019 0.00323 0.00181 0.00505 0.98142 A25 1.07309 0.00002 -0.00219 -0.00069 -0.00289 1.07020 A26 1.07837 0.00002 -0.00062 -0.00025 -0.00086 1.07751 A27 2.23791 -0.00004 -0.00148 -0.00019 -0.00167 2.23623 A28 3.07551 0.00006 0.00040 0.00038 0.00077 3.07628 A29 3.14322 -0.00002 -0.00072 -0.00029 -0.00101 3.14221 D1 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D2 3.14156 0.00000 0.00001 0.00000 0.00001 3.14158 D3 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D4 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 D5 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D6 -3.14095 0.00000 0.00009 -0.00005 0.00004 -3.14092 D7 -3.14090 0.00000 -0.00034 -0.00012 -0.00046 -3.14136 D8 -3.13587 -0.00002 -0.00106 -0.00043 -0.00148 -3.13735 D9 -0.02780 0.00000 -0.00016 -0.00008 -0.00023 -0.02803 D10 -3.14152 0.00000 -0.00003 -0.00001 -0.00004 -3.14156 D11 0.00066 0.00000 0.00008 -0.00005 0.00003 0.00069 D12 0.00071 0.00000 -0.00035 -0.00012 -0.00047 0.00024 D13 0.00575 -0.00002 -0.00107 -0.00043 -0.00149 0.00425 D14 3.11381 0.00000 -0.00016 -0.00008 -0.00024 3.11357 D15 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00004 D16 3.14159 0.00000 0.00002 0.00000 0.00003 -3.14157 D17 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D18 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00001 D20 3.14159 0.00000 -0.00002 -0.00001 -0.00003 3.14156 D21 -3.14156 0.00000 -0.00001 0.00000 -0.00002 -3.14157 D22 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D23 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 D24 3.14149 0.00000 -0.00002 0.00000 -0.00001 3.14148 D25 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D26 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 D27 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00002 D28 3.14102 0.00000 -0.00007 0.00005 -0.00002 3.14100 D29 3.14097 0.00000 0.00033 0.00011 0.00045 3.14142 D30 3.13939 0.00001 0.00042 0.00017 0.00059 3.13998 D31 3.13889 0.00000 0.00012 0.00006 0.00018 3.13907 D32 -3.14154 0.00000 0.00003 0.00001 0.00004 -3.14150 D33 -0.00050 0.00000 -0.00007 0.00005 -0.00002 -0.00052 D34 -0.00055 0.00000 0.00033 0.00011 0.00045 -0.00010 D35 -0.00213 0.00001 0.00042 0.00017 0.00059 -0.00154 D36 -0.00262 0.00000 0.00012 0.00006 0.00018 -0.00245 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022656 0.001800 NO RMS Displacement 0.004531 0.001200 NO Predicted change in Energy=-2.542976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011101 -0.001730 -0.019891 2 6 0 -0.029502 -0.001225 1.381802 3 6 0 1.191272 0.000445 2.082204 4 6 0 2.394329 0.001602 1.352363 5 6 0 2.345675 0.001072 -0.048455 6 7 0 1.157004 -0.000586 -0.722063 7 1 0 1.204578 0.000846 3.168379 8 1 0 -0.926473 -0.003062 -0.600095 9 1 0 -0.980656 -0.002160 1.903938 10 1 0 3.358135 0.002935 1.850450 11 1 0 3.246098 0.002024 -0.652872 12 79 0 1.230786 -0.000091 -2.844803 13 79 0 1.287335 -0.001297 -5.471135 14 79 0 3.746033 0.008341 -4.239790 15 79 0 6.143439 0.016269 -3.229043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401815 0.000000 3 C 2.421675 1.407428 0.000000 4 C 2.769330 2.424011 1.407130 0.000000 5 C 2.356951 2.772563 2.423294 1.401663 0.000000 6 N 1.362907 2.415377 2.804476 2.415413 1.366269 7 H 3.412177 2.171362 1.086257 2.171042 3.413228 8 H 1.083764 2.175426 3.417541 3.852252 3.318325 9 H 2.154335 1.085044 2.179233 3.419762 3.856985 10 H 3.853564 3.419903 2.179224 1.084903 2.151957 11 H 3.318136 3.856095 3.420958 2.178641 1.084473 12 Au 3.085841 4.410502 4.927166 4.355461 3.010406 13 Au 5.603748 6.978310 7.553950 6.912711 5.524993 14 Au 5.650106 6.771783 6.818685 5.753201 4.419088 15 Au 6.940990 7.704894 7.261787 5.919909 4.953724 6 7 8 9 10 6 N 0.000000 7 H 3.890734 0.000000 8 H 2.087046 4.329295 0.000000 9 H 3.386071 2.524692 2.504620 0.000000 10 H 3.385678 2.524827 4.935897 4.339124 0.000000 11 H 2.090241 4.332409 4.172909 4.939914 2.505827 12 Au 2.124022 6.013240 3.113277 5.238419 5.154709 13 Au 4.750860 8.639911 5.350512 7.715924 7.608800 14 Au 4.367785 7.831987 5.922822 7.751586 6.102582 15 Au 5.581197 8.082054 7.542904 8.780693 5.793042 11 12 13 14 15 11 H 0.000000 12 Au 2.977592 0.000000 13 Au 5.201195 2.626940 0.000000 14 Au 3.621596 2.876199 2.749818 0.000000 15 Au 3.877041 4.927683 5.348741 2.601774 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2088046 0.1401702 0.0838691 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.7963797411 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11479. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228460681 A.U. after 9 cycles Convg = 0.7254D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11479. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204868 -0.000003965 -0.000334308 2 6 -0.000018857 -0.000006777 -0.000020083 3 6 0.000052048 0.000001370 -0.000009481 4 6 -0.000025101 -0.000002459 0.000105386 5 6 -0.000245861 -0.000002444 -0.000064980 6 7 0.000539691 0.000024331 0.000249961 7 1 -0.000011284 0.000000742 -0.000001824 8 1 0.000006783 0.000002692 -0.000002636 9 1 -0.000005248 0.000000142 0.000004480 10 1 0.000001804 0.000000122 -0.000001562 11 1 0.000005189 0.000001727 0.000002919 12 79 -0.000252579 -0.000022462 0.000346052 13 79 -0.000304962 0.000007109 -0.000193567 14 79 0.000535693 -0.000003297 -0.000076808 15 79 -0.000072447 0.000003170 -0.000003549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539691 RMS 0.000163375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298542 RMS 0.000073130 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.47D+00 RLast= 1.56D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00104 0.01105 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02169 Eigenvalues --- 0.02207 0.02250 0.02834 0.03447 0.06797 Eigenvalues --- 0.07815 0.09208 0.10874 0.15260 0.16000 Eigenvalues --- 0.16006 0.16018 0.16065 0.16229 0.16591 Eigenvalues --- 0.22019 0.22021 0.28592 0.35217 0.35257 Eigenvalues --- 0.35353 0.35366 0.35392 0.41055 0.41795 Eigenvalues --- 0.44614 0.45389 0.51327 0.549251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68467789D-06. Quartic linear search produced a step of 0.88144. Iteration 1 RMS(Cart)= 0.00650033 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64905 0.00001 -0.00008 -0.00006 -0.00015 2.64890 R2 2.57552 -0.00001 0.00028 0.00018 0.00045 2.57597 R3 2.04802 -0.00001 0.00003 0.00000 0.00003 2.04804 R4 2.65965 0.00004 -0.00007 0.00005 -0.00002 2.65963 R5 2.05044 0.00001 -0.00001 0.00000 0.00000 2.05044 R6 2.65909 -0.00003 0.00001 -0.00005 -0.00003 2.65906 R7 2.05273 0.00000 -0.00001 -0.00001 -0.00002 2.05271 R8 2.64876 0.00008 -0.00014 0.00006 -0.00008 2.64868 R9 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R10 2.58187 -0.00020 0.00019 -0.00020 -0.00001 2.58187 R11 2.04936 0.00000 0.00001 0.00000 0.00001 2.04937 R12 4.01382 -0.00014 0.00045 -0.00046 0.00001 4.01383 R13 8.97782 -0.00004 0.00054 -0.00049 0.00004 8.97786 R14 8.25392 0.00010 0.00540 0.00522 0.01061 8.26453 R15 10.54693 -0.00001 0.00441 0.00994 0.01435 10.56129 R16 4.96420 0.00011 0.00017 0.00000 0.00018 4.96438 R17 5.43523 0.00020 -0.00367 0.00312 -0.00054 5.43469 R18 5.19640 0.00030 -0.00404 0.00119 -0.00285 5.19355 R19 4.91664 -0.00005 0.00062 -0.00008 0.00054 4.91718 A1 2.12517 -0.00005 0.00039 0.00003 0.00042 2.12559 A2 2.12260 0.00002 -0.00026 -0.00003 -0.00029 2.12231 A3 2.03542 0.00002 -0.00013 -0.00001 -0.00013 2.03528 A4 2.07855 -0.00001 0.00006 0.00003 0.00009 2.07864 A5 2.08596 0.00001 -0.00021 -0.00005 -0.00026 2.08570 A6 2.11867 0.00000 0.00015 0.00002 0.00017 2.11885 A7 2.07541 0.00000 -0.00021 -0.00006 -0.00027 2.07514 A8 2.10393 0.00000 0.00017 0.00003 0.00020 2.10413 A9 2.10384 0.00000 0.00004 0.00003 0.00007 2.10392 A10 2.08138 -0.00002 0.00008 -0.00001 0.00008 2.08145 A11 2.11930 0.00002 0.00001 0.00006 0.00008 2.11938 A12 2.08250 0.00000 -0.00010 -0.00006 -0.00015 2.08235 A13 2.12108 -0.00001 0.00039 0.00012 0.00051 2.12159 A14 2.12725 0.00000 -0.00012 -0.00006 -0.00018 2.12707 A15 2.03485 0.00001 -0.00027 -0.00006 -0.00033 2.03452 A16 2.08478 0.00009 -0.00071 -0.00012 -0.00083 2.08395 A17 2.14678 -0.00020 -0.00120 -0.00128 -0.00247 2.14431 A18 2.13948 -0.00022 -0.00298 -0.00188 -0.00487 2.13461 A19 2.74652 -0.00018 -0.00362 -0.00182 -0.00544 2.74108 A20 3.06617 0.00019 0.00374 0.00248 0.00623 3.07240 A21 2.05162 0.00011 0.00191 0.00140 0.00330 2.05492 A22 2.05893 0.00013 0.00369 0.00200 0.00569 2.06462 A23 1.45188 0.00010 0.00433 0.00194 0.00627 1.45815 A24 0.98142 0.00010 0.00445 0.00260 0.00705 0.98847 A25 1.07020 0.00001 -0.00254 -0.00120 -0.00375 1.06645 A26 1.07751 0.00003 -0.00076 -0.00060 -0.00136 1.07615 A27 2.23623 -0.00004 -0.00148 0.00075 -0.00073 2.23550 A28 3.07628 0.00007 0.00068 -0.00031 0.00037 3.07666 A29 3.14221 -0.00001 -0.00089 -0.00026 -0.00117 3.14104 D1 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D2 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D3 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D4 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D5 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D6 -3.14092 -0.00002 0.00003 -0.00007 -0.00004 -3.14096 D7 -3.14136 0.00001 -0.00041 -0.00011 -0.00052 3.14130 D8 -3.13735 0.00000 -0.00131 -0.00044 -0.00173 -3.13909 D9 -0.02803 0.00000 -0.00020 -0.00008 -0.00028 -0.02831 D10 -3.14156 0.00000 -0.00004 -0.00001 -0.00005 3.14158 D11 0.00069 -0.00002 0.00002 -0.00007 -0.00005 0.00063 D12 0.00024 0.00001 -0.00041 -0.00011 -0.00053 -0.00029 D13 0.00425 0.00000 -0.00132 -0.00044 -0.00174 0.00251 D14 3.11357 0.00000 -0.00021 -0.00008 -0.00029 3.11328 D15 0.00004 0.00000 0.00004 0.00000 0.00004 0.00007 D16 -3.14157 0.00000 0.00003 0.00001 0.00003 -3.14154 D17 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 D20 3.14156 0.00000 -0.00003 0.00000 -0.00002 3.14153 D21 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D22 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 D23 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D24 3.14148 0.00000 -0.00001 -0.00001 -0.00001 3.14146 D25 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D26 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 D27 0.00002 0.00000 0.00004 0.00001 0.00005 0.00007 D28 3.14100 0.00002 -0.00002 0.00007 0.00005 3.14105 D29 3.14142 -0.00001 0.00040 0.00011 0.00051 -3.14126 D30 3.13998 0.00000 0.00052 0.00017 0.00069 3.14067 D31 3.13907 0.00000 0.00016 0.00009 0.00025 3.13932 D32 -3.14150 0.00000 0.00004 0.00001 0.00005 -3.14145 D33 -0.00052 0.00002 -0.00002 0.00007 0.00005 -0.00047 D34 -0.00010 -0.00001 0.00040 0.00011 0.00051 0.00041 D35 -0.00154 0.00000 0.00052 0.00017 0.00069 -0.00085 D36 -0.00245 0.00000 0.00016 0.00009 0.00025 -0.00220 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.036165 0.001800 NO RMS Displacement 0.006510 0.001200 NO Predicted change in Energy=-2.912205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008286 -0.001517 -0.021142 2 6 0 -0.031080 -0.001380 1.380410 3 6 0 1.187422 0.000151 2.084737 4 6 0 2.392612 0.001588 1.358459 5 6 0 2.348200 0.001435 -0.042456 6 7 0 1.161923 -0.000140 -0.720267 7 1 0 1.197443 0.000240 3.170938 8 1 0 -0.922017 -0.002727 -0.603954 9 1 0 -0.984000 -0.002503 1.899313 10 1 0 3.354982 0.002849 1.859314 11 1 0 3.250562 0.002625 -0.643987 12 79 0 1.236208 0.000829 -2.842994 13 79 0 1.282024 -0.001720 -5.469627 14 79 0 3.744666 0.006938 -4.249575 15 79 0 6.146295 0.016716 -3.248181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401738 0.000000 3 C 2.421662 1.407418 0.000000 4 C 2.769047 2.423793 1.407112 0.000000 5 C 2.356584 2.772278 2.423295 1.401619 0.000000 6 N 1.363146 2.415802 2.805120 2.415719 1.366266 7 H 3.412208 2.171465 1.086247 2.171062 3.413230 8 H 1.083778 2.175195 3.417426 3.851992 3.318074 9 H 2.154105 1.085043 2.179327 3.419657 3.856688 10 H 3.853272 3.419763 2.179251 1.084902 2.151823 11 H 3.317837 3.855823 3.420890 2.178501 1.084481 12 Au 3.084091 4.409440 4.927972 4.357692 3.013227 13 Au 5.599187 6.974759 7.554957 6.917816 5.530907 14 Au 5.653704 6.778869 6.831036 5.768720 4.432832 15 Au 6.949315 7.719076 7.282218 5.942347 4.970154 6 7 8 9 10 6 N 0.000000 7 H 3.891367 0.000000 8 H 2.087185 4.329195 0.000000 9 H 3.386324 2.525022 2.504034 0.000000 10 H 3.385816 2.524943 4.935629 4.339170 0.000000 11 H 2.090033 4.332315 4.172774 4.939627 2.505478 12 Au 2.124027 6.014056 3.109863 5.236297 5.157607 13 Au 4.750879 8.640979 5.341590 7.709484 7.616466 14 Au 4.373400 7.845534 5.921873 7.756881 6.121307 15 Au 5.588791 8.105337 7.546744 8.794212 5.820492 11 12 13 14 15 11 H 0.000000 12 Au 2.982156 0.000000 13 Au 5.211714 2.627035 0.000000 14 Au 3.639289 2.875912 2.748309 0.000000 15 Au 3.894521 4.926803 5.347550 2.602058 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2088725 0.1399735 0.0838095 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 899.5060425358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11476. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228465081 A.U. after 9 cycles Convg = 0.9388D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2564 LenP2D= 11476. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195783 -0.000003810 -0.000457758 2 6 -0.000020987 -0.000009908 -0.000004356 3 6 0.000066771 0.000002118 -0.000034902 4 6 -0.000028202 -0.000003772 0.000144953 5 6 -0.000155168 -0.000003330 -0.000362142 6 7 0.000323622 0.000044420 0.000553099 7 1 -0.000016844 0.000001557 0.000001144 8 1 0.000019293 0.000001726 -0.000006902 9 1 0.000003216 0.000000411 0.000021531 10 1 -0.000001478 0.000000014 0.000006389 11 1 -0.000000263 0.000000245 0.000006539 12 79 -0.000166889 -0.000047388 0.000415669 13 79 -0.000387183 0.000008911 -0.000259479 14 79 0.000673911 0.000014479 0.000002261 15 79 -0.000114016 -0.000005672 -0.000026044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673911 RMS 0.000196262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401183 RMS 0.000085160 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.51D+00 RLast= 2.42D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00092 0.00811 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02169 Eigenvalues --- 0.02207 0.02241 0.02531 0.03389 0.06673 Eigenvalues --- 0.07933 0.08251 0.10915 0.14658 0.16000 Eigenvalues --- 0.16005 0.16009 0.16065 0.16222 0.16654 Eigenvalues --- 0.22016 0.22022 0.31124 0.35218 0.35263 Eigenvalues --- 0.35353 0.35369 0.35409 0.41054 0.42004 Eigenvalues --- 0.44584 0.45460 0.51571 0.556481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96522695D-06. Quartic linear search produced a step of 1.06678. Iteration 1 RMS(Cart)= 0.00960774 RMS(Int)= 0.00002897 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64890 0.00003 -0.00015 0.00000 -0.00016 2.64875 R2 2.57597 -0.00010 0.00048 0.00000 0.00048 2.57645 R3 2.04804 -0.00001 0.00003 -0.00002 0.00000 2.04805 R4 2.65963 0.00005 -0.00002 0.00008 0.00006 2.65969 R5 2.05044 0.00001 0.00000 0.00001 0.00001 2.05044 R6 2.65906 -0.00003 -0.00004 -0.00005 -0.00008 2.65897 R7 2.05271 0.00000 -0.00002 0.00000 -0.00002 2.05269 R8 2.64868 0.00011 -0.00009 0.00013 0.00004 2.64872 R9 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R10 2.58187 -0.00027 -0.00001 -0.00032 -0.00033 2.58154 R11 2.04937 0.00000 0.00002 -0.00001 0.00000 2.04937 R12 4.01383 -0.00019 0.00001 -0.00063 -0.00060 4.01323 R13 8.97786 -0.00005 0.00004 -0.00034 -0.00032 8.97754 R14 8.26453 0.00011 0.01132 0.00576 0.01707 8.28159 R15 10.56129 0.00000 0.01531 0.01419 0.02950 10.59078 R16 4.96438 0.00014 0.00019 0.00036 0.00057 4.96495 R17 5.43469 0.00016 -0.00058 0.00307 0.00250 5.43719 R18 5.19355 0.00040 -0.00304 0.00274 -0.00030 5.19325 R19 4.91718 -0.00011 0.00057 -0.00052 0.00005 4.91723 A1 2.12559 -0.00010 0.00045 -0.00022 0.00024 2.12583 A2 2.12231 0.00006 -0.00031 0.00015 -0.00016 2.12215 A3 2.03528 0.00004 -0.00014 0.00007 -0.00007 2.03521 A4 2.07864 -0.00002 0.00009 0.00000 0.00009 2.07873 A5 2.08570 0.00004 -0.00028 0.00007 -0.00020 2.08549 A6 2.11885 -0.00002 0.00019 -0.00007 0.00011 2.11896 A7 2.07514 0.00002 -0.00029 0.00007 -0.00022 2.07492 A8 2.10413 -0.00002 0.00021 -0.00007 0.00014 2.10427 A9 2.10392 0.00000 0.00008 0.00000 0.00008 2.10399 A10 2.08145 -0.00004 0.00008 -0.00007 0.00001 2.08146 A11 2.11938 0.00002 0.00008 0.00004 0.00012 2.11950 A12 2.08235 0.00002 -0.00016 0.00003 -0.00013 2.08222 A13 2.12159 -0.00006 0.00055 -0.00010 0.00045 2.12204 A14 2.12707 0.00003 -0.00019 0.00002 -0.00017 2.12690 A15 2.03452 0.00003 -0.00036 0.00008 -0.00028 2.03424 A16 2.08395 0.00020 -0.00088 0.00031 -0.00057 2.08338 A17 2.14431 -0.00017 -0.00264 -0.00095 -0.00359 2.14072 A18 2.13461 -0.00023 -0.00519 -0.00191 -0.00710 2.12751 A19 2.74108 -0.00018 -0.00580 -0.00168 -0.00748 2.73359 A20 3.07240 0.00019 0.00664 0.00272 0.00937 3.08176 A21 2.05492 -0.00004 0.00352 0.00064 0.00416 2.05908 A22 2.06462 0.00002 0.00607 0.00160 0.00768 2.07230 A23 1.45815 -0.00003 0.00669 0.00137 0.00806 1.46621 A24 0.98847 -0.00001 0.00752 0.00241 0.00993 0.99841 A25 1.06645 -0.00002 -0.00400 -0.00177 -0.00578 1.06067 A26 1.07615 0.00004 -0.00145 -0.00081 -0.00226 1.07389 A27 2.23550 -0.00005 -0.00078 0.00169 0.00091 2.23641 A28 3.07666 0.00007 0.00040 -0.00119 -0.00079 3.07586 A29 3.14104 0.00000 -0.00125 -0.00007 -0.00134 3.13970 D1 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00005 D2 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 D3 3.14153 0.00000 0.00000 0.00001 0.00002 3.14155 D4 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D5 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 D6 -3.14096 -0.00004 -0.00005 -0.00024 -0.00029 -3.14125 D7 3.14130 0.00002 -0.00055 0.00004 -0.00052 3.14078 D8 -3.13909 0.00001 -0.00185 -0.00013 -0.00196 -3.14105 D9 -0.02831 0.00000 -0.00030 -0.00006 -0.00036 -0.02867 D10 3.14158 0.00000 -0.00005 -0.00001 -0.00006 3.14152 D11 0.00063 -0.00004 -0.00006 -0.00024 -0.00030 0.00033 D12 -0.00029 0.00002 -0.00057 0.00004 -0.00053 -0.00082 D13 0.00251 0.00002 -0.00186 -0.00013 -0.00197 0.00054 D14 3.11328 0.00000 -0.00031 -0.00006 -0.00037 3.11291 D15 0.00007 0.00000 0.00004 0.00000 0.00003 0.00011 D16 -3.14154 0.00000 0.00003 -0.00001 0.00002 -3.14152 D17 -3.14158 0.00000 0.00002 0.00001 0.00003 -3.14155 D18 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D19 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00005 D20 3.14153 0.00000 -0.00002 0.00000 -0.00002 3.14151 D21 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D22 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 D23 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D24 3.14146 0.00000 -0.00001 0.00001 0.00000 3.14147 D25 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D26 -0.00009 0.00000 -0.00002 0.00001 -0.00001 -0.00010 D27 0.00007 0.00000 0.00005 0.00000 0.00005 0.00012 D28 3.14105 0.00004 0.00006 0.00022 0.00028 3.14133 D29 -3.14126 -0.00002 0.00054 -0.00005 0.00051 -3.14075 D30 3.14067 -0.00001 0.00074 0.00005 0.00079 3.14147 D31 3.13932 0.00000 0.00026 0.00009 0.00036 3.13968 D32 -3.14145 0.00000 0.00005 0.00000 0.00004 -3.14141 D33 -0.00047 0.00004 0.00005 0.00022 0.00027 -0.00021 D34 0.00041 -0.00002 0.00054 -0.00005 0.00050 0.00091 D35 -0.00085 -0.00001 0.00074 0.00004 0.00079 -0.00006 D36 -0.00220 0.00000 0.00026 0.00009 0.00035 -0.00185 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.057484 0.001800 NO RMS Displacement 0.009637 0.001200 NO Predicted change in Energy=-3.592422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004857 -0.001292 -0.022762 2 6 0 -0.033693 -0.001587 1.378597 3 6 0 1.181721 -0.000168 2.088301 4 6 0 2.389906 0.001635 1.367102 5 6 0 2.351373 0.001904 -0.034011 6 7 0 1.168412 0.000387 -0.717240 7 1 0 1.187109 -0.000431 3.174523 8 1 0 -0.916164 -0.002382 -0.609360 9 1 0 -0.988951 -0.002955 1.893191 10 1 0 3.350231 0.002845 1.871869 11 1 0 3.256354 0.003382 -0.631596 12 79 0 1.243726 0.001483 -2.839614 13 79 0 1.274130 -0.001887 -5.466772 14 79 0 3.744421 0.005393 -4.262639 15 79 0 6.153235 0.017057 -3.278600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401656 0.000000 3 C 2.421684 1.407449 0.000000 4 C 2.768866 2.423628 1.407068 0.000000 5 C 2.356260 2.772005 2.423282 1.401642 0.000000 6 N 1.363401 2.416111 2.805572 2.415891 1.366090 7 H 3.412245 2.171569 1.086236 2.171059 3.413240 8 H 1.083780 2.175024 3.417382 3.851820 3.317807 9 H 2.153908 1.085047 2.179425 3.419570 3.856410 10 H 3.853084 3.419689 2.179285 1.084904 2.151765 11 H 3.317559 3.855556 3.420811 2.178423 1.084482 12 Au 3.081172 4.407392 4.928305 4.360067 3.016338 13 Au 5.592232 6.969181 7.555638 6.924363 5.538535 14 Au 5.659831 6.789531 6.848496 5.790397 4.452178 15 Au 6.965839 7.743895 7.315728 5.978748 4.998174 6 7 8 9 10 6 N 0.000000 7 H 3.891808 0.000000 8 H 2.087367 4.329149 0.000000 9 H 3.386528 2.525283 2.503610 0.000000 10 H 3.385827 2.525077 4.935448 4.339237 0.000000 11 H 2.089700 4.332243 4.172581 4.939353 2.505225 12 Au 2.123710 6.014404 3.104701 5.233002 5.160953 13 Au 4.750709 8.641734 5.328399 7.700039 7.626655 14 Au 4.382431 7.864557 5.921787 7.765251 6.147161 15 Au 5.604401 8.142820 7.556561 8.818086 5.863819 11 12 13 14 15 11 H 0.000000 12 Au 2.987645 0.000000 13 Au 5.225722 2.627336 0.000000 14 Au 3.663699 2.877237 2.748149 0.000000 15 Au 3.924123 4.929121 5.347347 2.602086 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2090984 0.1394785 0.0836681 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.9488311409 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11471. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228470107 A.U. after 10 cycles Convg = 0.4886D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11471. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146942 -0.000002682 -0.000494503 2 6 -0.000019111 -0.000010228 0.000012981 3 6 0.000060543 0.000003297 -0.000058081 4 6 -0.000021697 -0.000004376 0.000141863 5 6 0.000001402 -0.000002772 -0.000564268 6 7 0.000001491 0.000051154 0.000780016 7 1 -0.000020973 0.000001797 0.000004633 8 1 0.000029849 -0.000000197 -0.000012318 9 1 0.000012661 0.000000420 0.000035179 10 1 -0.000008045 0.000000092 0.000016549 11 1 -0.000007170 -0.000001434 0.000009976 12 79 -0.000004293 -0.000058579 0.000327853 13 79 -0.000347450 0.000006013 -0.000218539 14 79 0.000601359 0.000033088 0.000049105 15 79 -0.000131623 -0.000015593 -0.000030446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780016 RMS 0.000204959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374162 RMS 0.000089619 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.40D+00 RLast= 4.09D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00088 0.00687 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02169 Eigenvalues --- 0.02206 0.02225 0.02382 0.03325 0.06491 Eigenvalues --- 0.07411 0.08517 0.10931 0.14134 0.16000 Eigenvalues --- 0.16002 0.16007 0.16067 0.16244 0.16691 Eigenvalues --- 0.22013 0.22024 0.31471 0.35219 0.35272 Eigenvalues --- 0.35352 0.35368 0.35428 0.41053 0.41960 Eigenvalues --- 0.44516 0.45378 0.51710 0.539971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87151785D-06. Quartic linear search produced a step of 0.65450. Iteration 1 RMS(Cart)= 0.00646927 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64875 0.00005 -0.00010 0.00005 -0.00005 2.64870 R2 2.57645 -0.00017 0.00031 -0.00018 0.00014 2.57659 R3 2.04805 -0.00002 0.00000 -0.00004 -0.00003 2.04801 R4 2.65969 0.00005 0.00004 0.00008 0.00012 2.65981 R5 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R6 2.65897 -0.00002 -0.00005 -0.00003 -0.00008 2.65889 R7 2.05269 0.00001 -0.00001 0.00001 0.00000 2.05268 R8 2.64872 0.00010 0.00003 0.00015 0.00018 2.64890 R9 2.05017 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58154 -0.00025 -0.00022 -0.00029 -0.00051 2.58103 R11 2.04937 -0.00001 0.00000 -0.00001 -0.00001 2.04936 R12 4.01323 -0.00017 -0.00039 -0.00048 -0.00085 4.01238 R13 8.97754 -0.00006 -0.00021 -0.00008 -0.00031 8.97723 R14 8.28159 0.00013 0.01117 0.00221 0.01338 8.29498 R15 10.59078 0.00001 0.01931 0.00175 0.02106 10.61184 R16 4.96495 0.00012 0.00037 0.00044 0.00083 4.96578 R17 5.43719 0.00005 0.00164 0.00190 0.00355 5.44073 R18 5.19325 0.00037 -0.00020 0.00311 0.00292 5.19617 R19 4.91723 -0.00014 0.00003 -0.00064 -0.00060 4.91663 A1 2.12583 -0.00014 0.00015 -0.00040 -0.00024 2.12558 A2 2.12215 0.00009 -0.00011 0.00028 0.00017 2.12232 A3 2.03521 0.00005 -0.00005 0.00012 0.00007 2.03528 A4 2.07873 -0.00003 0.00006 -0.00004 0.00002 2.07876 A5 2.08549 0.00006 -0.00013 0.00019 0.00006 2.08555 A6 2.11896 -0.00003 0.00007 -0.00015 -0.00008 2.11888 A7 2.07492 0.00005 -0.00014 0.00020 0.00006 2.07498 A8 2.10427 -0.00004 0.00009 -0.00016 -0.00007 2.10420 A9 2.10399 -0.00001 0.00005 -0.00004 0.00001 2.10400 A10 2.08146 -0.00005 0.00000 -0.00010 -0.00010 2.08136 A11 2.11950 0.00001 0.00008 0.00000 0.00007 2.11958 A12 2.08222 0.00004 -0.00008 0.00011 0.00002 2.08225 A13 2.12204 -0.00011 0.00029 -0.00032 -0.00003 2.12202 A14 2.12690 0.00005 -0.00011 0.00011 0.00000 2.12691 A15 2.03424 0.00006 -0.00018 0.00021 0.00002 2.03426 A16 2.08338 0.00028 -0.00037 0.00066 0.00029 2.08367 A17 2.14072 -0.00010 -0.00235 -0.00016 -0.00250 2.13822 A18 2.12751 -0.00019 -0.00465 -0.00061 -0.00526 2.12225 A19 2.73359 -0.00015 -0.00490 -0.00027 -0.00517 2.72842 A20 3.08176 0.00016 0.00613 0.00042 0.00655 3.08832 A21 2.05908 -0.00018 0.00272 -0.00050 0.00222 2.06129 A22 2.07230 -0.00009 0.00502 -0.00005 0.00497 2.07727 A23 1.46621 -0.00014 0.00527 -0.00039 0.00488 1.47109 A24 0.99841 -0.00012 0.00650 -0.00024 0.00626 1.00467 A25 1.06067 -0.00006 -0.00378 -0.00026 -0.00405 1.05663 A26 1.07389 0.00003 -0.00148 0.00018 -0.00129 1.07260 A27 2.23641 -0.00006 0.00060 -0.00023 0.00036 2.23678 A28 3.07586 0.00007 -0.00052 0.00063 0.00011 3.07597 A29 3.13970 0.00002 -0.00088 0.00020 -0.00069 3.13901 D1 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D2 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D3 3.14155 0.00000 0.00001 0.00002 0.00004 3.14159 D4 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 D5 -0.00006 0.00000 -0.00003 -0.00001 -0.00004 -0.00011 D6 -3.14125 -0.00005 -0.00019 -0.00027 -0.00046 3.14147 D7 3.14078 0.00002 -0.00034 0.00018 -0.00017 3.14061 D8 -3.14105 0.00003 -0.00128 0.00033 -0.00095 3.14119 D9 -0.02867 0.00000 -0.00024 -0.00002 -0.00025 -0.02893 D10 3.14152 0.00000 -0.00004 -0.00001 -0.00005 3.14147 D11 0.00033 -0.00005 -0.00020 -0.00027 -0.00047 -0.00013 D12 -0.00082 0.00002 -0.00035 0.00018 -0.00017 -0.00099 D13 0.00054 0.00003 -0.00129 0.00033 -0.00095 -0.00041 D14 3.11291 0.00000 -0.00024 -0.00002 -0.00026 3.11265 D15 0.00011 0.00000 0.00002 -0.00003 -0.00001 0.00010 D16 -3.14152 0.00000 0.00001 -0.00002 -0.00001 -3.14152 D17 -3.14155 0.00000 0.00002 0.00000 0.00001 -3.14153 D18 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D19 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00006 D20 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 D21 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D22 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00005 D23 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D24 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D25 3.14156 0.00000 -0.00001 0.00001 -0.00001 3.14155 D26 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00009 D27 0.00012 0.00000 0.00003 -0.00001 0.00002 0.00014 D28 3.14133 0.00005 0.00018 0.00024 0.00042 -3.14143 D29 -3.14075 -0.00002 0.00033 -0.00019 0.00015 -3.14060 D30 3.14147 -0.00001 0.00052 -0.00014 0.00039 -3.14133 D31 3.13968 0.00000 0.00023 0.00001 0.00024 3.13992 D32 -3.14141 0.00000 0.00003 -0.00001 0.00001 -3.14140 D33 -0.00021 0.00005 0.00017 0.00024 0.00041 0.00021 D34 0.00091 -0.00002 0.00033 -0.00019 0.00014 0.00104 D35 -0.00006 -0.00002 0.00051 -0.00014 0.00038 0.00031 D36 -0.00185 0.00000 0.00023 0.00000 0.00023 -0.00162 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.038311 0.001800 NO RMS Displacement 0.006483 0.001200 NO Predicted change in Energy=-2.395660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002800 -0.001194 -0.023933 2 6 0 -0.035553 -0.001712 1.377315 3 6 0 1.177910 -0.000295 2.090473 4 6 0 2.388126 0.001721 1.372773 5 6 0 2.353482 0.002186 -0.028537 6 7 0 1.172635 0.000660 -0.714881 7 1 0 1.180165 -0.000723 3.176704 8 1 0 -0.912348 -0.002238 -0.613220 9 1 0 -0.992222 -0.003228 1.889293 10 1 0 3.347036 0.002940 1.880229 11 1 0 3.260112 0.003821 -0.623607 12 79 0 1.249066 0.001263 -2.836766 13 79 0 1.267804 -0.001576 -5.464474 14 79 0 3.745222 0.004703 -4.271507 15 79 0 6.158317 0.017057 -3.298874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401630 0.000000 3 C 2.421732 1.407512 0.000000 4 C 2.768993 2.423686 1.407026 0.000000 5 C 2.356288 2.771989 2.423257 1.401738 0.000000 6 N 1.363473 2.415989 2.805359 2.415723 1.365822 7 H 3.412255 2.171584 1.086234 2.171024 3.413246 8 H 1.083761 2.175086 3.417475 3.851923 3.317758 9 H 2.153925 1.085053 2.179439 3.419587 3.856401 10 H 3.853213 3.419774 2.179294 1.084906 2.151868 11 H 3.317563 3.855532 3.420791 2.178507 1.084477 12 Au 3.078831 4.405534 4.927752 4.360925 3.017596 13 Au 5.586942 6.964827 7.555482 6.928425 5.543295 14 Au 5.664768 6.797315 6.860460 5.805137 4.465395 15 Au 6.977459 7.760871 7.338243 6.003237 5.017181 6 7 8 9 10 6 N 0.000000 7 H 3.891592 0.000000 8 H 2.087461 4.329220 0.000000 9 H 3.386494 2.525213 2.503788 0.000000 10 H 3.385649 2.525112 4.935551 4.339272 0.000000 11 H 2.089474 4.332270 4.172477 4.939338 2.505345 12 Au 2.123261 6.013865 3.100947 5.230585 5.162511 13 Au 4.750547 8.641623 5.318620 7.693218 7.633341 14 Au 4.389512 7.877525 5.922505 7.771673 6.164610 15 Au 5.615543 8.167951 7.563558 8.834461 5.892929 11 12 13 14 15 11 H 0.000000 12 Au 2.990382 0.000000 13 Au 5.234817 2.627777 0.000000 14 Au 3.680015 2.879113 2.749693 0.000000 15 Au 3.944214 4.930978 5.348578 2.601768 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2092704 0.1390842 0.0835535 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.5196123282 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11468. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.79D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228473403 A.U. after 9 cycles Convg = 0.9845D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11468. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074484 -0.000001466 -0.000370824 2 6 -0.000013057 -0.000005186 0.000019682 3 6 0.000030420 0.000001954 -0.000056703 4 6 -0.000007855 -0.000001780 0.000085195 5 6 0.000111208 -0.000001109 -0.000484662 6 7 -0.000205041 0.000034132 0.000695395 7 1 -0.000019287 0.000001460 0.000005662 8 1 0.000028308 -0.000002471 -0.000014770 9 1 0.000014928 0.000000245 0.000032395 10 1 -0.000012948 0.000000261 0.000021078 11 1 -0.000014035 -0.000002698 0.000010361 12 79 0.000110363 -0.000041190 0.000124665 13 79 -0.000178347 -0.000002369 -0.000083058 14 79 0.000324628 0.000040200 0.000032176 15 79 -0.000094800 -0.000019983 -0.000016592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695395 RMS 0.000157664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239518 RMS 0.000068922 Search for a local minimum. Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.38D+00 RLast= 2.94D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00087 0.00638 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02169 Eigenvalues --- 0.02186 0.02209 0.02421 0.03239 0.06267 Eigenvalues --- 0.07356 0.08971 0.10955 0.13430 0.15999 Eigenvalues --- 0.16000 0.16007 0.16068 0.16245 0.16760 Eigenvalues --- 0.22008 0.22028 0.28150 0.35218 0.35272 Eigenvalues --- 0.35350 0.35363 0.35409 0.41055 0.41541 Eigenvalues --- 0.44447 0.45193 0.51176 0.520461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30139897D-06. Quartic linear search produced a step of 0.63335. Iteration 1 RMS(Cart)= 0.00307386 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64870 0.00005 -0.00003 0.00008 0.00005 2.64875 R2 2.57659 -0.00017 0.00009 -0.00026 -0.00018 2.57641 R3 2.04801 -0.00002 -0.00002 -0.00003 -0.00005 2.04796 R4 2.65981 0.00003 0.00007 0.00003 0.00010 2.65991 R5 2.05045 0.00000 0.00001 0.00000 0.00001 2.05046 R6 2.65889 -0.00001 -0.00005 0.00002 -0.00003 2.65886 R7 2.05268 0.00001 0.00000 0.00001 0.00001 2.05270 R8 2.64890 0.00006 0.00011 0.00008 0.00019 2.64909 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58103 -0.00015 -0.00032 -0.00010 -0.00042 2.58061 R11 2.04936 -0.00002 -0.00001 -0.00003 -0.00004 2.04933 R12 4.01238 -0.00009 -0.00054 0.00005 -0.00048 4.01190 R13 8.97723 -0.00005 -0.00019 0.00012 -0.00008 8.97715 R14 8.29498 0.00011 0.00847 -0.00043 0.00804 8.30302 R15 10.61184 0.00001 0.01334 -0.00260 0.01073 10.62257 R16 4.96578 0.00005 0.00053 0.00009 0.00062 4.96640 R17 5.44073 -0.00005 0.00225 -0.00027 0.00198 5.44271 R18 5.19617 0.00020 0.00185 0.00130 0.00314 5.19931 R19 4.91663 -0.00011 -0.00038 -0.00038 -0.00076 4.91587 A1 2.12558 -0.00012 -0.00015 -0.00035 -0.00050 2.12508 A2 2.12232 0.00008 0.00011 0.00027 0.00037 2.12269 A3 2.03528 0.00004 0.00005 0.00008 0.00013 2.03541 A4 2.07876 -0.00002 0.00001 -0.00006 -0.00004 2.07871 A5 2.08555 0.00005 0.00004 0.00021 0.00025 2.08580 A6 2.11888 -0.00003 -0.00005 -0.00016 -0.00021 2.11867 A7 2.07498 0.00005 0.00004 0.00021 0.00025 2.07523 A8 2.10420 -0.00004 -0.00004 -0.00016 -0.00020 2.10400 A9 2.10400 -0.00001 0.00001 -0.00006 -0.00005 2.10395 A10 2.08136 -0.00004 -0.00006 -0.00009 -0.00015 2.08121 A11 2.11958 0.00000 0.00005 -0.00007 -0.00002 2.11956 A12 2.08225 0.00004 0.00002 0.00015 0.00017 2.08242 A13 2.12202 -0.00010 -0.00002 -0.00035 -0.00037 2.12165 A14 2.12691 0.00005 0.00000 0.00016 0.00016 2.12707 A15 2.03426 0.00005 0.00002 0.00019 0.00020 2.03446 A16 2.08367 0.00024 0.00018 0.00063 0.00081 2.08448 A17 2.13822 -0.00003 -0.00159 0.00061 -0.00097 2.13725 A18 2.12225 -0.00012 -0.00333 0.00049 -0.00284 2.11941 A19 2.72842 -0.00009 -0.00328 0.00065 -0.00262 2.72580 A20 3.08832 0.00010 0.00415 -0.00081 0.00335 3.09166 A21 2.06129 -0.00021 0.00140 -0.00124 0.00016 2.06146 A22 2.07727 -0.00012 0.00315 -0.00112 0.00203 2.07929 A23 1.47109 -0.00015 0.00309 -0.00128 0.00181 1.47290 A24 1.00467 -0.00014 0.00397 -0.00143 0.00253 1.00720 A25 1.05663 -0.00007 -0.00256 0.00020 -0.00237 1.05426 A26 1.07260 0.00001 -0.00082 0.00031 -0.00051 1.07209 A27 2.23678 -0.00005 0.00023 -0.00047 -0.00024 2.23654 A28 3.07597 0.00005 0.00007 0.00054 0.00061 3.07658 A29 3.13901 0.00004 -0.00044 0.00040 -0.00004 3.13897 D1 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 D2 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D3 3.14159 0.00000 0.00002 0.00000 0.00003 -3.14156 D4 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D5 -0.00011 0.00000 -0.00003 0.00001 -0.00002 -0.00013 D6 3.14147 -0.00004 -0.00029 -0.00001 -0.00030 3.14117 D7 3.14061 0.00001 -0.00011 0.00015 0.00005 3.14066 D8 3.14119 0.00003 -0.00060 0.00048 -0.00011 3.14108 D9 -0.02893 0.00000 -0.00016 0.00003 -0.00013 -0.02906 D10 3.14147 0.00000 -0.00003 0.00001 -0.00002 3.14145 D11 -0.00013 -0.00004 -0.00029 -0.00001 -0.00030 -0.00043 D12 -0.00099 0.00001 -0.00011 0.00015 0.00004 -0.00095 D13 -0.00041 0.00003 -0.00060 0.00048 -0.00012 -0.00053 D14 3.11265 0.00000 -0.00016 0.00003 -0.00013 3.11252 D15 0.00010 0.00000 -0.00001 -0.00001 -0.00001 0.00008 D16 -3.14152 0.00000 0.00000 -0.00001 -0.00002 -3.14154 D17 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D18 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D19 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00007 D20 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D21 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D22 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00005 D23 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D24 3.14148 0.00000 0.00001 0.00001 0.00002 3.14150 D25 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D26 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D27 0.00014 0.00000 0.00002 -0.00001 0.00000 0.00015 D28 -3.14143 0.00003 0.00027 0.00000 0.00027 -3.14117 D29 -3.14060 -0.00001 0.00009 -0.00016 -0.00006 -3.14066 D30 -3.14133 -0.00001 0.00024 -0.00021 0.00004 -3.14129 D31 3.13992 0.00000 0.00015 -0.00004 0.00011 3.14003 D32 -3.14140 0.00000 0.00001 -0.00001 0.00000 -3.14140 D33 0.00021 0.00003 0.00026 0.00000 0.00026 0.00047 D34 0.00104 -0.00001 0.00009 -0.00016 -0.00007 0.00098 D35 0.00031 -0.00002 0.00024 -0.00021 0.00003 0.00035 D36 -0.00162 0.00000 0.00015 -0.00004 0.00011 -0.00152 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.017713 0.001800 NO RMS Displacement 0.003077 0.001200 NO Predicted change in Energy=-1.232934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002123 -0.001206 -0.024525 2 6 0 -0.036552 -0.001764 1.376711 3 6 0 1.176132 -0.000293 2.091296 4 6 0 2.387339 0.001800 1.375303 5 6 0 2.354448 0.002278 -0.026149 6 7 0 1.174403 0.000707 -0.713428 7 1 0 1.176920 -0.000735 3.177536 8 1 0 -0.910722 -0.002260 -0.615225 9 1 0 -0.993708 -0.003330 1.887785 10 1 0 3.345527 0.003060 1.884125 11 1 0 3.261709 0.003952 -0.620221 12 79 0 1.252363 0.000836 -2.835004 13 79 0 1.264161 -0.001227 -5.463084 14 79 0 3.746192 0.004722 -4.275882 15 79 0 6.160862 0.016844 -3.308247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401659 0.000000 3 C 2.421773 1.407565 0.000000 4 C 2.769306 2.423895 1.407008 0.000000 5 C 2.356574 2.772168 2.423223 1.401839 0.000000 6 N 1.363379 2.415595 2.804725 2.415371 1.365599 7 H 3.412233 2.171517 1.086240 2.170982 3.413236 8 H 1.083734 2.175311 3.417633 3.852197 3.317886 9 H 2.154107 1.085056 2.179366 3.419671 3.856595 10 H 3.853534 3.419935 2.179267 1.084908 2.152065 11 H 3.317752 3.855684 3.420815 2.178680 1.084456 12 Au 3.077747 4.404526 4.926890 4.360603 3.017326 13 Au 5.584030 6.962373 7.554892 6.930013 5.545178 14 Au 5.667798 6.801544 6.866308 5.812262 4.471821 15 Au 6.983233 7.768985 7.348666 6.014595 5.026049 6 7 8 9 10 6 N 0.000000 7 H 3.890965 0.000000 8 H 2.087438 4.329351 0.000000 9 H 3.386300 2.524894 2.504385 0.000000 10 H 3.385420 2.525032 4.935832 4.339242 0.000000 11 H 2.089388 4.332358 4.172438 4.939506 2.505749 12 Au 2.123008 6.013013 3.099414 5.229683 5.162511 13 Au 4.750504 8.641060 5.313365 7.689814 7.636333 14 Au 4.393767 7.883821 5.923454 7.775443 6.173024 15 Au 5.621221 8.179570 7.567036 8.842343 5.906524 11 12 13 14 15 11 H 0.000000 12 Au 2.990442 0.000000 13 Au 5.238658 2.628107 0.000000 14 Au 3.687625 2.880161 2.751356 0.000000 15 Au 3.953573 4.931286 5.349891 2.601365 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2093585 0.1388839 0.0834951 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.3041683858 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228475018 A.U. after 9 cycles Convg = 0.6219D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011206 -0.000000612 -0.000175841 2 6 -0.000007033 -0.000000851 0.000015359 3 6 -0.000000394 0.000001419 -0.000035020 4 6 0.000003307 -0.000000022 0.000020227 5 6 0.000124596 0.000000212 -0.000248393 6 7 -0.000232914 0.000016623 0.000401436 7 1 -0.000013571 0.000000845 0.000003712 8 1 0.000016785 -0.000003900 -0.000012881 9 1 0.000009103 -0.000000008 0.000017035 10 1 -0.000013014 0.000000328 0.000017785 11 1 -0.000012827 -0.000003048 0.000007247 12 79 0.000121576 -0.000021506 -0.000031331 13 79 -0.000011205 -0.000008326 0.000029930 14 79 0.000064471 0.000038405 -0.000011643 15 79 -0.000037673 -0.000019559 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401436 RMS 0.000088508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138172 RMS 0.000037755 Search for a local minimum. Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.31D+00 RLast= 1.56D-02 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00088 0.00627 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02132 0.02148 0.02159 Eigenvalues --- 0.02170 0.02208 0.02614 0.03168 0.06447 Eigenvalues --- 0.07305 0.09621 0.10856 0.11863 0.15995 Eigenvalues --- 0.16000 0.16007 0.16066 0.16107 0.16875 Eigenvalues --- 0.21926 0.22026 0.22482 0.35217 0.35261 Eigenvalues --- 0.35350 0.35359 0.35390 0.41056 0.41248 Eigenvalues --- 0.44475 0.45108 0.50169 0.520591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.03457061D-07. Quartic linear search produced a step of 0.44576. Iteration 1 RMS(Cart)= 0.00045164 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64875 0.00003 0.00002 0.00006 0.00008 2.64883 R2 2.57641 -0.00010 -0.00008 -0.00018 -0.00026 2.57616 R3 2.04796 -0.00001 -0.00002 -0.00001 -0.00003 2.04793 R4 2.65991 0.00001 0.00004 -0.00001 0.00004 2.65995 R5 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R6 2.65886 0.00001 -0.00002 0.00003 0.00002 2.65888 R7 2.05270 0.00000 0.00001 0.00001 0.00001 2.05271 R8 2.64909 0.00002 0.00009 0.00000 0.00009 2.64918 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58061 -0.00003 -0.00019 0.00004 -0.00015 2.58046 R11 2.04933 -0.00001 -0.00002 -0.00002 -0.00004 2.04929 R12 4.01190 -0.00001 -0.00021 0.00026 0.00005 4.01196 R13 8.97715 -0.00003 -0.00004 0.00011 0.00007 8.97722 R14 8.30302 0.00008 0.00358 -0.00110 0.00249 8.30550 R15 10.62257 0.00000 0.00478 -0.00333 0.00145 10.62402 R16 4.96640 -0.00001 0.00028 -0.00017 0.00011 4.96651 R17 5.44271 -0.00008 0.00088 -0.00077 0.00012 5.44283 R18 5.19931 0.00003 0.00140 -0.00023 0.00117 5.20048 R19 4.91587 -0.00005 -0.00034 -0.00007 -0.00041 4.91546 A1 2.12508 -0.00006 -0.00022 -0.00017 -0.00039 2.12469 A2 2.12269 0.00005 0.00017 0.00014 0.00031 2.12300 A3 2.03541 0.00002 0.00006 0.00003 0.00008 2.03550 A4 2.07871 -0.00001 -0.00002 -0.00004 -0.00006 2.07865 A5 2.08580 0.00003 0.00011 0.00013 0.00024 2.08604 A6 2.11867 -0.00002 -0.00009 -0.00009 -0.00018 2.11849 A7 2.07523 0.00003 0.00011 0.00012 0.00023 2.07546 A8 2.10400 -0.00002 -0.00009 -0.00008 -0.00017 2.10383 A9 2.10395 -0.00001 -0.00002 -0.00004 -0.00006 2.10389 A10 2.08121 -0.00002 -0.00007 -0.00004 -0.00011 2.08110 A11 2.11956 -0.00001 -0.00001 -0.00007 -0.00008 2.11948 A12 2.08242 0.00003 0.00008 0.00011 0.00018 2.08260 A13 2.12165 -0.00006 -0.00016 -0.00020 -0.00036 2.12129 A14 2.12707 0.00004 0.00007 0.00012 0.00019 2.12726 A15 2.03446 0.00003 0.00009 0.00009 0.00018 2.03464 A16 2.08448 0.00013 0.00036 0.00032 0.00069 2.08517 A17 2.13725 0.00001 -0.00043 0.00066 0.00023 2.13747 A18 2.11941 -0.00004 -0.00126 0.00078 -0.00048 2.11893 A19 2.72580 -0.00003 -0.00117 0.00077 -0.00040 2.72540 A20 3.09166 0.00004 0.00149 -0.00100 0.00049 3.09216 A21 2.06146 -0.00014 0.00007 -0.00098 -0.00091 2.06054 A22 2.07929 -0.00009 0.00090 -0.00110 -0.00020 2.07909 A23 1.47290 -0.00009 0.00081 -0.00110 -0.00029 1.47262 A24 1.00720 -0.00009 0.00113 -0.00132 -0.00019 1.00701 A25 1.05426 -0.00005 -0.00106 0.00034 -0.00072 1.05354 A26 1.07209 0.00000 -0.00023 0.00022 -0.00001 1.07208 A27 2.23654 -0.00003 -0.00011 -0.00045 -0.00056 2.23598 A28 3.07658 0.00003 0.00027 0.00039 0.00066 3.07723 A29 3.13897 0.00004 -0.00002 0.00039 0.00037 3.13934 D1 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D2 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D3 -3.14156 0.00000 0.00001 0.00000 0.00002 -3.14154 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -0.00013 0.00000 -0.00001 0.00001 0.00000 -0.00013 D6 3.14117 -0.00002 -0.00013 -0.00004 -0.00018 3.14100 D7 3.14066 0.00000 0.00002 0.00016 0.00018 3.14084 D8 3.14108 0.00003 -0.00005 0.00049 0.00044 3.14151 D9 -0.02906 0.00000 -0.00006 0.00005 0.00000 -0.02906 D10 3.14145 0.00000 -0.00001 0.00001 0.00000 3.14145 D11 -0.00043 -0.00002 -0.00013 -0.00004 -0.00018 -0.00061 D12 -0.00095 0.00000 0.00002 0.00016 0.00018 -0.00077 D13 -0.00053 0.00003 -0.00005 0.00049 0.00044 -0.00009 D14 3.11252 0.00000 -0.00006 0.00006 0.00000 3.11252 D15 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00006 D16 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D17 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D18 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D19 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D20 3.14151 0.00000 0.00000 0.00001 0.00001 3.14153 D21 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D22 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D24 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D25 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D26 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00007 D27 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D28 -3.14117 0.00002 0.00012 0.00004 0.00015 -3.14101 D29 -3.14066 0.00000 -0.00003 -0.00016 -0.00019 -3.14085 D30 -3.14129 -0.00001 0.00002 -0.00021 -0.00019 -3.14148 D31 3.14003 0.00000 0.00005 -0.00005 0.00000 3.14003 D32 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D33 0.00047 0.00002 0.00012 0.00003 0.00015 0.00062 D34 0.00098 0.00000 -0.00003 -0.00017 -0.00020 0.00078 D35 0.00035 -0.00001 0.00001 -0.00021 -0.00020 0.00015 D36 -0.00152 0.00000 0.00005 -0.00005 -0.00001 -0.00153 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-4.214582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002367 -0.001279 -0.024576 2 6 0 -0.036757 -0.001750 1.376705 3 6 0 1.176007 -0.000198 2.091193 4 6 0 2.387325 0.001853 1.375372 5 6 0 2.354489 0.002227 -0.026129 6 7 0 1.174290 0.000603 -0.712985 7 1 0 1.176705 -0.000555 3.177440 8 1 0 -0.910788 -0.002380 -0.615517 9 1 0 -0.993776 -0.003294 1.888036 10 1 0 3.345399 0.003161 1.884409 11 1 0 3.261644 0.003850 -0.620324 12 79 0 1.253502 0.000285 -2.834542 13 79 0 1.263468 -0.000889 -5.462688 14 79 0 3.746718 0.005196 -4.276599 15 79 0 6.161094 0.016553 -3.308805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401703 0.000000 3 C 2.421785 1.407583 0.000000 4 C 2.769565 2.424085 1.407016 0.000000 5 C 2.356859 2.772366 2.423195 1.401886 0.000000 6 N 1.363243 2.415252 2.804178 2.415097 1.365520 7 H 3.412202 2.171437 1.086248 2.170957 3.413215 8 H 1.083716 2.175518 3.417747 3.852428 3.318046 9 H 2.154293 1.085056 2.179275 3.419750 3.856803 10 H 3.853801 3.420054 2.179228 1.084908 2.152221 11 H 3.317937 3.855853 3.420851 2.178817 1.084436 12 Au 3.077843 4.404472 4.926345 4.359924 3.016515 13 Au 5.583493 6.961887 7.554387 6.929800 5.544954 14 Au 5.668808 6.802542 6.867122 5.813153 4.472674 15 Au 6.983891 7.769665 7.349241 6.015236 5.026571 6 7 8 9 10 6 N 0.000000 7 H 3.890426 0.000000 8 H 2.087356 4.329452 0.000000 9 H 3.386124 2.524591 2.504928 0.000000 10 H 3.385288 2.524912 4.936070 4.339181 0.000000 11 H 2.089412 4.332436 4.172438 4.939688 2.506133 12 Au 2.123036 6.012473 3.099714 5.230011 5.161835 13 Au 4.750540 8.640564 5.312480 7.689492 7.636379 14 Au 4.395083 7.884650 5.924183 7.776573 6.174065 15 Au 5.621988 8.180208 7.567408 8.843060 5.907435 11 12 13 14 15 11 H 0.000000 12 Au 2.989215 0.000000 13 Au 5.238436 2.628164 0.000000 14 Au 3.688312 2.880223 2.751977 0.000000 15 Au 3.954099 4.930482 5.350351 2.601147 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2093670 0.1388716 0.0834920 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228475572 A.U. after 8 cycles Convg = 0.5122D-08 -V/T = 2.8863 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015540 0.000000171 -0.000040758 2 6 -0.000003112 0.000002960 0.000007381 3 6 -0.000014260 -0.000000051 -0.000012719 4 6 0.000005394 0.000002033 -0.000010659 5 6 0.000073060 0.000001120 -0.000059105 6 7 -0.000146372 -0.000001067 0.000137106 7 1 -0.000008524 0.000000446 0.000000926 8 1 0.000005457 -0.000004480 -0.000008621 9 1 0.000001080 -0.000000134 0.000001761 10 1 -0.000009476 0.000000391 0.000010652 11 1 -0.000006712 -0.000002643 0.000004819 12 79 0.000070601 -0.000001157 -0.000061276 13 79 0.000054422 -0.000012714 0.000053757 14 79 -0.000035186 0.000031459 -0.000035799 15 79 -0.000001910 -0.000016333 0.000012536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146372 RMS 0.000039642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054854 RMS 0.000016644 Search for a local minimum. Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.31D+00 RLast= 3.86D-03 DXMaxT set to 5.54D-01 Eigenvalues --- 0.00088 0.00647 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02084 0.02092 0.02132 0.02148 Eigenvalues --- 0.02170 0.02207 0.02581 0.03152 0.06514 Eigenvalues --- 0.06991 0.08243 0.10281 0.11417 0.15839 Eigenvalues --- 0.16000 0.16003 0.16008 0.16070 0.16915 Eigenvalues --- 0.21436 0.22015 0.22145 0.35216 0.35251 Eigenvalues --- 0.35351 0.35359 0.35385 0.41055 0.41268 Eigenvalues --- 0.44511 0.45136 0.50227 0.520201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62425902D-07. Quartic linear search produced a step of 0.46760. Iteration 1 RMS(Cart)= 0.00029582 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64883 0.00001 0.00004 0.00002 0.00006 2.64889 R2 2.57616 -0.00004 -0.00012 -0.00006 -0.00018 2.57598 R3 2.04793 0.00000 -0.00002 0.00000 -0.00001 2.04791 R4 2.65995 0.00000 0.00002 -0.00002 -0.00001 2.65994 R5 2.05046 0.00000 0.00000 0.00000 0.00000 2.05046 R6 2.65888 0.00001 0.00001 0.00002 0.00003 2.65891 R7 2.05271 0.00000 0.00001 0.00000 0.00001 2.05272 R8 2.64918 -0.00001 0.00004 -0.00003 0.00001 2.64919 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58046 0.00002 -0.00007 0.00008 0.00000 2.58046 R11 2.04929 -0.00001 -0.00002 -0.00001 -0.00003 2.04926 R12 4.01196 0.00002 0.00002 0.00025 0.00028 4.01223 R13 8.97722 -0.00001 0.00003 0.00011 0.00014 8.97736 R14 8.30550 0.00004 0.00116 0.00003 0.00120 8.30670 R15 10.62402 0.00000 0.00068 -0.00085 -0.00017 10.62385 R16 4.96651 -0.00002 0.00005 -0.00013 -0.00008 4.96643 R17 5.44283 -0.00005 0.00005 -0.00065 -0.00060 5.44223 R18 5.20048 -0.00005 0.00055 -0.00090 -0.00035 5.20013 R19 4.91546 -0.00001 -0.00019 0.00009 -0.00010 4.91535 A1 2.12469 -0.00002 -0.00018 -0.00001 -0.00019 2.12450 A2 2.12300 0.00001 0.00014 0.00002 0.00016 2.12315 A3 2.03550 0.00000 0.00004 -0.00001 0.00003 2.03553 A4 2.07865 0.00000 -0.00003 -0.00001 -0.00004 2.07862 A5 2.08604 0.00001 0.00011 0.00002 0.00014 2.08618 A6 2.11849 -0.00001 -0.00008 -0.00001 -0.00010 2.11839 A7 2.07546 0.00001 0.00011 0.00002 0.00013 2.07560 A8 2.10383 -0.00001 -0.00008 -0.00001 -0.00009 2.10375 A9 2.10389 -0.00001 -0.00003 -0.00002 -0.00004 2.10384 A10 2.08110 -0.00001 -0.00005 0.00000 -0.00005 2.08105 A11 2.11948 -0.00001 -0.00004 -0.00004 -0.00008 2.11940 A12 2.08260 0.00001 0.00009 0.00004 0.00013 2.08273 A13 2.12129 -0.00002 -0.00017 -0.00003 -0.00020 2.12108 A14 2.12726 0.00001 0.00009 0.00004 0.00012 2.12738 A15 2.03464 0.00001 0.00008 0.00000 0.00008 2.03472 A16 2.08517 0.00004 0.00032 0.00003 0.00035 2.08552 A17 2.13747 0.00002 0.00011 0.00031 0.00041 2.13789 A18 2.11893 0.00000 -0.00023 0.00026 0.00003 2.11896 A19 2.72540 0.00000 -0.00019 0.00014 -0.00004 2.72536 A20 3.09216 0.00000 0.00023 -0.00022 0.00000 3.09216 A21 2.06054 -0.00005 -0.00043 -0.00034 -0.00076 2.05978 A22 2.07909 -0.00004 -0.00009 -0.00029 -0.00038 2.07871 A23 1.47262 -0.00003 -0.00013 -0.00017 -0.00031 1.47231 A24 1.00701 -0.00003 -0.00009 -0.00025 -0.00035 1.00666 A25 1.05354 -0.00002 -0.00034 -0.00008 -0.00042 1.05312 A26 1.07208 -0.00001 0.00000 -0.00004 -0.00004 1.07204 A27 2.23598 -0.00002 -0.00026 -0.00028 -0.00054 2.23544 A28 3.07723 0.00001 0.00031 0.00016 0.00046 3.07769 A29 3.13934 0.00004 0.00017 0.00023 0.00041 3.13975 D1 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D2 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D3 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14154 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D6 3.14100 0.00000 -0.00008 0.00005 -0.00003 3.14096 D7 3.14084 -0.00001 0.00009 0.00005 0.00013 3.14097 D8 3.14151 0.00002 0.00020 0.00022 0.00042 -3.14125 D9 -0.02906 0.00000 0.00000 0.00004 0.00004 -0.02902 D10 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D11 -0.00061 0.00000 -0.00008 0.00005 -0.00003 -0.00064 D12 -0.00077 -0.00001 0.00009 0.00004 0.00013 -0.00064 D13 -0.00009 0.00002 0.00020 0.00022 0.00042 0.00033 D14 3.11252 0.00000 0.00000 0.00004 0.00004 3.11256 D15 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00004 D16 -3.14156 0.00000 -0.00001 -0.00001 -0.00001 -3.14157 D17 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D18 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00005 D20 3.14153 0.00000 0.00001 0.00000 0.00001 3.14153 D21 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D22 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D23 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D24 3.14152 0.00000 0.00001 0.00001 0.00002 3.14153 D25 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D26 -0.00007 0.00000 0.00001 0.00001 0.00001 -0.00005 D27 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D28 -3.14101 0.00000 0.00007 -0.00005 0.00002 -3.14099 D29 -3.14085 0.00001 -0.00009 -0.00005 -0.00014 -3.14099 D30 -3.14148 -0.00001 -0.00009 -0.00009 -0.00019 3.14152 D31 3.14003 0.00000 0.00000 -0.00001 -0.00002 3.14001 D32 -3.14143 0.00000 -0.00001 -0.00001 -0.00002 -3.14145 D33 0.00062 0.00000 0.00007 -0.00005 0.00002 0.00063 D34 0.00078 0.00001 -0.00009 -0.00005 -0.00014 0.00063 D35 0.00015 -0.00001 -0.00009 -0.00010 -0.00019 -0.00004 D36 -0.00153 0.00000 0.00000 -0.00002 -0.00002 -0.00155 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001336 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.432066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3632 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4076 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,4) 1.407 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4019 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3655 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0844 -DE/DX = 0.0 ! ! R12 R(6,12) 2.123 -DE/DX = 0.0 ! ! R13 R(6,13) 4.7505 -DE/DX = 0.0 ! ! R14 R(6,14) 4.3951 -DE/DX = 0.0 ! ! R15 R(6,15) 5.622 -DE/DX = 0.0 ! ! R16 R(12,13) 2.6282 -DE/DX = 0.0 ! ! R17 R(12,14) 2.8802 -DE/DX = 0.0 ! ! R18 R(13,14) 2.752 -DE/DX = 0.0 ! ! R19 R(14,15) 2.6011 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.7358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6387 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.6255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0981 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5213 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9153 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5408 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5439 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2385 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4371 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.3244 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5408 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.8831 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.5761 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4714 -DE/DX = 0.0 ! ! A17 A(1,6,12) 122.4682 -DE/DX = 0.0 ! ! A18 A(1,6,13) 121.4055 -DE/DX = 0.0 ! ! A19 A(1,6,14) 156.154 -DE/DX = 0.0 ! ! A20 A(1,6,15) 177.1675 -DE/DX = 0.0 ! ! A21 A(5,6,12) 118.0605 -DE/DX = -0.0001 ! ! A22 A(5,6,13) 119.1231 -DE/DX = 0.0 ! ! A23 A(5,6,14) 84.3747 -DE/DX = 0.0 ! ! A24 A(5,6,15) 57.6973 -DE/DX = 0.0 ! ! A25 A(12,6,15) 60.3632 -DE/DX = 0.0 ! ! A26 A(13,6,15) 61.4259 -DE/DX = 0.0 ! ! A27 A(12,14,15) 128.1121 -DE/DX = 0.0 ! ! A28 L(13,14,15,-2,-1) 176.3124 -DE/DX = 0.0 ! ! A29 L(13,14,15,-3,-2) 179.8709 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9983 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0073 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9658 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 179.9569 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -180.0046 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -1.665 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) 179.9919 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) -0.035 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) -0.0439 -DE/DX = 0.0 ! ! D13 D(8,1,6,14) -0.0053 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 178.3342 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0033 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.998 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -179.9965 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 0.0022 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0032 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 179.9962 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 179.9981 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) -0.0025 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0021 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.9956 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 179.9985 