Entering Gaussian System, Link 0=g03 Input=pyridine4Hp2.gjf Output=pyridine4Hp2.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-3900.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 3901. 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: AM64L-G03RevD.01 13-Oct-2005 1-Jun-2008 ****************************************** %chk=pyridine4Hp2.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. -------------------------------------------------- #P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular -------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 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; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=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; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jun 1 18:23:02 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hp2 ------------ Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 N 0 x6 y6 z6 H 0 x7 y7 z7 H 0 x8 y8 z8 H 0 x9 y9 z9 H 0 x10 y10 z10 H 0 x11 y11 z11 H 0 x12 y12 z12 H 0 x13 y13 z13 H 0 x14 y14 z14 H 0 x15 y15 z15 Variables: x1 0.51087 y1 -0.01644 z1 -0.43737 x2 0.16927 y2 -0.01948 z2 0.92895 x3 1.2039 y3 0.00104 z3 1.88366 x4 2.53858 y4 0.02375 z4 1.43583 x5 2.78566 y5 0.02496 z5 0.04923 x6 1.79487 y6 0.00529 z6 -0.8794 x7 0.97669 y7 -0.00068 z7 2.94669 x8 -0.25719 y8 -0.03175 z8 -1.20658 x9 -0.87446 y9 -0.03736 z9 1.22935 x10 3.36802 y10 0.04007 z10 2.13701 x11 3.80122 y11 0.04204 z11 -0.33839 x12 0.97514 y12 0.03477 z12 -3.51879 x13 0.48084 y13 0.03776 z13 -4.07669 x14 3.60464 y14 -0.03736 z14 -2.96225 x15 4.27891 y15 -0.0432 z15 -3.28024 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Jun 1 18:23:03 2008, MaxMem= 62914560 cpu: 0.3 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4084 estimate D2E/DX2 ! ! R2 R(1,6) 1.3581 estimate D2E/DX2 ! ! R3 R(1,8) 1.0871 estimate D2E/DX2 ! ! R4 R(1,12) 3.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.408 estimate D2E/DX2 ! ! R6 R(2,9) 1.0862 estimate D2E/DX2 ! ! R7 R(3,4) 1.408 estimate D2E/DX2 ! ! R8 R(3,7) 1.087 estimate D2E/DX2 ! ! R9 R(4,5) 1.4084 estimate D2E/DX2 ! ! R10 R(4,10) 1.0862 estimate D2E/DX2 ! ! R11 R(5,6) 1.3581 estimate D2E/DX2 ! ! R12 R(5,11) 1.0872 estimate D2E/DX2 ! ! R13 R(5,14) 3.1215 estimate D2E/DX2 ! ! R14 R(6,12) 2.7639 estimate D2E/DX2 ! ! R15 R(6,14) 2.7596 estimate D2E/DX2 ! ! R16 R(12,13) 0.7454 estimate D2E/DX2 ! ! R17 R(14,15) 0.7455 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.0306 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.001 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.9683 estimate D2E/DX2 ! ! A4 A(8,1,12) 53.5514 estimate D2E/DX2 ! ! A5 A(1,2,3) 118.6571 estimate D2E/DX2 ! ! A6 A(1,2,9) 120.0905 estimate D2E/DX2 ! ! A7 A(3,2,9) 121.2523 estimate D2E/DX2 ! ! A8 A(2,3,4) 118.7603 estimate D2E/DX2 ! ! A9 A(2,3,7) 120.6291 estimate D2E/DX2 ! ! A10 A(4,3,7) 120.6106 estimate D2E/DX2 ! ! A11 A(3,4,5) 118.6487 estimate D2E/DX2 ! ! A12 A(3,4,10) 121.249 estimate D2E/DX2 ! ! A13 A(5,4,10) 120.1022 estimate D2E/DX2 ! ! A14 A(4,5,6) 123.0365 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.991 estimate D2E/DX2 ! ! A16 A(6,5,11) 115.9725 estimate D2E/DX2 ! ! A17 A(11,5,14) 53.9311 estimate D2E/DX2 ! ! A18 A(1,6,5) 117.8666 estimate D2E/DX2 ! ! A19 A(1,6,14) 149.9308 estimate D2E/DX2 ! ! A20 A(5,6,12) 150.3641 estimate D2E/DX2 ! ! A21 A(12,6,14) 58.2579 estimate D2E/DX2 ! ! A22 A(1,12,13) 129.8891 estimate D2E/DX2 ! ! A23 A(6,12,13) 155.7104 estimate D2E/DX2 ! ! A24 A(5,14,15) 130.4628 estimate D2E/DX2 ! ! A25 A(6,14,15) 156.2332 estimate D2E/DX2 ! ! A26 L(2,1,12,8,-2) 178.8627 estimate D2E/DX2 ! ! A27 L(4,5,14,11,-2) 178.4118 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0062 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9949 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9966 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0022 estimate D2E/DX2 ! ! D5 D(3,2,12,13) -178.822 estimate D2E/DX2 ! ! D6 D(9,2,12,13) 0.464 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0054 estimate D2E/DX2 ! ! D8 D(2,1,6,14) 177.0951 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 179.9973 estimate D2E/DX2 ! ! D10 D(8,1,6,14) -2.9021 estimate D2E/DX2 ! ! D11 D(8,1,12,13) 1.2122 estimate D2E/DX2 ! ! D12 D(1,2,3,4) -0.0015 estimate D2E/DX2 ! ! D13 D(1,2,3,7) -179.9977 estimate D2E/DX2 ! ! D14 D(9,2,3,4) 179.9997 estimate D2E/DX2 ! ! D15 D(9,2,3,7) 0.0035 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -0.0035 estimate D2E/DX2 ! ! D17 D(2,3,4,10) 179.9991 estimate D2E/DX2 ! ! D18 D(7,3,4,5) 179.9926 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -0.0047 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 0.0045 estimate D2E/DX2 ! ! D21 D(3,4,5,11) -179.9944 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.9981 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.003 estimate D2E/DX2 ! ! D24 D(3,4,14,15) -178.4696 estimate D2E/DX2 ! ! D25 D(10,4,14,15) 0.5278 estimate D2E/DX2 ! ! D26 D(4,5,6,1) -0.0001 estimate D2E/DX2 ! ! D27 D(4,5,6,12) 177.9031 estimate D2E/DX2 ! ! D28 D(11,5,6,1) 179.9989 estimate D2E/DX2 ! ! D29 D(11,5,6,12) -2.0979 estimate D2E/DX2 ! ! D30 D(11,5,14,15) 1.5614 estimate D2E/DX2 ! ! D31 D(5,6,12,13) -178.0411 estimate D2E/DX2 ! ! D32 D(14,6,12,13) 177.7863 estimate D2E/DX2 ! ! D33 D(1,6,14,15) -177.5369 estimate D2E/DX2 ! ! D34 D(12,6,14,15) 177.8349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:23:04 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510865 -0.016439 -0.437370 2 6 0 0.169274 -0.019482 0.928954 3 6 0 1.203901 0.001036 1.883655 4 6 0 2.538580 0.023746 1.435825 5 6 0 2.785660 0.024956 0.049226 6 7 0 1.794865 0.005291 -0.879399 7 1 0 0.976685 -0.000684 2.946691 8 1 0 -0.257190 -0.031750 -1.206584 9 1 0 -0.874459 -0.037358 1.229346 10 1 0 3.368017 0.040066 2.137012 11 1 0 3.801220 0.042038 -0.338392 12 1 0 0.975139 0.034765 -3.518790 13 1 0 0.480843 0.037761 -4.076690 14 1 0 3.604639 -0.037364 -2.962254 15 1 0 4.278914 -0.043199 -3.280241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408380 0.000000 3 C 2.422346 1.407952 0.000000 4 C 2.760816 2.423303 1.407990 0.000000 5 C 2.326624 2.760683 2.422326 1.408441 0.000000 6 N 1.358130 2.431728 2.825548 2.431813 1.358089 7 H 3.416007 2.173368 1.087049 2.173207 3.415897 8 H 1.087121 2.177738 3.418397 3.847302 3.292296 9 H 2.167372 1.086247 2.179260 3.419825 3.846172 10 H 3.846291 3.419782 2.179246 1.086230 2.167537 11 H 3.292363 3.847204 3.418368 2.177714 1.087153 12 H 3.116620 4.520485 5.407391 5.195448 4.001102 13 H 3.639847 5.015658 6.004155 5.884072 4.726048 14 H 3.993359 5.190718 5.408128 4.525850 3.121478 15 H 4.720257 5.882774 6.010281 5.027377 3.649631 6 7 8 9 10 6 N 0.000000 7 H 3.912597 0.000000 8 H 2.078305 4.332794 0.000000 9 H 3.402046 2.525342 2.512928 0.000000 10 H 3.402169 2.525017 4.932233 4.339177 0.000000 11 H 2.078341 4.332620 4.150891 4.932148 2.513025 12 H 2.763911 6.465578 2.620946 5.096176 6.141172 13 H 3.456932 7.040967 2.964293 5.476906 6.851706 14 H 2.759599 6.467080 4.242185 6.134479 5.105340 15 H 3.454981 7.048490 4.987627 6.847895 5.493933 11 12 13 14 15 11 H 0.000000 12 H 4.254611 0.000000 13 H 4.999979 0.745379 0.000000 14 H 2.632413 2.688718 3.317486 0.000000 15 H 2.981599 3.313293 3.881524 0.745518 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2037114 3.3452217 2.0365018 Leave Link 202 at Sun Jun 1 18:23:06 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.9709401903 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:23:08 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:23:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:23:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.963884553635 Leave Link 401 at Sun Jun 1 18:23:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.543855823641 DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.543855823641 IErMin= 1 ErrMin= 2.73D-02 ErrMax= 2.73D-02 EMaxC= 1.00D-01 BMatC= 4.68D-02 BMatP= 4.68D-02 IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.090 Goal= None Shift= 0.000 GapD= -0.090 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.45D-02 MaxDP=2.44D-01 OVMax= 1.00D+00 Cycle 2 Pass 0 IDiag 1: E= -249.566409411639 Delta-E= -0.022553587998 Rises=F Damp=T DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 4.68D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: -0.514D-01 0.105D+01 Coeff-En: 0.341D+00 0.659D+00 Coeff: 0.162D-03 0.100D+01 Gap= -0.016 Goal= None Shift= 0.000 RMSDP=1.50D-02 MaxDP=3.49D-01 DE=-2.26D-02 OVMax= 8.60D-01 Cycle 3 Pass 0 IDiag 1: E= -249.251577155429 Delta-E= 0.314832256210 Rises=F Damp=F DIIS: error= 9.91D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 9.91D-02 EMaxC= 1.00D-01 BMatC= 2.85D-01 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.401D+00 0.460D+00 0.139D+00 Coeff: 0.401D+00 0.460D+00 0.139D+00 Gap= -0.008 Goal= None Shift= 0.000 RMSDP=1.30D-02 MaxDP=3.41D-01 DE= 3.15D-01 OVMax= 6.99D-01 Cycle 4 Pass 0 IDiag 1: E= -248.875595603565 Delta-E= 0.375981551865 Rises=F Damp=F DIIS: error= 6.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 6.16D-02 EMaxC= 1.00D-01 BMatC= 1.36D-01 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 10 forward-backward iterations Coeff-En: 0.566D+00 0.195D+00 0.164D+00 0.747D-01 Coeff: 0.566D+00 0.195D+00 0.164D+00 0.747D-01 Gap= -0.021 Goal= None Shift= 0.000 RMSDP=7.72D-03 MaxDP=9.73D-02 DE= 3.76D-01 OVMax= 7.80D-01 Cycle 5 Pass 0 IDiag 1: E= -248.776615127647 Delta-E= 0.098980475918 Rises=F Damp=F DIIS: error= 6.00D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 6.00D-02 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.654D+00 0.475D-01 0.174D+00 0.827D-01 0.418D-01 Coeff: 0.654D+00 0.475D-01 0.174D+00 0.827D-01 0.418D-01 Gap= 0.010 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=3.07D-02 DE= 9.90D-02 OVMax= 1.07D-01 Cycle 6 Pass 0 IDiag 1: E= -248.920947835998 Delta-E= -0.144332708351 Rises=F Damp=F DIIS: error= 8.64D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 8.64D-02 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.665D+00 0.196D-01 0.170D+00 0.765D-01 0.273D-02 0.667D-01 Coeff: 0.665D+00 0.196D-01 0.170D+00 0.765D-01 0.273D-02 0.667D-01 Gap= -0.002 Goal= None Shift= 0.000 RMSDP=8.71D-03 MaxDP=1.57D-01 DE=-1.44D-01 OVMax= 7.37D-01 Cycle 7 Pass 0 IDiag 1: E= -249.497612886945 Delta-E= -0.576665050947 Rises=F Damp=F DIIS: error= 3.94D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -249.566409411639 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 3.94D-02 EMaxC= 1.00D-01 BMatC= 7.91D-02 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.575D+00 0.155D-02 0.683D-04 0.229D-02 0.216D-03 0.192D-02 Coeff-En: 0.419D+00 Coeff: 0.575D+00 0.155D-02 0.683D-04 0.229D-02 0.216D-03 0.192D-02 Coeff: 0.419D+00 Gap= -0.010 Goal= None Shift= 0.000 RMSDP=1.17D-02 MaxDP=2.02D-01 DE=-5.77D-01 OVMax= 8.76D-01 Cycle 8 Pass 0 IDiag 1: E= -249.571047920187 Delta-E= -0.073435033242 Rises=F Damp=F DIIS: error= 3.59D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.571047920187 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 3.59D-02 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.380D+00 0.620D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.380D+00 0.620D+00 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=9.84D-03 MaxDP=2.09D-01 DE=-7.34D-02 OVMax= 6.63D-01 Cycle 9 Pass 0 IDiag 1: E= -249.549702853066 Delta-E= 0.021345067121 Rises=F Damp=F DIIS: error= 5.78D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.571047920187 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 5.78D-02 EMaxC= 1.00D-01 BMatC= 7.46D-02 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 18 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.183D+00 0.552D+00 0.265D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.183D+00 0.552D+00 0.265D+00 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=4.98D-03 MaxDP=1.26D-01 DE= 2.13D-02 OVMax= 3.32D-01 Cycle 10 Pass 0 IDiag 1: E= -249.591139447720 Delta-E= -0.041436594654 Rises=F Damp=F DIIS: error= 2.70D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.591139447720 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 2.70D-02 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 1.01D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.406D+00 0.267D+00 0.327D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.406D+00 0.267D+00 0.327D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.79D-03 MaxDP=3.56D-02 DE=-4.14D-02 OVMax= 2.89D-01 Cycle 11 Pass 0 IDiag 1: E= -249.633072681181 Delta-E= -0.041933233462 Rises=F Damp=F DIIS: error= 5.68D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.633072681181 IErMin=11 ErrMin= 5.68D-03 ErrMax= 5.68D-03 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.68D-02 Coeff-Com: -0.132D+00 0.233D+00-0.208D-02-0.368D-02-0.593D-01 0.413D-01 Coeff-Com: -0.103D+00 0.182D+00 0.747D-01 0.203D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.117D+00 0.883D+00 Coeff: -0.125D+00 0.220D+00-0.196D-02-0.347D-02-0.560D-01 0.390D-01 Coeff: -0.968D-01 0.172D+00 0.705D-01 0.198D+00 0.584D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.34D-02 DE=-4.19D-02 OVMax= 7.60D-02 Cycle 12 Pass 0 IDiag 1: E= -249.630615485938 Delta-E= 0.002457195244 Rises=F Damp=F DIIS: error= 1.42D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -249.633072681181 IErMin=11 ErrMin= 5.68D-03 ErrMax= 1.42D-02 EMaxC= 1.00D-01 BMatC= 5.56D-03 BMatP= 2.16D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Rare condition: small coef for last iteration: 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.847D-01 0.721D+00 0.194D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.847D-01 0.721D+00 0.194D+00 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=3.29D-03 MaxDP=8.84D-02 DE= 2.46D-03 OVMax= 1.71D-01 Cycle 13 Pass 0 IDiag 1: E= -249.609693766507 Delta-E= 0.020921719430 Rises=F Damp=F DIIS: error= 2.72D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -249.633072681181 IErMin=11 ErrMin= 5.68D-03 ErrMax= 2.72D-02 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.16D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.308D+00 0.475D+00 Coeff-En: 0.218D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.308D+00 0.475D+00 Coeff: 0.218D+00 Gap= 0.027 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=4.74D-02 DE= 2.09D-02 OVMax= 8.16D-02 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 14 Pass 1 IDiag 1: E= -249.633534556691 Delta-E= -0.023840790183 Rises=F Damp=F DIIS: error= 7.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.633534556691 IErMin= 1 ErrMin= 7.46D-03 ErrMax= 7.46D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=4.74D-02 DE=-2.38D-02 OVMax= 1.90D-01 Cycle 15 Pass 1 IDiag 1: E= -249.580509097146 Delta-E= 0.053025459544 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.633534556691 IErMin= 1 ErrMin= 7.46D-03 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 5.06D-02 BMatP= 1.94D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.894D+00 0.106D+00 Coeff: 0.894D+00 0.106D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.64D-03 MaxDP=7.16D-02 DE= 5.30D-02 OVMax= 1.41D-01 Cycle 16 Pass 1 IDiag 1: E= -249.631371806271 Delta-E= -0.050862709125 Rises=F Damp=F DIIS: error= 9.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -249.633534556691 IErMin= 1 ErrMin= 7.46D-03 ErrMax= 9.76D-03 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.19D-02 WtEn= 9.08D-01 Coeff-Com: 0.601D+00 0.221D-01 0.377D+00 Coeff-En: 0.588D+00 0.000D+00 0.412D+00 Coeff: 0.589D+00 0.203D-02 0.409D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=1.40D-02 DE=-5.09D-02 OVMax= 6.41D-02 Cycle 17 Pass 1 IDiag 1: E= -249.635977880808 Delta-E= -0.004606074536 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.635977880808 IErMin= 4 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 4.82D-04 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: 0.380D+00-0.316D-01 0.302D+00 0.349D+00 Coeff-En: 0.215D+00 0.000D+00 0.000D+00 0.785D+00 Coeff: 0.374D+00-0.305D-01 0.292D+00 0.365D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=6.89D-03 DE=-4.61D-03 OVMax= 3.13D-02 Cycle 18 Pass 1 IDiag 1: E= -249.636568300650 Delta-E= -0.000590419843 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.636568300650 IErMin= 5 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 4.82D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.104D+00-0.153D-01 0.433D-01 0.206D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.514D-02 0.995D+00 Coeff: 0.103D+00-0.152D-01 0.431D-01 0.205D+00 0.664D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=1.75D-03 DE=-5.90D-04 OVMax= 1.18D-02 Cycle 19 Pass 1 IDiag 1: E= -249.636599035433 Delta-E= -0.000030734783 Rises=F Damp=F DIIS: error= 4.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.636599035433 IErMin= 6 ErrMin= 4.82D-04 ErrMax= 4.82D-04 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 Coeff-Com: 0.475D-01-0.120D-01 0.221D-01 0.820D-01 0.443D+00 0.417D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: 0.473D-01-0.120D-01 0.220D-01 0.816D-01 0.442D+00 0.419D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=5.87D-04 DE=-3.07D-05 OVMax= 2.22D-03 Cycle 20 Pass 1 IDiag 1: E= -249.636609012320 Delta-E= -0.000009976887 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.636609012320 IErMin= 7 ErrMin= 2.59D-04 ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 8.32D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.593D-02-0.610D-02 0.791D-02-0.288D-01 0.147D+00 0.297D+00 Coeff-Com: 0.577D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.592D-02-0.609D-02 0.789D-02-0.288D-01 0.147D+00 0.297D+00 Coeff: 0.578D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.46D-04 DE=-9.98D-06 OVMax= 1.04D-03 Cycle 21 Pass 1 IDiag 1: E= -249.636611662146 Delta-E= -0.000002649826 Rises=F Damp=F DIIS: error= 9.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.636611662146 IErMin= 8 ErrMin= 9.61D-05 ErrMax= 9.61D-05 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 2.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02-0.865D-03 0.285D-03-0.504D-01-0.251D-01 0.613D-01 Coeff-Com: 0.376D+00 0.643D+00 Coeff: -0.483D-02-0.865D-03 0.285D-03-0.504D-01-0.251D-01 0.613D-01 Coeff: 0.376D+00 0.643D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=1.32D-04 DE=-2.65D-06 OVMax= 3.77D-04 Cycle 22 Pass 1 IDiag 1: E= -249.636612113033 Delta-E= -0.000000450887 Rises=F Damp=F DIIS: error= 4.73D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.636612113033 IErMin= 9 ErrMin= 4.73D-05 ErrMax= 4.73D-05 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.498D-03-0.109D-02-0.198D-01-0.383D-01-0.239D-01 Coeff-Com: 0.566D-01 0.311D+00 0.716D+00 Coeff: -0.130D-02 0.498D-03-0.109D-02-0.198D-01-0.383D-01-0.239D-01 Coeff: 0.566D-01 0.311D+00 0.716D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=6.33D-05 DE=-4.51D-07 OVMax= 2.31D-04 Cycle 23 Pass 1 IDiag 1: E= -249.636612177315 Delta-E= -0.000000064282 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.636612177315 IErMin=10 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.111D-03-0.191D-04-0.518D-02-0.232D-01-0.205D-01 Coeff-Com: -0.203D-01 0.412D-01 0.261D+00 0.768D+00 Coeff: -0.115D-02 0.111D-03-0.191D-04-0.518D-02-0.232D-01-0.205D-01 Coeff: -0.203D-01 0.412D-01 0.261D+00 0.768D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.38D-05 DE=-6.43D-08 OVMax= 5.95D-05 Cycle 24 Pass 1 IDiag 1: E= -249.636612189200 Delta-E= -0.000000011884 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.636612189200 IErMin=11 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-03 0.109D-04 0.913D-05-0.110D-02-0.808D-02-0.688D-02 Coeff-Com: -0.140D-01-0.945D-02 0.679D-01 0.420D+00 0.552D+00 Coeff: -0.418D-03 0.109D-04 0.913D-05-0.110D-02-0.808D-02-0.688D-02 Coeff: -0.140D-01-0.945D-02 0.679D-01 0.420D+00 0.552D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.17D-06 DE=-1.19D-08 OVMax= 1.10D-05 Cycle 25 Pass 1 IDiag 1: E= -249.636612189452 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.636612189452 IErMin=12 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04 0.119D-05-0.521D-04 0.217D-03-0.238D-03 0.605D-03 Coeff-Com: -0.322D-02-0.124D-01-0.452D-02 0.122D+00 0.179D+00 0.719D+00 Coeff: 0.206D-04 0.119D-05-0.521D-04 0.217D-03-0.238D-03 0.605D-03 Coeff: -0.322D-02-0.124D-01-0.452D-02 0.122D+00 0.179D+00 0.719D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.66D-06 DE=-2.53D-10 OVMax= 1.21D-05 Cycle 26 Pass 1 IDiag 1: E= -249.636612189593 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.636612189593 IErMin=13 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 9.96D-13 BMatP= 5.