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -0.0038 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0074 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -179.9669 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) -179.9576 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) 180.0063 -DE/DX = 0.0 ! ! D31 D(4,5,6,15) 179.9105 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9905 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.0353 -DE/DX = 0.0 ! ! D34 D(11,5,6,13) 0.0445 -DE/DX = 0.0 ! ! D35 D(11,5,6,14) 0.0084 -DE/DX = 0.0 ! ! D36 D(11,5,6,15) -0.0874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002367 -0.001279 -0.024576 2 6 0 -0.036757 -0.001750 1.376705 3 6 0 1.176007 -0.000198 2.091193 4 6 0 2.387325 0.001853 1.375372 5 6 0 2.354489 0.002227 -0.026129 6 7 0 1.174290 0.000603 -0.712985 7 1 0 1.176705 -0.000555 3.177440 8 1 0 -0.910788 -0.002380 -0.615517 9 1 0 -0.993776 -0.003294 1.888036 10 1 0 3.345399 0.003161 1.884409 11 1 0 3.261644 0.003850 -0.620324 12 79 0 1.253502 0.000285 -2.834542 13 79 0 1.263468 -0.000889 -5.462688 14 79 0 3.746718 0.005196 -4.276599 15 79 0 6.161094 0.016553 -3.308805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401703 0.000000 3 C 2.421785 1.407583 0.000000 4 C 2.769565 2.424085 1.407016 0.000000 5 C 2.356859 2.772366 2.423195 1.401886 0.000000 6 N 1.363243 2.415252 2.804178 2.415097 1.365520 7 H 3.412202 2.171437 1.086248 2.170957 3.413215 8 H 1.083716 2.175518 3.417747 3.852428 3.318046 9 H 2.154293 1.085056 2.179275 3.419750 3.856803 10 H 3.853801 3.420054 2.179228 1.084908 2.152221 11 H 3.317937 3.855853 3.420851 2.178817 1.084436 12 Au 3.077843 4.404472 4.926345 4.359924 3.016515 13 Au 5.583493 6.961887 7.554387 6.929800 5.544954 14 Au 5.668808 6.802542 6.867122 5.813153 4.472674 15 Au 6.983891 7.769665 7.349241 6.015236 5.026571 6 7 8 9 10 6 N 0.000000 7 H 3.890426 0.000000 8 H 2.087356 4.329452 0.000000 9 H 3.386124 2.524591 2.504928 0.000000 10 H 3.385288 2.524912 4.936070 4.339181 0.000000 11 H 2.089412 4.332436 4.172438 4.939688 2.506133 12 Au 2.123036 6.012473 3.099714 5.230011 5.161835 13 Au 4.750540 8.640564 5.312480 7.689492 7.636379 14 Au 4.395083 7.884650 5.924183 7.776573 6.174065 15 Au 5.621988 8.180208 7.567408 8.843060 5.907435 11 12 13 14 15 11 H 0.000000 12 Au 2.989215 0.000000 13 Au 5.238436 2.628164 0.000000 14 Au 3.688312 2.880223 2.751977 0.000000 15 Au 3.954099 4.930482 5.350351 2.601147 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2093670 0.1388716 0.0834920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43182 -10.29176 -10.28762 -10.26897 -10.26056 Alpha occ. eigenvalues -- -10.25839 -4.17132 -4.14943 -4.13419 -4.10772 Alpha occ. eigenvalues -- -2.31447 -2.29828 -2.29637 -2.28825 -2.28118 Alpha occ. eigenvalues -- -2.27483 -2.27413 -2.26374 -2.26030 -2.24722 Alpha occ. eigenvalues -- -2.23606 -2.23547 -1.01677 -0.86309 -0.82507 Alpha occ. eigenvalues -- -0.69368 -0.68710 -0.59074 -0.54291 -0.52440 Alpha occ. eigenvalues -- -0.49033 -0.48632 -0.46327 -0.42284 -0.40940 Alpha occ. eigenvalues -- -0.36942 -0.36093 -0.33910 -0.32930 -0.32682 Alpha occ. eigenvalues -- -0.32162 -0.31807 -0.31338 -0.30353 -0.29742 Alpha occ. eigenvalues -- -0.28830 -0.28497 -0.28366 -0.28320 -0.27921 Alpha occ. eigenvalues -- -0.27082 -0.26751 -0.25863 -0.24876 -0.24867 Alpha occ. eigenvalues -- -0.24345 -0.24167 -0.23370 -0.21057 Alpha virt. eigenvalues -- -0.09407 -0.09198 -0.08116 -0.06958 -0.02900 Alpha virt. eigenvalues -- -0.01010 -0.00066 0.01517 0.02234 0.03385 Alpha virt. eigenvalues -- 0.03965 0.05049 0.06032 0.06634 0.06672 Alpha virt. eigenvalues -- 0.07101 0.08116 0.10122 0.10857 0.11581 Alpha virt. eigenvalues -- 0.11678 0.12589 0.13045 0.13828 0.14608 Alpha virt. eigenvalues -- 0.15924 0.16013 0.16474 0.18343 0.19568 Alpha virt. eigenvalues -- 0.20191 0.21626 0.22368 0.24628 0.24657 Alpha virt. eigenvalues -- 0.26272 0.27245 0.30529 0.31512 0.32069 Alpha virt. eigenvalues -- 0.33433 0.34403 0.34608 0.35269 0.37451 Alpha virt. eigenvalues -- 0.38656 0.39118 0.39284 0.39911 0.40186 Alpha virt. eigenvalues -- 0.41866 0.42129 0.43281 0.43639 0.44434 Alpha virt. eigenvalues -- 0.44897 0.46045 0.48758 0.49272 0.50777 Alpha virt. eigenvalues -- 0.53490 0.53808 0.54426 0.56228 0.58397 Alpha virt. eigenvalues -- 0.58543 0.60647 0.62572 0.64802 0.65908 Alpha virt. eigenvalues -- 0.66580 0.69614 0.70262 0.71377 0.74316 Alpha virt. eigenvalues -- 0.78035 0.82882 0.91373 0.93179 1.01808 Alpha virt. eigenvalues -- 1.06043 1.09039 1.11213 1.12394 1.17526 Alpha virt. eigenvalues -- 1.19601 1.36639 1.44587 1.66269 4.30220 Alpha virt. eigenvalues -- 5.98946 6.68030 8.91724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201532 0.461508 -0.063468 -0.010282 -0.174452 0.409600 2 C 0.461508 5.065297 0.516227 -0.055714 -0.011576 -0.046630 3 C -0.063468 0.516227 4.987885 0.514323 -0.059860 -0.032343 4 C -0.010282 -0.055714 0.514323 5.072288 0.454181 -0.047433 5 C -0.174452 -0.011576 -0.059860 0.454181 5.202907 0.386644 6 N 0.409600 -0.046630 -0.032343 -0.047433 0.386644 6.625196 7 H 0.004002 -0.024920 0.326160 -0.024327 0.003892 -0.000108 8 H 0.333449 -0.037095 0.004799 -0.000701 0.004398 -0.020872 9 H -0.020340 0.321235 -0.016329 0.004157 0.000426 0.003448 10 H 0.000511 0.004159 -0.017901 0.322659 -0.019677 0.003273 11 H 0.004497 -0.000704 0.004566 -0.035617 0.334614 -0.020761 12 Au -0.026839 -0.002838 -0.003534 -0.004265 -0.025566 0.089833 13 Au 0.000303 -0.000231 -0.000088 -0.000407 0.000038 -0.015140 14 Au 0.001032 -0.000267 0.000343 -0.000785 -0.004616 -0.001166 15 Au -0.000022 0.000060 0.000046 0.000377 -0.001763 0.000886 7 8 9 10 11 12 1 C 0.004002 0.333449 -0.020340 0.000511 0.004497 -0.026839 2 C -0.024920 -0.037095 0.321235 0.004159 -0.000704 -0.002838 3 C 0.326160 0.004799 -0.016329 -0.017901 0.004566 -0.003534 4 C -0.024327 -0.000701 0.004157 0.322659 -0.035617 -0.004265 5 C 0.003892 0.004398 0.000426 -0.019677 0.334614 -0.025566 6 N -0.000108 -0.020872 0.003448 0.003273 -0.020761 0.089833 7 H 0.466660 -0.000063 -0.001648 -0.001688 -0.000057 0.000537 8 H -0.000063 0.448617 0.000467 0.000001 -0.000112 0.005712 9 H -0.001648 0.000467 0.461691 -0.000088 0.000000 0.000788 10 H -0.001688 0.000001 -0.000088 0.456688 0.000276 0.000792 11 H -0.000057 -0.000112 0.000000 0.000276 0.413261 0.003317 12 Au 0.000537 0.005712 0.000788 0.000792 0.003317 18.599061 13 Au 0.000007 -0.000768 0.000004 0.000031 0.000096 0.254383 14 Au -0.000061 0.000470 0.000028 -0.000206 0.002687 0.015169 15 Au -0.000003 -0.000008 -0.000002 0.000204 0.002487 -0.006491 13 14 15 1 C 0.000303 0.001032 -0.000022 2 C -0.000231 -0.000267 0.000060 3 C -0.000088 0.000343 0.000046 4 C -0.000407 -0.000785 0.000377 5 C 0.000038 -0.004616 -0.001763 6 N -0.015140 -0.001166 0.000886 7 H 0.000007 -0.000061 -0.000003 8 H -0.000768 0.000470 -0.000008 9 H 0.000004 0.000028 -0.000002 10 H 0.000031 -0.000206 0.000204 11 H 0.000096 0.002687 0.002487 12 Au 0.254383 0.015169 -0.006491 13 Au 18.943351 -0.009319 -0.039010 14 Au -0.009319 18.697851 0.216785 15 Au -0.039010 0.216785 19.094278 Mulliken atomic charges: 1 1 C -0.121031 2 C -0.188509 3 C -0.160826 4 C -0.188455 5 C -0.089588 6 N -0.334425 7 H 0.251617 8 H 0.261708 9 H 0.246164 10 H 0.250967 11 H 0.291450 12 Au 0.099943 13 Au -0.133249 14 Au 0.082056 15 Au -0.267823 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140677 2 C 0.057655 3 C 0.090792 4 C 0.062512 5 C 0.201863 6 N -0.334425 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.099943 13 Au -0.133249 14 Au 0.082056 15 Au -0.267823 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9262.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6276 Y= -0.0151 Z= 8.2821 Tot= 10.0131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.1956 YY= -134.3282 ZZ= -140.1287 XY= -0.0520 XZ= 31.5456 YZ= 0.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9781 YY= 8.8893 ZZ= 3.0888 XY= -0.0520 XZ= 31.5456 YZ= 0.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.1301 YYY= -1.5896 ZZZ= 1098.4110 XYY= -348.2189 XXY= -0.7537 XXZ= 502.4205 XZZ= -434.6012 YZZ= -0.7765 YYZ= 357.6523 XYZ= 0.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9289.6188 YYYY= -168.6138 ZZZZ= -9705.8405 XXXY= -9.5443 XXXZ= 3994.6654 YYYX= -9.1386 YYYZ= 5.4243 ZZZX= 3666.0246 ZZZY= 6.3850 XXYY= -1509.4666 XXZZ= -3626.6507 YYZZ= -1739.0148 XXYZ= 3.0310 YYXZ= 1115.0573 ZZXY= -4.0890 N-N= 8.982883065097D+02 E-N=-3.496747537788D+03 KE= 4.189366507319D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 Au,6,B11,1,A10,2,D9,0 Au,6,B12,1,A11,2,D10,0 Au,6,B13,1,A12,2,D11,0 Au,6,B14,1,A13,2,D12,0 Variables: B1=1.40170301 B2=1.40758344 B3=1.40701613 B4=1.40188553 B5=1.36324318 B6=1.08624811 B7=1.08371619 B8=1.08505587 B9=1.08490836 B10=1.08443569 B11=2.12303562 B12=4.75053988 B13=4.39508309 B14=5.62198806 A1=119.09812987 A2=118.91533148 A3=119.23852382 A4=121.73583911 A5=120.54081235 A6=116.62545927 A7=119.52125522 A8=121.437117 A9=121.88305102 A10=122.46816257 A11=121.40554252 A12=156.15397514 A13=177.16747743 D1=0.00331086 D2=-0.00322974 D3=0.0019472 D4=-179.99802655 D5=179.99193515 D6=-179.99826989 D7=179.99616365 D8=179.99563973 D9=179.96575921 D10=179.95689898 D11=179.99544418 D12=-1.6650142 1\1\GINC-M24\FOpt\RB3LYP\LANL2DZ\C5H5Au4N1\VNAMENSKIY\21-Jan-2008\0\\# B3LYP/LANL2DZ OPT geom=connectivity nosymm Freq=Raman\\Title Card Req uired\\0,1\C,-0.0023669466,-0.0012785993,-0.0245761179\C,-0.0367570695 ,-0.0017497313,1.3767048808\C,1.1760067326,-0.0001975592,2.0911925855\ C,2.3873248149,0.0018534272,1.3753722866\C,2.3544888411,0.0022265439,- 0.026128588\N,1.1742900074,0.0006030821,-0.7129850326\H,1.1767047395,- 0.0005551405,3.1774404171\H,-0.9107875125,-0.0023799142,-0.6155174342\ H,-0.9937757026,-0.003294047,1.8880356887\H,3.3453990094,0.0031610155, 1.8844089066\H,3.2616435398,0.0038501366,-0.6203242462\Au,1.2535016669 ,0.0002845678,-2.8345424018\Au,1.2634679333,-0.0008890531,-5.462687577 2\Au,3.7467183558,0.0051958086,-4.2765992986\Au,6.1610941212,0.0165532 42,-3.3088047574\\Version=IA32L-G03RevD.01\HF=-790.2284756\RMSD=5.122e -09\RMSF=3.964e-05\Thermal=0.\Dipole=-2.2140554,-0.0059221,3.2584131\P G=C01 [X(C5H5Au4N1)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 5 hours 11 minutes 13.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 21 12:18:06 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4Au.chk Charge = 0 Multiplicity = 1 C,0,-0.0023669466,-0.0012785993,-0.0245761179 C,0,-0.0367570695,-0.0017497313,1.3767048808 C,0,1.1760067326,-0.0001975592,2.0911925855 C,0,2.3873248149,0.0018534272,1.3753722866 C,0,2.3544888411,0.0022265439,-0.026128588 N,0,1.1742900074,0.0006030821,-0.7129850326 H,0,1.1767047395,-0.0005551405,3.1774404171 H,0,-0.9107875125,-0.0023799142,-0.6155174342 H,0,-0.9937757026,-0.003294047,1.8880356887 H,0,3.3453990094,0.0031610155,1.8844089066 H,0,3.2616435398,0.0038501366,-0.6203242462 Au,0,1.2535016669,0.0002845678,-2.8345424018 Au,0,1.2634679333,-0.0008890531,-5.4626875772 Au,0,3.7467183558,0.0051958086,-4.2765992986 Au,0,6.1610941212,0.016553242,-3.3088047574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3632 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4076 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.407 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4019 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3655 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.123 calculate D2E/DX2 analytically ! ! R13 R(6,13) 4.7505 calculate D2E/DX2 analytically ! ! R14 R(6,14) 4.3951 calculate D2E/DX2 analytically ! ! R15 R(6,15) 5.622 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.6282 calculate D2E/DX2 analytically ! ! R17 R(12,14) 2.8802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 2.752 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.6011 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6387 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.6255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0981 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5213 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3806 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9153 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5408 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5439 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2385 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.4371 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.3244 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5408 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.8831 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.5761 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4714 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 122.4682 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 121.4055 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 156.154 calculate D2E/DX2 analytically ! ! A20 A(1,6,15) 177.1675 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 118.0605 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 119.1231 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 84.3747 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 57.6973 calculate D2E/DX2 analytically ! ! A25 A(12,6,15) 60.3632 calculate D2E/DX2 analytically ! ! A26 A(13,6,15) 61.4259 calculate D2E/DX2 analytically ! ! A27 A(12,14,15) 128.1121 calculate D2E/DX2 analytically ! ! A28 L(13,14,15,-2,-1) 176.3124 calculate D2E/DX2 analytically ! ! A29 L(13,14,15,-3,-2) 179.8709 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9983 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9972 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0073 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9658 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 179.9569 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 179.9954 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -1.665 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) 179.9919 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) -0.035 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) -0.0439 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,14) -0.0053 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 178.3342 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0033 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.998 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -179.9965 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 0.0022 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0032 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 179.9962 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) 179.9981 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) -0.0025 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0021 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.9956 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 179.9985 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -0.0038 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.0074 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) -179.9669 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) -179.9576 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,14) -179.9937 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,15) 179.9105 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.9905 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.0353 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,13) 0.0445 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,14) 0.0084 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,15) -0.0874 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002367 -0.001279 -0.024576 2 6 0 -0.036757 -0.001750 1.376705 3 6 0 1.176007 -0.000198 2.091193 4 6 0 2.387325 0.001853 1.375372 5 6 0 2.354489 0.002227 -0.026129 6 7 0 1.174290 0.000603 -0.712985 7 1 0 1.176705 -0.000555 3.177440 8 1 0 -0.910788 -0.002380 -0.615517 9 1 0 -0.993776 -0.003294 1.888036 10 1 0 3.345399 0.003161 1.884409 11 1 0 3.261644 0.003850 -0.620324 12 79 0 1.253502 0.000285 -2.834542 13 79 0 1.263468 -0.000889 -5.462688 14 79 0 3.746718 0.005196 -4.276599 15 79 0 6.161094 0.016553 -3.308805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401703 0.000000 3 C 2.421785 1.407583 0.000000 4 C 2.769565 2.424085 1.407016 0.000000 5 C 2.356859 2.772366 2.423195 1.401886 0.000000 6 N 1.363243 2.415252 2.804178 2.415097 1.365520 7 H 3.412202 2.171437 1.086248 2.170957 3.413215 8 H 1.083716 2.175518 3.417747 3.852428 3.318046 9 H 2.154293 1.085056 2.179275 3.419750 3.856803 10 H 3.853801 3.420054 2.179228 1.084908 2.152221 11 H 3.317937 3.855853 3.420851 2.178817 1.084436 12 Au 3.077843 4.404472 4.926345 4.359924 3.016515 13 Au 5.583493 6.961887 7.554387 6.929800 5.544954 14 Au 5.668808 6.802542 6.867122 5.813153 4.472674 15 Au 6.983891 7.769665 7.349241 6.015236 5.026571 6 7 8 9 10 6 N 0.000000 7 H 3.890426 0.000000 8 H 2.087356 4.329452 0.000000 9 H 3.386124 2.524591 2.504928 0.000000 10 H 3.385288 2.524912 4.936070 4.339181 0.000000 11 H 2.089412 4.332436 4.172438 4.939688 2.506133 12 Au 2.123036 6.012473 3.099714 5.230011 5.161835 13 Au 4.750540 8.640564 5.312480 7.689492 7.636379 14 Au 4.395083 7.884650 5.924183 7.776573 6.174065 15 Au 5.621988 8.180208 7.567408 8.843060 5.907435 11 12 13 14 15 11 H 0.000000 12 Au 2.989215 0.000000 13 Au 5.238436 2.628164 0.000000 14 Au 3.688312 2.880223 2.751977 0.000000 15 Au 3.954099 4.930482 5.350351 2.601147 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Au4N Framework group C1[X(C5H5Au4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2093670 0.1388716 0.0834920 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. Initial guess read from the checkpoint file: pyridine4Au.chk 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228475570 A.U. after 1 cycles Convg = 0.4539D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 48 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 227.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43182 -10.29176 -10.28762 -10.26897 -10.26056 Alpha occ. eigenvalues -- -10.25839 -4.17132 -4.14943 -4.13419 -4.10772 Alpha occ. eigenvalues -- -2.31447 -2.29828 -2.29637 -2.28825 -2.28118 Alpha occ. eigenvalues -- -2.27483 -2.27413 -2.26374 -2.26030 -2.24722 Alpha occ. eigenvalues -- -2.23606 -2.23547 -1.01677 -0.86309 -0.82507 Alpha occ. eigenvalues -- -0.69368 -0.68710 -0.59074 -0.54291 -0.52440 Alpha occ. eigenvalues -- -0.49033 -0.48632 -0.46327 -0.42284 -0.40940 Alpha occ. eigenvalues -- -0.36942 -0.36093 -0.33910 -0.32930 -0.32682 Alpha occ. eigenvalues -- -0.32162 -0.31807 -0.31338 -0.30353 -0.29742 Alpha occ. eigenvalues -- -0.28830 -0.28497 -0.28366 -0.28320 -0.27921 Alpha occ. eigenvalues -- -0.27082 -0.26751 -0.25863 -0.24876 -0.24867 Alpha occ. eigenvalues -- -0.24345 -0.24167 -0.23370 -0.21057 Alpha virt. eigenvalues -- -0.09407 -0.09198 -0.08116 -0.06958 -0.02900 Alpha virt. eigenvalues -- -0.01010 -0.00066 0.01517 0.02234 0.03385 Alpha virt. eigenvalues -- 0.03965 0.05049 0.06032 0.06634 0.06672 Alpha virt. eigenvalues -- 0.07101 0.08116 0.10122 0.10857 0.11581 Alpha virt. eigenvalues -- 0.11678 0.12589 0.13045 0.13828 0.14608 Alpha virt. eigenvalues -- 0.15924 0.16013 0.16474 0.18343 0.19568 Alpha virt. eigenvalues -- 0.20191 0.21626 0.22368 0.24628 0.24657 Alpha virt. eigenvalues -- 0.26272 0.27245 0.30529 0.31512 0.32069 Alpha virt. eigenvalues -- 0.33433 0.34403 0.34608 0.35269 0.37451 Alpha virt. eigenvalues -- 0.38656 0.39118 0.39284 0.39911 0.40186 Alpha virt. eigenvalues -- 0.41866 0.42129 0.43281 0.43639 0.44434 Alpha virt. eigenvalues -- 0.44897 0.46045 0.48758 0.49272 0.50777 Alpha virt. eigenvalues -- 0.53490 0.53808 0.54426 0.56228 0.58397 Alpha virt. eigenvalues -- 0.58543 0.60647 0.62572 0.64802 0.65908 Alpha virt. eigenvalues -- 0.66580 0.69614 0.70262 0.71377 0.74316 Alpha virt. eigenvalues -- 0.78035 0.82882 0.91373 0.93179 1.01808 Alpha virt. eigenvalues -- 1.06043 1.09039 1.11213 1.12394 1.17526 Alpha virt. eigenvalues -- 1.19601 1.36639 1.44587 1.66269 4.30220 Alpha virt. eigenvalues -- 5.98946 6.68030 8.91724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201533 0.461508 -0.063468 -0.010282 -0.174452 0.409600 2 C 0.461508 5.065298 0.516227 -0.055714 -0.011576 -0.046630 3 C -0.063468 0.516227 4.987885 0.514323 -0.059860 -0.032343 4 C -0.010282 -0.055714 0.514323 5.072288 0.454181 -0.047433 5 C -0.174452 -0.011576 -0.059860 0.454181 5.202906 0.386644 6 N 0.409600 -0.046630 -0.032343 -0.047433 0.386644 6.625196 7 H 0.004002 -0.024920 0.326160 -0.024327 0.003892 -0.000108 8 H 0.333449 -0.037095 0.004799 -0.000701 0.004398 -0.020872 9 H -0.020340 0.321235 -0.016329 0.004157 0.000426 0.003448 10 H 0.000511 0.004159 -0.017901 0.322659 -0.019677 0.003273 11 H 0.004497 -0.000704 0.004566 -0.035617 0.334614 -0.020761 12 Au -0.026839 -0.002838 -0.003534 -0.004265 -0.025566 0.089833 13 Au 0.000303 -0.000231 -0.000088 -0.000407 0.000038 -0.015140 14 Au 0.001032 -0.000267 0.000343 -0.000785 -0.004616 -0.001166 15 Au -0.000022 0.000060 0.000046 0.000377 -0.001763 0.000886 7 8 9 10 11 12 1 C 0.004002 0.333449 -0.020340 0.000511 0.004497 -0.026839 2 C -0.024920 -0.037095 0.321235 0.004159 -0.000704 -0.002838 3 C 0.326160 0.004799 -0.016329 -0.017901 0.004566 -0.003534 4 C -0.024327 -0.000701 0.004157 0.322659 -0.035617 -0.004265 5 C 0.003892 0.004398 0.000426 -0.019677 0.334614 -0.025566 6 N -0.000108 -0.020872 0.003448 0.003273 -0.020761 0.089833 7 H 0.466660 -0.000063 -0.001648 -0.001688 -0.000057 0.000537 8 H -0.000063 0.448617 0.000467 0.000001 -0.000112 0.005712 9 H -0.001648 0.000467 0.461691 -0.000088 0.000000 0.000788 10 H -0.001688 0.000001 -0.000088 0.456688 0.000276 0.000792 11 H -0.000057 -0.000112 0.000000 0.000276 0.413261 0.003317 12 Au 0.000537 0.005712 0.000788 0.000792 0.003317 18.599060 13 Au 0.000007 -0.000768 0.000004 0.000031 0.000096 0.254382 14 Au -0.000061 0.000470 0.000028 -0.000206 0.002687 0.015170 15 Au -0.000003 -0.000008 -0.000002 0.000204 0.002487 -0.006491 13 14 15 1 C 0.000303 0.001032 -0.000022 2 C -0.000231 -0.000267 0.000060 3 C -0.000088 0.000343 0.000046 4 C -0.000407 -0.000785 0.000377 5 C 0.000038 -0.004616 -0.001763 6 N -0.015140 -0.001166 0.000886 7 H 0.000007 -0.000061 -0.000003 8 H -0.000768 0.000470 -0.000008 9 H 0.000004 0.000028 -0.000002 10 H 0.000031 -0.000206 0.000204 11 H 0.000096 0.002687 0.002487 12 Au 0.254382 0.015170 -0.006491 13 Au 18.943351 -0.009319 -0.039010 14 Au -0.009319 18.697851 0.216785 15 Au -0.039010 0.216785 19.094278 Mulliken atomic charges: 1 1 C -0.121031 2 C -0.188510 3 C -0.160826 4 C -0.188455 5 C -0.089587 6 N -0.334425 7 H 0.251617 8 H 0.261708 9 H 0.246164 10 H 0.250967 11 H 0.291450 12 Au 0.099943 13 Au -0.133250 14 Au 0.082056 15 Au -0.267823 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140677 2 C 0.057655 3 C 0.090792 4 C 0.062511 5 C 0.201863 6 N -0.334425 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.099943 13 Au -0.133250 14 Au 0.082056 15 Au -0.267823 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094668 2 C -0.111199 3 C 0.091995 4 C -0.112581 5 C 0.052740 6 N -0.244790 7 H 0.061870 8 H 0.091950 9 H 0.059219 10 H 0.069327 11 H 0.099763 12 Au 0.273571 13 Au -0.279144 14 Au 0.158481 15 Au -0.305871 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186618 2 C -0.051980 3 C 0.153865 4 C -0.043254 5 C 0.152503 6 N -0.244790 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.273571 13 Au -0.279144 14 Au 0.158481 15 Au -0.305871 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9262.2103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6276 Y= -0.0151 Z= 8.2821 Tot= 10.0131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.1956 YY= -134.3282 ZZ= -140.1288 XY= -0.0520 XZ= 31.5456 YZ= 0.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9781 YY= 8.8893 ZZ= 3.0888 XY= -0.0520 XZ= 31.5456 YZ= 0.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.1302 YYY= -1.5896 ZZZ= 1098.4114 XYY= -348.2189 XXY= -0.7538 XXZ= 502.4206 XZZ= -434.6013 YZZ= -0.7766 YYZ= 357.6523 XYZ= 0.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9289.6196 YYYY= -168.6138 ZZZZ= -9705.8433 XXXY= -9.5444 XXXZ= 3994.6659 YYYX= -9.1386 YYYZ= 5.4243 ZZZX= 3666.0251 ZZZY= 6.3851 XXYY= -1509.4667 XXZZ= -3626.6510 YYZZ= -1739.0149 XXYZ= 3.0311 YYXZ= 1115.0573 ZZXY= -4.0891 N-N= 8.982883065097D+02 E-N=-3.496747529240D+03 KE= 4.189366490462D+02 Exact polarizability: 308.952 0.624 117.121 15.383 0.090 255.521 Approx polarizability: 567.605 1.125 205.839 78.243 0.315 405.939 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2629 LenP2D= 15953. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015502 0.000000171 -0.000040764 2 6 -0.000003103 0.000002960 0.000007431 3 6 -0.000014215 -0.000000051 -0.000012733 4 6 0.000005370 0.000002033 -0.000010696 5 6 0.000073041 0.000001120 -0.000059101 6 7 -0.000146252 -0.000001068 0.000137067 7 1 -0.000008529 0.000000446 0.000000921 8 1 0.000005445 -0.000004480 -0.000008624 9 1 0.000001067 -0.000000134 0.000001761 10 1 -0.000009487 0.000000391 0.000010647 11 1 -0.000006746 -0.000002642 0.000004840 12 79 0.000070590 -0.000001156 -0.000061248 13 79 0.000054459 -0.000012715 0.000053778 14 79 -0.000035180 0.000031461 -0.000035798 15 79 -0.000001961 -0.000016334 0.000012518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146252 RMS 0.000039628 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 899.3076393051 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.233210128 A.U. after 12 cycles Convg = 0.5100D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 226.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43814 -10.29665 -10.29458 -10.27463 -10.26530 Alpha occ. eigenvalues -- -10.26494 -4.17960 -4.15888 -4.14650 -4.12194 Alpha occ. eigenvalues -- -2.32279 -2.30669 -2.30459 -2.29776 -2.29098 Alpha occ. eigenvalues -- -2.28621 -2.28425 -2.27604 -2.27274 -2.26126 Alpha occ. eigenvalues -- -2.25015 -2.24959 -1.02284 -0.86882 -0.83087 Alpha occ. eigenvalues -- -0.69954 -0.69282 -0.59655 -0.54869 -0.53005 Alpha occ. eigenvalues -- -0.49605 -0.49253 -0.46930 -0.42856 -0.41624 Alpha occ. eigenvalues -- -0.37989 -0.36747 -0.35009 -0.33814 -0.33557 Alpha occ. eigenvalues -- -0.32779 -0.32714 -0.32225 -0.31365 -0.30874 Alpha occ. eigenvalues -- -0.29779 -0.29547 -0.29506 -0.29318 -0.28801 Alpha occ. eigenvalues -- -0.28280 -0.27947 -0.26887 -0.26276 -0.26261 Alpha occ. eigenvalues -- -0.25660 -0.25486 -0.24540 -0.22442 Alpha virt. eigenvalues -- -0.10315 -0.09997 -0.09054 -0.07528 -0.03858 Alpha virt. eigenvalues -- -0.02210 -0.01464 0.00023 0.01598 0.02724 Alpha virt. eigenvalues -- 0.02898 0.04222 0.05022 0.05349 0.05512 Alpha virt. eigenvalues -- 0.06500 0.07052 0.09253 0.10194 0.10672 Alpha virt. eigenvalues -- 0.10696 0.11952 0.12183 0.12877 0.13223 Alpha virt. eigenvalues -- 0.14584 0.15250 0.15700 0.17754 0.18203 Alpha virt. eigenvalues -- 0.19505 0.20847 0.21568 0.23722 0.23926 Alpha virt. eigenvalues -- 0.25608 0.26692 0.29917 0.30833 0.31453 Alpha virt. eigenvalues -- 0.32771 0.33737 0.33821 0.34715 0.36514 Alpha virt. eigenvalues -- 0.37990 0.38059 0.38432 0.38907 0.39122 Alpha virt. eigenvalues -- 0.40829 0.41400 0.42209 0.42615 0.43674 Alpha virt. eigenvalues -- 0.44030 0.45267 0.47564 0.47973 0.49782 Alpha virt. eigenvalues -- 0.52748 0.52962 0.53424 0.55505 0.57583 Alpha virt. eigenvalues -- 0.57858 0.59879 0.61756 0.63907 0.65214 Alpha virt. eigenvalues -- 0.65353 0.68499 0.69617 0.70665 0.73556 Alpha virt. eigenvalues -- 0.77098 0.81848 0.90681 0.92505 1.01277 Alpha virt. eigenvalues -- 1.05497 1.08561 1.10530 1.11952 1.16994 Alpha virt. eigenvalues -- 1.18902 1.36075 1.44019 1.65659 4.28945 Alpha virt. eigenvalues -- 5.97706 6.67124 8.90799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195408 0.463106 -0.062706 -0.010724 -0.173123 0.408290 2 C 0.463106 5.054823 0.516685 -0.055548 -0.011520 -0.045887 3 C -0.062706 0.516685 4.987519 0.513474 -0.060493 -0.032363 4 C -0.010724 -0.055548 0.513474 5.077657 0.455339 -0.047802 5 C -0.173123 -0.011520 -0.060493 0.455339 5.202975 0.386459 6 N 0.408290 -0.045887 -0.032363 -0.047802 0.386459 6.626086 7 H 0.004055 -0.024013 0.326327 -0.025289 0.003853 -0.000107 8 H 0.334003 -0.035665 0.004830 -0.000646 0.004282 -0.021206 9 H -0.020146 0.323060 -0.016866 0.004115 0.000450 0.003361 10 H 0.000484 0.004171 -0.017516 0.321376 -0.019921 0.003332 11 H 0.004457 -0.000717 0.004563 -0.036061 0.334630 -0.020871 12 Au -0.026116 -0.002786 -0.003578 -0.004180 -0.026416 0.092623 13 Au 0.000366 -0.000233 -0.000087 -0.000422 -0.000034 -0.015210 14 Au 0.000994 -0.000256 0.000336 -0.000804 -0.004341 -0.001531 15 Au -0.000051 0.000067 0.000052 0.000380 -0.001326 0.000792 7 8 9 10 11 12 1 C 0.004055 0.334003 -0.020146 0.000484 0.004457 -0.026116 2 C -0.024013 -0.035665 0.323060 0.004171 -0.000717 -0.002786 3 C 0.326327 0.004830 -0.016866 -0.017516 0.004563 -0.003578 4 C -0.025289 -0.000646 0.004115 0.321376 -0.036061 -0.004180 5 C 0.003853 0.004282 0.000450 -0.019921 0.334630 -0.026416 6 N -0.000107 -0.021206 0.003361 0.003332 -0.020871 0.092623 7 H 0.465952 -0.000062 -0.001693 -0.001662 -0.000058 0.000539 8 H -0.000062 0.442038 0.000332 0.000001 -0.000112 0.005166 9 H -0.001693 0.000332 0.453005 -0.000088 0.000000 0.000764 10 H -0.001662 0.000001 -0.000088 0.463696 0.000338 0.000805 11 H -0.000058 -0.000112 0.000000 0.000338 0.418520 0.003518 12 Au 0.000539 0.005166 0.000764 0.000805 0.003518 18.586185 13 Au 0.000007 -0.000723 0.000005 0.000032 0.000122 0.247190 14 Au -0.000060 0.000455 0.000028 -0.000218 0.002572 0.019286 15 Au -0.000004 -0.000011 -0.000002 0.000223 0.002356 -0.006341 13 14 15 1 C 0.000366 0.000994 -0.000051 2 C -0.000233 -0.000256 0.000067 3 C -0.000087 0.000336 0.000052 4 C -0.000422 -0.000804 0.000380 5 C -0.000034 -0.004341 -0.001326 6 N -0.015210 -0.001531 0.000792 7 H 0.000007 -0.000060 -0.000004 8 H -0.000723 0.000455 -0.000011 9 H 0.000005 0.000028 -0.000002 10 H 0.000032 -0.000218 0.000223 11 H 0.000122 0.002572 0.002356 12 Au 0.247190 0.019286 -0.006341 13 Au 18.921534 0.004652 -0.039149 14 Au 0.004652 18.688802 0.208689 15 Au -0.039149 0.208689 19.134503 Mulliken atomic charges: 1 1 C -0.118298 2 C -0.185287 3 C -0.160178 4 C -0.190865 5 C -0.090815 6 N -0.335965 7 H 0.252216 8 H 0.267318 9 H 0.253675 10 H 0.244947 11 H 0.286743 12 Au 0.113341 13 Au -0.118050 14 Au 0.081397 15 Au -0.300178 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.149020 2 C 0.068387 3 C 0.092038 4 C 0.054082 5 C 0.195928 6 N -0.335965 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.113341 13 Au -0.118050 14 Au 0.081397 15 Au -0.300178 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.096615 2 C -0.109196 3 C 0.094881 4 C -0.116100 5 C 0.052552 6 N -0.247584 7 H 0.062642 8 H 0.096712 9 H 0.067292 10 H 0.063950 11 H 0.096209 12 Au 0.274903 13 Au -0.253115 14 Au 0.187456 15 Au -0.367217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.193327 2 C -0.041904 3 C 0.157523 4 C -0.052150 5 C 0.148761 6 N -0.247584 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.274903 13 Au -0.253115 14 Au 0.187456 15 Au -0.367217 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9268.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1075 Y= -0.0179 Z= 8.2097 Tot= 10.8589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.5600 YY= -134.3327 ZZ= -138.7396 XY= -0.0715 XZ= 35.5252 YZ= 0.0683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6826 YY= 11.5447 ZZ= 7.1378 XY= -0.0715 XZ= 35.5252 YZ= 0.0683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1222.3914 YYY= -1.6000 ZZZ= 1088.3395 XYY= -349.7951 XXY= -0.9003 XXZ= 531.5045 XZZ= -450.9967 YZZ= -0.8107 YYZ= 357.5415 XYZ= 0.3533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9776.9282 YYYY= -168.6195 ZZZZ= -9631.5667 XXXY= -10.6253 XXXZ= 4208.7947 YYYX= -9.2101 YYYZ= 5.4565 ZZZX= 3730.7703 ZZZY= 6.5264 XXYY= -1520.1637 XXZZ= -3738.1135 YYZZ= -1737.3316 XXYZ= 3.5039 YYXZ= 1119.5593 ZZXY= -4.3160 N-N= 8.993076393051D+02 E-N=-3.497704729356D+03 KE= 4.189342939558D+02 Exact polarizability: 307.449 0.592 117.341 14.813 0.085 254.645 Approx polarizability: 560.651 1.102 206.167 76.037 0.308 403.785 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358678 -0.000000258 -0.000468464 2 6 -0.000026065 0.000002467 0.000456017 3 6 -0.000263205 -0.000000633 -0.000038737 4 6 -0.000002959 0.000001829 -0.000567152 5 6 0.000063182 0.000000914 0.000247213 6 7 0.000129674 -0.000000962 0.000021840 7 1 -0.000209764 0.000000587 -0.000014010 8 1 -0.000103316 -0.000004242 0.000170128 9 1 0.000037469 0.000000425 -0.000117255 10 1 0.000018778 0.000000959 0.000071310 11 1 -0.000081105 -0.000002395 0.000005738 12 79 0.000341256 -0.000000989 0.000421980 13 79 0.000957981 -0.000010363 0.000198998 14 79 -0.001748963 0.000024755 -0.000731604 15 79 0.001245716 -0.000012093 0.000343997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748963 RMS 0.000412570 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 897.2689737143 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.224844388 A.U. after 11 cycles Convg = 0.8291D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 228.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42554 -10.28689 -10.28071 -10.26333 -10.25622 Alpha occ. eigenvalues -- -10.25151 -4.16311 -4.14005 -4.12200 -4.09376 Alpha occ. eigenvalues -- -2.30621 -2.28995 -2.28823 -2.27882 -2.27158 Alpha occ. eigenvalues -- -2.26548 -2.26203 -2.25154 -2.24796 -2.23343 Alpha occ. eigenvalues -- -2.22225 -2.22163 -1.01073 -0.85741 -0.81930 Alpha occ. eigenvalues -- -0.68788 -0.68142 -0.58501 -0.53719 -0.51881 Alpha occ. eigenvalues -- -0.48462 -0.48015 -0.45729 -0.41705 -0.40261 Alpha occ. eigenvalues -- -0.35916 -0.35454 -0.32825 -0.32065 -0.31815 Alpha occ. eigenvalues -- -0.31567 -0.30914 -0.30458 -0.29340 -0.28655 Alpha occ. eigenvalues -- -0.27905 -0.27516 -0.27230 -0.27227 -0.27043 Alpha occ. eigenvalues -- -0.25886 -0.25569 -0.24855 -0.23503 -0.23497 Alpha occ. eigenvalues -- -0.23043 -0.22860 -0.22193 -0.19693 Alpha virt. eigenvalues -- -0.08820 -0.08166 -0.07155 -0.06394 -0.02019 Alpha virt. eigenvalues -- 0.00002 0.01213 0.02743 0.02966 0.04036 Alpha virt. eigenvalues -- 0.05004 0.05835 0.06995 0.07598 0.07652 Alpha virt. eigenvalues -- 0.08051 0.09455 0.10894 0.11561 0.12454 Alpha virt. eigenvalues -- 0.12625 0.13365 0.13906 0.14893 0.15973 Alpha virt. eigenvalues -- 0.16824 0.16927 0.17599 0.19022 0.20876 Alpha virt. eigenvalues -- 0.20991 0.22287 0.23298 0.25349 0.25565 Alpha virt. eigenvalues -- 0.27032 0.27776 0.31130 0.32176 0.32684 Alpha virt. eigenvalues -- 0.34074 0.35035 0.35362 0.35849 0.38351 Alpha virt. eigenvalues -- 0.39324 0.39786 0.40427 0.40977 0.41200 Alpha virt. eigenvalues -- 0.42637 0.43091 0.44430 0.44674 0.45212 Alpha virt. eigenvalues -- 0.45717 0.46850 0.49986 0.50576 0.51755 Alpha virt. eigenvalues -- 0.54083 0.54757 0.55427 0.57007 0.59212 Alpha virt. eigenvalues -- 0.59221 0.61378 0.63431 0.65631 0.66658 Alpha virt. eigenvalues -- 0.67805 0.70730 0.70906 0.72086 0.75071 Alpha virt. eigenvalues -- 0.78960 0.83934 0.92062 0.93850 1.02323 Alpha virt. eigenvalues -- 1.06590 1.09498 1.11905 1.12826 1.18064 Alpha virt. eigenvalues -- 1.20312 1.37199 1.45164 1.66878 4.31482 Alpha virt. eigenvalues -- 6.00179 6.68930 8.92643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208144 0.459672 -0.064226 -0.009837 -0.175818 0.410826 2 C 0.459672 5.076384 0.515634 -0.055885 -0.011638 -0.047357 3 C -0.064226 0.515634 4.988423 0.515072 -0.059236 -0.032317 4 C -0.009837 -0.055885 0.515072 5.067174 0.452979 -0.047075 5 C -0.175818 -0.011638 -0.059236 0.452979 5.203091 0.386788 6 N 0.410826 -0.047357 -0.032317 -0.047075 0.386788 6.624337 7 H 0.003949 -0.025838 0.325983 -0.023360 0.003931 -0.000108 8 H 0.332802 -0.038573 0.004765 -0.000757 0.004517 -0.020507 9 H -0.020524 0.319221 -0.015753 0.004197 0.000403 0.003535 10 H 0.000539 0.004145 -0.018256 0.323826 -0.019437 0.003215 11 H 0.004536 -0.000693 0.004567 -0.035180 0.334496 -0.020640 12 Au -0.027638 -0.002890 -0.003493 -0.004348 -0.024774 0.087005 13 Au 0.000244 -0.000230 -0.000090 -0.000390 0.000106 -0.015070 14 Au 0.001076 -0.000281 0.000351 -0.000760 -0.004934 -0.000765 15 Au 0.000002 0.000053 0.000040 0.000370 -0.002172 0.000958 7 8 9 10 11 12 1 C 0.003949 0.332802 -0.020524 0.000539 0.004536 -0.027638 2 C -0.025838 -0.038573 0.319221 0.004145 -0.000693 -0.002890 3 C 0.325983 0.004765 -0.015753 -0.018256 0.004567 -0.003493 4 C -0.023360 -0.000757 0.004197 0.323826 -0.035180 -0.004348 5 C 0.003931 0.004517 0.000403 -0.019437 0.334496 -0.024774 6 N -0.000108 -0.020507 0.003535 0.003215 -0.020640 0.087005 7 H 0.467367 -0.000065 -0.001601 -0.001713 -0.000056 0.000535 8 H -0.000065 0.455248 0.000609 0.000000 -0.000111 0.006285 9 H -0.001601 0.000609 0.470537 -0.000088 0.000000 0.000813 10 H -0.001713 0.000000 -0.000088 0.449795 0.000217 0.000780 11 H -0.000056 -0.000111 0.000000 0.000217 0.408170 0.003136 12 Au 0.000535 0.006285 0.000813 0.000780 0.003136 18.612250 13 Au 0.000008 -0.000814 0.000002 0.000029 0.000072 0.261302 14 Au -0.000063 0.000485 0.000027 -0.000196 0.002812 0.011249 15 Au -0.000003 -0.000006 -0.000003 0.000187 0.002619 -0.006283 13 14 15 1 C 0.000244 0.001076 0.000002 2 C -0.000230 -0.000281 0.000053 3 C -0.000090 0.000351 0.000040 4 C -0.000390 -0.000760 0.000370 5 C 0.000106 -0.004934 -0.002172 6 N -0.015070 -0.000765 0.000958 7 H 0.000008 -0.000063 -0.000003 8 H -0.000814 0.000485 -0.000006 9 H 0.000002 0.000027 -0.000003 10 H 0.000029 -0.000196 0.000187 11 H 0.000072 0.002812 0.002619 12 Au 0.261302 0.011249 -0.006283 13 Au 18.964250 -0.022882 -0.038269 14 Au -0.022882 18.708665 0.223730 15 Au -0.038269 0.223730 19.052774 Mulliken atomic charges: 1 1 C -0.123747 2 C -0.191724 3 C -0.161463 4 C -0.186025 5 C -0.088302 6 N -0.332824 7 H 0.251034 8 H 0.256122 9 H 0.238625 10 H 0.256957 11 H 0.296054 12 Au 0.086072 13 Au -0.148265 14 Au 0.081486 15 Au -0.233998 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132375 2 C 0.046901 3 C 0.089571 4 C 0.070931 5 C 0.207752 6 N -0.332824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.086072 13 Au -0.148265 14 Au 0.081486 15 Au -0.233998 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.092695 2 C -0.113044 3 C 0.088757 4 C -0.108802 5 C 0.052634 6 N -0.241994 7 H 0.061111 8 H 0.087308 9 H 0.051217 10 H 0.074636 11 H 0.103228 12 Au 0.272657 13 Au -0.304353 14 Au 0.126528 15 Au -0.242577 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180003 2 C -0.061827 3 C 0.149868 4 C -0.034167 5 C 0.155862 6 N -0.241994 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.272657 13 Au -0.304353 14 Au 0.126528 15 Au -0.242577 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9256.3510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1388 Y= -0.0122 Z= 8.3573 Tot= 9.