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.125D-06-0.107D-04 0.655D-04 0.115D-03 0.410D-03 Coeff-Com: 0.866D-05-0.272D-02-0.282D-02 0.133D-01 0.808D-02 0.817D-01 Coeff-Com: 0.902D+00 Coeff: 0.103D-04-0.125D-06-0.107D-04 0.655D-04 0.115D-03 0.410D-03 Coeff: 0.866D-05-0.272D-02-0.282D-02 0.133D-01 0.808D-02 0.817D-01 Coeff: 0.902D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=3.13D-07 DE=-1.41D-10 OVMax= 2.05D-06 Cycle 27 Pass 1 IDiag 1: E= -249.636612189597 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -249.636612189597 IErMin=14 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 9.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-08-0.353D-07 0.589D-07 0.344D-05 0.736D-06 0.460D-04 Coeff-Com: 0.153D-03-0.263D-03-0.150D-03-0.152D-02-0.628D-02-0.108D-01 Coeff-Com: 0.180D+00 0.839D+00 Coeff: 0.922D-08-0.353D-07 0.589D-07 0.344D-05 0.736D-06 0.460D-04 Coeff: 0.153D-03-0.263D-03-0.150D-03-0.152D-02-0.628D-02-0.108D-01 Coeff: 0.180D+00 0.839D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=4.90D-08 DE=-4.09D-12 OVMax= 2.45D-07 SCF Done: E(RB+HF-LYP) = -249.636612190 A.U. after 27 cycles Convg = 0.4611D-08 -V/T = 2.0048 S**2 = 0.0000 KE= 2.484503983791D+02 PE=-1.013301262812D+03 EE= 2.882433120532D+02 Leave Link 502 at Sun Jun 1 18:23:39 2008, MaxMem= 62914560 cpu: 50.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.85512 -10.72667 -10.72661 -10.68066 -10.68065 Alpha occ. eigenvalues -- -10.65077 -1.43886 -1.26487 -1.23827 -1.09286 Alpha occ. eigenvalues -- -1.08296 -0.97232 -0.94590 -0.90356 -0.88561 Alpha occ. eigenvalues -- -0.85873 -0.83682 -0.80849 -0.73572 -0.73506 Alpha occ. eigenvalues -- -0.71493 -0.71190 Alpha virt. eigenvalues -- -0.67533 -0.47785 -0.46220 -0.31392 -0.24565 Alpha virt. eigenvalues -- -0.23216 -0.22107 -0.20327 -0.20260 -0.18163 Alpha virt. eigenvalues -- -0.14980 -0.13548 -0.13263 -0.10863 -0.10497 Alpha virt. eigenvalues -- -0.08620 -0.05026 -0.03724 -0.03028 -0.02245 Alpha virt. eigenvalues -- -0.01833 0.00658 0.01577 0.01665 0.03543 Alpha virt. eigenvalues -- 0.07043 0.07080 0.11811 0.16384 0.23015 Alpha virt. eigenvalues -- 0.24018 0.24408 0.26267 0.28573 0.30033 Alpha virt. eigenvalues -- 0.43901 0.46732 0.50385 0.66947 0.69050 Alpha virt. eigenvalues -- 0.69767 0.70901 0.76832 0.81865 0.83944 Alpha virt. eigenvalues -- 0.93209 0.99358 1.06555 1.07496 1.26120 Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.80849 -0.73572 -0.73506 -0.71493 -0.71190 1 1 C 1S -0.01450 0.00073 -0.01795 -0.00767 0.00469 2 2S 0.02905 -0.00296 0.04609 0.02143 -0.00791 3 3S 0.05929 -0.00317 0.06691 0.00459 -0.05147 4 4PX -0.21533 -0.00343 0.06275 0.04648 0.01170 5 4PY -0.00542 -0.07046 0.12434 0.26263 0.00525 6 4PZ -0.08673 0.00567 -0.16997 -0.05090 0.02204 7 5PX -0.01124 0.00186 -0.01375 0.00836 0.03823 8 5PY -0.00102 -0.01663 0.03515 0.07747 0.00288 9 5PZ -0.00166 0.00010 0.05281 0.00879 -0.05749 10 2 C 1S 0.00643 -0.00015 0.00927 0.00551 -0.00210 11 2S -0.01528 0.00051 -0.02039 -0.01834 0.00194 12 3S -0.04354 0.00301 -0.08040 -0.01184 0.04253 13 4PX 0.34589 -0.00021 -0.04750 -0.02747 -0.00104 14 4PY 0.00202 0.32482 0.11265 0.21876 0.00628 15 4PZ 0.10922 -0.00616 0.17684 0.07008 -0.01240 16 5PX 0.03843 -0.00004 0.00034 0.01225 -0.01151 17 5PY 0.00002 0.09384 0.03079 0.06094 0.00108 18 5PZ 0.01652 -0.00293 0.03871 0.00720 -0.04886 19 3 C 1S -0.00001 -0.00006 0.00175 0.00209 0.00008 20 2S 0.00003 0.00003 -0.00075 -0.00475 -0.00020 21 3S 0.00004 0.00100 -0.03193 -0.03050 -0.00087 22 4PX -0.33263 -0.00799 0.02348 0.00406 0.01171 23 4PY -0.01078 0.44341 0.01398 -0.00054 0.00133 24 4PZ -0.07089 0.00260 -0.11079 -0.02008 0.00263 25 5PX -0.01125 -0.00118 0.00072 -0.00077 -0.03447 26 5PY -0.00117 0.11150 0.00350 -0.00019 -0.00019 27 5PZ -0.00236 0.00006 -0.00378 0.00799 -0.00702 28 4 C 1S -0.00639 -0.00041 0.00927 0.00541 0.00224 29 2S 0.01519 0.00069 -0.02038 -0.01824 -0.00269 30 3S 0.04338 0.00195 -0.08068 -0.00969 -0.04110 31 4PX 0.36042 -0.00111 -0.02907 -0.00326 -0.00576 32 4PY 0.00216 0.33078 -0.09288 -0.21973 -0.00473 33 4PZ 0.04173 -0.00454 0.18061 0.07395 0.01287 34 5PX 0.04181 -0.00028 -0.01631 -0.01244 -0.03108 35 5PY 0.00005 0.09548 -0.02509 -0.06104 -0.00223 36 5PZ 0.00067 0.00076 0.03535 -0.00062 0.03907 37 5 C 1S 0.01445 0.00036 -0.01798 -0.00745 -0.00477 38 2S -0.02891 0.00016 0.04626 0.02102 0.00831 39 3S -0.05914 -0.00095 0.06720 0.00231 0.04954 40 4PX -0.23207 -0.00160 0.01217 -0.02208 0.01779 41 4PY -0.00553 -0.06314 -0.12826 -0.26200 -0.00770 42 4PZ -0.00886 0.00433 -0.18134 -0.06542 -0.01666 43 5PX -0.01096 0.00225 -0.00898 -0.01160 0.01069 44 5PY -0.00101 -0.01457 -0.03630 -0.07755 -0.00098 45 5PZ -0.00302 -0.00273 0.05398 0.00075 0.06696 46 6 N 1S 0.00004 -0.00159 0.05307 0.03529 0.00067 47 2S -0.00010 0.00367 -0.12233 -0.08479 -0.00161 48 3S -0.00013 0.00562 -0.18758 -0.12944 -0.00261 49 4PX 0.21999 0.01396 -0.08376 -0.04860 0.00004 50 4PY 0.00523 -0.38791 -0.01282 0.00039 -0.00534 51 4PZ 0.04726 -0.01002 0.39356 0.22665 0.00426 52 5PX 0.02926 0.00209 -0.02750 -0.01455 0.01552 53 5PY 0.00169 -0.16086 -0.00520 0.00019 -0.00194 54 5PZ 0.00631 -0.00388 0.12868 0.06568 0.00453 55 7 H 1S 0.00013 0.00217 -0.07013 -0.01826 -0.00010 56 2S 0.00006 0.00185 -0.06001 -0.01550 -0.00005 57 8 H 1S 0.13273 -0.00149 0.07297 0.02688 -0.00989 58 2S 0.09037 -0.00022 0.06935 0.04796 0.00379 59 9 H 1S -0.16072 -0.00379 0.04438 0.01841 0.00135 60 2S -0.09382 -0.00208 0.04047 0.02842 -0.00009 61 10 H 1S 0.16068 0.00107 0.04454 0.01840 -0.00077 62 2S 0.09379 -0.00040 0.04056 0.02828 0.00138 63 11 H 1S -0.13273 -0.00297 0.07296 0.02645 0.01034 64 2S -0.09033 -0.00397 0.06933 0.04787 -0.00137 65 12 H 1S 0.00495 0.00348 -0.14205 0.15867 0.24626 66 2S 0.00461 0.00330 -0.13612 0.14542 0.20617 67 13 H 1S 0.00420 0.00324 -0.13091 0.15521 0.24130 68 2S 0.00344 0.00210 -0.08109 0.10821 0.17519 69 14 H 1S -0.00479 0.00589 -0.14587 0.17327 -0.23372 70 2S -0.00447 0.00562 -0.13949 0.15760 -0.19475 71 15 H 1S -0.00406 0.00538 -0.13458 0.16958 -0.22917 72 2S -0.00333 0.00328 -0.08354 0.11852 -0.16658 23 24 25 26 27 V V V V V EIGENVALUES -- -0.67533 -0.47785 -0.46220 -0.31392 -0.24565 1 1 C 1S -0.01365 -0.00012 0.00104 -0.00026 0.03736 2 2S 0.03689 0.00090 -0.00195 0.00114 -0.03438 3 3S 0.03464 0.00202 -0.00940 0.00289 -0.71295 4 4PX 0.07720 0.00482 -0.01070 -0.00479 -0.23287 5 4PY -0.29655 -0.36005 0.43271 0.35851 -0.00552 6 4PZ -0.10383 0.00000 0.00075 0.00183 0.04853 7 5PX 0.00312 0.00049 -0.00493 -0.00919 -0.53191 8 5PY -0.08657 -0.20776 0.31525 0.40014 -0.00696 9 5PZ 0.02514 -0.00150 0.00122 0.00541 0.14229 10 2 C 1S 0.00859 -0.00002 -0.00059 0.00055 0.00051 11 2S -0.02299 0.00086 0.00081 -0.00147 0.04166 12 3S -0.05103 0.00019 0.00125 -0.01409 -0.18408 13 4PX -0.03415 0.00206 0.00851 0.00924 -0.12132 14 4PY -0.26941 -0.14518 -0.45673 -0.44332 -0.00121 15 4PZ 0.12934 0.00119 -0.00327 0.00118 -0.05275 16 5PX 0.00940 0.00159 0.00444 0.00922 -0.31810 17 5PY -0.08027 -0.12119 -0.33938 -0.53689 -0.00609 18 5PZ 0.02701 0.00500 -0.00337 0.00325 -0.39623 19 3 C 1S 0.00177 0.00000 -0.00046 0.00000 -0.08534 20 2S -0.00332 0.00001 0.00079 0.00001 0.20006 21 3S -0.03081 -0.00003 0.00904 0.00010 1.46342 22 4PX 0.01247 -0.01055 0.00064 -0.01084 -0.00474 23 4PY 0.00002 0.48563 -0.00014 0.46609 -0.00005 24 4PZ -0.05790 -0.00147 -0.00296 -0.00157 0.02312 25 5PX 0.00026 -0.00245 -0.00036 -0.01560 -0.00852 26 5PY -0.00002 0.34696 -0.00005 0.59535 -0.00006 27 5PZ -0.00140 -0.00003 0.00206 -0.00244 0.03621 28 4 C 1S 0.00860 0.00002 -0.00060 -0.00055 0.00059 29 2S -0.02300 -0.00086 0.00082 0.00146 0.04155 30 3S -0.05108 -0.00007 0.00122 0.01389 -0.18596 31 4PX -0.02203 0.00247 -0.00673 0.00919 0.13250 32 4PY 0.26889 -0.14500 0.45684 -0.44329 0.00128 33 4PZ 0.13285 -0.00071 -0.00511 0.00142 0.00192 34 5PX -0.01969 0.00355 -0.00288 0.01027 0.45173 35 5PY 0.08020 -0.12101 0.33945 -0.53676 0.00697 36 5PZ 0.02116 -0.00427 -0.00402 -0.00063 -0.22853 37 5 C 1S -0.01368 0.00013 0.00105 0.00025 0.03715 38 2S 0.03694 -0.00090 -0.00197 -0.00112 -0.03410 39 3S 0.03492 -0.00203 -0.00941 -0.00276 -0.70858 40 4PX -0.02795 0.00461 0.00974 -0.00386 0.19366 41 4PY 0.29702 -0.36025 -0.43260 0.35847 0.00518 42 4PZ -0.12550 0.00093 0.00380 -0.00255 0.13933 43 5PX -0.01310 0.00008 0.00424 -0.00669 0.42728 44 5PY 0.08646 -0.20790 -0.31514 0.40004 0.00644 45 5PZ 0.02193 0.00085 0.00208 -0.00737 0.35002 46 6 N 1S 0.05074 -0.00001 -0.00242 0.00001 -0.11009 47 2S -0.12003 0.00002 0.00604 -0.00002 0.25019 48 3S -0.18254 0.00000 0.01119 -0.00006 1.36487 49 4PX -0.07499 -0.01079 0.00193 0.00624 -0.04063 50 4PY -0.00043 0.47518 -0.00004 -0.32025 -0.00053 51 4PZ 0.35033 -0.00162 -0.00900 0.00087 0.18942 52 5PX -0.02461 -0.00817 0.00100 0.00547 -0.07737 53 5PY -0.00013 0.34608 -0.00004 -0.30664 -0.00052 54 5PZ 0.11480 -0.00120 -0.00484 0.00064 0.36327 55 7 H 1S -0.04256 0.00000 -0.00075 -0.00002 -0.06983 56 2S -0.03652 0.00004 -0.00303 -0.00002 -0.58113 57 8 H 1S 0.04843 -0.00082 0.00004 0.00102 0.00800 58 2S 0.06437 -0.00364 0.00287 0.00393 -0.08513 59 9 H 1S 0.03527 0.00064 0.00052 0.00123 -0.06700 60 2S 0.04237 -0.00001 0.00075 0.00545 -0.37986 61 10 H 1S 0.03522 -0.00065 0.00052 -0.00122 -0.06707 62 2S 0.04229 -0.00001 0.00079 -0.00556 -0.38081 63 11 H 1S 0.04853 0.00080 0.00004 -0.00102 0.00789 64 2S 0.06428 0.00354 0.00280 -0.00376 -0.08737 65 12 H 1S 0.08223 0.00039 -0.00140 -0.00027 -0.01424 66 2S 0.06965 0.00075 0.00051 -0.00036 -0.29940 67 13 H 1S 0.08471 0.00015 -0.00200 -0.00004 0.08646 68 2S 0.06593 -0.00032 -0.00298 0.00040 0.32462 69 14 H 1S 0.08296 -0.00036 -0.00147 0.00031 -0.01440 70 2S 0.07013 -0.00088 0.00049 0.00068 -0.30058 71 15 H 1S 0.08554 -0.00002 -0.00215 0.00001 0.08702 72 2S 0.06657 0.00055 -0.00317 -0.00066 0.32593 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.08033 2 2S -0.16584 0.43362 3 3S -0.18609 0.34215 0.32619 4 4PX 0.02193 -0.04580 -0.00800 0.60490 5 4PY -0.00811 0.02187 0.01862 0.05258 0.38232 6 4PZ 0.00016 -0.00455 -0.05568 0.09342 -0.06477 7 5PX 0.03367 -0.06485 -0.02853 0.10689 0.00592 8 5PY -0.00180 0.00587 0.00537 0.01487 0.09024 9 5PZ 0.00097 -0.01815 -0.01913 0.01560 0.01820 10 2 C 1S 0.01793 -0.03693 0.00802 0.01620 0.00588 11 2S -0.03655 0.06845 -0.00134 -0.03425 -0.01679 12 3S 0.00059 0.00590 -0.04170 0.01725 -0.02637 13 4PX -0.02935 0.06135 0.09407 0.00544 -0.02780 14 4PY -0.00682 0.01774 0.01436 0.03466 0.21450 15 4PZ 0.09726 -0.21267 -0.12972 0.07853 0.08117 16 5PX -0.01099 0.02347 0.00581 -0.04365 0.00518 17 5PY -0.00227 0.00551 0.00397 0.00782 0.04878 18 5PZ -0.05178 0.07944 0.07041 -0.00310 0.01061 19 3 C 1S -0.00330 0.00487 0.01765 0.00205 0.00138 20 2S 0.00460 -0.01013 -0.02688 -0.00394 -0.00232 21 3S 0.02030 -0.02724 -0.01735 -0.03664 -0.02423 22 4PX -0.00458 0.01704 -0.06227 0.01937 0.00744 23 4PY 0.00000 -0.00062 -0.00211 -0.00003 0.03213 24 4PZ -0.01996 0.05225 0.08441 0.00042 -0.03276 25 5PX -0.03969 0.06369 0.04940 0.00873 -0.00228 26 5PY -0.00060 0.00072 0.00051 0.00054 0.00355 27 5PZ 0.00154 -0.00230 -0.00111 0.02948 0.00395 28 4 C 1S -0.00392 0.00627 0.03173 0.00800 0.00566 29 2S 0.00666 -0.01461 -0.05091 -0.02145 -0.01546 30 3S 0.03499 -0.07020 -0.09798 -0.07620 -0.03018 31 4PX -0.00850 0.01796 0.09261 -0.00489 -0.00912 32 4PY 0.00652 -0.01817 -0.01283 -0.03519 -0.06792 33 4PZ -0.00544 0.01892 -0.00734 0.03387 0.08181 34 5PX -0.00316 0.00771 -0.00492 -0.07170 -0.01403 35 5PY 0.00178 -0.00494 -0.00398 -0.01108 -0.02944 36 5PZ 0.01543 -0.02135 -0.01843 -0.01917 0.01127 37 5 C 1S -0.00323 0.00645 0.02137 0.02338 -0.00802 38 2S 0.00645 -0.01842 -0.03442 -0.06021 0.02094 39 3S 0.02134 -0.03440 -0.04514 -0.13201 0.01631 40 4PX -0.02108 0.05613 0.11432 0.11915 -0.01273 41 4PY 0.00803 -0.02095 -0.01629 -0.04245 0.04216 42 4PZ -0.01011 0.02192 0.06748 0.06733 -0.07471 43 5PX -0.00901 0.00572 0.02054 0.04335 -0.00621 44 5PY 0.00215 -0.00609 -0.00482 -0.01095 -0.00945 45 5PZ -0.00296 0.01515 0.03568 0.12217 0.01981 46 6 N 1S 0.01373 -0.02365 0.01816 -0.07616 0.03085 47 2S -0.02316 0.03891 -0.03912 0.16885 -0.07301 48 3S -0.01282 0.00889 -0.05493 0.11109 -0.11394 49 4PX 0.08777 -0.19727 -0.23594 -0.43650 -0.06181 50 4PY 0.00130 -0.00133 -0.00301 -0.01201 0.34349 51 4PZ 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00001 0.00000 69 14 H 1S 0.00006 0.00000 0.00000 -0.00035 0.00000 70 2S 0.00054 0.00000 -0.00007 -0.00196 -0.00004 71 15 H 1S 0.00001 0.00000 0.00000 -0.00007 0.00000 72 2S 0.00013 0.00000 -0.00001 -0.00061 -0.00002 41 42 43 44 45 41 4PY 0.38182 42 4PZ 0.00000 0.57130 43 5PX 0.00000 0.00000 0.03975 44 5PY 0.04863 0.00000 0.00000 0.02237 45 5PZ 0.00000 0.04145 0.00000 0.00000 0.06243 46 6 N 1S 0.00002 -0.00216 0.00144 0.00001 0.00042 47 2S -0.00032 0.02797 -0.00912 -0.00016 -0.00330 48 3S -0.00059 0.01586 -0.01190 -0.00033 0.00239 49 4PX -0.00017 0.05836 -0.00341 -0.00003 0.01775 50 4PY 0.04651 0.00003 0.00000 0.01401 0.00000 51 4PZ 0.00103 0.01036 0.00541 0.00017 0.00641 52 5PX -0.00009 -0.01854 0.00663 -0.00003 -0.00748 53 5PY 0.03573 0.00000 0.00000 0.01393 0.00000 54 5PZ 0.00032 -0.00010 0.00042 0.00011 0.01057 55 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00040 56 2S 0.00000 0.00059 -0.00015 -0.00001 0.00087 57 8 H 1S 0.00000 0.00000 0.00025 0.00001 0.00027 58 2S 0.00001 0.00019 0.00129 0.00004 0.00009 59 9 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 60 2S 0.00000 -0.00002 0.00086 0.00001 -0.00010 61 10 H 1S 0.00000 -0.00105 -0.00020 -0.00001 -0.00106 62 2S -0.00003 -0.00476 0.00113 -0.00002 0.00633 63 11 H 1S -0.00018 0.01656 0.02355 -0.00005 0.00023 64 2S -0.00024 0.00742 0.00593 -0.00012 -0.00149 65 12 H 1S 0.00000 0.00000 -0.00002 0.00000 -0.00012 66 2S 0.00000 -0.00005 -0.00015 0.00000 -0.00072 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 68 2S 0.00000 0.00000 -0.00001 0.00000 -0.00014 69 14 H 1S 0.00000 -0.00002 -0.00008 0.00002 0.00288 70 2S 0.00002 -0.00039 -0.00026 0.00006 0.00929 71 15 H 1S 0.00000 0.00000 -0.00005 0.00001 0.00087 72 2S 0.00000 -0.00013 -0.00015 0.00002 0.00270 46 47 48 49 50 46 6 N 1S 2.09821 47 2S -0.05504 0.51585 48 3S -0.04042 0.35156 0.41131 49 4PX 0.00000 0.00000 0.00000 0.65402 50 4PY 0.00000 0.00000 0.00000 0.00000 0.72194 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 -0.04876 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.13694 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 57 8 H 1S 0.00000 -0.00015 -0.00269 -0.00097 0.00000 58 2S 0.00023 -0.00327 -0.01167 -0.00701 -0.00001 59 9 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 60 2S 0.00000 0.00003 0.00012 0.00000 0.00000 61 10 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00000 0.00003 0.00012 -0.00005 0.00000 63 11 H 1S 0.00000 -0.00015 -0.00269 -0.00095 0.00000 64 2S 0.00023 -0.00327 -0.01166 -0.00930 -0.00001 65 12 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 66 2S -0.00001 0.00023 0.00128 -0.00001 0.00000 67 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S 0.00000 0.00000 0.00003 -0.00002 0.00000 69 14 H 1S 0.00000 0.00000 0.00013 0.00000 0.00000 70 2S -0.00001 0.00023 0.00130 0.00038 0.00000 71 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00000 0.00000 0.00004 -0.00002 0.00000 51 52 53 54 55 51 4PZ 0.69659 52 5PX 0.00000 0.03365 53 5PY 0.00000 0.00000 0.09498 54 5PZ 0.09011 0.00000 0.00000 0.05539 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.19660 56 2S 0.00000 0.00000 0.00000 -0.00001 0.05082 57 8 H 1S -0.00003 0.00087 0.00000 -0.00057 0.00000 58 2S -0.00121 0.00287 0.00000 -0.00144 0.00000 59 9 H 1S 0.00000 0.00015 0.00000 0.00003 -0.00001 60 2S 0.00014 0.00119 0.00000 0.00033 -0.00037 61 10 H 1S 0.00000 0.00007 0.00000 0.00011 -0.00001 62 2S 0.00018 0.00054 0.00000 0.00099 -0.00037 63 11 H 1S -0.00005 -0.00064 0.00000 0.00095 0.00000 64 2S 0.00107 -0.00105 0.00000 0.00248 0.00000 65 12 H 1S 0.00003 -0.00020 0.00000 0.00088 0.00000 66 2S 0.00142 -0.00084 0.00000 0.00320 0.00000 67 13 H 1S 0.00000 -0.00004 0.00000 0.00011 0.00000 68 2S 0.00006 -0.00014 0.00000 0.00040 0.00000 69 14 H 1S 0.00003 -0.00015 0.00000 0.00086 0.00000 70 2S 0.00106 -0.00078 0.00000 0.00323 0.00000 71 15 H 1S 0.00000 -0.00003 0.00000 0.00011 0.00000 72 2S 0.00006 -0.00011 0.00000 0.00038 0.00000 56 57 58 59 60 56 2S 0.04491 57 8 H 1S 0.00000 0.19746 58 2S -0.00003 0.05101 0.04995 59 9 H 1S -0.00037 -0.00001 -0.00040 0.19539 60 2S -0.00138 -0.00016 -0.00002 0.04997 0.04584 61 10 H 1S -0.00037 0.00000 0.00000 0.00000 0.00000 62 2S -0.00138 0.00000 0.00000 0.00000 -0.00005 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00003 0.00000 -0.00004 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00018 -0.00011 0.00000 0.00000 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00007 0.00010 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.19539 62 2S 0.04997 0.04584 63 11 H 1S -0.00001 -0.00016 0.19745 64 2S -0.00040 -0.00002 0.05101 0.04992 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.21266 66 2S 0.00000 0.00000 0.00000 -0.00002 0.12777 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.09160 68 2S 0.00000 0.00000 0.00000 0.00000 0.07404 69 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2S 0.00000 0.00000 -0.00018 -0.00016 -0.00010 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00006 0.00008 -0.00005 66 67 68 69 70 66 2S 0.16553 67 13 H 1S 0.09308 0.19931 68 2S 0.10543 0.09529 0.09818 69 14 H 1S -0.00010 0.00000 -0.00005 0.21258 70 2S 0.00037 -0.00002 -0.00034 0.12779 0.16566 71 15 H 1S -0.00002 0.00000 -0.00001 0.09154 0.09308 72 2S -0.00034 -0.00001 -0.00016 0.07387 0.10524 71 72 71 15 H 1S 0.19922 72 2S 0.09507 0.09779 Gross orbital populations: 1 1 1 C 1S 1.99818 2 2S 0.80675 3 3S 0.51543 4 4PX 0.93072 5 4PY 0.56187 6 4PZ 0.99825 7 5PX 0.06436 8 5PY 0.11574 9 5PZ 0.09543 10 2 C 1S 1.99822 11 2S 0.79158 12 3S 0.55403 13 4PX 1.05207 14 4PY 0.59141 15 4PZ 0.89165 16 5PX 0.10350 17 5PY 0.14837 18 5PZ -0.11825 19 3 C 1S 1.99815 20 2S 0.77374 21 3S 0.51655 22 4PX 0.90520 23 4PY 0.66128 24 4PZ 1.01562 25 5PX -0.09620 26 5PY 0.15822 27 5PZ 0.11613 28 4 C 1S 1.99822 29 2S 0.79157 30 3S 0.55397 31 4PX 1.02081 32 4PY 0.59205 33 4PZ 0.92226 34 5PX 0.01908 35 5PY 0.14839 36 5PZ -0.03388 37 5 C 1S 1.99818 38 2S 0.80674 39 3S 0.51553 40 4PX 1.01900 41 4PY 0.56130 42 4PZ 0.91050 43 5PX 0.09367 44 5PY 0.11587 45 5PZ 0.06592 46 6 N 1S 1.99875 47 2S 0.88639 48 3S 0.72165 49 4PX 0.97813 50 4PY 0.97323 51 4PZ 0.94404 52 5PX -0.09207 53 5PY 0.30997 54 5PZ 0.18644 55 7 H 1S 0.49028 56 2S 0.13806 57 8 H 1S 0.48940 58 2S 0.12595 59 9 H 1S 0.48814 60 2S 0.13937 61 10 H 1S 0.48815 62 2S 0.13937 63 11 H 1S 0.48939 64 2S 0.12584 65 12 H 1S 0.50917 66 2S 0.50312 67 13 H 1S 0.48011 68 2S 0.37460 69 14 H 1S 0.50886 70 2S 0.50314 71 15 H 1S 0.47972 72 2S 0.37360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286716 0.302991 -0.069148 -0.034202 -0.150059 0.432014 2 C 0.302991 5.032800 0.479290 -0.015926 -0.034195 -0.019698 3 C -0.069148 0.479290 4.965127 0.479251 -0.069155 -0.035782 4 C -0.034202 -0.015926 0.479251 5.032208 0.303472 -0.019631 5 C -0.150059 -0.034195 -0.069155 0.303472 5.286528 0.431800 6 N 0.432014 -0.019698 -0.035782 -0.019631 0.431800 6.150723 7 H 0.003032 -0.022344 0.328195 -0.022337 0.003039 -0.000065 8 H 0.318102 -0.032817 0.002644 -0.000563 0.004548 -0.025047 9 H -0.018899 0.319439 -0.017194 0.002630 0.001115 0.002016 10 H 0.001116 0.002630 -0.017178 0.319451 -0.018904 0.002014 11 H 0.004551 -0.000565 0.002645 -0.032839 0.318110 -0.025045 12 H 0.009155 0.000805 0.000004 -0.000005 -0.001081 0.006102 13 H 0.002607 0.000188 0.000001 -0.000003 -0.000163 0.000416 14 H -0.001089 -0.000005 0.000004 0.000786 0.009099 0.006283 15 H -0.000165 -0.000003 0.000001 0.000181 0.002568 0.000435 7 8 9 10 11 12 1 C 0.003032 0.318102 -0.018899 0.001116 0.004551 0.009155 2 C -0.022344 -0.032817 0.319439 0.002630 -0.000565 0.000805 3 C 0.328195 0.002644 -0.017194 -0.017178 0.002645 0.000004 4 C -0.022337 -0.000563 0.002630 0.319451 -0.032839 -0.000005 5 C 0.003039 0.004548 0.001115 -0.018904 0.318110 -0.001081 6 N -0.000065 -0.025047 0.002016 0.002014 -0.025045 0.006102 7 H 0.343144 -0.000032 -0.002130 -0.002133 -0.000032 0.000000 8 H -0.000032 0.349438 -0.000586 0.000003 -0.000047 -0.000301 9 H -0.002130 -0.000586 0.341168 -0.000050 0.000003 -0.000001 10 H -0.002133 0.000003 -0.000050 0.341160 -0.000586 0.000000 11 H -0.000032 -0.000047 0.000003 -0.000586 0.349396 -0.000021 12 H 0.000000 -0.000301 -0.000001 0.000000 -0.000021 0.633725 