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.8827 YY= -134.3294 ZZ= -141.5595 XY= -0.0326 XZ= 27.5172 YZ= 0.0510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2922 YY= 6.2611 ZZ= -0.9690 XY= -0.0326 XZ= 27.5172 YZ= 0.0510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1088.7824 YYY= -1.5792 ZZZ= 1108.8571 XYY= -346.6511 XXY= -0.6089 XXZ= 473.4045 XZZ= -417.9836 YZZ= -0.7417 YYZ= 357.7842 XYZ= 0.2286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8813.2813 YYYY= -168.6643 ZZZZ= -9783.1656 XXXY= -8.4859 XXXZ= 3782.8421 YYYX= -9.0680 YYYZ= 5.3919 ZZZX= 3600.2724 ZZZY= 6.2402 XXYY= -1498.9691 XXZZ= -3515.3708 YYZZ= -1740.8292 XXYZ= 2.5622 YYXZ= 1110.5613 ZZXY= -3.8615 N-N= 8.972689737143D+02 E-N=-3.495781547121D+03 KE= 4.189391401124D+02 Exact polarizability: 311.096 0.605 116.924 15.987 0.088 256.671 Approx polarizability: 576.414 1.154 205.591 80.869 0.324 408.526 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385255 0.000000622 0.000372002 2 6 0.000022972 0.000003505 -0.000426585 3 6 0.000228174 0.000000525 0.000020608 4 6 0.000016875 0.000002203 0.000544657 5 6 0.000090675 0.000001316 -0.000363898 6 7 -0.000428401 -0.000001199 0.000248493 7 1 0.000191877 0.000000302 0.000018219 8 1 0.000092754 -0.000004740 -0.000195134 9 1 -0.000066633 -0.000000738 0.000132585 10 1 -0.000018207 -0.000000155 -0.000042455 11 1 0.000076834 -0.000002889 -0.000001794 12 79 -0.000179982 -0.000001141 -0.000525763 13 79 -0.000917209 -0.000015035 -0.000135591 14 79 0.001528906 0.000037423 0.000630443 15 79 -0.001023891 -0.000020000 -0.000275787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528906 RMS 0.000375604 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 898.2897773415 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228695836 A.U. after 10 cycles Convg = 0.3559D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 227.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43184 -10.29177 -10.28765 -10.26899 -10.26058 Alpha occ. eigenvalues -- -10.25841 -4.17136 -4.14948 -4.13425 -4.10779 Alpha occ. eigenvalues -- -2.31451 -2.29832 -2.29641 -2.28830 -2.28123 Alpha occ. eigenvalues -- -2.27488 -2.27418 -2.26379 -2.26035 -2.24729 Alpha occ. eigenvalues -- -2.23612 -2.23554 -1.01679 -0.86310 -0.82509 Alpha occ. eigenvalues -- -0.69370 -0.68712 -0.59076 -0.54293 -0.52442 Alpha occ. eigenvalues -- -0.49035 -0.48634 -0.46329 -0.42285 -0.40942 Alpha occ. eigenvalues -- -0.36947 -0.36096 -0.33915 -0.32933 -0.32686 Alpha occ. eigenvalues -- -0.32164 -0.31811 -0.31342 -0.30358 -0.29747 Alpha occ. eigenvalues -- -0.28835 -0.28501 -0.28371 -0.28325 -0.27925 Alpha occ. eigenvalues -- -0.27087 -0.26757 -0.25868 -0.24883 -0.24874 Alpha occ. eigenvalues -- -0.24350 -0.24172 -0.23375 -0.21063 Alpha virt. eigenvalues -- -0.09410 -0.09205 -0.08122 -0.06960 -0.02906 Alpha virt. eigenvalues -- -0.01019 -0.00092 0.01500 0.02160 0.03372 Alpha virt. eigenvalues -- 0.03967 0.05111 0.05913 0.06474 0.06910 Alpha virt. eigenvalues -- 0.07113 0.08111 0.10120 0.10854 0.11557 Alpha virt. eigenvalues -- 0.11706 0.12587 0.13047 0.13824 0.14630 Alpha virt. eigenvalues -- 0.15900 0.16049 0.16477 0.18344 0.19572 Alpha virt. eigenvalues -- 0.20188 0.21622 0.22367 0.24627 0.24654 Alpha virt. eigenvalues -- 0.26270 0.27247 0.30515 0.31522 0.32070 Alpha virt. eigenvalues -- 0.33426 0.34391 0.34621 0.35260 0.37449 Alpha virt. eigenvalues -- 0.38655 0.39122 0.39284 0.39910 0.40182 Alpha virt. eigenvalues -- 0.41864 0.42126 0.43278 0.43635 0.44433 Alpha virt. eigenvalues -- 0.44898 0.46045 0.48754 0.49269 0.50774 Alpha virt. eigenvalues -- 0.53488 0.53804 0.54426 0.56226 0.58393 Alpha virt. eigenvalues -- 0.58544 0.60646 0.62569 0.64799 0.65906 Alpha virt. eigenvalues -- 0.66576 0.69610 0.70262 0.71376 0.74314 Alpha virt. eigenvalues -- 0.78032 0.82879 0.91371 0.93177 1.01807 Alpha virt. eigenvalues -- 1.06042 1.09038 1.11212 1.12393 1.17525 Alpha virt. eigenvalues -- 1.19600 1.36638 1.44586 1.66267 4.30216 Alpha virt. eigenvalues -- 5.98942 6.68027 8.91721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201606 0.461477 -0.063495 -0.010292 -0.174442 0.409579 2 C 0.461477 5.065426 0.516200 -0.055754 -0.011587 -0.046634 3 C -0.063495 0.516200 4.988043 0.514296 -0.059892 -0.032346 4 C -0.010292 -0.055754 0.514296 5.072436 0.454152 -0.047439 5 C -0.174442 -0.011587 -0.059892 0.454152 5.202970 0.386634 6 N 0.409579 -0.046634 -0.032346 -0.047439 0.386634 6.625235 7 H 0.004000 -0.024918 0.326156 -0.024327 0.003890 -0.000108 8 H 0.333447 -0.037093 0.004798 -0.000701 0.004397 -0.020871 9 H -0.020333 0.321234 -0.016339 0.004154 0.000427 0.003448 10 H 0.000511 0.004156 -0.017908 0.322654 -0.019670 0.003274 11 H 0.004496 -0.000704 0.004566 -0.035617 0.334616 -0.020762 12 Au -0.026835 -0.002837 -0.003533 -0.004267 -0.025572 0.089819 13 Au 0.000302 -0.000232 -0.000088 -0.000407 0.000037 -0.015141 14 Au 0.001031 -0.000267 0.000343 -0.000785 -0.004615 -0.001172 15 Au -0.000022 0.000060 0.000046 0.000377 -0.001762 0.000884 7 8 9 10 11 12 1 C 0.004000 0.333447 -0.020333 0.000511 0.004496 -0.026835 2 C -0.024918 -0.037093 0.321234 0.004156 -0.000704 -0.002837 3 C 0.326156 0.004798 -0.016339 -0.017908 0.004566 -0.003533 4 C -0.024327 -0.000701 0.004154 0.322654 -0.035617 -0.004267 5 C 0.003890 0.004397 0.000427 -0.019670 0.334616 -0.025572 6 N -0.000108 -0.020871 0.003448 0.003274 -0.020762 0.089819 7 H 0.466630 -0.000063 -0.001647 -0.001687 -0.000057 0.000536 8 H -0.000063 0.448593 0.000467 0.000001 -0.000112 0.005708 9 H -0.001647 0.000467 0.461657 -0.000088 0.000000 0.000786 10 H -0.001687 0.000001 -0.000088 0.456676 0.000277 0.000789 11 H -0.000057 -0.000112 0.000000 0.000277 0.413264 0.003314 12 Au 0.000536 0.005708 0.000786 0.000789 0.003314 18.599024 13 Au 0.000007 -0.000767 0.000004 0.000031 0.000096 0.254266 14 Au -0.000061 0.000470 0.000028 -0.000206 0.002685 0.015314 15 Au -0.000003 -0.000008 -0.000002 0.000204 0.002484 -0.006490 13 14 15 1 C 0.000302 0.001031 -0.000022 2 C -0.000232 -0.000267 0.000060 3 C -0.000088 0.000343 0.000046 4 C -0.000407 -0.000785 0.000377 5 C 0.000037 -0.004615 -0.001762 6 N -0.015141 -0.001172 0.000884 7 H 0.000007 -0.000061 -0.000003 8 H -0.000767 0.000470 -0.000008 9 H 0.000004 0.000028 -0.000002 10 H 0.000031 -0.000206 0.000204 11 H 0.000096 0.002685 0.002484 12 Au 0.254266 0.015314 -0.006490 13 Au 18.942979 -0.009031 -0.038954 14 Au -0.009031 18.697617 0.217005 15 Au -0.038954 0.217005 19.093852 Mulliken atomic charges: 1 1 C -0.121032 2 C -0.188529 3 C -0.160848 4 C -0.188481 5 C -0.089584 6 N -0.334402 7 H 0.251650 8 H 0.261734 9 H 0.246205 10 H 0.250987 11 H 0.291453 12 Au 0.099978 13 Au -0.133101 14 Au 0.081643 15 Au -0.267671 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140702 2 C 0.057676 3 C 0.090802 4 C 0.062506 5 C 0.201869 6 N -0.334402 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.099978 13 Au -0.133101 14 Au 0.081643 15 Au -0.267671 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094663 2 C -0.111186 3 C 0.091933 4 C -0.112583 5 C 0.052744 6 N -0.244881 7 H 0.061897 8 H 0.091973 9 H 0.059298 10 H 0.069314 11 H 0.099797 12 Au 0.273514 13 Au -0.279040 14 Au 0.158851 15 Au -0.306295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186636 2 C -0.051887 3 C 0.153830 4 C -0.043269 5 C 0.152542 6 N -0.244881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.273514 13 Au -0.279040 14 Au 0.158851 15 Au -0.306295 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9262.2409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6309 Y= -0.5775 Z= 8.2821 Tot= 10.0317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.2241 YY= -134.3437 ZZ= -140.1260 XY= -1.7188 XZ= 31.5549 YZ= 1.7967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9928 YY= 8.8876 ZZ= 3.1053 XY= -1.7188 XZ= 31.5549 YZ= 1.7967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.3501 YYY= -3.1623 ZZZ= 1098.4059 XYY= -348.2910 XXY= -8.9223 XXZ= 502.5089 XZZ= -434.6366 YZZ= -9.1683 YYZ= 357.7063 XYZ= 5.9215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9291.3035 YYYY= -168.7382 ZZZZ= -9705.8395 XXXY= -55.5784 XXXZ= 3995.3614 YYYX= -14.0362 YYYZ= 10.6683 ZZZX= 3666.2002 ZZZY= 45.6337 XXYY= -1509.8925 XXZZ= -3627.0027 YYZZ= -1739.2446 XXYZ= 30.6090 YYXZ= 1115.3026 ZZXY= -27.9371 N-N= 8.982897773415D+02 E-N=-3.496746182243D+03 KE= 4.189364375990D+02 Exact polarizability: 308.965 0.807 117.122 15.374 -0.120 255.565 Approx polarizability: 567.611 1.241 205.880 78.245 0.147 405.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012199 0.000026616 -0.000041588 2 6 -0.000002483 0.000249854 0.000008600 3 6 -0.000014731 0.000140740 -0.000013894 4 6 0.000004145 0.000228822 -0.000010750 5 6 0.000074821 -0.000017836 -0.000058632 6 7 -0.000145396 0.000092131 0.000137641 7 1 -0.000008343 -0.000289609 0.000001686 8 1 0.000005044 -0.000274744 -0.000008824 9 1 0.000000777 -0.000316116 0.000001505 10 1 -0.000008146 -0.000307783 0.000010630 11 1 -0.000005934 -0.000227272 0.000004969 12 79 0.000066760 0.000177157 -0.000053505 13 79 0.000052627 -0.000139623 0.000046912 14 79 -0.000041876 0.000455718 -0.000041651 15 79 0.000010537 0.000201943 0.000016901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455718 RMS 0.000142777 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 898.2868356779 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.228673450 A.U. after 10 cycles Convg = 0.3249D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 227.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43183 -10.29177 -10.28763 -10.26898 -10.26057 Alpha occ. eigenvalues -- -10.25839 -4.17134 -4.14945 -4.13420 -4.10773 Alpha occ. eigenvalues -- -2.31448 -2.29830 -2.29639 -2.28827 -2.28120 Alpha occ. eigenvalues -- -2.27485 -2.27414 -2.26375 -2.26031 -2.24723 Alpha occ. eigenvalues -- -2.23607 -2.23548 -1.01678 -0.86309 -0.82508 Alpha occ. eigenvalues -- -0.69369 -0.68711 -0.59075 -0.54292 -0.52441 Alpha occ. eigenvalues -- -0.49034 -0.48633 -0.46328 -0.42284 -0.40940 Alpha occ. eigenvalues -- -0.36943 -0.36094 -0.33911 -0.32931 -0.32683 Alpha occ. eigenvalues -- -0.32163 -0.31809 -0.31339 -0.30354 -0.29743 Alpha occ. eigenvalues -- -0.28832 -0.28498 -0.28367 -0.28321 -0.27922 Alpha occ. eigenvalues -- -0.27083 -0.26752 -0.25864 -0.24877 -0.24868 Alpha occ. eigenvalues -- -0.24345 -0.24167 -0.23371 -0.21058 Alpha virt. eigenvalues -- -0.09409 -0.09201 -0.08119 -0.06959 -0.02903 Alpha virt. eigenvalues -- -0.01014 -0.00084 0.01504 0.02162 0.03371 Alpha virt. eigenvalues -- 0.03973 0.05113 0.05918 0.06479 0.06912 Alpha virt. eigenvalues -- 0.07115 0.08117 0.10122 0.10855 0.11557 Alpha virt. eigenvalues -- 0.11710 0.12588 0.13050 0.13826 0.14636 Alpha virt. eigenvalues -- 0.15906 0.16050 0.16480 0.18345 0.19578 Alpha virt. eigenvalues -- 0.20190 0.21624 0.22369 0.24628 0.24657 Alpha virt. eigenvalues -- 0.26272 0.27247 0.30516 0.31524 0.32071 Alpha virt. eigenvalues -- 0.33427 0.34390 0.34626 0.35261 0.37452 Alpha virt. eigenvalues -- 0.38657 0.39124 0.39288 0.39909 0.40191 Alpha virt. eigenvalues -- 0.41867 0.42129 0.43282 0.43639 0.44435 Alpha virt. eigenvalues -- 0.44899 0.46047 0.48759 0.49274 0.50778 Alpha virt. eigenvalues -- 0.53490 0.53806 0.54430 0.56228 0.58396 Alpha virt. eigenvalues -- 0.58545 0.60648 0.62572 0.64801 0.65906 Alpha virt. eigenvalues -- 0.66583 0.69614 0.70264 0.71378 0.74316 Alpha virt. eigenvalues -- 0.78035 0.82883 0.91372 0.93179 1.01807 Alpha virt. eigenvalues -- 1.06042 1.09039 1.11213 1.12393 1.17525 Alpha virt. eigenvalues -- 1.19601 1.36639 1.44587 1.66268 4.30221 Alpha virt. eigenvalues -- 5.98947 6.68029 8.91723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201626 0.461470 -0.063496 -0.010289 -0.174449 0.409584 2 C 0.461470 5.065465 0.516198 -0.055756 -0.011586 -0.046636 3 C -0.063496 0.516198 4.988051 0.514297 -0.059889 -0.032346 4 C -0.010289 -0.055756 0.514297 5.072429 0.454146 -0.047439 5 C -0.174449 -0.011586 -0.059889 0.454146 5.202980 0.386635 6 N 0.409584 -0.046636 -0.032346 -0.047439 0.386635 6.625229 7 H 0.004000 -0.024920 0.326154 -0.024324 0.003890 -0.000108 8 H 0.333447 -0.037098 0.004798 -0.000701 0.004398 -0.020869 9 H -0.020333 0.321228 -0.016338 0.004154 0.000426 0.003448 10 H 0.000512 0.004156 -0.017910 0.322657 -0.019669 0.003274 11 H 0.004496 -0.000704 0.004566 -0.035617 0.334614 -0.020760 12 Au -0.026838 -0.002837 -0.003533 -0.004267 -0.025568 0.089803 13 Au 0.000302 -0.000232 -0.000088 -0.000407 0.000037 -0.015140 14 Au 0.001031 -0.000267 0.000343 -0.000784 -0.004617 -0.001170 15 Au -0.000022 0.000060 0.000046 0.000377 -0.001765 0.000885 7 8 9 10 11 12 1 C 0.004000 0.333447 -0.020333 0.000512 0.004496 -0.026838 2 C -0.024920 -0.037098 0.321228 0.004156 -0.000704 -0.002837 3 C 0.326154 0.004798 -0.016338 -0.017910 0.004566 -0.003533 4 C -0.024324 -0.000701 0.004154 0.322657 -0.035617 -0.004267 5 C 0.003890 0.004398 0.000426 -0.019669 0.334614 -0.025568 6 N -0.000108 -0.020869 0.003448 0.003274 -0.020760 0.089803 7 H 0.466641 -0.000063 -0.001647 -0.001687 -0.000057 0.000536 8 H -0.000063 0.448606 0.000468 0.000001 -0.000112 0.005709 9 H -0.001647 0.000468 0.461685 -0.000088 0.000000 0.000786 10 H -0.001687 0.000001 -0.000088 0.456660 0.000277 0.000789 11 H -0.000057 -0.000112 0.000000 0.000277 0.413244 0.003313 12 Au 0.000536 0.005709 0.000786 0.000789 0.003313 18.599095 13 Au 0.000007 -0.000768 0.000003 0.000031 0.000096 0.254304 14 Au -0.000061 0.000470 0.000028 -0.000206 0.002687 0.015289 15 Au -0.000003 -0.000008 -0.000002 0.000204 0.002486 -0.006492 13 14 15 1 C 0.000302 0.001031 -0.000022 2 C -0.000232 -0.000267 0.000060 3 C -0.000088 0.000343 0.000046 4 C -0.000407 -0.000784 0.000377 5 C 0.000037 -0.004617 -0.001765 6 N -0.015140 -0.001170 0.000885 7 H 0.000007 -0.000061 -0.000003 8 H -0.000768 0.000470 -0.000008 9 H 0.000003 0.000028 -0.000002 10 H 0.000031 -0.000206 0.000204 11 H 0.000096 0.002687 0.002486 12 Au 0.254304 0.015289 -0.006492 13 Au 18.943123 -0.009112 -0.038950 14 Au -0.009112 18.697724 0.217074 15 Au -0.038950 0.217074 19.093519 Mulliken atomic charges: 1 1 C -0.121041 2 C -0.188540 3 C -0.160853 4 C -0.188476 5 C -0.089584 6 N -0.334391 7 H 0.251641 8 H 0.261723 9 H 0.246180 10 H 0.251000 11 H 0.291472 12 Au 0.099912 13 Au -0.133206 14 Au 0.081571 15 Au -0.267408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140682 2 C 0.057640 3 C 0.090788 4 C 0.062524 5 C 0.201888 6 N -0.334391 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.099912 13 Au -0.133206 14 Au 0.081571 15 Au -0.267408 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.094657 2 C -0.111190 3 C 0.091915 4 C -0.112573 5 C 0.052736 6 N -0.244857 7 H 0.061887 8 H 0.091963 9 H 0.059271 10 H 0.069326 11 H 0.099810 12 Au 0.273527 13 Au -0.279217 14 Au 0.158542 15 Au -0.305796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186620 2 C -0.051919 3 C 0.153802 4 C -0.043247 5 C 0.152546 6 N -0.244857 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.273527 13 Au -0.279217 14 Au 0.158542 15 Au -0.305796 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9262.2105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6252 Y= 0.5474 Z= 8.2830 Tot= 10.0275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.1822 YY= -134.3323 ZZ= -140.1385 XY= 1.6146 XZ= 31.5395 YZ= -1.6772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9645 YY= 8.8854 ZZ= 3.0791 XY= 1.6146 XZ= 31.5395 YZ= -1.6772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.0446 YYY= -0.0174 ZZZ= 1098.4925 XYY= -348.2160 XXY= 7.4132 XXZ= 502.3831 XZZ= -434.5902 YZZ= 7.6154 YYZ= 357.6693 XYZ= -5.3389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9289.1088 YYYY= -168.6698 ZZZZ= -9706.4599 XXXY= 36.4779 XXXZ= 3994.4150 YYYX= -4.2442 YYYZ= 0.1815 ZZZX= 3666.0684 ZZZY= -32.8652 XXYY= -1509.4279 XXZZ= -3626.5816 YYZZ= -1739.1201 XXYZ= -24.5423 YYXZ= 1115.0563 ZZXY= 19.7571 N-N= 8.982868356779D+02 E-N=-3.496743672286D+03 KE= 4.189364301138D+02 Exact polarizability: 308.979 0.390 117.117 15.377 0.293 255.571 Approx polarizability: 567.664 1.010 205.876 78.261 0.484 405.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013554 -0.000026295 -0.000040890 2 6 -0.000001427 -0.000243985 0.000007599 3 6 -0.000013639 -0.000140864 -0.000014165 4 6 0.000004601 -0.000224737 -0.000009030 5 6 0.000074578 0.000020101 -0.000059716 6 7 -0.000145899 -0.000094246 0.000138320 7 1 -0.000008632 0.000290498 0.000002044 8 1 0.000004703 0.000265776 -0.000009335 9 1 -0.000000380 0.000315838 0.000002000 10 1 -0.000009075 0.000308571 0.000010643 11 1 -0.000006456 0.000221992 0.000004668 12 79 0.000066063 -0.000179591 -0.000055065 13 79 0.000046452 0.000113946 0.000045356 14 79 -0.000027322 -0.000392968 -0.000036344 15 79 0.000002879 -0.000234037 0.000013915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392968 RMS 0.000138231 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 897.3159358725 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.222774240 A.U. after 12 cycles Convg = 0.4510D-08 -V/T = 2.8862 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 47 with in-core refinement. Isotropic polarizability for W= 0.000000 226.