13 H 0.000000 0.000034 0.000000 0.000000 -0.000001 0.364153 14 H 0.000000 -0.000022 0.000000 -0.000001 -0.000353 0.000165 15 H 0.000000 -0.000001 0.000000 0.000000 0.000013 -0.000418 13 14 15 1 C 0.002607 -0.001089 -0.000165 2 C 0.000188 -0.000005 -0.000003 3 C 0.000001 0.000004 0.000001 4 C -0.000003 0.000786 0.000181 5 C -0.000163 0.009099 0.002568 6 N 0.000416 0.006283 0.000435 7 H 0.000000 0.000000 0.000000 8 H 0.000034 -0.000022 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000001 0.000000 11 H -0.000001 -0.000353 0.000013 12 H 0.364153 0.000165 -0.000418 13 H 0.488067 -0.000415 -0.000177 14 H -0.000415 0.633821 0.363727 15 H -0.000177 0.363727 0.487150 Mulliken atomic charges: 1 1 C -0.086721 2 C -0.012589 3 C -0.048705 4 C -0.012472 5 C -0.086722 6 N 0.093465 7 H 0.371664 8 H 0.384647 9 H 0.372488 10 H 0.372476 11 H 0.384769 12 H -0.012281 13 H 0.145293 14 H -0.012000 15 H 0.146688 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.297926 2 C 0.359899 3 C 0.322958 4 C 0.360005 5 C 0.298047 6 N 0.361165 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1043.0428 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.1119 Y= 0.0204 Z= 1.5110 Tot= 15.1873 Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.7336 YY= -35.5271 ZZ= 0.9512 XY= 0.6756 XZ= 0.8497 YZ= 0.1505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3477 YY= -29.9130 ZZ= 6.5653 XY= 0.6756 XZ= 0.8497 YZ= 0.1505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7484 YYY= -0.2772 ZZZ= -42.6202 XYY= -55.8790 XXY= 1.8352 XXZ= -15.9889 XZZ= 4.4762 YZZ= 0.0952 YYZ= -5.3981 XYZ= 0.8171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.2544 YYYY= -33.1940 ZZZZ= -152.3896 XXXY= 5.3071 XXXZ= -100.5351 YYYX= -1.3540 YYYZ= -0.2656 ZZZX= -48.5661 ZZZY= 0.0472 XXYY= -146.5105 XXZZ= -13.6220 YYZZ= -100.0344 XXYZ= 2.7081 YYXZ= 0.4524 ZZXY= -0.0024 N-N= 2.269709401903D+02 E-N=-1.013301265249D+03 KE= 2.484503983791D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.80849 1.45596 19 O -0.73572 1.32701 20 O -0.73506 1.29470 21 O -0.71493 1.03813 22 O -0.71190 0.61393 23 V -0.67533 1.42434 24 V -0.47785 1.72285 25 V -0.46220 1.54782 26 V -0.31392 1.90474 27 V -0.24565 1.44190 Total kinetic energy from orbitals= 2.484503983791D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:23:41 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:23:43 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:23:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:23:49 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.94548819D+00 8.02311305D-03 5.94492271D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010031059 -0.019828277 -0.083763812 2 6 0.000256496 -0.026354217 0.058138386 3 6 -0.000501941 -0.000025886 0.002553045 4 6 -0.024071554 0.026223809 0.053063583 5 6 0.025092625 0.020061974 -0.080451698 6 7 -0.010830967 -0.000093592 0.050610313 7 1 -0.000573856 -0.000004971 0.002629778 8 1 -0.005559628 0.015527035 -0.001234779 9 1 -0.004719193 0.010035518 -0.002629927 10 1 0.005399475 -0.010010908 -0.000512634 11 1 0.005608023 -0.015553459 0.001089395 12 1 0.010240956 0.000262951 0.011583399 13 1 -0.009625306 0.000224434 -0.011227940 14 1 -0.014165058 -0.000187584 0.006728711 15 1 0.013418871 -0.000276827 -0.006575819 ------------------------------------------------------------------- Cartesian Forces: Max 0.083763812 RMS 0.024765515 Leave Link 716 at Sun Jun 1 18:23:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057614766 RMS 0.010870524 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01306 0.01318 0.01362 Eigenvalues --- 0.01566 0.01687 0.01689 0.01776 0.01816 Eigenvalues --- 0.01983 0.01991 0.04183 0.05506 0.06353 Eigenvalues --- 0.07682 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.19423 0.21684 Eigenvalues --- 0.21963 0.35144 0.35147 0.35156 0.35250 Eigenvalues --- 0.35252 0.38403 0.38422 0.40130 0.40352 Eigenvalues --- 0.44255 0.44310 0.48309 0.508551000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.39133618D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.02306550 RMS(Int)= 0.00068491 Iteration 2 RMS(Cart)= 0.00063694 RMS(Int)= 0.00040140 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00040140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66145 0.05761 0.00000 0.06680 0.06679 2.72825 R2 2.56649 -0.00525 0.00000 -0.00848 -0.00842 2.55808 R3 2.05436 0.00458 0.00000 0.00658 0.00658 2.06094 R4 5.88956 -0.00768 0.00000 -0.03455 -0.03487 5.85469 R5 2.66064 0.00196 0.00000 0.00383 0.00380 2.66444 R6 2.05271 0.00364 0.00000 0.00521 0.00521 2.05792 R7 2.66072 0.00191 0.00000 0.00378 0.00374 2.66446 R8 2.05422 0.00269 0.00000 0.00386 0.00386 2.05809 R9 2.66157 0.05761 0.00000 0.06680 0.06680 2.72836 R10 2.05268 0.00364 0.00000 0.00521 0.00521 2.05789 R11 2.56642 -0.00518 0.00000 -0.00843 -0.00837 2.55804 R12 2.05442 0.00461 0.00000 0.00661 0.00661 2.06103 R13 5.89874 -0.00768 0.00000 -0.03462 -0.03495 5.86379 R14 5.22303 0.00655 0.00000 0.02289 0.02325 5.24629 R15 5.21489 0.00647 0.00000 0.02200 0.02236 5.23724 R16 1.40856 0.01479 0.00000 0.01956 0.01956 1.42812 R17 1.40882 0.01494 0.00000 0.01977 0.01977 1.42859 A1 2.14729 -0.01158 0.00000 -0.03226 -0.03212 2.11517 A2 2.11187 0.00403 0.00000 0.00867 0.00833 2.12019 A3 2.02403 0.00754 0.00000 0.02359 0.02238 2.04641 A4 0.93465 0.00224 0.00000 0.00141 0.00227 0.93692 A5 2.07096 0.00410 0.00000 0.00921 0.00863 2.07959 A6 2.09598 -0.00593 0.00000 -0.01566 -0.01648 2.07950 A7 2.11625 0.00183 0.00000 0.00645 0.00555 2.12180 A8 2.07276 -0.00191 0.00000 -0.00080 -0.00064 2.07212 A9 2.10537 0.00094 0.00000 0.00037 0.00029 2.10567 A10 2.10505 0.00096 0.00000 0.00043 0.00035 2.10540 A11 2.07081 0.00407 0.00000 0.00916 0.00857 2.07938 A12 2.11619 0.00188 0.00000 0.00656 0.00566 2.12185 A13 2.09618 -0.00594 0.00000 -0.01572 -0.01654 2.07964 A14 2.14739 -0.01155 0.00000 -0.03220 -0.03207 2.11533 A15 2.11169 0.00404 0.00000 0.00867 0.00833 2.12002 A16 2.02410 0.00751 0.00000 0.02353 0.02233 2.04643 A17 0.94128 0.00220 0.00000 0.00119 0.00205 0.94333 A18 2.05716 0.01687 0.00000 0.04689 0.04722 2.10438 A19 2.61679 -0.01197 0.00000 -0.02456 -0.02465 2.59214 A20 2.62435 -0.01196 0.00000 -0.02432 -0.02441 2.59994 A21 1.01679 -0.00708 0.00000 -0.00215 -0.00201 1.01478 A22 2.26699 0.00031 0.00000 -0.00029 -0.00022 2.26677 A23 2.71766 0.00002 0.00000 0.00127 0.00120 2.71886 A24 2.27701 0.00029 0.00000 -0.00035 -0.00027 2.27673 A25 2.72678 0.00004 0.00000 0.00132 0.00126 2.72804 A26 3.12174 0.00263 0.00000 0.02140 0.02070 3.14244 A27 3.11387 0.00251 0.00000 0.02110 0.02040 3.13428 D1 0.00011 0.00340 0.00000 0.02459 0.02469 0.02480 D2 -3.14150 -0.00399 0.00000 -0.04734 -0.04693 3.09476 D3 -3.14153 0.00840 0.00000 0.08323 0.08331 -3.05823 D4 0.00004 0.00101 0.00000 0.01131 0.01169 0.01173 D5 -3.12103 0.00281 0.00000 0.02340 0.02343 -3.09761 D6 0.00810 -0.00320 0.00000 -0.03859 -0.03849 -0.03039 D7 -0.00009 -0.00169 0.00000 -0.01223 -0.01204 -0.01213 D8 3.09089 -0.00061 0.00000 -0.00899 -0.00865 3.08225 D9 3.14155 -0.00646 0.00000 -0.06815 -0.06826 3.07328 D10 -0.05065 -0.00538 0.00000 -0.06490 -0.06487 -0.11553 D11 0.02116 -0.00614 0.00000 -0.06489 -0.06439 -0.04323 D12 -0.00003 -0.00161 0.00000 -0.01160 -0.01181 -0.01183 D13 -3.14155 -0.00160 0.00000 -0.01161 -0.01182 3.12981 D14 3.14159 0.00587 0.00000 0.06120 0.06161 -3.07999 D15 0.00006 0.00588 0.00000 0.06119 0.06160 0.06166 D16 -0.00006 -0.00160 0.00000 -0.01166 -0.01188 -0.01194 D17 3.14158 0.00590 0.00000 0.06122 0.06162 -3.07998 D18 3.14146 -0.00161 0.00000 -0.01165 -0.01187 3.12960 D19 -0.00008 0.00589 0.00000 0.06123 0.06164 0.06156 D20 0.00008 0.00345 0.00000 0.02508 0.02517 0.02525 D21 -3.14150 0.00843 0.00000 0.08352 0.08359 -3.05791 D22 -3.14156 -0.00396 0.00000 -0.04694 -0.04654 3.09509 D23 0.00005 0.00102 0.00000 0.01150 0.01188 0.01193 D24 -3.11488 0.00285 0.00000 0.02307 0.02309 -3.09179 D25 0.00921 -0.00318 0.00000 -0.03881 -0.03870 -0.02949 D26 0.00000 -0.00180 0.00000 -0.01312 -0.01292 -0.01292 D27 3.10500 -0.00068 0.00000 -0.00941 -0.00907 3.09593 D28 3.14157 -0.00655 0.00000 -0.06884 -0.06896 3.07261 D29 -0.03661 -0.00543 0.00000 -0.06514 -0.06511 -0.10172 D30 0.02725 -0.00611 0.00000 -0.06508 -0.06458 -0.03733 D31 -3.10740 0.00129 0.00000 0.01964 0.01929 -3.08811 D32 3.10296 0.00230 0.00000 0.02451 0.02453 3.12749 D33 -3.09860 0.00119 0.00000 0.01952 0.01916 -3.07944 D34 3.10380 0.00230 0.00000 0.02443 0.02446 3.12826 Item Value Threshold Converged? Maximum Force 0.057615 0.000450 NO RMS Force 0.010871 0.000300 NO Maximum Displacement 0.083240 0.001800 NO RMS Displacement 0.022849 0.001200 NO Predicted change in Energy=-1.510057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:23:53 2008, MaxMem= 62914560 cpu: 1.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503218 -0.029274 -0.458957 2 6 0 0.165316 -0.047880 0.944546 3 6 0 1.200232 0.001069 1.900865 4 6 0 2.535839 0.052165 1.451914 5 6 0 2.801583 0.037718 0.032867 6 7 0 1.792777 0.005418 -0.869165 7 1 0 0.972501 -0.000601 2.965880 8 1 0 -0.267266 0.011916 -1.229715 9 1 0 -0.883303 -0.031249 1.237896 10 1 0 3.372637 0.034023 2.148574 11 1 0 3.820055 -0.002011 -0.355277 12 1 0 0.971658 0.017910 -3.521141 13 1 0 0.471646 0.020915 -4.087802 14 1 0 3.608506 -0.020473 -2.962794 15 1 0 4.291555 -0.026264 -3.286701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443726 0.000000 3 C 2.460794 1.409962 0.000000 4 C 2.790987 2.426276 1.409970 0.000000 5 C 2.351352 2.790769 2.460708 1.443788 0.000000 6 N 1.353675 2.437421 2.832700 2.437567 1.353659 7 H 3.456958 2.177056 1.089092 2.176902 3.456816 8 H 1.090601 2.217682 3.457484 3.879453 3.318525 9 H 2.191290 1.089005 2.186708 3.426849 3.877529 10 H 3.877730 3.426850 2.186730 1.088988 2.191423 11 H 3.318568 3.879273 3.457406 2.217676 1.090651 12 H 3.098166 4.538378 5.426848 5.213359 3.997498 13 H 3.629330 5.042133 6.032857 5.911880 4.733793 14 H 3.988996 5.208034 5.427285 4.543736 3.102982 15 H 4.727329 5.910141 6.038863 5.054025 3.639182 6 7 8 9 10 6 N 0.000000 7 H 3.921793 0.000000 8 H 2.091367 4.374951 0.000000 9 H 3.406238 2.535918 2.543711 0.000000 10 H 3.406394 2.535713 4.966107 4.352772 0.000000 11 H 2.091408 4.374774 4.179836 4.965947 2.543768 12 H 2.776215 6.487048 2.604920 5.108006 6.157161 13 H 3.479261 7.071475 2.952074 5.495604 6.878104 14 H 2.771430 6.488304 4.245730 6.149980 5.117098 15 H 3.476978 7.078951 5.001550 6.873948 5.512737 11 12 13 14 15 11 H 0.000000 12 H 4.258691 0.000000 13 H 5.014390 0.755729 0.000000 14 H 2.616149 2.695587 3.332754 0.000000 15 H 2.969200 3.328457 3.903292 0.755980 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1472341 3.3022341 2.0121968 Leave Link 202 at Sun Jun 1 18:23:55 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.4964522524 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:23:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5937. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:23:58 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:24:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.975445174669 Leave Link 401 at Sun Jun 1 18:24:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.649733967308 DIIS: error= 2.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.649733967308 IErMin= 1 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 9.24D-04 BMatP= 9.24D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.68D-03 MaxDP=1.78D-02 OVMax= 7.16D-02 Cycle 2 Pass 0 IDiag 1: E= -249.650231085499 Delta-E= -0.000497118192 Rises=F Damp=T DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.650231085499 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 4.92D-04 BMatP= 9.24D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.470D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.146D+01 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.54D-03 MaxDP=2.09D-02 DE=-4.97D-04 OVMax= 1.06D-01 Cycle 3 Pass 0 IDiag 1: E= -249.648707178741 Delta-E= 0.001523906758 Rises=F Damp=F DIIS: error= 7.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.650231085499 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 7.95D-03 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 4.92D-04 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 Coeff-Com: -0.161D+01 0.218D+01 0.429D+00 Coeff-En: 0.000D+00 0.743D+00 0.257D+00 Coeff: -0.162D+00 0.888D+00 0.274D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=3.79D-02 DE= 1.52D-03 OVMax= 9.44D-02 Cycle 4 Pass 0 IDiag 1: E= -249.649434307521 Delta-E= -0.000727128780 Rises=F Damp=F DIIS: error= 7.20D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -249.650231085499 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 7.20D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 4.92D-04 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.148D-02-0.378D-01 0.485D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.463D+00 0.537D+00 Coeff: -0.156D-03-0.398D-02 0.466D+00 0.539D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.21D-04 MaxDP=1.98D-02 DE=-7.27D-04 OVMax= 4.46D-02 Cycle 5 Pass 0 IDiag 1: E= -249.652045065179 Delta-E= -0.002610757658 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.652045065179 IErMin= 5 ErrMin= 5.30D-04 ErrMax= 5.30D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 4.92D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.182D+00-0.256D+00 0.349D-01 0.161D+00 0.878D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.255D+00 0.347D-01 0.160D+00 0.879D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.54D-05 MaxDP=8.26D-04 DE=-2.61D-03 OVMax= 4.76D-03 Cycle 6 Pass 0 IDiag 1: E= -249.652050015540 Delta-E= -0.000004950361 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.652050015540 IErMin= 6 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 1.44D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.640D-01-0.879D-01-0.365D-01 0.386D-01 0.588D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.276D+00 0.724D+00 Coeff: 0.638D-01-0.877D-01-0.364D-01 0.385D-01 0.587D+00 0.435D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=3.64D-04 DE=-4.95D-06 OVMax= 3.33D-03 Cycle 7 Pass 0 IDiag 1: E= -249.652058966949 Delta-E= -0.000008951409 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.652058966949 IErMin= 7 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 4.81D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.621D-02 0.951D-02-0.257D-01-0.466D-02 0.744D-01 0.121D+00 Coeff-Com: 0.832D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.620D-02 0.950D-02-0.257D-01-0.465D-02 0.743D-01 0.121D+00 Coeff: 0.832D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.58D-04 DE=-8.95D-06 OVMax= 5.79D-04 Cycle 8 Pass 0 IDiag 1: E= -249.652059866791 Delta-E= -0.000000899841 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.652059866791 IErMin= 8 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-02 0.316D-02-0.687D-02-0.202D-02-0.365D-01 0.198D-01 Coeff-Com: 0.172D+00 0.852D+00 Coeff: -0.183D-02 0.316D-02-0.687D-02-0.202D-02-0.365D-01 0.198D-01 Coeff: 0.172D+00 0.852D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=6.80D-05 DE=-9.00D-07 OVMax= 1.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.652044802142 Delta-E= 0.000015064649 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.652044802142 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=6.80D-05 DE= 1.51D-05 OVMax= 3.63D-04 Cycle 10 Pass 1 IDiag 1: E= -249.652044631508 Delta-E= 0.000000170634 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.652044802142 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 5.89D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D+00 0.237D+00 Coeff: 0.763D+00 0.237D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=9.17D-06 MaxDP=2.26D-04 DE= 1.71D-07 OVMax= 4.82D-04 Cycle 11 Pass 1 IDiag 1: E= -249.652044804313 Delta-E= -0.000000172806 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.652044804313 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D+00 0.268D+00 0.501D+00 Coeff: 0.231D+00 0.268D+00 0.501D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=6.14D-05 DE=-1.73D-07 OVMax= 1.33D-04 Cycle 12 Pass 1 IDiag 1: E= -249.652044829984 Delta-E= -0.000000025671 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.652044829984 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.193D+00 0.427D+00 0.398D+00 Coeff: -0.178D-01 0.193D+00 0.427D+00 0.398D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.03D-05 DE=-2.57D-08 OVMax= 6.22D-05 Cycle 13 Pass 1 IDiag 1: E= -249.652044840806 Delta-E= -0.000000010822 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.652044840806 IErMin= 5 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 7.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.116D+00 0.227D+00 0.248D+00 0.430D+00 Coeff: -0.216D-01 0.116D+00 0.227D+00 0.248D+00 0.430D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=4.97D-06 DE=-1.08D-08 OVMax= 3.42D-05 Cycle 14 Pass 1 IDiag 1: E= -249.652044841159 Delta-E= -0.000000000354 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.652044841159 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.216D-01-0.209D-01 0.251D-01 0.128D+00 0.849D+00 Coeff: -0.288D-02 0.216D-01-0.209D-01 0.251D-01 0.128D+00 0.849D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.75D-06 DE=-3.54D-10 OVMax= 1.33D-05 Cycle 15 Pass 1 IDiag 1: E= -249.652044841303 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.652044841303 IErMin= 7 ErrMin= 9.86D-07 ErrMax= 9.86D-07 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.702D-02-0.725D-01-0.362D-01-0.204D-01 0.528D+00 Coeff-Com: 0.605D+00 Coeff: 0.290D-02-0.702D-02-0.725D-01-0.362D-01-0.204D-01 0.528D+00 Coeff: 0.605D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.40D-06 DE=-1.44D-10 OVMax= 6.80D-06 Cycle 16 Pass 1 IDiag 1: E= -249.652044841355 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.652044841355 IErMin= 8 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 4.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.485D-02-0.291D-01-0.179D-01-0.360D-01 0.341D-01 Coeff-Com: 0.223D+00 0.829D+00 Coeff: 0.184D-02-0.485D-02-0.291D-01-0.179D-01-0.360D-01 0.341D-01 Coeff: 0.223D+00 0.829D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=6.39D-07 DE=-5.20D-11 OVMax= 1.86D-06 Cycle 17 Pass 1 IDiag 1: E= -249.652044841356 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.652044841356 IErMin= 9 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 5.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-03-0.179D-02-0.116D-01-0.725D-02-0.200D-01-0.322D-01 Coeff-Com: 0.998D-01 0.586D+00 0.386D+00 Coeff: 0.832D-03-0.179D-02-0.116D-01-0.725D-02-0.200D-01-0.322D-01 Coeff: 0.998D-01 0.586D+00 0.386D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.24D-07 DE=-1.19D-12 OVMax= 9.27D-07 Cycle 18 Pass 1 IDiag 1: E= -249.652044841362 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.652044841362 IErMin=10 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 2.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.690D-03-0.532D-02-0.336D-02-0.817D-02-0.160D-01 Coeff-Com: 0.495D-01 0.265D+00 0.245D+00 0.474D+00 Coeff: 0.394D-03-0.690D-03-0.532D-02-0.336D-02-0.817D-02-0.160D-01 Coeff: 0.495D-01 0.265D+00 0.245D+00 0.474D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=4.31D-08 DE=-6.08D-12 OVMax= 3.73D-07 SCF Done: E(RB+HF-LYP) = -249.652044841 A.U. after 18 cycles Convg = 0.4527D-08 -V/T = 2.0057 S**2 = 0.0000 KE= 2.482413290757D+02 PE=-1.010180545593D+03 EE= 2.867907194230D+02 Leave Link 502 at Sun Jun 1 18:24:20 2008, MaxMem= 62914560 cpu: 35.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5937. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:24:22 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:24:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:24:28 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.91063036D+00 8.24461172D-03 7.63846447D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012323525 -0.014347012 -0.052805035 2 6 0.001534732 -0.021592823 0.034014567 3 6 0.001337169 -0.000006039 -0.006041427 4 6 -0.015335941 0.021528616 0.030525201 5 6 0.010339645 0.014515526 -0.053152249 6 7 -0.009923445 -0.000107926 0.046340420 7 1 -0.000382290 -0.000007602 0.001749895 8 1 -0.003309667 0.012953935 0.001128436 9 1 -0.002773238 0.007208673 -0.002825816 10 1 0.003690278 -0.007179111 -0.001470074 11 1 0.002569435 -0.012984540 0.002347251 12 1 0.004259059 0.000299254 0.004553040 13 1 -0.003527287 0.000168892 -0.004338232 14 1 -0.005857068 -0.000263742 0.002606158 15 1 0.005055092 -0.000186101 -0.002632136 ------------------------------------------------------------------- Cartesian Forces: Max 0.053152249 RMS 0.016647960 Leave Link 716 at Sun Jun 1 18:24:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028548762 RMS 0.006364589 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41451. Iteration 1 RMS(Cart)= 0.03200974 RMS(Int)= 0.00175982 Iteration 2 RMS(Cart)= 0.00128428 RMS(Int)= 0.00137381 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00137381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 0.02855 0.09448 0.00000 0.09445 2.82269 R2 2.55808 -0.01057 -0.01191 0.00000 -0.01181 2.54627 R3 2.06094 0.00203 0.00930 0.00000 0.00930 2.07024 R4 5.85469 -0.00640 -0.04933 0.00000 -0.05050 5.80419 R5 2.66444 -0.00194 0.00537 0.00000 0.00532 2.66976 R6 2.05792 0.00202 0.00737 0.00000 0.00737 2.06529 R7 2.66446 -0.00200 0.00529 0.00000 0.00524 2.66969 R8 2.05809 0.00179 0.00546 0.00000 0.00546 2.06355 R9 2.72836 0.02855 0.09448 0.00000 0.09444 2.82281 R10 2.05789 0.00202 0.00737 0.00000 0.00737 2.06526 R11 2.55804 -0.01048 -0.01184 0.00000 -0.01173 2.54632 R12 2.06103 0.00204 0.00935 0.00000 0.00935 2.07038 R13 5.86379 -0.00641 -0.04944 0.00000 -0.05062 5.81317 R14 5.24629 0.00537 0.03289 0.00000 0.03418 5.28046 R15 5.23724 0.00530 0.03162 0.00000 0.03292 5.27016 R16 1.42812 0.00559 0.02767 0.00000 0.02767 1.45579 R17 1.42859 0.00570 0.02797 0.00000 0.02797 1.45656 A1 2.11517 -0.00706 -0.04543 0.00000 -0.04495 2.07022 A2 2.12019 0.00121 0.01178 0.00000 0.01049 2.13069 A3 2.04641 0.00567 0.03166 0.00000 0.02738 2.07379 A4 0.93692 0.00163 0.00321 0.00000 0.00603 0.94295 A5 2.07959 0.00023 0.01221 0.00000 0.01018 2.08977 A6 2.07950 -0.00364 -0.02331 0.00000 -0.02594 2.05356 A7 2.12180 0.00303 0.00785 0.00000 0.00467 2.12647 A8 2.07212 0.00048 -0.00091 0.00000 -0.00035 2.07177 A9 2.10567 -0.00025 0.00041 0.00000 0.00014 2.10580 A10 2.10540 -0.00023 0.00049 0.00000 0.00022 2.10562 A11 2.07938 0.00017 0.01213 0.00000 0.01009 2.08947 A12 2.12185 0.00307 0.00801 0.00000 0.00482 2.12667 A13 2.07964 -0.00363 -0.02339 0.00000 -0.02602 2.05362 A14 2.11533 -0.00701 -0.04536 0.00000 -0.04488 2.07045 A15 2.12002 0.00120 0.01179 0.00000 0.01051 2.13053 A16 2.04643 0.00563 0.03159 0.00000 0.02734 2.07377 A17 0.94333 0.00159 0.00291 0.00000 0.00574 0.94907 A18 2.10438 0.01309 0.06680 0.00000 0.06793 2.17231 A19 2.59214 -0.01024 -0.03486 0.00000 -0.03512 2.55701 A20 2.59994 -0.01023 -0.03453 0.00000 -0.03480 2.56514 A21 1.01478 -0.00741 -0.00285 0.00000 -0.00230 1.01248 A22 2.26677 0.00086 -0.00031 0.00000 -0.00001 2.26676 A23 2.71886 -0.00062 0.00170 0.00000 0.00150 2.72037 A24 2.27673 0.00084 -0.00039 0.00000 -0.00010 2.27663 A25 2.72804 -0.00060 0.00178 0.00000 0.00158 2.72963 A26 3.14244 0.00216 0.02928 0.00000 0.02691 3.16935 A27 3.13428 0.00206 0.02886 0.00000 0.02651 3.16079 D1 0.02480 0.00341 0.03493 0.00000 0.03524 0.06004 D2 3.09476 -0.00247 -0.06638 0.00000 -0.06493 3.02983 D3 -3.05823 0.00711 0.11784 0.00000 0.11798 -2.94024 D4 0.01173 0.00123 0.01654 0.00000 0.01782 0.02954 D5 -3.09761 0.00255 0.03314 0.00000 0.03315 -3.06446 D6 -0.03039 -0.00216 -0.05444 0.00000 -0.05408 -0.08447 D7 -0.01213 -0.00160 -0.01702 0.00000 -0.01640 -0.02853 D8 3.08225 -0.00070 -0.01223 0.00000 -0.01112 3.07112 D9 3.07328 -0.00527 -0.09656 0.00000 -0.09685 2.97643 D10 -0.11553 -0.00437 -0.09176 0.00000 -0.09157 -0.20710 D11 -0.04323 -0.00479 -0.09108 0.00000 -0.08926 -0.13250 D12 -0.01183 -0.00161 -0.01670 0.00000 -0.01735 -0.02918 D13 3.12981 -0.00161 -0.01672 0.00000 -0.01738 3.11243 D14 -3.07999 0.00470 0.08715 0.00000 0.08841 -2.99157 D15 0.06166 0.00470 0.08713 0.00000 0.08838 0.15004 D16 -0.01194 -0.00161 -0.01681 0.00000 -0.01748 -0.02942 D17 -3.07998 0.00471 0.08717 0.00000 0.08841 -2.99157 D18 3.12960 -0.00162 -0.01679 0.00000 -0.01745 3.11215 D19 0.06156 0.00471 0.08719 0.00000 0.08845 0.15000 D20 0.02525 0.00345 0.03560 0.00000 0.03587 0.06112 D21 -3.05791 0.00713 0.11823 0.00000 0.11835 -2.93956 D22 3.09509 -0.00244 -0.06582 0.00000 -0.06441 3.03068 D23 0.01193 0.00124 0.01680 0.00000 0.01808 0.03001 D24 -3.09179 0.00257 0.03266 0.00000 0.03266 -3.05913 D25 -0.02949 -0.00214 -0.05474 0.00000 -0.05436 -0.08385 D26 -0.01292 -0.00168 -0.01828 0.00000 -0.01765 -0.03057 D27 3.09593 -0.00076 -0.01283 0.00000 -0.01172 3.08421 D28 3.07261 -0.00534 -0.09755 0.00000 -0.09786 2.97476 D29 -0.10172 -0.00442 -0.09210 0.00000 -0.09192 -0.19365 D30 -0.03733 -0.00475 -0.09135 0.00000 -0.08953 -0.12686 D31 -3.08811 0.00080 0.02729 0.00000 0.02607 -3.06204 D32 3.12749 0.00164 0.03470 0.00000 0.03475 -3.12094 D33 -3.07944 0.00071 0.02711 0.00000 0.02587 -3.05357 D34 3.12826 0.00165 0.03460 0.00000 0.03468 -3.12025 Item Value Threshold Converged? Maximum Force 0.028549 0.000450 NO RMS Force 0.006365 0.000300 NO Maximum Displacement 0.117729 0.001800 NO RMS Displacement 0.031615 0.001200 NO Predicted change in Energy=-1.087652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:24:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493484 -0.046611 -0.489346 2 6 0 0.160798 -0.088280 0.966242 3 6 0 1.195241 0.001110 1.924300 4 6 0 2.531132 0.092604 1.473903 5 6 0 2.823070 0.054942 0.009427 6 7 0 1.789631 0.005573 -0.853819 7 1 0 0.966779 -0.000498 2.992115 8 1 0 -0.276781 0.073693 -1.259013 9 1 0 -0.893133 -0.022355 1.247889 10 1 0 3.377591 0.025253 2.161927 11 1 0 3.840937 -0.064310 -0.377951 12 1 0 0.966010 -0.006239 -3.523955 13 1 0 0.457843 -0.003292 -4.102942 14 1 0 3.614427 0.003720 -2.962797 15 1 0 4.309923 -0.001927 -3.294991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493704 0.000000 3 C 2.514045 1.412776 0.000000 4 C 2.832973 2.430827 1.412740 0.000000 5 C 2.384545 2.832613 2.513854 1.493765 0.000000 6 N 1.347427 2.444284 2.840997 2.444522 1.347452 7 H 3.513787 2.182079 1.091983 2.181934 3.513589 8 H 1.095523 2.273648 3.507934 3.918363 3.349383 9 H 2.222899 1.092906 2.195310 3.433641 3.917898 10 H 3.918225 3.433702 2.195382 1.092889 2.222978 11 H 3.349352 3.918016 3.507755 2.273670 1.095599 12 H 3.071444 4.562562 5.453080 5.238126 3.992143 13 H 3.614032 5.078591 6.072184 5.950540 4.744393 14 H 3.982560 5.231956 5.453089 4.567902 3.076197 15 H 4.736966 5.948176 6.078014 5.090715 3.623968 6 7 8 9 10 6 N 0.000000 7 H 3.932979 0.000000 8 H 2.106865 4.429902 0.000000 9 H 3.408105 2.549917 2.583346 0.000000 10 H 3.408333 2.549880 5.005958 4.367702 0.000000 11 H 2.106939 4.429695 4.213183 5.005650 2.583349 12 H 2.794301 6.516072 2.584740 5.121247 6.176243 13 H 3.511486 7.113287 2.938287 5.518776 6.911898 14 H 2.788848 6.516980 4.248444 6.168359 5.130239 15 H 3.508739 7.120696 5.018842 6.907240 5.536058 11 12 13 14 15 11 H 0.000000 12 H 4.262149 0.000000 13 H 5.032355 0.770368 0.000000 14 H 2.595643 2.707233 3.356189 0.000000 15 H 2.955158 3.351745 3.935899 0.770778 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0726831 3.2435641 1.9802705 Leave Link 202 at Sun Jun 1 18:24:33 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.5560945097 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:24:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5911. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:24:37 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:24:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.982575980962 Leave Link 401 at Sun Jun 1 18:24:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.659239052822 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.659239052822 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 GapD= 0.051 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.09D-03 MaxDP=1.94D-02 OVMax= 8.22D-02 Cycle 2 Pass 0 IDiag 1: E= -249.660864706485 Delta-E= -0.001625653663 Rises=F Damp=T DIIS: error= 3.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.660864706485 IErMin= 2 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 7.41D-04 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+00 0.900D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.973D-01 0.903D+00 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=3.21D-02 DE=-1.63D-03 OVMax= 1.02D-01 Cycle 3 Pass 0 IDiag 1: E= -249.658404159925 Delta-E= 0.002460546560 Rises=F Damp=F DIIS: error= 9.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.660864706485 IErMin= 2 ErrMin= 3.00D-03 ErrMax= 9.40D-03 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.35D-02 WtEn= 9.06D-01 Coeff-Com: -0.573D+00 0.118D+01 0.396D+00 Coeff-En: 0.000D+00 0.680D+00 0.320D+00 Coeff: -0.536D-01 0.726D+00 0.327D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.55D-03 MaxDP=4.18D-02 DE= 2.46D-03 OVMax= 6.95D-02 Cycle 4 Pass 0 IDiag 1: E= -249.661998898855 Delta-E= -0.003594738930 Rises=F Damp=F DIIS: error= 6.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.661998898855 IErMin= 2 ErrMin= 3.00D-03 ErrMax= 6.24D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 7.41D-04 IDIUse=3 WtCom= 1.12D-01 WtEn= 8.88D-01 Coeff-Com: -0.201D+00 0.339D+00 0.387D+00 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.226D-01 0.381D-01 0.338D+00 0.647D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.06D-04 MaxDP=2.35D-02 DE=-3.59D-03 OVMax= 4.53D-02 Cycle 5 Pass 0 IDiag 1: E= -249.663412120545 Delta-E= -0.001413221690 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.663412120545 IErMin= 5 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 7.41D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.199D+00-0.409D+00 0.696D-02 0.514D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.247D+00 0.753D+00 Coeff: 0.194D+00-0.397D+00 0.676D-02 0.507D+00 0.690D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=6.59D-03 DE=-1.41D-03 OVMax= 1.25D-02 Cycle 6 Pass 0 IDiag 1: E= -249.663756132728 Delta-E= -0.000344012183 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.663756132728 IErMin= 6 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.105D+00-0.210D+00-0.275D-01 0.244D+00 0.399D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D+00-0.210D+00-0.274D-01 0.244D+00 0.398D+00 0.491D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.61D-05 MaxDP=3.78D-04 DE=-3.44D-04 OVMax= 3.86D-03 Cycle 7 Pass 0 IDiag 1: E= -249.663763587893 Delta-E= -0.000007455165 Rises=F Damp=F DIIS: error= 9.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.663763587893 IErMin= 7 ErrMin= 9.48D-05 ErrMax= 9.48D-05 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-01-0.528D-01-0.239D-01 0.545D-01 0.120D+00 0.247D+00 Coeff-Com: 0.628D+00 Coeff: 0.273D-01-0.528D-01-0.239D-01 0.545D-01 0.120D+00 0.247D+00 Coeff: 0.628D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.31D-04 DE=-7.46D-06 OVMax= 2.84D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.663756016834 Delta-E= 0.000007571058 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.663756016834 IErMin= 1 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.31D-04 DE= 7.57D-06 OVMax= 8.39D-04 Cycle 9 Pass 1 IDiag 1: E= -249.663754390365 Delta-E= 0.000001626469 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.663756016834 IErMin= 1 ErrMin= 4.58D-05 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.13D-07 IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 Coeff-Com: 0.796D+00 0.204D+00 Coeff-En: 0.878D+00 0.122D+00 Coeff: 0.843D+00 0.157D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=4.22D-04 DE= 1.63D-06 OVMax= 7.35D-04 Cycle 10 Pass 1 IDiag 1: E= -249.663756109131 Delta-E= -0.000001718766 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.663756109131 IErMin= 3 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00-0.108D+00 0.988D+00 Coeff: 0.120D+00-0.108D+00 0.988D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=9.89D-05 DE=-1.72D-06 OVMax= 2.19D-04 Cycle 11 Pass 1 IDiag 1: E= -249.663756144335 Delta-E= -0.000000035204 Rises=F Damp=F DIIS: error= 9.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.663756144335 IErMin= 4 ErrMin= 9.71D-06 ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01-0.655D-01 0.583D+00 0.517D+00 Coeff: -0.342D-01-0.655D-01 0.583D+00 0.517D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.77D-05 DE=-3.52D-08 OVMax= 8.18D-05 Cycle 12 Pass 1 IDiag 1: E= -249.663756150749 Delta-E= -0.000000006414 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.663756150749 IErMin= 5 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01-0.242D-01 0.291D+00 0.338D+00 0.421D+00 Coeff: -0.260D-01-0.242D-01 0.291D+00 0.338D+00 0.421D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=6.23D-06 DE=-6.41D-09 OVMax= 2.21D-05 Cycle 13 Pass 1 IDiag 1: E= -249.663756151212 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.663756151212 IErMin= 6 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 6.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.290D-01-0.108D+00-0.428D-02 0.303D+00 0.783D+00 Coeff: -0.280D-02 0.290D-01-0.108D+00-0.428D-02 0.303D+00 0.783D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.45D-06 DE=-4.62D-10 OVMax= 5.44D-06 Cycle 14 Pass 1 IDiag 1: E= -249.663756151455 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 9.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.663756151455 IErMin= 7 ErrMin= 9.33D-07 ErrMax= 9.33D-07 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02 0.222D-01-0.985D-01-0.445D-01 0.139D+00 0.429D+00 Coeff-Com: 0.551D+00 Coeff: 0.147D-02 0.222D-01-0.985D-01-0.445D-01 0.139D+00 0.429D+00 Coeff: 0.551D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.37D-06 DE=-2.43D-10 OVMax= 1.05D-05 Cycle 15 Pass 1 IDiag 1: E= -249.663756151508 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.663756151508 IErMin= 8 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02 0.119D-01-0.555D-01-0.356D-01 0.468D-01 0.155D+00 Coeff-Com: 0.408D+00 0.467D+00 Coeff: 0.219D-02 0.119D-01-0.555D-01-0.356D-01 0.468D-01 0.155D+00 Coeff: 0.408D+00 0.467D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=6.45D-07 DE=-5.32D-11 OVMax= 2.31D-06 Cycle 16 Pass 1 IDiag 1: E= -249.663756151517 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.663756151517 IErMin= 9 ErrMin= 7.95D-08 ErrMax= 7.95D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 6.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02 0.522D-02-0.250D-01-0.178D-01 0.113D-01 0.477D-01 Coeff-Com: 0.203D+00 0.265D+00 0.509D+00 Coeff: 0.118D-02 0.522D-02-0.250D-01-0.178D-01 0.113D-01 0.477D-01 Coeff: 0.203D+00 0.265D+00 0.509D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.48D-07 DE=-8.64D-12 OVMax= 4.59D-07 Cycle 17 Pass 1 IDiag 1: E= -249.663756151518 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.663756151518 IErMin=10 ErrMin= 1.23D-08 ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 9.99D-15 BMatP= 3.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03 0.569D-03-0.256D-02-0.163D-02-0.198D-02 0.111D-02 Coeff-Com: 0.299D-01 0.270D-01 0.195D+00 0.753D+00 Coeff: 0.166D-03 0.569D-03-0.256D-02-0.163D-02-0.198D-02 0.111D-02 Coeff: 0.299D-01 0.270D-01 0.195D+00 0.753D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=3.29D-08 DE=-1.42D-12 OVMax= 2.55D-07 SCF Done: E(RB+HF-LYP) = -249.663756152 A.U. after 17 cycles Convg = 0.3166D-08 -V/T = 2.0068 S**2 = 0.0000 KE= 2.479780847118D+02 PE=-1.006066211623D+03 EE= 2.848682762500D+02 Leave Link 502 at Sun Jun 1 18:24:59 2008, MaxMem= 62914560 cpu: 34.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5911. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:25:00 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:25:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:25:07 2008, MaxMem= 62914560 cpu: 8.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.86209237D+00 8.59420376D-03 1.00031071D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016809707 -0.007550025 -0.017966298 2 6 0.001316129 -0.013261205 0.007491128 3 6 0.003608295 0.000019307 -0.016708828 4 6 -0.004240797 0.013254799 0.006377621 5 6 -0.007999872 0.007669250 -0.023234862 6 7 -0.008781369 -0.000139045 0.041086014 7 1 -0.000112938 -0.000010026 0.000509444 8 1 -0.000757666 0.009002796 0.003972529 9 1 -0.000401710 0.002934585 -0.002849417 10 1 0.001522362 -0.002902419 -0.002433528 11 1 -0.000958182 -0.009029685 0.003932195 12 1 -0.003554546 0.000341951 -0.004686311 13 1 0.004393369 0.000098222 0.004738270 14 1 0.005006187 -0.000355524 -0.002832342 15 1 -0.005848970 -0.000072980 0.002604385 ------------------------------------------------------------------- Cartesian Forces: Max 0.041086014 RMS 0.009695726 Leave Link 716 at Sun Jun 1 18:25:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017581825 RMS 0.004442408 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.00230 0.01306 0.01319 0.01368 Eigenvalues --- 0.01628 0.01724 0.01730 0.01788 0.01892 Eigenvalues --- 0.01983 0.02036 0.04141 0.05619 0.06440 Eigenvalues --- 0.07188 0.14323 0.15736 0.15772 0.15852 Eigenvalues --- 0.15975 0.15983 0.16000 0.16748 0.21631 Eigenvalues --- 0.22500 0.35101 0.35146 0.35175 0.35225 Eigenvalues --- 0.35251 0.37325 0.38412 0.39055 0.40449 Eigenvalues --- 0.40826 0.44310 0.51162 0.538461000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31516435D-02. Quartic linear search produced a step of 0.71082. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.04981948 RMS(Int)= 0.00467601 Iteration 2 RMS(Cart)= 0.00448727 RMS(Int)= 0.00265109 Iteration 3 RMS(Cart)= 0.00001866 RMS(Int)= 0.00265103 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00265103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00378 0.06713 -0.04020 0.02685 2.84954 R2 2.54627 -0.01758 -0.00839 -0.04524 -0.05442 2.49185 R3 2.07024 -0.00127 0.00661 -0.00760 -0.00098 2.06925 R4 5.80419 -0.00491 -0.03590 -0.03969 -0.07740 5.72679 R5 2.66976 -0.00644 0.00378 -0.01472 -0.01047 2.65929 R6 2.06529 -0.00017 0.00524 -0.00317 0.00207 2.06736 R7 2.66969 -0.00649 0.00372 -0.01481 -0.01063 2.65906 R8 2.06355 0.00052 0.00388 -0.00012 0.00376 2.06731 R9 2.82281 -0.00378 0.06713 -0.04020 0.02684 2.84965 R10 2.06526 -0.00017 0.00524 -0.00318 0.00206 2.06732 R11 2.54632 -0.01750 -0.00834 -0.04515 -0.05425 2.49206 R12 2.07038 -0.00130 0.00665 -0.00772 -0.00107 2.06931 R13 5.81317 -0.00493 -0.03598 -0.04054 -0.07835 5.73482 R14 5.28046 0.00399 0.02429 0.01752 0.04396 5.32442 R15 5.27016 0.00394 0.02340 0.01521 0.04076 5.31092 R16 1.45579 -0.00646 0.01966 -0.03014 -0.01048 1.44531 R17 1.45656 -0.00640 0.01988 -0.03006 -0.01018 1.44638 A1 2.07022 -0.00176 -0.03195 -0.01327 -0.04575 2.02447 A2 2.13069 -0.00219 0.00746 -0.01264 -0.00597 2.12472 A3 2.07379 0.00370 0.01946 0.01736 0.02811 2.10190 A4 0.94295 0.00080 0.00429 0.01038 0.02117 0.96411 A5 2.08977 -0.00472 0.00724 -0.02872 -0.02586 2.06391 A6 2.05356 -0.00053 -0.01844 -0.00668 -0.02995 2.02361 A7 2.12647 0.00461 0.00332 0.02090 0.01753 2.14400 A8 2.07177 0.00401 -0.00025 0.03585 0.03685 2.10862 A9 2.10580 -0.00201 0.00010 -0.01794 -0.01847 2.08733 A10 2.10562 -0.00200 0.00015 -0.01791 -0.01838 2.08723 A11 2.08947 -0.00479 0.00717 -0.02905 -0.02628 2.06320 A12 2.12667 0.00463 0.00342 0.02090 0.01763 2.14430 A13 2.05362 -0.00049 -0.01850 -0.00640 -0.02974 2.02387 A14 2.07045 -0.00169 -0.03190 -0.01297 -0.04541 2.02504 A15 2.13053 -0.00221 0.00747 -0.01273 -0.00604 2.12449 A16 2.07377 0.00366 0.01943 0.01718 0.02792 2.10169 A17 0.94907 0.00079 0.00408 0.01026 0.02089 0.96996 A18 2.17231 0.00870 0.04829 0.04262 0.09260 2.26491 A19 2.55701 -0.00822 -0.02497 -0.02761 -0.05230 2.50471 A20 2.56514 -0.00818 -0.02474 -0.02694 -0.05142 2.51372 A21 1.01248 -0.00772 -0.00163 -0.01109 -0.01050 1.00198 A22 2.26676 0.00158 -0.00001 0.00340 0.00408 2.27084 A23 2.72037 -0.00139 0.00107 -0.00240 -0.00156 2.71881 A24 2.27663 0.00157 -0.00007 0.00330 0.00390 2.28053 A25 2.72963 -0.00138 0.00113 -0.00232 -0.00141 2.72822 A26 3.16935 0.00240 0.01913 0.03785 0.05530 3.22466 A27 3.16079 0.00231 0.01884 0.03757 0.05476 3.21555 D1 0.06004 0.00309 0.02505 0.06919 0.09338 0.15342 D2 3.02983 -0.00053 -0.04615 -0.02087 -0.06450 2.96532 D3 -2.94024 0.00487 0.08387 0.13855 0.22063 -2.71961 D4 0.02954 0.00125 0.01266 0.04850 0.06275 0.09230 D5 -3.06446 0.00201 0.02356 0.05335 0.07689 -2.98757 D6 -0.08447 -0.00053 -0.03844 -0.01985 -0.05646 -0.14093 D7 -0.02853 -0.00159 -0.01166 -0.03434 -0.04603 -0.07456 D8 3.07112 -0.00096 -0.00791 -0.04525 -0.05192 3.01921 D9 2.97643 -0.00378 -0.06884 -0.10378 -0.17421 2.80223 D10 -0.20710 -0.00315 -0.06509 -0.11469 -0.18009 -0.38719 D11 -0.13250 -0.00323 -0.06345 -0.09148 -0.15105 -0.28355 D12 -0.02918 -0.00145 -0.01233 -0.03362 -0.04647 -0.07565 D13 3.11243 -0.00145 -0.01235 -0.03361 -0.04651 3.06592 D14 -2.99157 0.00290 0.06285 0.06338 0.12816 -2.86341 D15 0.15004 0.00290 0.06282 