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42856 -10.29003 -10.28568 -10.26985 -10.26075 Alpha occ. eigenvalues -- -10.25846 -4.16120 -4.13615 -4.12150 -4.09532 Alpha occ. eigenvalues -- -2.30421 -2.28804 -2.28636 -2.27510 -2.26804 Alpha occ. eigenvalues -- -2.26153 -2.26142 -2.25109 -2.24762 -2.23480 Alpha occ. eigenvalues -- -2.22362 -2.22303 -1.01449 -0.86307 -0.82394 Alpha occ. eigenvalues -- -0.69263 -0.68687 -0.58980 -0.54211 -0.52431 Alpha occ. eigenvalues -- -0.48945 -0.48506 -0.46117 -0.42243 -0.40539 Alpha occ. eigenvalues -- -0.35852 -0.35753 -0.32699 -0.32042 -0.31941 Alpha occ. eigenvalues -- -0.31593 -0.30729 -0.30292 -0.29183 -0.28554 Alpha occ. eigenvalues -- -0.27650 -0.27301 -0.27075 -0.27072 -0.26745 Alpha occ. eigenvalues -- -0.25837 -0.25495 -0.24606 -0.23630 -0.23620 Alpha occ. eigenvalues -- -0.23088 -0.22911 -0.22159 -0.19811 Alpha virt. eigenvalues -- -0.09304 -0.07831 -0.06897 -0.06885 -0.01660 Alpha virt. eigenvalues -- -0.00037 0.01266 0.02739 0.02989 0.04625 Alpha virt. eigenvalues -- 0.04807 0.06756 0.07102 0.07185 0.07968 Alpha virt. eigenvalues -- 0.08013 0.09306 0.10321 0.11239 0.11890 Alpha virt. eigenvalues -- 0.12863 0.13545 0.13896 0.15010 0.15812 Alpha virt. eigenvalues -- 0.16610 0.17243 0.17378 0.18579 0.20474 Alpha virt. eigenvalues -- 0.20875 0.21717 0.23340 0.25187 0.25311 Alpha virt. eigenvalues -- 0.26724 0.27257 0.30725 0.32082 0.32334 Alpha virt. eigenvalues -- 0.33727 0.34721 0.35052 0.35250 0.38172 Alpha virt. eigenvalues -- 0.39151 0.39376 0.40331 0.41004 0.41339 Alpha virt. eigenvalues -- 0.42305 0.42872 0.44173 0.44589 0.45316 Alpha virt. eigenvalues -- 0.45526 0.46726 0.50038 0.50574 0.51808 Alpha virt. eigenvalues -- 0.53574 0.54570 0.55491 0.56764 0.58869 Alpha virt. eigenvalues -- 0.59368 0.60867 0.63294 0.65372 0.66743 Alpha virt. eigenvalues -- 0.67889 0.70758 0.70839 0.71832 0.75107 Alpha virt. eigenvalues -- 0.79070 0.83874 0.91968 0.93750 1.01539 Alpha virt. eigenvalues -- 1.05883 1.09151 1.11065 1.12402 1.17482 Alpha virt. eigenvalues -- 1.19722 1.36706 1.44461 1.66532 4.31466 Alpha virt. eigenvalues -- 6.00215 6.69411 8.92836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204337 0.457794 -0.064097 -0.009016 -0.177595 0.412194 2 C 0.457794 5.075343 0.516590 -0.057106 -0.010459 -0.047278 3 C -0.064097 0.516590 4.996394 0.514620 -0.060450 -0.032580 4 C -0.009016 -0.057106 0.514620 5.082163 0.449914 -0.048036 5 C -0.177595 -0.010459 -0.060450 0.449914 5.206930 0.389440 6 N 0.412194 -0.047278 -0.032580 -0.048036 0.389440 6.625204 7 H 0.004013 -0.024881 0.324157 -0.024251 0.003905 -0.000115 8 H 0.334216 -0.038297 0.004775 -0.000749 0.004605 -0.020258 9 H -0.019274 0.319988 -0.016968 0.004178 0.000406 0.003490 10 H 0.000489 0.004187 -0.018663 0.321675 -0.018589 0.003303 11 H 0.004679 -0.000746 0.004521 -0.036551 0.334632 -0.020095 12 Au -0.026793 -0.003132 -0.003462 -0.004677 -0.025104 0.080857 13 Au 0.000185 -0.000237 -0.000085 -0.000444 -0.000053 -0.015023 14 Au 0.001049 -0.000297 0.000335 -0.000864 -0.004995 -0.001032 15 Au -0.000015 0.000059 0.000045 0.000404 -0.001938 0.000950 7 8 9 10 11 12 1 C 0.004013 0.334216 -0.019274 0.000489 0.004679 -0.026793 2 C -0.024881 -0.038297 0.319988 0.004187 -0.000746 -0.003132 3 C 0.324157 0.004775 -0.016968 -0.018663 0.004521 -0.003462 4 C -0.024251 -0.000749 0.004178 0.321675 -0.036551 -0.004677 5 C 0.003905 0.004605 0.000406 -0.018589 0.334632 -0.025104 6 N -0.000115 -0.020258 0.003490 0.003303 -0.020095 0.080857 7 H 0.477675 -0.000065 -0.001557 -0.001597 -0.000058 0.000555 8 H -0.000065 0.444763 0.000537 0.000000 -0.000106 0.005707 9 H -0.001557 0.000537 0.467093 -0.000090 0.000000 0.000822 10 H -0.001597 0.000000 -0.000090 0.461536 0.000337 0.000825 11 H -0.000058 -0.000106 0.000000 0.000337 0.407978 0.003395 12 Au 0.000555 0.005707 0.000822 0.000825 0.003395 18.604810 13 Au 0.000008 -0.000717 0.000002 0.000030 0.000096 0.261382 14 Au -0.000062 0.000449 0.000028 -0.000210 0.002958 0.015012 15 Au -0.000003 -0.000008 -0.000003 0.000215 0.002646 -0.006045 13 14 15 1 C 0.000185 0.001049 -0.000015 2 C -0.000237 -0.000297 0.000059 3 C -0.000085 0.000335 0.000045 4 C -0.000444 -0.000864 0.000404 5 C -0.000053 -0.004995 -0.001938 6 N -0.015023 -0.001032 0.000950 7 H 0.000008 -0.000062 -0.000003 8 H -0.000717 0.000449 -0.000008 9 H 0.000002 0.000028 -0.000003 10 H 0.000030 -0.000210 0.000215 11 H 0.000096 0.002958 0.002646 12 Au 0.261382 0.015012 -0.006045 13 Au 18.913466 -0.008500 -0.039567 14 Au -0.008500 18.692392 0.213610 15 Au -0.039567 0.213610 19.104973 Mulliken atomic charges: 1 1 C -0.122164 2 C -0.191527 3 C -0.165129 4 C -0.191260 5 C -0.090648 6 N -0.331021 7 H 0.242278 8 H 0.265147 9 H 0.241347 10 H 0.246554 11 H 0.296314 12 Au 0.095847 13 Au -0.110542 14 Au 0.090128 15 Au -0.275323 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.142983 2 C 0.049819 3 C 0.077148 4 C 0.055294 5 C 0.205666 6 N -0.331021 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.095847 13 Au -0.110542 14 Au 0.090128 15 Au -0.275323 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090869 2 C -0.110055 3 C 0.081401 4 C -0.110033 5 C 0.051920 6 N -0.226010 7 H 0.051843 8 H 0.093977 9 H 0.053659 10 H 0.065098 11 H 0.103600 12 Au 0.251246 13 Au -0.246759 14 Au 0.168224 15 Au -0.318979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184846 2 C -0.056396 3 C 0.133244 4 C -0.044935 5 C 0.155519 6 N -0.226010 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.251246 13 Au -0.246759 14 Au 0.168224 15 Au -0.318979 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9258.4434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6988 Y= -0.0155 Z= 7.0549 Tot= 9.0691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.9597 YY= -134.3062 ZZ= -134.3201 XY= -0.0547 XZ= 29.3253 YZ= 0.0587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4310 YY= 7.2225 ZZ= 7.2085 XY= -0.0547 XZ= 29.3253 YZ= 0.0587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.8524 YYY= -1.5914 ZZZ= 1053.1045 XYY= -348.2972 XXY= -0.7707 XXZ= 494.3916 XZZ= -421.2331 YZZ= -0.7649 YYZ= 356.4068 XYZ= 0.2818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9331.9782 YYYY= -168.5416 ZZZZ= -9434.2530 XXXY= -9.6583 XXXZ= 3960.3873 YYYX= -9.1493 YYYZ= 5.4224 ZZZX= 3572.7279 ZZZY= 6.3182 XXYY= -1510.4515 XXZZ= -3571.8061 YYZZ= -1732.3751 XXYZ= 2.9801 YYXZ= 1112.8508 ZZXY= -4.0050 N-N= 8.973159358725D+02 E-N=-3.495759067421D+03 KE= 4.189423499006D+02 Exact polarizability: 308.454 0.597 116.905 14.305 0.083 255.614 Approx polarizability: 565.281 1.119 205.373 76.088 0.309 405.570 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409052 0.000001001 -0.000222438 2 6 0.000147476 0.000003005 0.000405592 3 6 -0.000013890 0.000000179 -0.000408452 4 6 -0.000212282 0.000001466 0.000397392 5 6 -0.000209645 0.000000889 -0.000309066 6 7 -0.000295650 -0.000000964 0.001106175 7 1 -0.000012199 0.000000327 0.000165437 8 1 0.000074686 -0.000004358 -0.000165365 9 1 -0.000140239 -0.000000451 -0.000064358 10 1 0.000121321 0.000000546 -0.000087167 11 1 0.000017795 -0.000002335 -0.000264414 12 79 0.000280081 -0.000001532 -0.002004206 13 79 0.000226722 -0.000011951 0.000765467 14 79 -0.000563322 0.000029704 0.000276238 15 79 0.000170095 -0.000015526 0.000409166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004206 RMS 0.000414308 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 346 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 898.2883065097 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 79. The nuclear repulsion energy is now 899.2606771470 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. SCF Done: E(RB+HF-LYP) = -790.235089619 A.U. after 12 cycles Convg = 0.4481D-08 -V/T = 2.8863 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16170 LenC2= 2563 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 79. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 227.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43518 -10.29350 -10.28959 -10.26810 -10.26041 Alpha occ. eigenvalues -- -10.25834 -4.18159 -4.16282 -4.14700 -4.12025 Alpha occ. eigenvalues -- -2.32488 -2.30866 -2.30653 -2.30150 -2.29443 Alpha occ. eigenvalues -- -2.28824 -2.28695 -2.27650 -2.27309 -2.25978 Alpha occ. eigenvalues -- -2.24863 -2.24804 -1.01911 -0.86314 -0.82626 Alpha occ. eigenvalues -- -0.69477 -0.68739 -0.59183 -0.54374 -0.52453 Alpha occ. eigenvalues -- -0.49128 -0.48781 -0.46550 -0.42320 -0.41355 Alpha occ. eigenvalues -- -0.38133 -0.36461 -0.35133 -0.33849 -0.33770 Alpha occ. eigenvalues -- -0.32902 -0.32624 -0.32102 -0.31476 -0.30960 Alpha occ. eigenvalues -- -0.30023 -0.29732 -0.29669 -0.29516 -0.29076 Alpha occ. eigenvalues -- -0.28334 -0.28022 -0.27119 -0.26135 -0.26127 Alpha occ. eigenvalues -- -0.25613 -0.25434 -0.24586 -0.22316 Alpha virt. eigenvalues -- -0.10595 -0.09519 -0.09361 -0.07019 -0.04187 Alpha virt. eigenvalues -- -0.02043 -0.01466 0.00254 0.01376 0.02141 Alpha virt. eigenvalues -- 0.02606 0.03647 0.04737 0.05300 0.05567 Alpha virt. eigenvalues -- 0.06892 0.07001 0.09381 0.10254 0.10345 Alpha virt. eigenvalues -- 0.11055 0.12046 0.12448 0.13180 0.13393 Alpha virt. eigenvalues -- 0.14708 0.14912 0.16205 0.18048 0.18264 Alpha virt. eigenvalues -- 0.19856 0.20823 0.22119 0.23789 0.24176 Alpha virt. eigenvalues -- 0.26108 0.27212 0.30256 0.30870 0.31788 Alpha virt. eigenvalues -- 0.33093 0.33906 0.34141 0.35429 0.36721 Alpha virt. eigenvalues -- 0.38016 0.38192 0.38647 0.39043 0.39172 Alpha virt. eigenvalues -- 0.41015 0.41660 0.42534 0.42742 0.43672 Alpha virt. eigenvalues -- 0.44103 0.45611 0.47466 0.47967 0.49726 Alpha virt. eigenvalues -- 0.52761 0.53367 0.53523 0.55852 0.57434 Alpha virt. eigenvalues -- 0.58181 0.60215 0.62108 0.63808 0.65262 Alpha virt. eigenvalues -- 0.65508 0.68387 0.69777 0.70943 0.73506 Alpha virt. eigenvalues -- 0.77017 0.81893 0.90781 0.92612 1.02075 Alpha virt. eigenvalues -- 1.06202 1.08918 1.11314 1.12410 1.17564 Alpha virt. eigenvalues -- 1.19518 1.36580 1.44712 1.66006 4.28967 Alpha virt. eigenvalues -- 5.97670 6.66643 8.90603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199477 0.464770 -0.062867 -0.011535 -0.171331 0.406850 2 C 0.464770 5.055890 0.515686 -0.054303 -0.012684 -0.045931 3 C -0.062867 0.515686 4.980222 0.513835 -0.059314 -0.032112 4 C -0.011535 -0.054303 0.513835 5.063000 0.458017 -0.046773 5 C -0.171331 -0.012684 -0.059314 0.458017 5.199732 0.383645 6 N 0.406850 -0.045931 -0.032112 -0.046773 0.383645 6.625383 7 H 0.003988 -0.024927 0.327895 -0.024366 0.003876 -0.000101 8 H 0.332640 -0.035901 0.004825 -0.000653 0.004181 -0.021510 9 H -0.021351 0.322377 -0.015716 0.004136 0.000448 0.003405 10 H 0.000535 0.004131 -0.017167 0.323560 -0.020718 0.003244 11 H 0.004302 -0.000664 0.004613 -0.034667 0.334478 -0.021451 12 Au -0.026979 -0.002601 -0.003603 -0.003928 -0.026145 0.098716 13 Au 0.000425 -0.000222 -0.000092 -0.000366 0.000120 -0.015206 14 Au 0.001003 -0.000238 0.000352 -0.000709 -0.004205 -0.001336 15 Au -0.000029 0.000060 0.000048 0.000354 -0.001601 0.000823 7 8 9 10 11 12 1 C 0.003988 0.332640 -0.021351 0.000535 0.004302 -0.026979 2 C -0.024927 -0.035901 0.322377 0.004131 -0.000664 -0.002601 3 C 0.327895 0.004825 -0.015716 -0.017167 0.004613 -0.003603 4 C -0.024366 -0.000653 0.004136 0.323560 -0.034667 -0.003928 5 C 0.003876 0.004181 0.000448 -0.020718 0.334478 -0.026145 6 N -0.000101 -0.021510 0.003405 0.003244 -0.021451 0.098716 7 H 0.455893 -0.000062 -0.001732 -0.001772 -0.000056 0.000519 8 H -0.000062 0.452517 0.000397 0.000001 -0.000117 0.005750 9 H -0.001732 0.000397 0.456351 -0.000086 0.000000 0.000756 10 H -0.001772 0.000001 -0.000086 0.451887 0.000217 0.000760 11 H -0.000056 -0.000117 0.000000 0.000217 0.418667 0.003273 12 Au 0.000519 0.005750 0.000756 0.000760 0.003273 18.594714 13 Au 0.000007 -0.000821 0.000005 0.000031 0.000095 0.246693 14 Au -0.000061 0.000491 0.000027 -0.000203 0.002422 0.015535 15 Au -0.000003 -0.000008 -0.000002 0.000195 0.002346 -0.006744 13 14 15 1 C 0.000425 0.001003 -0.000029 2 C -0.000222 -0.000238 0.000060 3 C -0.000092 0.000352 0.000048 4 C -0.000366 -0.000709 0.000354 5 C 0.000120 -0.004205 -0.001601 6 N -0.015206 -0.001336 0.000823 7 H 0.000007 -0.000061 -0.000003 8 H -0.000821 0.000491 -0.000008 9 H 0.000005 0.000027 -0.000002 10 H 0.000031 -0.000203 0.000195 11 H 0.000095 0.002422 0.002346 12 Au 0.246693 0.015535 -0.006744 13 Au 18.972977 -0.009925 -0.038304 14 Au -0.009925 18.703345 0.219897 15 Au -0.038304 0.219897 19.082830 Mulliken atomic charges: 1 1 C -0.119899 2 C -0.185445 3 C -0.156604 4 C -0.185601 5 C -0.088501 6 N -0.337645 7 H 0.260902 8 H 0.258271 9 H 0.250984 10 H 0.255386 11 H 0.286540 12 Au 0.103284 13 Au -0.155415 14 Au 0.073603 15 Au -0.259862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.138373 2 C 0.065540 3 C 0.104298 4 C 0.069785 5 C 0.198039 6 N -0.337645 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.103284 13 Au -0.155415 14 Au 0.073603 15 Au -0.259862 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.096956 2 C -0.111506 3 C 0.101469 4 C -0.114057 5 C 0.052265 6 N -0.260286 7 H 0.071876 8 H 0.089960 9 H 0.064791 10 H 0.073465 11 H 0.096007 12 Au 0.294163 13 Au -0.311635 14 Au 0.149134 15 Au -0.292603 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186916 2 C -0.046714 3 C 0.173345 4 C -0.040592 5 C 0.148272 6 N -0.260286 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Au 0.294163 13 Au -0.311635 14 Au 0.149134 15 Au -0.292603 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9266.0253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5515 Y= -0.0146 Z= 9.5107 Tot= 11.0124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.4125 YY= -134.3570 ZZ= -146.0144 XY= -0.0493 XZ= 33.7408 YZ= 0.0607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4845 YY= 10.5709 ZZ= -1.0865 XY= -0.0493 XZ= 33.7408 YZ= 0.0607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3047 YYY= -1.5880 ZZZ= 1144.4733 XYY= -348.1534 XXY= -0.7364 XXZ= 510.3189 XZZ= -447.9787 YZZ= -0.7879 YYZ= 358.9182 XYZ= 0.2999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9246.8253 YYYY= -168.7316 ZZZZ= -9984.4010 XXXY= -9.4287 XXXZ= 4028.1196 YYYX= -9.1283 YYYZ= 5.4262 ZZZX= 3760.0905 ZZZY= 6.4502 XXYY= -1508.5552 XXZZ= -3681.4009 YYZZ= -1745.8491 XXYZ= 3.0796 YYXZ= 1117.2928 ZZXY= -4.1719 N-N= 8.992606771470D+02 E-N=-3.497727077928D+03 KE= 4.189303415907D+02 Exact polarizability: 309.629 0.600 117.319 16.333 0.089 256.209 Approx polarizability: 570.309 1.133 206.349 80.430 0.322 407.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434019 -0.000000754 0.000157465 2 6 -0.000160936 0.000002902 -0.000408705 3 6 -0.000017913 -0.000000286 0.000422170 4 6 0.000233102 0.000002611 -0.000443187 5 6 0.000412262 0.000001416 0.000219425 6 7 0.000007314 -0.000001137 -0.000917251 7 1 -0.000005170 0.000000548 -0.000114819 8 1 -0.000069060 -0.000004600 0.000140619 9 1 0.000126587 0.000000158 0.000079669 10 1 -0.000125928 0.000000260 0.000119104 11 1 -0.000018922 -0.000002912 0.000260217 12 79 -0.000147122 -0.000000766 0.001972013 13 79 -0.000145346 -0.000013555 -0.000775952 14 79 0.000500828 0.000033152 -0.000360211 15 79 -0.000155678 -0.000017036 -0.000350556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972013 RMS 0.000397665 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 5.74D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.74D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.27D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 5.44D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.964965D+03 K= 2 block: 1 2 1 -0.355143D+01 2 0.110250D+03 0.128812D+01 K= 3 block: 1 2 3 1 -0.310640D+03 2 -0.852048D+00 -0.109461D+03 3 -0.536456D+03 -0.162484D+01 -0.157593D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 34 EMax= 1.69D-02 Full mass-weighted force constant matrix: Low frequencies --- -7.3044 -6.6657 -1.8954 -0.0002 0.0000 0.0002 Low frequencies --- 12.0921 25.8235 27.2779 Diagonal vibrational polarizability: 300.1212695 35.2523954 37.3145225 Diagonal vibrational hyperpolarizability: -8458.1224409 -1.9237603 -786.2164927 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.5810 25.8111 27.2537 Red. masses -- 9.8120 3.7973 29.3604 Frc consts -- 0.0008 0.0015 0.0128 IR Inten -- 1.5316 0.0203 0.3789 Raman Activ -- 3.3891 4.2840 0.4611 Depolar (P) -- 0.6855 0.7500 0.7391 Depolar (U) -- 0.8134 0.8571 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.06 0.00 0.23 0.00 -0.04 0.00 -0.09 2 6 0.29 0.00 0.06 0.00 0.22 0.00 -0.21 0.00 -0.09 3 6 0.35 0.00 -0.03 0.00 -0.04 0.00 -0.30 0.00 0.05 4 6 0.29 0.00 -0.13 0.00 -0.28 0.00 -0.21 0.00 0.19 5 6 0.19 0.00 -0.12 0.00 -0.25 0.00 -0.04 0.00 0.19 6 7 0.13 0.00 -0.03 0.00 -0.01 0.00 0.04 0.00 0.05 7 1 0.43 0.00 -0.03 0.00 -0.05 0.00 -0.42 0.00 0.05 8 1 0.14 0.00 0.13 0.00 0.42 0.00 0.03 0.00 -0.20 9 1 0.33 0.00 0.13 0.00 0.41 0.00 -0.27 0.00 -0.21 10 1 0.33 0.00 -0.20 0.00 -0.48 0.00 -0.27 0.00 0.31 11 1 0.14 0.00 -0.19 0.00 -0.42 0.00 0.03 0.00 0.30 12 79 -0.01 0.00 -0.04 0.00 0.01 0.00 0.22 0.00 0.06 13 79 -0.01 0.00 -0.04 0.00 -0.02 0.00 -0.08 0.00 0.04 14 79 -0.01 0.00 -0.03 0.00 0.00 0.00 0.02 0.00 -0.22 15 79 -0.07 0.00 0.11 0.00 0.02 0.00 -0.11 0.00 0.10 4 5 6 A A A Frequencies -- 31.6107 33.5892 70.8125 Red. masses -- 16.8439 40.0328 94.1862 Frc consts -- 0.0099 0.0266 0.2783 IR Inten -- 0.4859 0.6694 0.1449 Raman Activ -- 1.1371 0.2690 0.1562 Depolar (P) -- 0.7500 0.7500 0.6646 Depolar (U) -- 0.8571 0.8571 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.10 0.00 0.16 0.00 -0.18 2 6 0.00 -0.32 0.00 0.00 0.32 0.00 0.02 0.00 -0.19 3 6 0.00 -0.39 0.00 0.00 0.35 0.00 -0.06 0.00 -0.06 4 6 0.00 -0.21 0.00 0.00 0.16 0.00 0.02 0.00 0.06 5 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.16 0.00 0.06 6 7 0.00 0.07 0.00 0.00 -0.07 0.00 0.23 0.00 -0.06 7 1 0.00 -0.57 0.00 0.00 0.52 0.00 -0.17 0.00 -0.06 8 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.22 0.00 -0.28 9 1 0.00 -0.45 0.00 0.00 0.45 0.00 -0.04 0.00 -0.29 10 1 0.00 -0.25 0.00 0.00 0.18 0.00 -0.04 0.00 0.17 11 1 0.00 0.15 0.00 0.00 -0.18 0.00 0.22 0.00 0.15 12 79 0.00 0.18 0.00 0.00 -0.15 0.00 0.40 0.00 -0.08 13 79 0.00 -0.04 0.00 0.00 0.23 0.00 -0.03 0.00 -0.21 14 79 0.00 -0.15 0.00 0.00 -0.29 0.00 -0.27 0.00 0.40 15 79 0.00 0.07 0.00 0.00 0.15 0.00 -0.14 0.00 -0.09 7 8 9 A A A Frequencies -- 82.7995 131.1710 132.7857 Red. masses -- 94.5109 5.4910 22.8246 Frc consts -- 0.3818 0.0557 0.2371 IR Inten -- 0.4831 0.0257 1.0204 Raman Activ -- 7.5791 5.1336 19.0523 Depolar (P) -- 0.2862 0.7499 0.1230 Depolar (U) -- 0.4451 0.8571 0.2190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.25 0.00 0.27 0.00 -0.04 0.00 0.31 2 6 0.05 0.00 0.26 0.00 -0.04 0.00 0.01 0.00 0.32 3 6 0.09 0.00 0.19 0.00 -0.25 0.00 0.02 0.00 0.29 4 6 0.05 0.00 0.12 0.00 -0.04 0.00 -0.01 0.00 0.25 5 6 -0.04 0.00 0.12 0.00 0.27 0.00 -0.05 0.00 0.24 6 7 -0.08 0.00 0.18 0.00 0.35 0.00 -0.07 0.00 0.25 7 1 0.16 0.00 0.19 0.00 -0.55 0.00 0.06 0.00 0.29 8 1 -0.07 0.00 0.31 0.00 0.41 0.00 -0.07 0.00 0.35 9 1 0.08 0.00 0.32 0.00 -0.14 0.00 0.02 0.00 0.34 10 1 0.08 0.00 0.05 0.00 -0.15 0.00 0.01 0.00 0.21 11 1 -0.07 0.00 0.07 0.00 0.39 0.00 -0.06 0.00 0.23 12 79 -0.04 0.00 0.17 0.00 -0.05 0.00 -0.02 0.00 0.12 13 79 0.52 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.23 