0.06340 0.12813 0.27817 D16 -0.02942 -0.00146 -0.01243 -0.03401 -0.04701 -0.07643 D17 -2.99157 0.00290 0.06285 0.06313 0.12785 -2.86372 D18 3.11215 -0.00146 -0.01240 -0.03402 -0.04697 3.06518 D19 0.15000 0.00290 0.06287 0.06312 0.12789 0.27789 D20 0.06112 0.00311 0.02549 0.06969 0.09424 0.15536 D21 -2.93956 0.00488 0.08413 0.13910 0.22140 -2.71816 D22 3.03068 -0.00052 -0.04578 -0.02051 -0.06383 2.96686 D23 0.03001 0.00126 0.01285 0.04890 0.06333 0.09334 D24 -3.05913 0.00203 0.02322 0.05276 0.07592 -2.98321 D25 -0.08385 -0.00053 -0.03864 -0.02003 -0.05683 -0.14068 D26 -0.03057 -0.00164 -0.01255 -0.03509 -0.04766 -0.07823 D27 3.08421 -0.00103 -0.00833 -0.04638 -0.05346 3.03075 D28 2.97476 -0.00382 -0.06956 -0.10457 -0.17572 2.79903 D29 -0.19365 -0.00321 -0.06534 -0.11585 -0.18152 -0.37517 D30 -0.12686 -0.00319 -0.06364 -0.09180 -0.15160 -0.27846 D31 -3.06204 0.00024 0.01853 0.02878 0.04466 -3.01738 D32 -3.12094 0.00076 0.02470 0.00684 0.03115 -3.08979 D33 -3.05357 0.00017 0.01839 0.02835 0.04411 -3.00946 D34 -3.12025 0.00078 0.02465 0.00707 0.03139 -3.08886 Item Value Threshold Converged? Maximum Force 0.017582 0.000450 NO RMS Force 0.004442 0.000300 NO Maximum Displacement 0.226303 0.001800 NO RMS Displacement 0.051709 0.001200 NO Predicted change in Energy=-8.474152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:25:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496796 -0.069064 -0.506347 2 6 0 0.163705 -0.175595 0.960453 3 6 0 1.201876 0.001182 1.893866 4 6 0 2.531102 0.180122 1.468294 5 6 0 2.827388 0.077091 -0.006686 6 7 0 1.779266 0.005592 -0.803812 7 1 0 0.972744 -0.000508 2.963571 8 1 0 -0.261553 0.192396 -1.251715 9 1 0 -0.893169 -0.065045 1.220520 10 1 0 3.388905 0.068432 2.137989 11 1 0 3.824311 -0.184064 -0.376870 12 1 0 0.962676 -0.016972 -3.500354 13 1 0 0.460436 -0.009115 -4.077112 14 1 0 3.606650 0.014662 -2.939003 15 1 0 4.295820 0.004271 -3.271806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507913 0.000000 3 C 2.502617 1.407234 0.000000 4 C 2.845997 2.447245 1.407115 0.000000 5 C 2.388029 2.845069 2.502029 1.507968 0.000000 6 N 1.318631 2.399062 2.758779 2.399621 1.318743 7 H 3.503079 2.167414 1.093972 2.167247 3.502592 8 H 1.095002 2.282532 3.474603 3.898400 3.332409 9 H 2.216774 1.094001 2.201589 3.441966 3.920304 10 H 3.921187 3.442100 2.201639 1.093980 2.216981 11 H 3.332018 3.897248 3.473863 2.282466 1.095031 12 H 3.030485 4.534569 5.399551 5.214045 3.961277 13 H 3.571453 5.049042 6.016844 5.922415 4.709380 14 H 3.949179 5.205365 5.398124 4.539653 3.034737 15 H 4.699545 5.917664 6.021350 5.060998 3.580866 6 7 8 9 10 6 N 0.000000 7 H 3.852751 0.000000 8 H 2.097726 4.396515 0.000000 9 H 3.353329 2.554217 2.564597 0.000000 10 H 3.353964 2.554246 4.983102 4.381292 0.000000 11 H 2.097727 4.395870 4.195397 4.982011 2.564732 12 H 2.817564 6.463954 2.568842 5.072782 6.138794 13 H 3.529026 7.059303 2.923139 5.468114 6.870912 14 H 2.810419 6.463596 4.223922 6.128324 5.081944 15 H 3.524775 7.065606 4.988568 6.863774 5.485662 11 12 13 14 15 11 H 0.000000 12 H 4.239461 0.000000 13 H 5.003804 0.764825 0.000000 14 H 2.579030 2.703093 3.345821 0.000000 15 H 2.939123 3.341038 3.919040 0.765390 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0480275 3.3160109 2.0092337 Leave Link 202 at Sun Jun 1 18:25:12 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 224.8911090246 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:25:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:25:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:25:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.990014729211 Leave Link 401 at Sun Jun 1 18:25:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.662418844385 DIIS: error= 5.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.662418844385 IErMin= 1 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.92D-03 MaxDP=2.52D-02 OVMax= 7.45D-02 Cycle 2 Pass 0 IDiag 1: E= -249.667835364773 Delta-E= -0.005416520389 Rises=F Damp=T DIIS: error= 3.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.667835364773 IErMin= 2 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.02D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: -0.427D+00 0.143D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.414D+00 0.141D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.34D-03 MaxDP=4.18D-02 DE=-5.42D-03 OVMax= 9.15D-02 Cycle 3 Pass 0 IDiag 1: E= -249.666208418077 Delta-E= 0.001626946696 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.667835364773 IErMin= 2 ErrMin= 3.04D-03 ErrMax= 1.28D-02 EMaxC= 1.00D-01 BMatC= 8.09D-03 BMatP= 1.17D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.598D+00 0.402D+00 Coeff: 0.000D+00 0.598D+00 0.402D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.47D-03 MaxDP=7.22D-02 DE= 1.63D-03 OVMax= 1.11D-01 Cycle 4 Pass 0 IDiag 1: E= -249.664109058020 Delta-E= 0.002099360058 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -249.667835364773 IErMin= 2 ErrMin= 3.04D-03 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 9.95D-03 BMatP= 1.17D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.536D+00 0.464D+00 Coeff: 0.000D+00 0.000D+00 0.536D+00 0.464D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=3.90D-02 DE= 2.10D-03 OVMax= 6.73D-02 Cycle 5 Pass 0 IDiag 1: E= -249.674594879339 Delta-E= -0.010485821319 Rises=F Damp=F DIIS: error= 7.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.674594879339 IErMin= 5 ErrMin= 7.42D-04 ErrMax= 7.42D-04 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: 0.161D+00-0.332D+00 0.195D+00 0.201D+00 0.774D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.160D+00-0.330D+00 0.194D+00 0.200D+00 0.776D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.53D-03 DE=-1.05D-02 OVMax= 7.24D-03 Cycle 6 Pass 0 IDiag 1: E= -249.674644952339 Delta-E= -0.000050073000 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.674644952339 IErMin= 6 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 3.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: 0.330D-01-0.658D-01 0.122D-02 0.137D-01 0.264D+00 0.754D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.392D-01 0.961D+00 Coeff: 0.330D-01-0.657D-01 0.121D-02 0.137D-01 0.263D+00 0.755D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.44D-04 DE=-5.01D-05 OVMax= 5.05D-04 Cycle 7 Pass 0 IDiag 1: E= -249.674648762002 Delta-E= -0.000003809663 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.674648762002 IErMin= 7 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 3.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.136D-01-0.259D-01-0.844D-02 0.198D-02 0.111D+00 0.371D+00 Coeff-Com: 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.136D-01-0.259D-01-0.843D-02 0.198D-02 0.111D+00 0.371D+00 Coeff: 0.537D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.57D-04 DE=-3.81D-06 OVMax= 7.38D-04 Cycle 8 Pass 0 IDiag 1: E= -249.674649365942 Delta-E= -0.000000603941 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.674649365942 IErMin= 8 ErrMin= 3.96D-05 ErrMax= 3.96D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.517D-03-0.491D-02 0.112D-03-0.128D-01-0.127D-01 Coeff-Com: 0.196D+00 0.834D+00 Coeff: 0.517D-03-0.517D-03-0.491D-02 0.112D-03-0.128D-01-0.127D-01 Coeff: 0.196D+00 0.834D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=9.30D-05 DE=-6.04D-07 OVMax= 1.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.674669459409 Delta-E= -0.000020093466 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.674669459409 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=9.30D-05 DE=-2.01D-05 OVMax= 8.17D-05 Cycle 10 Pass 1 IDiag 1: E= -249.674669463723 Delta-E= -0.000000004314 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.674669463723 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D+00 0.431D+00 Coeff: 0.569D+00 0.431D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.31D-04 DE=-4.31D-09 OVMax= 2.15D-04 Cycle 11 Pass 1 IDiag 1: E= -249.674669463878 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.674669463878 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-02 0.510D+00 0.498D+00 Coeff: -0.812D-02 0.510D+00 0.498D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=5.99D-05 DE=-1.55D-10 OVMax= 8.85D-05 Cycle 12 Pass 1 IDiag 1: E= -249.674669491260 Delta-E= -0.000000027381 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.674669491260 IErMin= 4 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.302D+00 0.298D+00 0.423D+00 Coeff: -0.235D-01 0.302D+00 0.298D+00 0.423D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=7.67D-06 DE=-2.74D-08 OVMax= 3.90D-05 Cycle 13 Pass 1 IDiag 1: E= -249.674669492165 Delta-E= -0.000000000905 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.674669492165 IErMin= 5 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 5.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.102D+00 0.882D-01 0.199D+00 0.621D+00 Coeff: -0.100D-01 0.102D+00 0.882D-01 0.199D+00 0.621D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=1.64D-06 DE=-9.05D-10 OVMax= 3.36D-06 Cycle 14 Pass 1 IDiag 1: E= -249.674669492178 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.674669492178 IErMin= 6 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.788D-02-0.102D-01 0.643D-01 0.445D+00 0.494D+00 Coeff: -0.115D-02 0.788D-02-0.102D-01 0.643D-01 0.445D+00 0.494D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=1.28D-06 DE=-1.31D-11 OVMax= 2.50D-06 Cycle 15 Pass 1 IDiag 1: E= -249.674669492194 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.674669492194 IErMin= 7 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 5.08D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.109D-01-0.255D-01 0.138D-01 0.123D+00 0.338D+00 Coeff-Com: 0.561D+00 Coeff: 0.100D-02-0.109D-01-0.255D-01 0.138D-01 0.123D+00 0.338D+00 Coeff: 0.561D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=5.35D-07 DE=-1.65D-11 OVMax= 9.53D-07 Cycle 16 Pass 1 IDiag 1: E= -249.674669492198 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.674669492198 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 5.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.895D-02-0.165D-01-0.524D-02-0.464D-01 0.973D-01 Coeff-Com: 0.307D+00 0.671D+00 Coeff: 0.104D-02-0.895D-02-0.165D-01-0.524D-02-0.464D-01 0.973D-01 Coeff: 0.307D+00 0.671D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.60D-07 DE=-3.87D-12 OVMax= 3.23D-07 Cycle 17 Pass 1 IDiag 1: E= -249.674669492198 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.674669492198 IErMin= 9 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 8.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.146D-02-0.298D-02-0.252D-02-0.267D-01 0.130D-02 Coeff-Com: 0.388D-01 0.148D+00 0.845D+00 Coeff: 0.219D-03-0.146D-02-0.298D-02-0.252D-02-0.267D-01 0.130D-02 Coeff: 0.388D-01 0.148D+00 0.845D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=6.33D-08 DE=-3.98D-13 OVMax= 1.32D-07 SCF Done: E(RB+HF-LYP) = -249.674669492 A.U. after 17 cycles Convg = 0.3438D-08 -V/T = 2.0066 S**2 = 0.0000 KE= 2.480355732018D+02 PE=-1.008458112724D+03 EE= 2.858567610054D+02 Leave Link 502 at Sun Jun 1 18:25:36 2008, MaxMem= 62914560 cpu: 32.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:25:38 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:25:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:25:45 2008, MaxMem= 62914560 cpu: 7.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.80345410D+00 8.94937006D-03 1.28887555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011809763 -0.001989553 -0.006992351 2 6 -0.002930869 0.000677308 -0.005799440 3 6 0.001630676 0.000014798 -0.007654293 4 6 0.005089698 -0.000694143 -0.004156561 5 6 -0.007955126 0.002117898 -0.011155305 6 7 -0.006169681 -0.000122927 0.029249413 7 1 -0.000175437 -0.000014943 0.000804070 8 1 -0.001944994 0.003872295 0.003001391 9 1 0.000259534 -0.003059913 -0.000091894 10 1 -0.000214931 0.003091094 -0.000174553 11 1 0.000542118 -0.003895049 0.003557301 12 1 -0.003619986 0.000339198 -0.005201018 13 1 0.004525632 0.000009850 0.005063750 14 1 0.005301854 -0.000359716 -0.003312811 15 1 -0.006148251 0.000013804 0.002862301 ------------------------------------------------------------------- Cartesian Forces: Max 0.029249413 RMS 0.006097337 Leave Link 716 at Sun Jun 1 18:25:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010776039 RMS 0.003302206 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.29D+00 RLast= 6.84D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00231 0.01245 0.01305 0.01318 Eigenvalues --- 0.01471 0.01729 0.01801 0.01871 0.01983 Eigenvalues --- 0.02122 0.02355 0.04017 0.05454 0.06730 Eigenvalues --- 0.06767 0.12672 0.15031 0.15237 0.15361 Eigenvalues --- 0.15898 0.15922 0.16000 0.16224 0.21462 Eigenvalues --- 0.22176 0.35087 0.35146 0.35189 0.35248 Eigenvalues --- 0.35251 0.37386 0.38412 0.38920 0.40478 Eigenvalues --- 0.41486 0.44311 0.49829 0.513511000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.67947080D-03. Quartic linear search produced a step of 0.60143. Iteration 1 RMS(Cart)= 0.06364618 RMS(Int)= 0.00369482 Iteration 2 RMS(Cart)= 0.00363396 RMS(Int)= 0.00238629 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00238629 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00238629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84954 -0.00857 0.01615 -0.00772 0.00853 2.85807 R2 2.49185 -0.01078 -0.03273 -0.02673 -0.06016 2.43169 R3 2.06925 0.00023 -0.00059 0.00441 0.00382 2.07307 R4 5.72679 -0.00334 -0.04655 -0.03866 -0.08626 5.64053 R5 2.65929 -0.00024 -0.00630 0.00898 0.00269 2.66198 R6 2.06736 -0.00058 0.00124 -0.00079 0.00046 2.06782 R7 2.65906 -0.00022 -0.00639 0.00905 0.00266 2.66173 R8 2.06731 0.00082 0.00226 0.00427 0.00653 2.07384 R9 2.84965 -0.00861 0.01614 -0.00792 0.00830 2.85795 R10 2.06732 -0.00059 0.00124 -0.00082 0.00042 2.06774 R11 2.49206 -0.01077 -0.03263 -0.02679 -0.06012 2.43194 R12 2.06931 0.00022 -0.00064 0.00442 0.00377 2.07308 R13 5.73482 -0.00333 -0.04712 -0.03915 -0.08734 5.64748 R14 5.32442 0.00280 0.02644 0.02794 0.05575 5.38017 R15 5.31092 0.00272 0.02452 0.02485 0.05075 5.36167 R16 1.44531 -0.00679 -0.00630 -0.01516 -0.02146 1.42385 R17 1.44638 -0.00678 -0.00612 -0.01512 -0.02125 1.42513 A1 2.02447 -0.00109 -0.02752 -0.02701 -0.05618 1.96829 A2 2.12472 -0.00236 -0.00359 -0.00871 -0.01106 2.11366 A3 2.10190 0.00334 0.01691 0.03446 0.04321 2.14511 A4 0.96411 0.00127 0.01273 0.01448 0.03300 0.99711 A5 2.06391 -0.00436 -0.01555 -0.01700 -0.03682 2.02710 A6 2.02361 0.00217 -0.01801 0.01943 -0.00072 2.02290 A7 2.14400 0.00202 0.01054 0.01210 0.01982 2.16383 A8 2.10862 0.00307 0.02217 0.01947 0.04015 2.14877 A9 2.08733 -0.00154 -0.01111 -0.00978 -0.02014 2.06719 A10 2.08723 -0.00153 -0.01106 -0.00969 -0.02000 2.06723 A11 2.06320 -0.00437 -0.01580 -0.01701 -0.03711 2.02609 A12 2.14430 0.00201 0.01060 0.01212 0.01991 2.16422 A13 2.02387 0.00219 -0.01789 0.01956 -0.00048 2.02339 A14 2.02504 -0.00107 -0.02731 -0.02694 -0.05591 1.96912 A15 2.12449 -0.00236 -0.00363 -0.00850 -0.01088 2.11361 A16 2.10169 0.00332 0.01679 0.03417 0.04280 2.14450 A17 0.96996 0.00130 0.01257 0.01520 0.03364 1.00361 A18 2.26491 0.00744 0.05569 0.05895 0.11589 2.38080 A19 2.50471 -0.00670 -0.03145 -0.03688 -0.06755 2.43716 A20 2.51372 -0.00664 -0.03093 -0.03582 -0.06597 2.44774 A21 1.00198 -0.00591 -0.00632 -0.01271 -0.01610 0.98588 A22 2.27084 0.00105 0.00245 0.00185 0.00522 2.27606 A23 2.71881 -0.00078 -0.00094 -0.00046 -0.00161 2.71719 A24 2.28053 0.00105 0.00234 0.00186 0.00508 2.28560 A25 2.72822 -0.00077 -0.00085 -0.00033 -0.00139 2.72682 A26 3.22466 0.00177 0.03326 0.01601 0.04883 3.27349 A27 3.21555 0.00170 0.03294 0.01551 0.04801 3.26356 D1 0.15342 0.00148 0.05616 0.04268 0.09727 0.25069 D2 2.96532 0.00135 -0.03879 0.08998 0.05190 3.01722 D3 -2.71961 0.00141 0.13270 0.04254 0.17264 -2.54697 D4 0.09230 0.00128 0.03774 0.08984 0.12726 0.21956 D5 -2.98757 0.00076 0.04624 0.02209 0.06860 -2.91897 D6 -0.14093 0.00132 -0.03396 0.07682 0.04481 -0.09613 D7 -0.07456 -0.00113 -0.02768 -0.02266 -0.05177 -0.12633 D8 3.01921 -0.00069 -0.03122 -0.03200 -0.06222 2.95699 D9 2.80223 -0.00200 -0.10477 -0.02948 -0.13801 2.66421 D10 -0.38719 -0.00155 -0.10831 -0.03881 -0.14846 -0.53565 D11 -0.28355 -0.00099 -0.09085 -0.02078 -0.10655 -0.39009 D12 -0.07565 -0.00074 -0.02795 -0.02200 -0.05074 -0.12640 D13 3.06592 -0.00074 -0.02797 -0.02201 -0.05082 3.01510 D14 -2.86341 -0.00051 0.07708 -0.07367 0.00407 -2.85933 D15 0.27817 -0.00051 0.07706 -0.07369 0.00399 0.28216 D16 -0.07643 -0.00074 -0.02827 -0.02246 -0.05160 -0.12803 D17 -2.86372 -0.00052 0.07689 -0.07448 0.00299 -2.86073 D18 3.06518 -0.00074 -0.02825 -0.02244 -0.05152 3.01366 D19 0.27789 -0.00052 0.07692 -0.07446 0.00307 0.28096 D20 0.15536 0.00147 0.05668 0.04264 0.09769 0.25305 D21 -2.71816 0.00142 0.13315 0.04264 0.17318 -2.54498 D22 2.96686 0.00135 -0.03839 0.09025 0.05251 3.01937 D23 0.09334 0.00129 0.03809 0.09025 0.12800 0.22134 D24 -2.98321 0.00078 0.04566 0.02218 0.06795 -2.91525 D25 -0.14068 0.00133 -0.03418 0.07742 0.04515 -0.09552 D26 -0.07823 -0.00115 -0.02866 -0.02227 -0.05233 -0.13056 D27 3.03075 -0.00075 -0.03215 -0.03317 -0.06432 2.96643 D28 2.79903 -0.00201 -0.10568 -0.02912 -0.13854 2.66049 D29 -0.37517 -0.00161 -0.10917 -0.04002 -0.15053 -0.52570 D30 -0.27846 -0.00095 -0.09117 -0.02031 -0.10648 -0.38494 D31 -3.01738 -0.00038 0.02686 -0.00815 0.01485 -3.00253 D32 -3.08979 -0.00016 0.01873 -0.02988 -0.01123 -3.10102 D33 -3.00946 -0.00044 0.02653 -0.00898 0.01382 -2.99564 D34 -3.08886 -0.00013 0.01888 -0.02932 -0.01046 -3.09932 Item Value Threshold Converged? Maximum Force 0.010776 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.244991 0.001800 NO RMS Displacement 0.064698 0.001200 NO Predicted change in Energy=-5.016206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:25:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500373 -0.066300 -0.524964 2 6 0 0.166135 -0.247941 0.938841 3 6 0 1.211404 0.001096 1.849728 4 6 0 2.537996 0.252619 1.448691 5 6 0 2.832777 0.074081 -0.023879 6 7 0 1.766781 0.005314 -0.741592 7 1 0 0.981173 -0.000869 2.922731 8 1 0 -0.247771 0.307392 -1.234959 9 1 0 -0.895848 -0.193843 1.196971 10 1 0 3.400778 0.198076 2.119442 11 1 0 3.805869 -0.299667 -0.365748 12 1 0 0.962579 0.014105 -3.472701 13 1 0 0.471416 0.032252 -4.043795 14 1 0 3.593390 -0.016117 -2.912576 15 1 0 4.269901 -0.036815 -3.245201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512426 0.000000 3 C 2.479772 1.408659 0.000000 4 C 2.854634 2.477142 1.408524 0.000000 5 C 2.389749 2.853332 2.478826 1.512360 0.000000 6 N 1.286797 2.334537 2.650170 2.335224 1.286930 7 H 3.481673 2.158969 1.097426 2.158876 3.480885 8 H 1.097023 2.281474 3.426121 3.868524 3.318272 9 H 2.220531 1.094243 2.214634 3.471884 3.932544 10 H 3.933844 3.472126 2.214702 1.094200 2.220771 11 H 3.317547 3.866819 3.424915 2.281384 1.097028 12 H 2.984838 4.490512 5.328258 5.172904 3.923725 13 H 3.520330 4.999837 5.939879 5.872539 4.662349 14 H 3.907680 5.160739 5.324818 4.495189 2.988518 15 H 4.648645 5.864442 5.942571 5.011576 3.529099 6 7 8 9 10 6 N 0.000000 7 H 3.747596 0.000000 8 H 2.095969 4.346460 0.000000 9 H 3.299589 2.557087 2.566227 0.000000 10 H 3.300396 2.557213 4.957405 4.411978 0.000000 11 H 2.095746 4.345374 4.189994 4.955748 2.566713 12 H 2.847065 6.395477 2.560948 5.030192 6.103337 13 H 3.547286 6.985229 2.912472 5.420900 6.825990 14 H 2.837275 6.393333 4.203995 6.088778 5.040256 15 H 3.540543 6.990022 4.956704 6.814874 5.439664 11 12 13 14 15 11 H 0.000000 12 H 4.223259 0.000000 13 H 4.975618 0.753471 0.000000 14 H 2.571358 2.689948 3.320951 0.000000 15 H 2.928424 3.315528 3.882139 0.754145 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0048006 3.4242540 2.0515236 Leave Link 202 at Sun Jun 1 18:25:50 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.7092522259 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:25:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:25:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:25:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993263017857 Leave Link 401 at Sun Jun 1 18:25:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.667421945013 DIIS: error= 5.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.667421945013 IErMin= 1 ErrMin= 5.73D-03 ErrMax= 5.73D-03 EMaxC= 1.00D-01 BMatC= 4.17D-03 BMatP= 4.17D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.07D-03 MaxDP=3.72D-02 OVMax= 6.81D-02 Cycle 2 Pass 0 IDiag 1: E= -249.672814727266 Delta-E= -0.005392782252 Rises=F Damp=T DIIS: error= 2.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.672814727266 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 4.17D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: -0.374D+00 0.137D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.364D+00 0.136D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=3.65D-02 DE=-5.39D-03 OVMax= 7.01D-02 Cycle 3 Pass 0 IDiag 1: E= -249.673700426133 Delta-E= -0.000885698868 Rises=F Damp=F DIIS: error= 1.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.673700426133 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 1.08D-02 EMaxC= 1.00D-01 BMatC= 5.66D-03 BMatP= 1.20D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.422D+00 0.578D+00 Coeff: 0.000D+00 0.422D+00 0.578D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.39D-03 MaxDP=7.49D-02 DE=-8.86D-04 OVMax= 9.69D-02 Cycle 4 Pass 0 IDiag 1: E= -249.665217995862 Delta-E= 0.008482430272 Rises=F Damp=F DIIS: error= 1.58D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.673700426133 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 1.58D-02 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.20D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.646D+00 0.354D+00 Coeff: 0.000D+00 0.000D+00 0.646D+00 0.354D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=3.91D-02 DE= 8.48D-03 OVMax= 5.52D-02 Cycle 5 Pass 0 IDiag 1: E= -249.679005050659 Delta-E= -0.013787054798 Rises=F Damp=F DIIS: error= 3.05D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.679005050659 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 3.05D-03 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 Coeff-Com: 0.131D+00-0.271D+00 0.266D+00 0.686D-01 0.806D+00 Coeff-En: 0.000D+00 0.000D+00 0.135D+00 0.000D+00 0.865D+00 Coeff: 0.127D+00-0.263D+00 0.262D+00 0.665D-01 0.808D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.12D-04 MaxDP=8.91D-03 DE=-1.38D-02 OVMax= 1.43D-02 Cycle 6 Pass 0 IDiag 1: E= -249.679483031224 Delta-E= -0.000477980564 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.679483031224 IErMin= 6 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 4.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.163D-01-0.337D-01 0.232D-01-0.190D-01 0.273D+00 0.741D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.163D-01-0.336D-01 0.231D-01-0.190D-01 0.272D+00 0.741D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=4.10D-04 DE=-4.78D-04 OVMax= 8.05D-04 Cycle 7 Pass 0 IDiag 1: E= -249.679486630783 Delta-E= -0.000003599559 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.679486630783 IErMin= 7 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 2.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-02-0.121D-01 0.199D-02-0.540D-02 0.737D-01 0.258D+00 Coeff-Com: 0.677D+00 Coeff: 0.619D-02-0.121D-01 0.199D-02-0.540D-02 0.737D-01 0.258D+00 Coeff: 0.677D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=8.37D-05 DE=-3.60D-06 OVMax= 1.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.679515945202 Delta-E= -0.000029314419 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679515945202 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=8.37D-05 DE=-2.93D-05 OVMax= 2.30D-04 Cycle 9 Pass 1 IDiag 1: E= -249.679515848911 Delta-E= 0.000000096291 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.679515945202 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 4.97D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D+00 0.308D+00 Coeff: 0.692D+00 0.308D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=1.63D-04 DE= 9.63D-08 OVMax= 2.29D-04 Cycle 10 Pass 1 IDiag 1: E= -249.679515984526 Delta-E= -0.000000135615 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.679515984526 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00 0.225D+00 0.555D+00 Coeff: 0.221D+00 0.225D+00 0.555D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=4.28D-05 DE=-1.36D-07 OVMax= 5.53D-05 Cycle 11 Pass 1 IDiag 1: E= -249.679515993073 Delta-E= -0.000000008547 Rises=F Damp=F DIIS: error= 5.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.679515993073 IErMin= 4 ErrMin= 5.85D-06 ErrMax= 5.85D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.997D-01 0.379D+00 0.532D+00 Coeff: -0.109D-01 0.997D-01 0.379D+00 0.532D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=2.19D-05 DE=-8.55D-09 OVMax= 3.10D-05 Cycle 12 Pass 1 IDiag 1: E= -249.679515995459 Delta-E= -0.000000002387 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.679515995459 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.639D-01 0.240D+00 0.393D+00 0.324D+00 Coeff: -0.205D-01 0.639D-01 0.240D+00 0.393D+00 0.324D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=6.30D-06 DE=-2.39D-09 OVMax= 1.19D-05 Cycle 13 Pass 1 IDiag 1: E= -249.679515995896 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.679515995896 IErMin= 6 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.108D-01 0.182D-02 0.602D-01 0.107D+00 0.824D+00 Coeff: -0.311D-02 0.108D-01 0.182D-02 0.602D-01 0.107D+00 0.824D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.13D-06 DE=-4.37D-10 OVMax= 2.68D-06 Cycle 14 Pass 1 IDiag 1: E= -249.679515995918 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.679515995918 IErMin= 7 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.270D-02-0.393D-01-0.205D-01-0.226D-02 0.416D+00 Coeff-Com: 0.648D+00 Coeff: 0.144D-02-0.270D-02-0.393D-01-0.205D-01-0.226D-02 0.416D+00 Coeff: 0.648D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=5.02D-07 DE=-2.21D-11 OVMax= 9.84D-07 Cycle 15 Pass 1 IDiag 1: E= -249.679515995923 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.679515995923 IErMin= 8 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 3.47D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.276D-02-0.186D-01-0.160D-01-0.249D-01 0.391D-01 Coeff-Com: 0.269D+00 0.753D+00 Coeff: 0.110D-02-0.276D-02-0.186D-01-0.160D-01-0.249D-01 0.391D-01 Coeff: 0.269D+00 0.753D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.12D-07 DE=-5.29D-12 OVMax= 5.11D-07 Cycle 16 Pass 1 IDiag 1: E= -249.679515995926 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.679515995926 IErMin= 9 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 3.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.901D-03-0.526D-02-0.489D-02-0.102D-01-0.713D-02 Coeff-Com: 0.559D-01 0.275D+00 0.697D+00 Coeff: 0.370D-03-0.901D-03-0.526D-02-0.489D-02-0.102D-01-0.713D-02 Coeff: 0.559D-01 0.275D+00 0.697D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=3.20D-08 DE=-2.56D-12 OVMax= 1.13D-07 SCF Done: E(RB+HF-LYP) = -249.679515996 A.U. after 16 cycles Convg = 0.2897D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481648092707D+02 PE=-1.011883009100D+03 EE= 2.873294316072D+02 Leave Link 502 at Sun Jun 1 18:26:13 2008, MaxMem= 62914560 cpu: 31.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:26:15 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:26:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:26:21 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.75566664D+00 9.12852380D-03 1.52842909D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261011 -0.002529142 0.000993890 2 6 -0.003815729 0.005467789 -0.007888425 3 6 -0.001169086 -0.000000764 0.005340036 4 6 0.006744423 -0.005533202 -0.005773181 5 6 -0.000216487 0.002607706 0.001145589 6 7 -0.000168628 -0.000032940 0.001473185 7 1 0.000239589 0.000000483 -0.001133491 8 1 -0.001334378 0.001003390 0.001439535 9 1 0.001079405 -0.003098292 0.001944066 10 1 -0.001793487 0.003105973 0.001344733 11 1 0.000627250 -0.000988902 0.001938711 12 1 -0.001069027 0.000267803 -0.002445635 13 1 0.001743358 -0.000020513 0.002156867 14 1 0.001893138 -0.000280205 -0.001825371 15 1 -0.002499330 0.000030816 0.001289492 ------------------------------------------------------------------- Cartesian Forces: Max 0.007888425 RMS 0.002724993 Leave Link 716 at Sun Jun 1 18:26:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003281891 RMS 0.001193621 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.66D-01 RLast= 5.79D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00232 0.01294 0.01303 0.01353 Eigenvalues --- 0.01539 0.01773 0.01883 0.01932 0.01983 Eigenvalues --- 0.02247 0.02597 0.04303 0.05395 0.06953 Eigenvalues --- 0.07047 0.12171 0.14591 0.14695 0.14880 Eigenvalues --- 0.15841 0.15861 0.16000 0.16024 0.21302 Eigenvalues --- 0.21930 0.35101 0.35146 0.35190 0.35221 Eigenvalues --- 0.35251 0.36959 0.38049 0.38413 0.39642 Eigenvalues --- 0.40470 0.44311 0.50288 0.515611000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.21652231D-04. Quartic linear search produced a step of 0.07262. Iteration 1 RMS(Cart)= 0.01685610 RMS(Int)= 0.00035189 Iteration 2 RMS(Cart)= 0.00027947 RMS(Int)= 0.00018584 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 -0.00319 0.00062 -0.00686 -0.00625 2.85182 R2 2.43169 0.00152 -0.00437 0.00398 -0.00040 2.43129 R3 2.07307 0.00032 0.00028 0.00074 0.00102 2.07409 R4 5.64053 0.00032 -0.00626 0.01103 0.00472 5.64524 R5 2.66198 0.00320 0.00020 0.00685 0.00705 2.66903 R6 2.06782 -0.00074 0.00003 -0.00209 -0.00206 2.06576 R7 2.66173 0.00324 0.00019 0.00692 0.00711 2.66884 R8 2.07384 -0.00116 0.00047 -0.00367 -0.00319 2.07064 R9 2.85795 -0.00328 0.00060 -0.00711 -0.00651 2.85144 R10 2.06774 -0.00074 0.00003 -0.00210 -0.00206 2.06567 R11 2.43194 0.00148 -0.00437 0.00393 -0.00045 2.43150 R12 2.07308 0.00029 0.00027 0.00065 0.00092 2.07400 R13 5.64748 0.00044 -0.00634 0.01189 0.00549 5.65297 R14 5.38017 -0.00008 0.00405 0.00722 0.01133 5.39150 R15 5.36167 -0.00025 0.00369 0.00360 0.00734 5.36902 R16 1.42385 -0.00277 -0.00156 -0.00668 -0.00824 1.41562 R17 1.42513 -0.00281 -0.00154 -0.00679 -0.00834 1.41679 A1 1.96829 -0.00010 -0.00408 -0.00068 -0.00483 1.96346 A2 2.11366 -0.00112 -0.00080 -0.00880 -0.00961 2.10405 A3 2.14511 0.00110 0.00314 0.00345 0.00609 2.15120 A4 0.99711 0.00142 0.00240 0.01037 0.01298 1.01009 A5 2.02710 -0.00031 -0.00267 0.00187 -0.00109 2.02601 A6 2.02290 0.00224 -0.00005 0.02040 0.02009 2.04299 A7 2.16383 -0.00146 0.00144 -0.00506 -0.00408 2.15975 A8 2.14877 -0.00011 0.00292 -0.00265 0.00028 2.14905 A9 2.06719 0.00005 -0.00146 0.00131 -0.00016 2.06703 A10 2.06723 0.00006 -0.00145 0.00134 -0.00012 2.06711 A11 2.02609 -0.00026 -0.00269 0.00200 -0.00099 2.02510 A12 2.16422 -0.00149 0.00145 -0.00505 -0.00407 2.16015 A13 2.02339 0.00223 -0.00003 0.02051 0.02021 2.04360 A14 1.96912 -0.00011 -0.00406 -0.00067 -0.00480 1.96432 A15 2.11361 -0.00114 -0.00079 -0.00858 -0.00937 2.10423 A16 2.14450 0.00112 0.00311 0.00340 0.00602 2.15052 A17 1.00361 0.00153 0.00244 0.01171 0.01436 1.01797 A18 2.38080 0.00096 0.00842 0.00236 0.01087 2.39167 A19 2.43716 -0.00104 -0.00491 -0.00562 -0.01051 2.42665 A20 2.44774 -0.00092 -0.00479 -0.00383 -0.00862 2.43913 A21 0.98588 -0.00099 -0.00117 -0.00669 -0.00772 0.97816 A22 2.27606 -0.00017 0.00038 -0.00023 0.00021 2.27627 A23 2.71719 0.00010 -0.00012 -0.00026 -0.00038 2.71681 A24 2.28560 -0.00014 0.00037 -0.00007 0.00035 2.28595 A25 2.72682 0.00012 -0.00010 -0.00012 -0.00022 2.72660 A26 3.27349 -0.00026 0.00355 -0.00636 -0.00281 3.27068 A27 3.26356 -0.00032 0.00349 -0.00707 -0.00360 3.25996 D1 0.25069 -0.00032 0.00706 -0.00610 0.00084 0.25153 D2 3.01722 0.00053 0.00377 0.03702 0.04105 3.05827 D3 -2.54697 -0.00020 0.01254 0.01082 0.02306 -2.52392 D4 0.21956 0.00066 0.00924 0.05395 0.06326 0.28282 D5 -2.91897 -0.00035 0.00498 -0.00245 0.00248 -2.91649 D6 -0.09613 0.00070 0.00325 0.03885 0.04236 -0.05377 D7 -0.12633 -0.00005 -0.00376 0.00277 -0.00108 -0.12741 D8 2.95699 -0.00006 -0.00452 0.00051 -0.00390 2.95309 D9 2.66421 -0.00068 -0.01002 -0.01730 -0.02762 2.63659 D10 -0.53565 -0.00069 -0.01078 -0.01956 -0.03044 -0.56610 D11 -0.39009 0.00012 -0.00774 -0.01145 -0.01884 -0.40893 D12 -0.12640 0.00001 -0.00369 0.00260 -0.00111 -0.12751 D13 3.01510 0.00001 -0.00369 0.00253 -0.00119 3.01391 D14 -2.85933 -0.00183 0.00030 -0.05061 -0.05010 -2.90943 D15 0.28216 -0.00183 0.00029 -0.05068 -0.05017 0.23199 D16 -0.12803 0.00003 -0.00375 0.00289 -0.00089 -0.12892 D17 -2.86073 -0.00184 0.00022 -0.05101 -0.05057 -2.91129 D18 3.01366 0.00003 -0.00374 0.00295 -0.00082 3.01284 D19 0.28096 -0.00184 0.00022 -0.05094 -0.05049 0.23047 D20 0.25305 -0.00033 0.00709 -0.00637 0.00061 0.25365 D21 -2.54498 -0.00020 0.01258 0.01007 0.02235 -2.52264 D22 3.01937 0.00054 0.00381 0.03736 0.04143 3.06080 D23 0.22134 0.00067 0.00930 0.05380 0.06317 0.28450 D24 -2.91525 -0.00035 0.00494 -0.00276 0.00211 -2.91314 D25 -0.09552 0.00070 0.00328 0.03934 0.04291 -0.05262 D26 -0.13056 -0.00003 -0.00380 0.00314 -0.00075 -0.13131 D27 2.96643 -0.00006 -0.00467 -0.00021 -0.00478 2.96165 D28 2.66049 -0.00068 -0.01006 -0.01635 -0.02671 2.63378 D29 -0.52570 -0.00071 -0.01093 -0.01970 -0.03074 -0.55645 D30 -0.38494 0.00015 -0.00773 -0.01047 -0.01787 -0.40281 D31 -3.00253 -0.00003 0.00108 0.00082 0.00161 -3.00092 D32 -3.10102 -0.00019 -0.00082 -0.00569 -0.00653 -3.10755 D33 -2.99564 -0.00005 0.00100 0.00057 0.00129 -2.99435 D34 -3.09932 -0.00018 -0.00076 -0.00533 -0.00611 -3.10543 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.079201 0.001800 NO RMS Displacement 0.016845 0.001200 NO Predicted change in Energy=-5.136661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:26:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499188 -0.064633 -0.527494 2 6 0 0.163997 -0.247480 0.932526 3 6 0 1.212063 0.001059 1.846107 4 6 0 2.542675 0.251916 1.444734 5 6 0 2.836231 0.072106 -0.024387 6 7 0 1.766746 0.005059 -0.736627 7 1 0 0.981730 -0.000691 2.917359 8 1 0 -0.248779 0.331394 -1.226313 9 1 0 -0.894606 -0.235497 1.204923 10 1 0 3.395881 0.239987 2.127947 11 1 0 3.804925 -0.323448 -0.355612 12 1 0 0.970090 0.024374 -3.476137 13 1 0 0.483492 0.045012 -4.045316 14 1 0 3.586114 -0.026285 -2.918626 15 1 0 4.257205 -0.049490 -3.252093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509121 0.000000 3 C 2.479211 1.412389 0.000000 4 C 2.857574 2.483920 1.412288 0.000000 5 C 2.394491 2.856336 2.478249 1.508915 0.000000 6 N 1.286584 2.327800 2.641629 2.328377 1.286693 7 H 3.479073 2.160822 1.095736 2.160783 3.478268 8 H 1.097560 2.272898 3.418033 3.864327 3.321016 9 H 2.230051 1.093154 2.214753 3.479940 3.940174 10 H 3.941446 3.480191 2.214855 1.093107 2.230232 11 H 3.320306 3.862827 3.416988 2.272788 1.097516 12 H 2.987334 4.489989 5.327793 5.171051 3.924199 13 H 3.519565 4.996653 5.936465 5.867171 4.658754 14 H 3.904881 5.156664 5.323490 4.495005 2.991424 15 H 4.641806 5.857012 5.938610 5.009056 3.528744 6 7 8 9 10 6 N 0.000000 7 H 3.737365 0.000000 8 H 2.099673 4.335257 0.000000 9 H 3.303072 2.551120 2.578637 0.000000 10 H 3.303794 2.551318 4.954086 4.414334 0.000000 11 H 2.099348 4.334390 4.197553 4.952636 2.579310 12 H 2.853060 6.393556 2.577132 5.045488 6.110378 13 H 3.549051 6.980629 2.926604 5.435334 6.828558 14 H 2.841162 6.390789 4.206930 6.092970 5.057172 15 H 3.540187 6.985217 4.955072 6.814745 5.456235 11 12 13 14 15 11 H 0.000000 12 H 4.230242 0.000000 13 H 4.978112 0.749112 0.000000 14 H 2.589444 2.675252 3.301633 0.000000 15 H 2.944352 3.295569 3.857336 0.749734 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9927505 3.4311015 2.0530153 Leave Link 202 at Sun Jun 1 18:26:27 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.7356669695 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:26:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:26:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:26:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.994185901748 Leave Link 401 at Sun Jun 1 18:26:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.679720281160 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679720281160 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.044 Goal= None Shift= 0.000 GapD= 0.044 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.05D-04 MaxDP=4.24D-03 OVMax= 1.26D-02 Cycle 2 Pass 0 IDiag 1: E= -249.679813971209 Delta-E= -0.000093690049 Rises=F Damp=T DIIS: error= 8.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.679813971209 IErMin= 2 ErrMin= 8.31D-04 ErrMax= 8.31D-04 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 Coeff-Com: -0.300D+01 0.400D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.298D+01 0.398D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.60D-04 MaxDP=3.58D-03 DE=-9.37D-05 OVMax= 5.01D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680099193631 Delta-E= -0.000285222422 Rises=F Damp=F DIIS: error= 6.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680099193631 IErMin= 3 ErrMin= 6.59D-04 ErrMax= 6.59D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 7.17D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03 Coeff-Com: -0.223D+01 0.294D+01 0.288D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D+01 0.292D+01 0.292D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=2.20D-03 DE=-2.85D-04 OVMax= 3.01D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680121903601 Delta-E= -0.000022709970 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680121903601 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.281D+00 0.353D+00 0.176D+00 0.752D+00 Coeff-En: 0.000D+00 0.000D+00 0.526D-01 0.947D+00 Coeff: -0.281D+00 0.353D+00 0.176D+00 0.752D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=4.58D-04 DE=-2.27D-05 OVMax= 7.12D-04 Cycle 5 Pass 0 IDiag 1: E= -249.680123003792 Delta-E= -0.000001100191 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680123003792 IErMin= 5 ErrMin= 2.71D-05 ErrMax= 2.71D-05 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-01 0.814D-01 0.691D-01 0.352D+00 0.564D+00 Coeff: -0.671D-01 0.814D-01 0.691D-01 0.352D+00 0.564D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=1.06D-04 DE=-1.10D-06 OVMax= 2.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680154028288 Delta-E= -0.000031024496 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680154028288 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 1.22D-05 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=1.06D-04 DE=-3.10D-05 OVMax= 1.08D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680154019690 Delta-E= 0.000000008597 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.680154028288 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D+00 0.410D+00 Coeff: 0.590D+00 0.410D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=1.02D-04 DE= 8.60D-09 OVMax= 1.69D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680154051607 Delta-E= -0.000000031916 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680154051607 IErMin= 1 ErrMin= 1.22D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00 0.352D+00 0.475D+00 Coeff: 0.173D+00 0.352D+00 0.475D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=5.00D-05 DE=-3.19D-08 OVMax= 6.34D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680154065370 Delta-E= -0.000000013763 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680154065370 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.174D+00 0.330D+00 0.516D+00 Coeff: -0.196D-01 0.174D+00 0.330D+00 0.516D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=1.73D-05 DE=-1.38D-08 OVMax= 2.83D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680154067100 Delta-E= -0.000000001730 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680154067100 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-01 0.119D+00 0.226D+00 0.393D+00 0.282D+00 Coeff: -0.197D-01 0.119D+00 0.226D+00 0.393D+00 0.282D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=5.30D-06 DE=-1.73D-09 OVMax= 9.03D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680154067433 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680154067433 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.174D-01 0.192D-01 0.661D-01 0.163D-01 0.885D+00 Coeff: -0.416D-02 0.174D-01 0.192D-01 0.661D-01 0.163D-01 0.885D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.09D-06 DE=-3.34D-10 OVMax= 2.82D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680154067439 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680154067439 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 7.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.422D-02-0.226D-01-0.128D-01-0.527D-01 0.453D+00 Coeff-Com: 0.639D+00 Coeff: 0.424D-03-0.422D-02-0.226D-01-0.128D-01-0.527D-01 0.453D+00 Coeff: 0.639D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=4.10D-07 DE=-6.31D-12 OVMax= 8.38D-07 Cycle 13 Pass 1 IDiag 1: E= -249.680154067441 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680154067441 IErMin= 8 ErrMin= 8.89D-08 ErrMax= 8.89D-08 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 3.