14 79 -0.14 0.00 -0.10 0.00 0.00 0.00 -0.04 0.00 -0.04 15 79 -0.34 0.00 -0.14 0.00 0.00 0.00 0.10 0.00 0.04 10 11 12 A A A Frequencies -- 170.5040 181.2260 214.1230 Red. masses -- 75.6184 5.2287 12.9274 Frc consts -- 1.2952 0.1012 0.3492 IR Inten -- 7.6700 0.2794 4.8335 Raman Activ -- 17.9296 0.5761 1.1922 Depolar (P) -- 0.4047 0.6040 0.4087 Depolar (U) -- 0.5762 0.7531 0.5802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.20 0.21 0.00 -0.16 -0.04 0.00 -0.27 2 6 0.00 0.00 0.21 -0.01 0.00 -0.18 -0.01 0.00 -0.29 3 6 -0.03 0.00 0.26 -0.12 0.00 0.00 0.02 0.00 -0.33 4 6 -0.02 0.00 0.27 -0.01 0.00 0.18 0.03 0.00 -0.32 5 6 0.01 0.00 0.26 0.22 0.00 0.17 0.01 0.00 -0.29 6 7 0.04 0.00 0.19 0.31 0.00 0.00 -0.02 0.00 -0.20 7 1 -0.05 0.00 0.26 -0.28 0.00 0.00 0.03 0.00 -0.33 8 1 0.04 0.00 0.20 0.30 0.00 -0.30 -0.02 0.00 -0.29 9 1 -0.02 0.00 0.18 -0.09 0.00 -0.33 0.01 0.00 -0.25 10 1 -0.03 0.00 0.28 -0.09 0.00 0.34 0.02 0.00 -0.31 11 1 0.04 0.00 0.29 0.30 0.00 0.29 -0.02 0.00 -0.34 12 79 -0.04 0.00 0.00 -0.05 0.00 0.01 -0.01 0.00 0.17 13 79 -0.11 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 -0.06 14 79 0.45 0.00 0.15 -0.01 0.00 0.00 0.03 0.00 0.01 15 79 -0.31 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 401.9468 450.1528 659.9043 Red. masses -- 2.6277 3.6929 6.9151 Frc consts -- 0.2501 0.4409 1.7742 IR Inten -- 0.0571 1.7846 3.1345 Raman Activ -- 0.2735 0.1465 4.2074 Depolar (P) -- 0.7500 0.7500 0.7340 Depolar (U) -- 0.8571 0.8571 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.07 0.00 0.16 0.00 -0.11 2 6 0.00 -0.19 0.00 0.00 -0.17 0.00 0.31 0.00 -0.07 3 6 0.00 0.00 0.00 0.00 0.26 0.00 0.04 0.00 0.37 4 6 0.00 0.20 0.00 0.00 -0.17 0.00 -0.20 0.00 0.05 5 6 0.00 -0.19 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 6 7 0.00 -0.01 0.00 0.00 0.30 0.00 -0.03 0.00 -0.35 7 1 0.00 -0.01 0.00 0.00 0.61 0.00 -0.06 0.00 0.37 8 1 0.00 0.52 0.00 0.00 -0.21 0.00 -0.02 0.00 0.18 9 1 0.00 -0.40 0.00 0.00 -0.40 0.00 0.17 0.00 -0.35 10 1 0.00 0.42 0.00 0.00 -0.38 0.00 -0.01 0.00 -0.31 11 1 0.00 -0.49 0.00 0.00 -0.23 0.00 -0.11 0.00 0.25 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 664.6450 726.2966 788.7831 Red. masses -- 6.4555 1.7737 1.6296 Frc consts -- 1.6802 0.5513 0.5974 IR Inten -- 0.0458 54.4209 53.1551 Raman Activ -- 7.2639 0.0822 0.0344 Depolar (P) -- 0.7436 0.7500 0.7500 Depolar (U) -- 0.8529 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.00 -0.21 0.00 -0.08 0.00 0.00 -0.11 0.00 2 6 0.18 0.00 -0.24 0.00 0.13 0.00 0.00 0.02 0.00 3 6 0.15 0.00 -0.08 0.00 -0.06 0.00 0.00 -0.12 0.00 4 6 0.29 0.00 0.25 0.00 0.13 0.00 0.00 0.02 0.00 5 6 -0.17 0.00 0.24 0.00 -0.09 0.00 0.00 -0.10 0.00 6 7 -0.14 0.00 0.08 0.00 0.12 0.00 0.00 0.13 0.00 7 1 -0.27 0.00 -0.08 0.00 -0.55 0.00 0.00 0.39 0.00 8 1 -0.28 0.00 -0.19 0.00 -0.55 0.00 0.00 0.15 0.00 9 1 0.31 0.00 0.00 0.00 -0.18 0.00 0.00 0.63 0.00 10 1 0.35 0.00 0.15 0.00 -0.16 0.00 0.00 0.60 0.00 11 1 -0.26 0.00 0.10 0.00 -0.52 0.00 0.00 0.12 0.00 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 915.3955 988.6998 1024.3282 Red. masses -- 1.2459 1.3483 6.4536 Frc consts -- 0.6151 0.7766 3.9896 IR Inten -- 0.0176 0.1752 4.2012 Raman Activ -- 0.0414 0.4706 126.5802 Depolar (P) -- 0.7500 0.7500 0.1817 Depolar (U) -- 0.8571 0.8571 0.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.11 0.00 0.22 0.00 0.14 2 6 0.00 0.07 0.00 0.00 0.05 0.00 0.26 0.00 -0.14 3 6 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.00 -0.29 4 6 0.00 -0.08 0.00 0.00 0.01 0.00 -0.26 0.00 -0.14 5 6 0.00 -0.07 0.00 0.00 -0.09 0.00 -0.23 0.00 0.14 6 7 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.30 7 1 0.00 0.05 0.00 0.00 -0.50 0.00 0.01 0.00 -0.32 8 1 0.00 -0.47 0.00 0.00 0.62 0.00 0.18 0.00 0.25 9 1 0.00 -0.51 0.00 0.00 -0.25 0.00 0.30 0.00 -0.13 10 1 0.00 0.57 0.00 0.00 -0.02 0.00 -0.30 0.00 -0.14 11 1 0.00 0.41 0.00 0.00 0.52 0.00 -0.18 0.00 0.27 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1030.1476 1056.9891 1064.0190 Red. masses -- 1.4349 1.3581 6.1351 Frc consts -- 0.8972 0.8940 4.0923 IR Inten -- 0.0050 0.2529 4.9262 Raman Activ -- 0.2148 0.0004 4.0782 Depolar (P) -- 0.7500 0.7490 0.2229 Depolar (U) -- 0.8571 0.8565 0.3645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 -0.02 0.00 -0.20 0.00 -0.17 2 6 0.00 -0.10 0.00 0.00 0.08 0.00 0.16 0.00 -0.13 3 6 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.00 0.31 4 6 0.00 0.09 0.00 0.00 0.10 0.00 -0.16 0.00 -0.13 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.20 0.00 -0.16 6 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.35 7 1 0.00 -0.15 0.00 0.00 0.66 0.00 0.01 0.00 0.33 8 1 0.00 -0.43 0.00 0.00 0.14 0.00 -0.06 0.00 -0.40 9 1 0.00 0.47 0.00 0.00 -0.43 0.00 0.11 0.00 -0.23 10 1 0.00 -0.40 0.00 0.00 -0.52 0.00 -0.10 0.00 -0.24 11 1 0.00 0.61 0.00 0.00 0.25 0.00 0.07 0.00 -0.38 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1088.8000 1095.7607 1203.9759 Red. masses -- 1.8603 1.8341 1.0802 Frc consts -- 1.2994 1.2975 0.9226 IR Inten -- 17.1559 4.0195 2.1248 Raman Activ -- 5.6200 0.5129 4.2306 Depolar (P) -- 0.4844 0.3130 0.7479 Depolar (U) -- 0.6526 0.4768 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.03 -0.10 0.00 -0.10 0.00 0.00 0.00 2 6 0.14 0.00 0.01 -0.04 0.00 0.07 -0.02 0.00 -0.03 3 6 -0.03 0.00 -0.07 0.10 0.00 -0.02 0.06 0.00 0.00 4 6 -0.10 0.00 0.04 -0.10 0.00 -0.05 -0.01 0.00 0.03 5 6 0.14 0.00 -0.02 -0.04 0.00 0.10 0.00 0.00 0.00 6 7 -0.03 0.00 -0.08 0.10 0.00 -0.03 -0.03 0.00 0.00 7 1 -0.15 0.00 -0.08 0.57 0.00 -0.02 0.67 0.00 0.00 8 1 -0.27 0.00 0.28 0.05 0.00 -0.35 -0.07 0.00 0.11 9 1 0.35 0.00 0.38 0.15 0.00 0.46 -0.24 0.00 -0.46 10 1 -0.37 0.00 0.55 -0.05 0.00 -0.18 -0.23 0.00 0.44 11 1 0.20 0.00 0.05 0.16 0.00 0.42 -0.05 0.00 -0.08 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1254.7828 1314.1087 1400.2405 Red. masses -- 1.2242 8.6154 1.2019 Frc consts -- 1.1356 8.7657 1.3884 IR Inten -- 13.8931 0.6943 0.6401 Raman Activ -- 5.6080 1.5243 0.8309 Depolar (P) -- 0.0920 0.2627 0.5035 Depolar (U) -- 0.1685 0.4161 0.6698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.05 -0.24 0.00 0.30 -0.03 0.00 0.05 2 6 0.00 0.00 -0.04 -0.11 0.00 -0.23 0.02 0.00 0.04 3 6 0.00 0.00 -0.01 0.25 0.00 0.00 0.08 0.00 0.00 4 6 0.00 0.00 -0.04 -0.11 0.00 0.22 0.01 0.00 -0.04 5 6 0.07 0.00 0.06 -0.23 0.00 -0.30 -0.02 0.00 -0.04 6 7 0.00 0.00 -0.02 0.42 0.00 0.00 -0.05 0.00 0.00 7 1 0.00 0.00 -0.01 -0.46 0.00 0.00 -0.36 0.00 0.00 8 1 -0.33 0.00 0.44 -0.18 0.00 0.24 0.31 0.00 -0.47 9 1 -0.18 0.00 -0.37 0.01 0.00 0.00 -0.16 0.00 -0.30 10 1 0.20 0.00 -0.42 0.01 0.00 0.00 -0.15 0.00 0.27 11 1 0.32 0.00 0.43 -0.12 0.00 -0.17 0.32 0.00 0.47 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1483.1465 1509.9393 1611.1383 Red. masses -- 2.0840 1.8073 5.4169 Frc consts -- 2.7010 2.4277 8.2846 IR Inten -- 34.9442 9.9408 0.8980 Raman Activ -- 3.9612 4.7745 9.0027 Depolar (P) -- 0.3914 0.4452 0.7500 Depolar (U) -- 0.5626 0.6161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.12 0.09 0.00 -0.07 0.16 0.00 -0.08 2 6 -0.01 0.00 -0.15 -0.09 0.00 -0.09 -0.23 0.00 -0.09 3 6 -0.06 0.00 -0.01 0.00 0.00 0.08 0.42 0.00 0.00 4 6 -0.03 0.00 0.16 0.09 0.00 -0.07 -0.22 0.00 0.07 5 6 0.06 0.00 -0.09 -0.08 0.00 -0.09 0.16 0.00 0.10 6 7 -0.13 0.00 -0.01 -0.01 0.00 0.07 -0.19 0.00 0.00 7 1 0.52 0.00 -0.01 0.03 0.00 0.11 -0.58 0.00 0.01 8 1 0.34 0.00 -0.30 -0.21 0.00 0.42 -0.04 0.00 0.26 9 1 0.23 0.00 0.25 0.17 0.00 0.41 -0.09 0.00 0.23 10 1 0.26 0.00 -0.34 -0.13 0.00 0.38 -0.11 0.00 -0.21 11 1 0.29 0.00 0.21 0.30 0.00 0.51 -0.07 0.00 -0.28 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1643.5748 3221.4513 3235.9652 Red. masses -- 5.1015 1.0890 1.0906 Frc consts -- 8.1195 6.6588 6.7283 IR Inten -- 18.3877 3.2426 4.7044 Raman Activ -- 51.2337 50.4987 97.5332 Depolar (P) -- 0.5582 0.7064 0.6907 Depolar (U) -- 0.7164 0.8279 0.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.27 0.01 0.00 0.00 0.03 0.00 0.02 2 6 0.07 0.00 0.28 -0.03 0.00 0.02 -0.04 0.00 0.02 3 6 0.01 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.00 4 6 -0.08 0.00 0.29 0.03 0.00 0.02 -0.04 0.00 -0.02 5 6 -0.06 0.00 -0.27 -0.01 0.00 0.00 0.04 0.00 -0.02 6 7 -0.01 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.18 0.00 0.00 0.81 0.00 0.00 -0.04 8 1 -0.30 0.00 0.26 -0.10 0.00 -0.06 -0.31 0.00 -0.20 9 1 -0.24 0.00 -0.27 0.38 0.00 -0.21 0.50 0.00 -0.27 10 1 0.24 0.00 -0.28 -0.32 0.00 -0.17 0.49 0.00 0.26 11 1 0.32 0.00 0.27 0.09 0.00 -0.06 -0.40 0.00 0.26 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3243.1623 3254.3668 3262.2761 Red. masses -- 1.0958 1.0984 1.1026 Frc consts -- 6.7910 6.8538 6.9134 IR Inten -- 0.2426 4.5405 12.2975 Raman Activ -- 53.4300 21.9243 238.1198 Depolar (P) -- 0.1893 0.3739 0.1120 Depolar (U) -- 0.3183 0.5443 0.2015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.04 0.00 -0.03 -0.05 0.00 -0.03 2 6 0.04 0.00 -0.02 -0.02 0.00 0.01 -0.04 0.00 0.02 3 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.03 4 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.03 0.00 0.02 5 6 0.04 0.00 -0.03 -0.04 0.00 0.03 0.03 0.00 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.49 0.00 0.00 0.13 0.00 0.00 -0.28 8 1 0.33 0.00 0.21 0.43 0.00 0.29 0.55 0.00 0.36 9 1 -0.40 0.00 0.21 0.21 0.00 -0.12 0.41 0.00 -0.22 10 1 0.24 0.00 0.12 0.51 0.00 0.28 -0.33 0.00 -0.18 11 1 -0.47 0.00 0.31 0.46 0.00 -0.31 -0.29 0.00 0.19 12 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 79 and mass 196.96660 Atom 13 has atomic number 79 and mass 196.96660 Atom 14 has atomic number 79 and mass 196.96660 Atom 15 has atomic number 79 and mass 196.96660 Molecular mass: 866.90860 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 8619.98801******************** X 0.99154 0.12974 -0.00324 Y 0.00316 0.00082 0.99999 Z -0.12974 0.99155 -0.00040 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01005 0.00666 0.00401 Rotational constants (GHZ): 0.20937 0.13887 0.08349 Zero-point vibrational energy 243483.5 (Joules/Mol) 58.19396 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.66 37.14 39.21 45.48 48.33 (Kelvin) 101.88 119.13 188.73 191.05 245.32 260.74 308.07 578.31 647.67 949.45 956.27 1044.98 1134.88 1317.05 1422.52 1473.78 1482.15 1520.77 1530.88 1566.54 1576.55 1732.25 1805.35 1890.71 2014.63 2133.91 2172.46 2318.07 2364.73 4634.94 4655.83 4666.18 4682.30 4693.68 Zero-point correction= 0.092738 (Hartree/Particle) Thermal correction to Energy= 0.105993 Thermal correction to Enthalpy= 0.106937 Thermal correction to Gibbs Free Energy= 0.041459 Sum of electronic and zero-point Energies= -790.135738 Sum of electronic and thermal Energies= -790.122483 Sum of electronic and thermal Enthalpies= -790.121538 Sum of electronic and thermal Free Energies= -790.187017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.512 38.939 137.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.156 Rotational 0.889 2.981 36.136 Vibrational 64.734 32.978 55.519 Vibration 1 0.593 1.987 7.719 Vibration 2 0.593 1.985 6.128 Vibration 3 0.593 1.984 6.020 Vibration 4 0.594 1.983 5.726 Vibration 5 0.594 1.983 5.605 Vibration 6 0.598 1.968 4.131 Vibration 7 0.600 1.961 3.823 Vibration 8 0.612 1.922 2.929 Vibration 9 0.613 1.921 2.905 Vibration 10 0.626 1.879 2.430 Vibration 11 0.630 1.865 2.316 Vibration 12 0.644 1.819 2.008 Vibration 13 0.768 1.466 0.956 Vibration 14 0.809 1.361 0.795 Q Log10(Q) Ln(Q) Total Bot 0.851809D-19 -19.069658 -43.909510 Total V=0 0.386153D+24 23.586759 54.310520 Vib (Bot) 0.481994D-35 -35.316958 -81.320301 Vib (Bot) 1 0.178911D+02 1.252638 2.884305 Vib (Bot) 2 0.802333D+01 0.904355 2.082353 Vib (Bot) 3 0.759808D+01 0.880704 2.027896 Vib (Bot) 4 0.654919D+01 0.816187 1.879341 Vib (Bot) 5 0.616264D+01 0.789767 1.818505 Vib (Bot) 6 0.291220D+01 0.464221 1.068908 Vib (Bot) 7 0.248616D+01 0.395529 0.910739 Vib (Bot) 8 0.155374D+01 0.191378 0.440663 Vib (Bot) 9 0.153421D+01 0.185886 0.428017 Vib (Bot) 10 0.118175D+01 0.072525 0.166995 Vib (Bot) 11 0.110782D+01 0.044469 0.102393 Vib (Bot) 12 0.926034D+00 -0.033373 -0.076844 Vib (Bot) 13 0.442800D+00 -0.353792 -0.814637 Vib (Bot) 14 0.380906D+00 -0.419182 -0.965202 Vib (V=0) 0.218504D+08 7.339459 16.899728 Vib (V=0) 1 0.183981D+02 1.264773 2.912249 Vib (V=0) 2 0.853889D+01 0.931402 2.144631 Vib (V=0) 3 0.811452D+01 0.909263 2.093654 Vib (V=0) 4 0.706824D+01 0.849312 1.955612 Vib (V=0) 5 0.668289D+01 0.824964 1.899550 Vib (V=0) 6 0.345481D+01 0.538424 1.239767 Vib (V=0) 7 0.303594D+01 0.482293 1.110521 Vib (V=0) 8 0.213221D+01 0.328829 0.757158 Vib (V=0) 9 0.211363D+01 0.325029 0.748408 Vib (V=0) 10 0.178317D+01 0.251193 0.578394 Vib (V=0) 11 0.171543D+01 0.234372 0.539662 Vib (V=0) 12 0.155240D+01 0.191003 0.439800 Vib (V=0) 13 0.116789D+01 0.067400 0.155195 Vib (V=0) 14 0.112856D+01 0.052525 0.120944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.100326D+10 9.001415 20.726524 Rotational 0.176151D+08 7.245885 16.684268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015502 0.000000171 -0.000040764 2 6 -0.000003103 0.000002960 0.000007431 3 6 -0.000014215 -0.000000051 -0.000012733 4 6 0.000005370 0.000002033 -0.000010696 5 6 0.000073041 0.000001120 -0.000059101 6 7 -0.000146252 -0.000001068 0.000137067 7 1 -0.000008529 0.000000446 0.000000921 8 1 0.000005445 -0.000004480 -0.000008624 9 1 0.000001067 -0.000000134 0.000001761 10 1 -0.000009487 0.000000391 0.000010647 11 1 -0.000006746 -0.000002642 0.000004840 12 79 0.000070590 -0.000001156 -0.000061248 13 79 0.000054459 -0.000012715 0.000053778 14 79 -0.000035180 0.000031461 -0.000035798 15 79 -0.000001961 -0.000016334 0.000012518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146252 RMS 0.000039628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054850 RMS 0.000016642 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00001 0.00091 0.00250 0.00606 0.01141 Eigenvalues --- 0.01441 0.01559 0.01710 0.01873 0.02098 Eigenvalues --- 0.02152 0.02545 0.02692 0.02707 0.03088 Eigenvalues --- 0.04122 0.05435 0.07659 0.08114 0.08845 Eigenvalues --- 0.11037 0.11265 0.12397 0.12989 0.13368 Eigenvalues --- 0.14430 0.20222 0.21182 0.29740 0.36710 Eigenvalues --- 0.36967 0.37026 0.37065 0.37208 0.40928 Eigenvalues --- 0.41549 0.48122 0.49322 0.518961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086741 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64883 0.00001 0.00000 0.00008 0.00008 2.64891 R2 2.57616 -0.00004 0.00000 -0.00021 -0.00021 2.57595 R3 2.04793 0.00000 0.00000 -0.00001 -0.00001 2.04792 R4 2.65995 0.00000 0.00000 -0.00004 -0.00004 2.65991 R5 2.05046 0.00000 0.00000 -0.00001 -0.00001 2.05045 R6 2.65888 0.00001 0.00000 0.00006 0.00006 2.65893 R7 2.05271 0.00000 0.00000 0.00001 0.00001 2.05272 R8 2.64918 -0.00001 0.00000 -0.00004 -0.00004 2.64914 R9 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R10 2.58046 0.00002 0.00000 0.00010 0.00010 2.58056 R11 2.04929 -0.00001 0.00000 -0.00003 -0.00003 2.04925 R12 4.01196 0.00002 0.00000 0.00051 0.00051 4.01246 R13 8.97722 -0.00001 0.00000 0.00035 0.00035 8.97757 R14 8.30550 0.00004 0.00000 0.00364 0.00364 8.30914 R15 10.62402 0.00000 0.00000 0.00072 0.00072 10.62474 R16 4.96651 -0.00002 0.00000 -0.00007 -0.00007 4.96645 R17 5.44283 -0.00005 0.00000 -0.00019 -0.00018 5.44265 R18 5.20048 -0.00005 0.00000 -0.00157 -0.00157 5.19892 R19 4.91546 -0.00001 0.00000 -0.00001 -0.00001 4.91545 A1 2.12469 -0.00002 0.00000 -0.00014 -0.00014 2.12455 A2 2.12300 0.00001 0.00000 0.00012 0.00012 2.12312 A3 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 A4 2.07865 0.00000 0.00000 -0.00004 -0.00004 2.07862 A5 2.08604 0.00001 0.00000 0.00011 0.00011 2.08615 A6 2.11849 -0.00001 0.00000 -0.00007 -0.00007 2.11842 A7 2.07546 0.00001 0.00000 0.00011 0.00011 2.07558 A8 2.10383 -0.00001 0.00000 -0.00006 -0.00006 2.10377 A9 2.10389 -0.00001 0.00000 -0.00005 -0.00005 2.10383 A10 2.08110 -0.00001 0.00000 -0.00004 -0.00004 2.08106 A11 2.11948 -0.00001 0.00000 -0.00010 -0.00010 2.11938 A12 2.08260 0.00001 0.00000 0.00014 0.00014 2.08274 A13 2.12129 -0.00002 0.00000 -0.00017 -0.00017 2.12112 A14 2.12726 0.00001 0.00000 0.00011 0.00011 2.12737 A15 2.03464 0.00001 0.00000 0.00006 0.00006 2.03469 A16 2.08517 0.00004 0.00000 0.00027 0.00027 2.08544 A17 2.13747 0.00002 0.00000 0.00073 0.00073 2.13821 A18 2.11893 0.00000 0.00000 0.00007 0.00007 2.11900 A19 2.72540 0.00000 0.00000 -0.00022 -0.00022 2.72518 A20 3.09216 0.00000 0.00000 0.00018 0.00018 3.09233 A21 2.06054 -0.00005 0.00000 -0.00101 -0.00101 2.05954 A22 2.07909 -0.00004 0.00000 -0.00034 -0.00034 2.07875 A23 1.47262 -0.00003 0.00000 -0.00005 -0.00005 1.47256 A24 1.00701 -0.00003 0.00000 -0.00011 -0.00010 1.00690 A25 1.05354 -0.00002 0.00000 -0.00090 -0.00090 1.05264 A26 1.07208 -0.00001 0.00000 -0.00024 -0.00024 1.07185 A27 2.23598 -0.00002 0.00000 -0.00124 -0.00124 2.23473 A28 3.07723 0.00001 0.00000 0.00110 0.00110 3.07833 A29 3.13934 0.00004 0.00000 0.00241 0.00241 3.14175 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14158 D4 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D6 3.14100 0.00000 0.00000 0.00054 0.00054 3.14154 D7 3.14084 -0.00001 0.00000 0.00058 0.00058 3.14142 D8 3.14151 0.00002 0.00000 0.00167 0.00167 -3.14000 D9 -0.02906 0.00000 0.00000 0.00782 0.00782 -0.02124 D10 3.14145 0.00000 0.00000 0.00013 0.00012 3.14158 D11 -0.00061 0.00000 0.00000 0.00056 0.00056 -0.00005 D12 -0.00077 -0.00001 0.00000 0.00060 0.00060 -0.00017 D13 -0.00009 0.00002 0.00000 0.00169 0.00169 0.00160 D14 3.11252 0.00000 0.00000 0.00784 0.00784 3.12036 D15 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D16 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D17 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D18 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D19 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D20 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D21 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D22 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D23 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D24 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D25 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D26 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D27 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00004 D28 -3.14101 0.00000 0.00000 -0.00051 -0.00051 -3.14153 D29 -3.14085 0.00001 0.00000 -0.00056 -0.00056 -3.14141 D30 -3.14148 -0.00001 0.00000 -0.00073 -0.00073 3.14097 D31 3.14003 0.00000 0.00000 0.00036 0.00036 3.14039 D32 -3.14143 0.00000 0.00000 -0.00010 -0.00010 -3.14153 D33 0.00062 0.00000 0.00000 -0.00052 -0.00052 0.00010 D34 0.00078 0.00001 0.00000 -0.00056 -0.00056 0.00021 D35 0.00015 -0.00001 0.00000 -0.00074 -0.00074 -0.00059 D36 -0.00153 0.00000 0.00000 0.00036 0.00035 -0.00117 Item Value Threshold Converged? 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