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.477D-02-0.176D-01-0.182D-01-0.383D-01 0.651D-01 Coeff-Com: 0.312D+00 0.701D+00 Coeff: 0.102D-02-0.477D-02-0.176D-01-0.182D-01-0.383D-01 0.651D-01 Coeff: 0.312D+00 0.701D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.22D-07 DE=-1.59D-12 OVMax= 3.63D-07 Cycle 14 Pass 1 IDiag 1: E= -249.680154067444 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.680154067444 IErMin= 9 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 6.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.176D-02-0.639D-02-0.706D-02-0.129D-01-0.919D-02 Coeff-Com: 0.740D-01 0.311D+00 0.652D+00 Coeff: 0.442D-03-0.176D-02-0.639D-02-0.706D-02-0.129D-01-0.919D-02 Coeff: 0.740D-01 0.311D+00 0.652D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=5.64D-08 DE=-3.07D-12 OVMax= 1.00D-07 SCF Done: E(RB+HF-LYP) = -249.680154067 A.U. after 14 cycles Convg = 0.3168D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481672187531D+02 PE=-1.011926086766D+03 EE= 2.873430469755D+02 Leave Link 502 at Sun Jun 1 18:26:50 2008, MaxMem= 62914560 cpu: 29.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:26:51 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:26:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:26:58 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.75611693D+00 9.15997465D-03 1.53922297D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385884 -0.000187679 0.001208979 2 6 -0.000729163 0.001124952 -0.003112012 3 6 -0.000589129 0.000002841 0.002720305 4 6 0.001936363 -0.001175063 -0.002611019 5 6 -0.001765991 0.000283565 0.000644634 6 7 0.000247777 -0.000034892 -0.000668469 7 1 0.000097179 -0.000004000 -0.000456668 8 1 -0.000721377 0.000290790 0.000598485 9 1 0.000398461 -0.000910328 0.000873726 10 1 -0.000732233 0.000902879 0.000640964 11 1 0.000432191 -0.000290650 0.000933959 12 1 0.000714975 0.000192738 -0.000319063 13 1 -0.000096278 0.000042755 0.000046337 14 1 -0.000676378 -0.000193003 -0.000526949 15 1 0.000097719 -0.000044906 0.000026791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112012 RMS 0.001011096 Leave Link 716 at Sun Jun 1 18:26:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000998234 RMS 0.000462076 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.24D+00 RLast= 1.81D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00232 0.01044 0.01303 0.01335 Eigenvalues --- 0.01761 0.01769 0.01875 0.01905 0.01983 Eigenvalues --- 0.02277 0.02336 0.04317 0.05355 0.06961 Eigenvalues --- 0.07046 0.11561 0.13608 0.14567 0.15032 Eigenvalues --- 0.15833 0.15862 0.15995 0.16000 0.21269 Eigenvalues --- 0.21959 0.34926 0.35146 0.35177 0.35232 Eigenvalues --- 0.35251 0.37283 0.37894 0.38413 0.39540 Eigenvalues --- 0.40460 0.44311 0.51109 0.515771000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.21568437D-04. Quartic linear search produced a step of 0.43406. Iteration 1 RMS(Cart)= 0.02642808 RMS(Int)= 0.00028753 Iteration 2 RMS(Cart)= 0.00030035 RMS(Int)= 0.00012144 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85182 -0.00096 -0.00271 -0.00141 -0.00414 2.84768 R2 2.43129 -0.00052 -0.00017 -0.00120 -0.00137 2.42992 R3 2.07409 0.00022 0.00044 0.00070 0.00114 2.07523 R4 5.64524 0.00075 0.00205 0.02483 0.02689 5.67213 R5 2.66903 0.00068 0.00306 0.00059 0.00367 2.67269 R6 2.06576 -0.00018 -0.00089 -0.00024 -0.00113 2.06463 R7 2.66884 0.00069 0.00309 0.00059 0.00370 2.67254 R8 2.07064 -0.00047 -0.00139 -0.00121 -0.00260 2.06804 R9 2.85144 -0.00100 -0.00283 -0.00154 -0.00439 2.84705 R10 2.06567 -0.00018 -0.00090 -0.00025 -0.00114 2.06453 R11 2.43150 -0.00051 -0.00019 -0.00110 -0.00129 2.43021 R12 2.07400 0.00021 0.00040 0.00067 0.00107 2.07508 R13 5.65297 0.00088 0.00238 0.02571 0.02810 5.68108 R14 5.39150 -0.00054 0.00492 -0.00357 0.00134 5.39284 R15 5.36902 -0.00072 0.00319 -0.00841 -0.00522 5.36379 R16 1.41562 0.00003 -0.00358 0.00195 -0.00162 1.41399 R17 1.41679 0.00008 -0.00362 0.00215 -0.00146 1.41533 A1 1.96346 0.00045 -0.00210 0.00449 0.00234 1.96580 A2 2.10405 -0.00071 -0.00417 -0.00181 -0.00601 2.09805 A3 2.15120 0.00031 0.00264 0.00268 0.00525 2.15646 A4 1.01009 0.00075 0.00563 0.00618 0.01190 1.02199 A5 2.02601 0.00012 -0.00047 0.00054 -0.00008 2.02593 A6 2.04299 0.00087 0.00872 0.00521 0.01384 2.05683 A7 2.15975 -0.00091 -0.00177 -0.00632 -0.00839 2.15136 A8 2.14905 -0.00084 0.00012 -0.00671 -0.00652 2.14253 A9 2.06703 0.00042 -0.00007 0.00335 0.00325 2.07028 A10 2.06711 0.00042 -0.00005 0.00336 0.00327 2.07038 A11 2.02510 0.00015 -0.00043 0.00057 0.00000 2.02510 A12 2.16015 -0.00094 -0.00177 -0.00641 -0.00849 2.15166 A13 2.04360 0.00086 0.00877 0.00523 0.01391 2.05751 A14 1.96432 0.00043 -0.00208 0.00448 0.00235 1.96668 A15 2.10423 -0.00072 -0.00407 -0.00156 -0.00566 2.09858 A16 2.15052 0.00034 0.00261 0.00252 0.00507 2.15559 A17 1.01797 0.00089 0.00623 0.00810 0.01442 1.03239 A18 2.39167 -0.00039 0.00472 -0.01121 -0.00650 2.38517 A19 2.42665 -0.00035 -0.00456 -0.00386 -0.00851 2.41814 A20 2.43913 -0.00022 -0.00374 -0.00146 -0.00528 2.43384 A21 0.97816 -0.00095 -0.00335 -0.01439 -0.01754 0.96062 A22 2.27627 0.00002 0.00009 0.00025 0.00037 2.27663 A23 2.71681 -0.00011 -0.00016 -0.00127 -0.00144 2.71538 A24 2.28595 0.00005 0.00015 0.00047 0.00066 2.28660 A25 2.72660 -0.00008 -0.00010 -0.00108 -0.00118 2.72542 A26 3.27068 0.00001 -0.00122 -0.00276 -0.00393 3.26675 A27 3.25996 -0.00007 -0.00156 -0.00382 -0.00533 3.25463 D1 0.25153 0.00026 0.00037 0.02193 0.02225 0.27378 D2 3.05827 0.00030 0.01782 0.01894 0.03695 3.09523 D3 -2.52392 0.00004 0.01001 0.00670 0.01664 -2.50728 D4 0.28282 0.00007 0.02746 0.00371 0.03134 0.31416 D5 -2.91649 0.00010 0.00108 0.01869 0.01972 -2.89676 D6 -0.05377 0.00027 0.01839 0.01617 0.03482 -0.01895 D7 -0.12741 -0.00016 -0.00047 -0.01116 -0.01161 -0.13902 D8 2.95309 -0.00022 -0.00169 -0.02528 -0.02681 2.92628 D9 2.63659 -0.00017 -0.01199 0.00347 -0.00854 2.62805 D10 -0.56610 -0.00023 -0.01321 -0.01065 -0.02373 -0.58983 D11 -0.40893 0.00019 -0.00818 0.01416 0.00601 -0.40292 D12 -0.12751 -0.00010 -0.00048 -0.01042 -0.01085 -0.13836 D13 3.01391 -0.00009 -0.00051 -0.01033 -0.01079 3.00312 D14 -2.90943 -0.00053 -0.02174 -0.00978 -0.03126 -2.94069 D15 0.23199 -0.00053 -0.02178 -0.00969 -0.03120 0.20079 D16 -0.12892 -0.00009 -0.00039 -0.01047 -0.01081 -0.13973 D17 -2.91129 -0.00053 -0.02195 -0.00973 -0.03140 -2.94270 D18 3.01284 -0.00009 -0.00036 -0.01056 -0.01087 3.00197 D19 0.23047 -0.00053 -0.02192 -0.00982 -0.03146 0.19901 D20 0.25365 0.00026 0.00026 0.02179 0.02201 0.27566 D21 -2.52264 0.00004 0.00970 0.00630 0.01593 -2.50671 D22 3.06080 0.00029 0.01798 0.01868 0.03685 3.09765 D23 0.28450 0.00008 0.02742 0.00319 0.03077 0.31527 D24 -2.91314 0.00009 0.00091 0.01869 0.01956 -2.89359 D25 -0.05262 0.00026 0.01862 0.01626 0.03519 -0.01743 D26 -0.13131 -0.00014 -0.00033 -0.01062 -0.01093 -0.14224 D27 2.96165 -0.00021 -0.00207 -0.02580 -0.02770 2.93395 D28 2.63378 -0.00018 -0.01159 0.00438 -0.00724 2.62654 D29 -0.55645 -0.00025 -0.01334 -0.01080 -0.02401 -0.58045 D30 -0.40281 0.00022 -0.00776 0.01535 0.00760 -0.39521 D31 -3.00092 -0.00002 0.00070 0.00706 0.00785 -2.99307 D32 -3.10755 -0.00025 -0.00283 -0.02368 -0.02673 -3.13428 D33 -2.99435 -0.00003 0.00056 0.00710 0.00771 -2.98664 D34 -3.10543 -0.00025 -0.00265 -0.02294 -0.02578 -3.13121 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.098169 0.001800 NO RMS Displacement 0.026474 0.001200 NO Predicted change in Energy=-1.758831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:27:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502127 -0.063814 -0.524662 2 6 0 0.168118 -0.261737 0.931394 3 6 0 1.211111 0.000989 1.849798 4 6 0 2.539609 0.266074 1.443698 5 6 0 2.834615 0.071312 -0.020837 6 7 0 1.768480 0.004947 -0.736918 7 1 0 0.980380 -0.000832 2.919557 8 1 0 -0.251724 0.337822 -1.214849 9 1 0 -0.886923 -0.287446 1.214064 10 1 0 3.384303 0.291899 2.136076 11 1 0 3.805681 -0.329186 -0.340867 12 1 0 0.994198 0.057108 -3.483145 13 1 0 0.512015 0.084275 -4.054672 14 1 0 3.563838 -0.058971 -2.934440 15 1 0 4.231124 -0.089056 -3.273208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506928 0.000000 3 C 2.478895 1.414329 0.000000 4 C 2.852123 2.482945 1.414247 0.000000 5 C 2.390105 2.850943 2.477901 1.506594 0.000000 6 N 1.285859 2.327133 2.646088 2.327642 1.286009 7 H 3.477834 2.163477 1.094359 2.163468 3.476969 8 H 1.098162 2.267619 3.412536 3.855459 3.319967 9 H 2.236658 1.092554 2.211131 3.478540 3.937454 10 H 3.938654 3.478738 2.211187 1.092502 2.236759 11 H 3.319289 3.854227 3.411719 2.267585 1.098083 12 H 3.001563 4.502468 5.337648 5.167760 3.921085 13 H 3.533130 5.009875 5.946297 5.863128 4.654725 14 H 3.896298 5.149437 5.331778 4.508081 3.006297 15 H 4.632556 5.849489 5.947587 5.023599 3.543144 6 7 8 9 10 6 N 0.000000 7 H 3.740447 0.000000 8 H 2.102486 4.327364 0.000000 9 H 3.308020 2.545128 2.587288 0.000000 10 H 3.308673 2.545266 4.944846 4.407848 0.000000 11 H 2.102068 4.326720 4.203722 4.943692 2.588156 12 H 2.853768 6.402979 2.603130 5.071598 6.110922 13 H 3.548590 6.990456 2.951640 5.463954 6.827775 14 H 2.838397 6.398978 4.203921 6.088643 5.085811 15 H 3.536413 6.994673 4.951262 6.809507 5.488405 11 12 13 14 15 11 H 0.000000 12 H 4.234096 0.000000 13 H 4.981119 0.748253 0.000000 14 H 2.618803 2.630133 3.254085 0.000000 15 H 2.972758 3.247018 3.804275 0.748959 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0167075 3.4164880 2.0548737 Leave Link 202 at Sun Jun 1 18:27:06 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.7779568494 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:27:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5950. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:27:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:27:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.994297372437 Leave Link 401 at Sun Jun 1 18:27:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.679864596250 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679864596250 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.042 Goal= None Shift= 0.000 GapD= 0.042 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.97D-04 MaxDP=4.76D-03 OVMax= 1.30D-02 Cycle 2 Pass 0 IDiag 1: E= -249.679973810611 Delta-E= -0.000109214361 Rises=F Damp=T DIIS: error= 9.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.679973810611 IErMin= 2 ErrMin= 9.33D-04 ErrMax= 9.33D-04 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.33D-03 Coeff-Com: -0.287D+01 0.387D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.284D+01 0.384D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=4.09D-03 DE=-1.09D-04 OVMax= 3.44D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680280186063 Delta-E= -0.000306375452 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680280186063 IErMin= 2 ErrMin= 9.33D-04 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 7.79D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.226D+01 0.294D+01 0.315D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D+01 0.291D+01 0.323D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=4.09D-03 DE=-3.06D-04 OVMax= 5.99D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680342662167 Delta-E= -0.000062476104 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680342662167 IErMin= 4 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 6.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.546D+00 0.695D+00 0.228D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.545D+00 0.693D+00 0.228D+00 0.623D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=5.13D-04 DE=-6.25D-05 OVMax= 1.20D-03 Cycle 5 Pass 0 IDiag 1: E= -249.680347342892 Delta-E= -0.000004680725 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680347342892 IErMin= 5 ErrMin= 5.85D-05 ErrMax= 5.85D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 4.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.243D-01 0.891D-01 0.248D+00 0.662D+00 Coeff: -0.237D-01 0.243D-01 0.891D-01 0.248D+00 0.662D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=1.16D-04 DE=-4.68D-06 OVMax= 2.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680379790098 Delta-E= -0.000032447206 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680379790098 IErMin= 1 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=1.16D-04 DE=-3.24D-05 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680379702788 Delta-E= 0.000000087310 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.680379790098 IErMin= 1 ErrMin= 2.18D-05 ErrMax= 4.29D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D+00 0.332D+00 Coeff: 0.668D+00 0.332D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=1.89D-04 DE= 8.73D-08 OVMax= 2.82D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680379833872 Delta-E= -0.000000131084 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680379833872 IErMin= 3 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D+00 0.258D+00 0.495D+00 Coeff: 0.246D+00 0.258D+00 0.495D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.78D-05 DE=-1.31D-07 OVMax= 6.28D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680379849597 Delta-E= -0.000000015725 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680379849597 IErMin= 4 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.105D+00 0.343D+00 0.583D+00 Coeff: -0.299D-01 0.105D+00 0.343D+00 0.583D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.96D-07 MaxDP=1.87D-05 DE=-1.57D-08 OVMax= 3.14D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680379852629 Delta-E= -0.000000003032 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680379852629 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.711D-01 0.215D+00 0.393D+00 0.345D+00 Coeff: -0.237D-01 0.711D-01 0.215D+00 0.393D+00 0.345D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=4.30D-06 DE=-3.03D-09 OVMax= 8.98D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680379852809 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680379852809 IErMin= 6 ErrMin= 6.45D-07 ErrMax= 6.45D-07 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.685D-02-0.300D-01-0.260D-02 0.194D+00 0.836D+00 Coeff: -0.372D-02 0.685D-02-0.300D-01-0.260D-02 0.194D+00 0.836D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.13D-06 DE=-1.80D-10 OVMax= 5.49D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680379852869 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680379852869 IErMin= 7 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.265D-02-0.369D-01-0.376D-01-0.975D-02 0.196D+00 Coeff-Com: 0.890D+00 Coeff: 0.170D-02-0.265D-02-0.369D-01-0.376D-01-0.975D-02 0.196D+00 Coeff: 0.890D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=8.92D-07 DE=-6.01D-11 OVMax= 1.63D-06 Cycle 13 Pass 1 IDiag 1: E= -249.680379852877 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680379852877 IErMin= 8 ErrMin= 4.68D-08 ErrMax= 4.68D-08 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 7.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.147D-02-0.153D-01-0.170D-01-0.153D-01 0.299D-01 Coeff-Com: 0.380D+00 0.638D+00 Coeff: 0.106D-02-0.147D-02-0.153D-01-0.170D-01-0.153D-01 0.299D-01 Coeff: 0.380D+00 0.638D+00 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=1.60D-07 DE=-7.67D-12 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -249.680379853 A.U. after 13 cycles Convg = 0.9034D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481760007979D+02 PE=-1.012031576147D+03 EE= 2.873972386470D+02 Leave Link 502 at Sun Jun 1 18:27:27 2008, MaxMem= 62914560 cpu: 27.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5950. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:27:29 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:27:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:27:38 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.76049531D+00 8.93018782D-03 1.54056611D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339303 -0.000561025 0.000450449 2 6 -0.000450634 -0.000264357 0.000088706 3 6 -0.000026063 0.000004244 0.000137295 4 6 0.000331947 0.000200083 0.000235029 5 6 -0.000490645 0.000667895 0.000317039 6 7 0.000449339 -0.000027569 -0.001505516 7 1 0.000004006 -0.000001217 -0.000029468 8 1 -0.000051671 0.000127649 0.000369230 9 1 -0.000108341 0.000105625 -0.000010271 10 1 0.000101987 -0.000111674 0.000039799 11 1 -0.000073666 -0.000138914 0.000478135 12 1 0.001103060 0.000169281 0.000300625 13 1 -0.000580955 0.000072200 -0.000490946 14 1 -0.001353154 -0.000161475 -0.000067495 15 1 0.000805488 -0.000080744 -0.000312611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505516 RMS 0.000456713 Leave Link 716 at Sun Jun 1 18:27:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000870764 RMS 0.000281511 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.28D+00 RLast= 1.47D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00232 0.00802 0.01302 0.01343 Eigenvalues --- 0.01751 0.01780 0.01861 0.01900 0.01983 Eigenvalues --- 0.02284 0.02416 0.04261 0.05328 0.06182 Eigenvalues --- 0.07070 0.11423 0.14547 0.14715 0.15123 Eigenvalues --- 0.15857 0.15869 0.16000 0.16011 0.21275 Eigenvalues --- 0.22151 0.35072 0.35146 0.35222 0.35251 Eigenvalues --- 0.35308 0.37282 0.38388 0.38519 0.40407 Eigenvalues --- 0.40869 0.44311 0.51098 0.515491000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.19136628D-05. Quartic linear search produced a step of 0.41491. Iteration 1 RMS(Cart)= 0.02080932 RMS(Int)= 0.00016473 Iteration 2 RMS(Cart)= 0.00013665 RMS(Int)= 0.00008953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84768 0.00024 -0.00172 -0.00043 -0.00217 2.84551 R2 2.42992 -0.00007 -0.00057 0.00156 0.00100 2.43093 R3 2.07523 -0.00015 0.00047 -0.00068 -0.00021 2.07502 R4 5.67213 0.00073 0.01116 0.01728 0.02846 5.70059 R5 2.67269 0.00025 0.00152 0.00115 0.00267 2.67536 R6 2.06463 0.00010 -0.00047 0.00020 -0.00027 2.06436 R7 2.67254 0.00026 0.00154 0.00116 0.00270 2.67524 R8 2.06804 -0.00003 -0.00108 -0.00021 -0.00129 2.06675 R9 2.84705 0.00023 -0.00182 -0.00048 -0.00231 2.84474 R10 2.06453 0.00010 -0.00047 0.00021 -0.00026 2.06427 R11 2.43021 -0.00007 -0.00054 0.00159 0.00108 2.43128 R12 2.07508 -0.00015 0.00044 -0.00069 -0.00025 2.07483 R13 5.68108 0.00087 0.01166 0.01789 0.02957 5.71065 R14 5.39284 -0.00058 0.00056 -0.00286 -0.00233 5.39051 R15 5.36379 -0.00079 -0.00217 -0.00861 -0.01080 5.35299 R16 1.41399 0.00075 -0.00067 0.00169 0.00102 1.41501 R17 1.41533 0.00086 -0.00061 0.00202 0.00142 1.41674 A1 1.96580 0.00042 0.00097 0.00469 0.00563 1.97142 A2 2.09805 -0.00029 -0.00249 -0.00235 -0.00483 2.09322 A3 2.15646 -0.00014 0.00218 -0.00240 -0.00022 2.15624 A4 1.02199 0.00034 0.00494 0.00303 0.00807 1.03006 A5 2.02593 -0.00016 -0.00003 -0.00132 -0.00139 2.02454 A6 2.05683 0.00006 0.00574 0.00045 0.00622 2.06305 A7 2.15136 0.00009 -0.00348 0.00040 -0.00314 2.14821 A8 2.14253 -0.00003 -0.00271 0.00025 -0.00247 2.14006 A9 2.07028 0.00001 0.00135 -0.00014 0.00122 2.07149 A10 2.07038 0.00002 0.00136 -0.00011 0.00125 2.07163 A11 2.02510 -0.00012 0.00000 -0.00120 -0.00124 2.02386 A12 2.15166 0.00007 -0.00352 0.00036 -0.00323 2.14842 A13 2.05751 0.00004 0.00577 0.00044 0.00624 2.06374 A14 1.96668 0.00038 0.00098 0.00461 0.00555 1.97222 A15 2.09858 -0.00031 -0.00235 -0.00212 -0.00445 2.09412 A16 2.15559 -0.00009 0.00210 -0.00244 -0.00033 2.15526 A17 1.03239 0.00051 0.00598 0.00526 0.01134 1.04373 A18 2.38517 -0.00047 -0.00270 -0.00740 -0.01013 2.37504 A19 2.41814 -0.00024 -0.00353 -0.00388 -0.00753 2.41061 A20 2.43384 -0.00009 -0.00219 -0.00130 -0.00359 2.43025 A21 0.96062 -0.00077 -0.00728 -0.01094 -0.01797 0.94265 A22 2.27663 -0.00006 0.00015 -0.00029 -0.00010 2.27653 A23 2.71538 -0.00011 -0.00060 -0.00109 -0.00170 2.71368 A24 2.28660 -0.00003 0.00027 -0.00006 0.00026 2.28687 A25 2.72542 -0.00008 -0.00049 -0.00087 -0.00138 2.72404 A26 3.26675 -0.00015 -0.00163 -0.00673 -0.00823 3.25852 A27 3.25463 -0.00026 -0.00221 -0.00790 -0.00998 3.24465 D1 0.27378 0.00000 0.00923 0.00138 0.01059 0.28438 D2 3.09523 -0.00003 0.01533 -0.00003 0.01533 3.11055 D3 -2.50728 0.00004 0.00690 0.00197 0.00890 -2.49838 D4 0.31416 0.00001 0.01300 0.00056 0.01363 0.32779 D5 -2.89676 0.00007 0.00818 0.00781 0.01600 -2.88077 D6 -0.01895 -0.00001 0.01445 0.00333 0.01794 -0.00101 D7 -0.13902 -0.00002 -0.00482 -0.00101 -0.00581 -0.14483 D8 2.92628 -0.00014 -0.01112 -0.00871 -0.01964 2.90664 D9 2.62805 -0.00009 -0.00354 -0.00153 -0.00508 2.62297 D10 -0.58983 -0.00021 -0.00985 -0.00923 -0.01891 -0.60875 D11 -0.40292 0.00009 0.00249 0.00669 0.00915 -0.39378 D12 -0.13836 0.00005 -0.00450 -0.00025 -0.00470 -0.14306 D13 3.00312 0.00005 -0.00448 -0.00030 -0.00473 2.99839 D14 -2.94069 0.00009 -0.01297 0.00125 -0.01160 -2.95229 D15 0.20079 0.00009 -0.01295 0.00120 -0.01163 0.18917 D16 -0.13973 0.00005 -0.00448 -0.00015 -0.00459 -0.14432 D17 -2.94270 0.00009 -0.01303 0.00114 -0.01176 -2.95446 D18 3.00197 0.00005 -0.00451 -0.00010 -0.00456 2.99741 D19 0.19901 0.00009 -0.01305 0.00119 -0.01174 0.18727 D20 0.27566 -0.00001 0.00913 0.00116 0.01027 0.28593 D21 -2.50671 0.00004 0.00661 0.00145 0.00808 -2.49863 D22 3.09765 -0.00004 0.01529 -0.00005 0.01525 3.11289 D23 0.31527 0.00002 0.01277 0.00024 0.01306 0.32833 D24 -2.89359 0.00006 0.00811 0.00762 0.01576 -2.87783 D25 -0.01743 -0.00002 0.01460 0.00359 0.01839 0.00096 D26 -0.14224 0.00000 -0.00453 -0.00050 -0.00503 -0.14727 D27 2.93395 -0.00013 -0.01149 -0.00944 -0.02073 2.91322 D28 2.62654 -0.00010 -0.00300 -0.00065 -0.00367 2.62287 D29 -0.58045 -0.00023 -0.00996 -0.00959 -0.01937 -0.59983 D30 -0.39521 0.00013 0.00315 0.00789 0.01098 -0.38424 D31 -2.99307 0.00015 0.00326 0.01061 0.01405 -2.97902 D32 -3.13428 -0.00020 -0.01109 -0.00796 -0.01931 3.12960 D33 -2.98664 0.00014 0.00320 0.01050 0.01384 -2.97280 D34 -3.13121 -0.00020 -0.01070 -0.00726 -0.01819 3.13379 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.058880 0.001800 NO RMS Displacement 0.020842 0.001200 NO Predicted change in Energy=-6.276660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:27:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505152 -0.068122 -0.520594 2 6 0 0.170246 -0.273106 0.933089 3 6 0 1.209978 0.000901 1.854067 4 6 0 2.537232 0.277271 1.446446 5 6 0 2.832990 0.075649 -0.015751 6 7 0 1.770874 0.004832 -0.738372 7 1 0 0.978508 -0.000895 2.922966 8 1 0 -0.252613 0.334028 -1.206006 9 1 0 -0.883172 -0.317572 1.218917 10 1 0 3.377907 0.321974 2.142522 11 1 0 3.806349 -0.324597 -0.328601 12 1 0 1.019852 0.082157 -3.489182 13 1 0 0.541154 0.115063 -4.064035 14 1 0 3.538934 -0.083987 -2.949743 15 1 0 4.203562 -0.120214 -3.294736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505781 0.000000 3 C 2.478015 1.415741 0.000000 4 C 2.849191 2.483762 1.415675 0.000000 5 C 2.386286 2.848180 2.477089 1.505372 0.000000 6 N 1.286390 2.330889 2.652425 2.331300 1.286579 7 H 3.476592 2.164947 1.093676 2.164972 3.475776 8 H 1.098054 2.263438 3.407960 3.849929 3.317289 9 H 2.239547 1.092412 2.210456 3.479191 3.935592 10 H 3.936634 3.479359 2.210477 1.092362 2.239588 11 H 3.316706 3.849124 3.407510 2.263558 1.097952 12 H 3.016622 4.517136 5.347247 5.167295 3.918192 13 H 3.548355 5.025883 5.956869 5.863109 4.652168 14 H 3.886495 5.143949 5.339272 4.523316 3.021944 15 H 4.623506 5.845128 5.957044 5.041176 3.559294 6 7 8 9 10 6 N 0.000000 7 H 3.746101 0.000000 8 H 2.102748 4.321602 0.000000 9 H 3.313440 2.543603 2.588907 0.000000 10 H 3.314014 2.543708 4.938974 4.406683 0.000000 11 H 2.102283 4.321360 4.204616 4.938265 2.589993 12 H 2.852536 6.412819 2.625928 5.093867 6.110157 13 H 3.547449 7.001636 2.974280 5.488667 6.827250 14 H 2.832681 6.407136 4.194184 6.081719 5.110958 15 H 3.531091 7.005357 4.942329 6.803446 5.517337 11 12 13 14 15 11 H 0.000000 12 H 4.233117 0.000000 13 H 4.980790 0.748793 0.000000 14 H 2.645711 2.581544 3.204365 0.000000 15 H 2.999585 3.196055 3.749721 0.749709 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0378084 3.3995368 2.0543626 Leave Link 202 at Sun Jun 1 18:27:43 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.7208684305 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:27:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5951. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:27:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:27:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.994156860981 Leave Link 401 at Sun Jun 1 18:27:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.680238319894 DIIS: error= 9.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680238319894 IErMin= 1 ErrMin= 9.59D-04 ErrMax= 9.59D-04 EMaxC= 1.00D-01 BMatC= 5.87D-05 BMatP= 5.87D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=3.13D-03 OVMax= 7.13D-03 Cycle 2 Pass 0 IDiag 1: E= -249.680428956180 Delta-E= -0.000190636286 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680428956180 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 5.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: -0.524D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.523D-01 0.105D+01 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=1.29D-03 DE=-1.91D-04 OVMax= 1.46D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680426496673 Delta-E= 0.000002459507 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.680428956180 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 3.99D-04 EMaxC= 1.00D-01 BMatC= 8.07D-06 BMatP= 2.84D-06 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: -0.520D-01 0.700D+00 0.352D+00 Coeff-En: 0.000D+00 0.612D+00 0.388D+00 Coeff: -0.173D-01 0.641D+00 0.376D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.61D-05 MaxDP=1.78D-03 DE= 2.46D-06 OVMax= 2.53D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680432579420 Delta-E= -0.000006082746 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680432579420 IErMin= 2 ErrMin= 1.74D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 2.84D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.258D-01 0.227D+00 0.352D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.304D+00 0.696D+00 Coeff: -0.257D-01 0.227D+00 0.352D+00 0.447D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=4.95D-04 DE=-6.08D-06 OVMax= 7.64D-04 Cycle 5 Pass 0 IDiag 1: E= -249.680435394694 Delta-E= -0.000002815275 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680435394694 IErMin= 5 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02 0.146D-01 0.163D+00 0.202D+00 0.625D+00 Coeff: -0.521D-02 0.146D-01 0.163D+00 0.202D+00 0.625D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=1.22D-04 DE=-2.82D-06 OVMax= 1.88D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680469083432 Delta-E= -0.000033688737 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680469083432 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.01D-06 MaxDP=1.22D-04 DE=-3.37D-05 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680469037191 Delta-E= 0.000000046241 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.680469083432 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D+00 0.338D+00 Coeff: 0.662D+00 0.338D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=1.63D-04 DE= 4.62D-08 OVMax= 2.38D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680469116849 Delta-E= -0.000000079659 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680469116849 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00 0.271D+00 0.554D+00 Coeff: 0.175D+00 0.271D+00 0.554D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=4.17D-05 DE=-7.97D-08 OVMax= 5.48D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680469129312 Delta-E= -0.000000012463 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680469129312 IErMin= 4 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.124D+00 0.369D+00 0.530D+00 Coeff: -0.224D-01 0.124D+00 0.369D+00 0.530D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.81D-05 DE=-1.25D-08 OVMax= 2.32D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680469131641 Delta-E= -0.000000002329 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680469131641 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.584D-01 0.147D+00 0.251D+00 0.559D+00 Coeff: -0.152D-01 0.584D-01 0.147D+00 0.251D+00 0.559D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.63D-06 DE=-2.33D-09 OVMax= 8.58D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680469131718 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680469131718 IErMin= 6 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 7.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.220D-01 0.285D-01 0.752D-01 0.297D+00 0.584D+00 Coeff: -0.653D-02 0.220D-01 0.285D-01 0.752D-01 0.297D+00 0.584D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=1.60D-06 DE=-7.76D-11 OVMax= 3.09D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680469131735 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680469131735 IErMin= 7 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.181D-02-0.388D-01-0.346D-01 0.440D-01 0.507D+00 Coeff-Com: 0.523D+00 Coeff: 0.756D-03-0.181D-02-0.388D-01-0.346D-01 0.440D-01 0.507D+00 Coeff: 0.523D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=8.32D-07 DE=-1.65D-11 OVMax= 1.70D-06 Cycle 13 Pass 1 IDiag 1: E= -249.680469131748 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680469131748 IErMin= 8 ErrMin= 9.05D-08 ErrMax= 9.05D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.250D-02-0.180D-01-0.195D-01-0.183D-01 0.504D-01 Coeff-Com: 0.184D+00 0.823D+00 Coeff: 0.112D-02-0.250D-02-0.180D-01-0.195D-01-0.183D-01 0.504D-01 Coeff: 0.184D+00 0.823D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=3.09D-07 DE=-1.34D-11 OVMax= 4.90D-07 Cycle 14 Pass 1 IDiag 1: E= -249.680469131748 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.680469131748 IErMin= 9 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 6.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.111D-02-0.725D-02-0.811D-02-0.983D-02 0.134D-02 Coeff-Com: 0.689D-01 0.380D+00 0.576D+00 Coeff: 0.501D-03-0.111D-02-0.725D-02-0.811D-02-0.983D-02 0.134D-02 Coeff: 0.689D-01 0.380D+00 0.576D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=3.93D-08 DE= 1.71D-13 OVMax= 6.01D-08 SCF Done: E(RB+HF-LYP) = -249.680469132 A.U. after 14 cycles Convg = 0.2404D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481724139816D+02 PE=-1.011936523253D+03 EE= 2.873627717095D+02 Leave Link 502 at Sun Jun 1 18:28:11 2008, MaxMem= 62914560 cpu: 29.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5951. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:28:12 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:28:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:28:19 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.76642955D+00 8.62353225D-03 1.54042427D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056873 -0.000417833 -0.000465487 2 6 0.000518058 -0.000476915 0.001499575 3 6 0.000249895 0.000010432 -0.001114438 4 6 -0.001149143 0.000411378 0.001154798 5 6 0.000144103 0.000537417 -0.000444324 6 7 0.000186526 -0.000031735 -0.000156944 7 1 -0.000050781 -0.000002281 0.000228028 8 1 0.000039430 -0.000029158 0.000055209 9 1 -0.000231832 0.000391399 -0.000355874 10 1 0.000361189 -0.000403835 -0.000225691 11 1 -0.000026993 0.000010477 0.000187098 12 1 0.000873956 0.000180873 0.000213121 13 1 -0.000474050 0.000073072 -0.000325977 14 1 -0.001150011 -0.000169653 -0.000032017 15 1 0.000652776 -0.000083637 -0.000217077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499575 RMS 0.000508136 Leave Link 716 at Sun Jun 1 18:28:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000728748 RMS 0.000264613 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.42D+00 RLast= 9.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00232 0.00558 0.01303 0.01341 Eigenvalues --- 0.01717 0.01747 0.01858 0.01895 0.01983 Eigenvalues --- 0.02289 0.02634 0.03849 0.05126 0.05380 Eigenvalues --- 0.07108 0.11242 0.14656 0.15148 0.15766 Eigenvalues --- 0.15834 0.15873 0.16000 0.17296 0.21284 Eigenvalues --- 0.22155 0.35145 0.35211 0.35232 0.35251 Eigenvalues --- 0.35317 0.37261 0.38405 0.39138 0.40379 Eigenvalues --- 0.41177 0.44311 0.51503 0.517081000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74925587D-05. Quartic linear search produced a step of 0.73009. Iteration 1 RMS(Cart)= 0.02546319 RMS(Int)= 0.00027231 Iteration 2 RMS(Cart)= 0.00019956 RMS(Int)= 0.00014857 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84551 0.00058 -0.00158 0.00130 -0.00030 2.84521 R2 2.43093 -0.00024 0.00073 -0.00047 0.00029 2.43121 R3 2.07502 -0.00007 -0.00015 0.00009 -0.00006 2.07496 R4 5.70059 0.00038 0.02078 0.00930 0.03011 5.73070 R5 2.67536 -0.00051 0.00195 -0.00106 0.00088 2.67624 R6 2.06436 0.00011 -0.00020 0.00014 -0.00005 2.06431 R7 2.67524 -0.00051 0.00197 -0.00108 0.00088 2.67612 R8 2.06675 0.00023 -0.00094 0.00061 -0.00033 2.06642 R9 2.84474 0.00060 -0.00169 0.00131 -0.00039 2.84435 R10 2.06427 0.00012 -0.00019 0.00015 -0.00004 2.06423 R11 2.43128 -0.00025 0.00079 -0.00043 0.00040 2.43168 R12 2.07483 -0.00008 -0.00018 0.00005 -0.00013 2.07470 R13 5.71065 0.00054 0.02159 0.00957 0.03118 5.74183 R14 5.39051 -0.00031 -0.00170 -0.00093 -0.00266 5.38785 R15 5.35299 -0.00055 -0.00789 -0.00893 -0.01685 5.33615 R16 1.41501 0.00056 0.00075 0.00076 0.00150 1.41652 R17 1.41674 0.00068 0.00103 0.00114 0.00218 1.41892 A1 1.97142 0.00002 0.00411 0.00058 0.00469 1.97611 A2 2.09322 0.00006 -0.00353 -0.00044 -0.00395 2.08926 A3 2.15624 -0.00011 -0.00016 0.00067 0.00046 2.15670 A4 1.03006 0.00010 0.00589 0.00095 0.00703 1.03709 A5 2.02454 -0.00003 -0.00102 -0.00052 -0.00156 2.02298 A6 2.06305 -0.00037 0.00454 -0.00217 0.00240 2.06545 A7 2.14821 0.00037 -0.00229 0.00148 -0.00085 2.14737 A8 2.14006 0.00013 -0.00180 0.00032 -0.00149 2.13857 A9 2.07149 -0.00007 0.00089 -0.00017 0.00073 2.07222 A10 2.07163 -0.00007 0.00091 -0.00015 0.00077 2.07239 A11 2.02386 0.00001 -0.00091 -0.00045 -0.00137 2.02249 A12 2.14842 0.00035 -0.00236 0.00144 -0.00096 2.14746 A13 2.06374 -0.00039 0.00455 -0.00222 0.00236 2.06611 A14 1.97222 -0.00003 0.00405 0.00054 0.00458 1.97681 A15 2.09412 0.00003 -0.00325 -0.00022 -0.00345 2.09067 A16 2.15526 -0.00005 -0.00024 0.00057 0.00029 2.15554 A17 1.04373 0.00031 0.00828 0.00394 0.01241 1.05614 A18 2.37504 -0.00006 -0.00739 -0.00140 -0.00882 2.36622 A19 2.41061 -0.00044 -0.00550 -0.00681 -0.01252 2.39809 A20 2.43025 -0.00027 -0.00262 -0.00348 -0.00629 2.42397 A21 0.94265 -0.00073 -0.01312 -0.00939 -0.02204 0.92061 A22 2.27653 -0.00007 -0.00007 -0.00051 -0.00053 2.27600 A23 2.71368 -0.00014 -0.00124 -0.00127 -0.00253 2.71115 A24 2.28687 -0.00003 0.00019 -0.00025 0.00003 2.28690 A25 2.72404 -0.00011 -0.00101 -0.00097 -0.00202 2.72202 A26 3.25852 -0.00028 -0.00601 -0.00698 -0.01274 3.24578 A27 3.24465 -0.00040 -0.00728 -0.00848 -0.01547 3.22918 D1 0.28438 -0.00008 0.00773 0.00244 0.01014 0.29452 D2 3.11055 -0.00012 0.01119 -0.00117 0.00996 3.12051 D3 -2.49838 0.00002 0.00650 0.00004 0.00662 -2.49177 D4 0.32779 -0.00002 0.00995 -0.00357 0.00643 0.33423 D5 -2.88077 0.00010 0.01168 0.00970 0.02146 -2.85930 D6 -0.00101 -0.00006 0.01310 0.00268 0.01600 0.01499 D7 -0.14483 0.00007 -0.00424 -0.00143 -0.00566 -0.15049 D8 2.90664 -0.00005 -0.01434 -0.00989 -0.02387 2.88277 D9 2.62297 0.00000 -0.00371 0.00080 -0.00297 2.62000 D10 -0.60875 -0.00012 -0.01381 -0.00765 -0.02118 -0.62992 D11 -0.39378 0.00014 0.00668 0.01030 0.01693 -0.37684 D12 -0.14306 0.00007 -0.00343 -0.00108 -0.00447 -0.14753 D13 2.99839 0.00007 -0.00345 -0.00098 -0.00437 2.99402 D14 -2.95229 0.00026 -0.00847 0.00347 -0.00491 -2.95720 D15 0.18917 0.00026 -0.00849 0.00357 -0.00482 0.18435 D16 -0.14432 0.00007 -0.00335 -0.00096 -0.00424 -0.14856 D17 -2.95446 0.00027 -0.00859 0.00369 -0.00479 -2.95925 D18 2.99741 0.00007 -0.00333 -0.00106 -0.00434 2.99308 D19 0.18727 0.00027 -0.00857 0.00359 -0.00488 0.18239 D20 0.28593 -0.00009 0.00750 0.00216 0.00961 0.29554 D21 -2.49863 0.00003 0.00590 -0.00047 0.00550 -2.49313 D22 3.11289 -0.00013 0.01113 -0.00154 0.00951 3.12241 D23 0.32833 -0.00002 0.00954 -0.00417 0.00540 0.33373 D24 -2.87783 0.00009 0.01151 0.00947 0.02112 -2.85671 D25 0.00096 -0.00007 0.01343 0.00269 0.01638 0.01734 D26 -0.14727 0.00008 -0.00367 -0.00083 -0.00449 -0.15176 D27 2.91322 -0.00005 -0.01514 -0.01081 -0.02557 2.88765 D28 2.62287 -0.00002 -0.00268 0.00172 -0.00103 2.62184 D29 -0.59983 -0.00015 -0.01414 -0.00826 -0.02210 -0.62193 D30 -0.38424 0.00020 0.00801 0.01168 0.01959 -0.36464 D31 -2.97902 0.00016 0.01026 0.01141 0.02197 -2.95705 D32 3.12960 -0.00023 -0.01410 -0.00979 -0.02433 3.10527 D33 -2.97280 0.00014 0.01010 0.01123 0.02154 -2.95126 D34 3.13379 -0.00023 -0.01328 -0.00885 -0.02251 3.11128 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.076624 0.001800 NO RMS Displacement 0.025476 0.001200 NO Predicted change in Energy=-5.051350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:28:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509509 -0.075952 -0.516583 2 6 0 0.173857 -0.287811 0.935777 3 6 0 1.208696 0.000816 1.858511 4 6 0 2.533284 0.291814 1.450779 5 6 0 2.831841 0.083693 -0.009726 6 7 0 1.774208 0.004748 -0.738431 7 1 0 0.975866 -0.001075 2.926937 8 1 0 -0.253209 0.322033 -1.198876 9 1 0 -0.878822 -0.348294 1.221276 10 1 0 3.371513 0.352394 2.148570 11 1 0 3.809444 -0.311320 -0.315670 12 1 0 1.051444 0.114170 -3.494257 13 1 0 0.576679 0.154918 -4.072894 14 1 0 3.505692 -0.115990 -2.965771 15 1 0 4.166951 -0.160762 -3.318651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505622 0.000000 3 C 2.477061 1.416205 0.000000 4 C 2.846301 2.483563 1.416142 0.000000 5 C 2.382355 2.845499 2.476243 1.505166 0.000000 6 N 1.286542 2.334456 2.657805 2.334790 1.286791 7 H 3.475763 2.165676 1.093502 2.165729 3.475028 8 H 1.098023 2.260761 3.404110 3.845274 3.314878 9 H 2.240935 1.092383 2.210357 3.479206 3.933319 10 H 3.934157 3.479329 2.210321 1.092341 2.240912 11 H 3.314413 3.845018 3.404171 2.261127 1.097882 12 H 3.032554 4.533977 5.356278 5.165345 3.913144 13 H 3.564430 5.044310 5.966973 5.861570 4.647597 14 H 3.870044 5.133490 5.344486 4.540682 3.038445 15 H 4.608216 5.836188 5.964930 5.061734 3.576487 6 7 8 9 10 6 N 0.000000 7 H 3.751308 0.000000 8 H 2.103116 4.317101 0.000000 9 H 3.317176 2.543561 2.588024 0.000000 10 H 3.317682 2.543605 4.934058 4.406380 0.000000 11 H 2.102573 4.317397 4.205513 4.933904 2.589358 12 H 2.851129 6.422673 2.648415 5.116254 6.105814 13 H 3.546162 7.012939 2.996101 5.513614 6.823247 14 H 2.823767 6.413832 4.176497 6.067066 5.137496 15 H 3.522804 7.015404 4.925886 6.790135 5.548563 11 12 13 14 15 11 H 0.000000 12 H 4.229778 0.000000 13 H 4.978442 0.749588 0.000000 14 H 2.674595 2.521033 3.142965 0.000000 15 H 3.027933 3.132540 3.682199 0.750861 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0643012 3.3813856 2.0547161 Leave Link 202 at Sun Jun 1 18:28:24 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.6902880986 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:28:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5948. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:28:27 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:28:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993940672519 Leave Link 401 at Sun Jun 1 18:28:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.680260235054 DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680260235054 IErMin= 1 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D-01 BMatC= 8.03D-05 BMatP= 8.03D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.16D-04 MaxDP=3.68D-03 OVMax= 6.40D-03 Cycle 2 Pass 0 IDiag 1: E= -249.680316288096 Delta-E= -0.000056053042 Rises=F Damp=T DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680316288096 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 4.82D-05 BMatP= 8.03D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.322D+01 0.422D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.319D+01 0.419D+01 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.19D-03 DE=-5.61D-05 OVMax= 1.56D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680490425670 Delta-E= -0.000174137573 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680490425670 IErMin= 3 ErrMin= 5.22D-04 ErrMax= 5.22D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 4.82D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.231D+01 0.300D+01 0.311D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D+01 0.298D+01 0.315D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.96D-03 DE=-1.74D-04 OVMax= 2.82D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680504148589 Delta-E= -0.000013722919 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680504148589 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.686D+00 0.884D+00 0.241D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.125D+00 0.875D+00 Coeff: -0.685D+00 0.883D+00 0.241D+00 0.561D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.78D-04 DE=-1.37D-05 OVMax= 9.65D-04 Cycle 5 Pass 0 IDiag 1: E= -249.680505530266 Delta-E= -0.000001381678 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680505530266 IErMin= 5 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-01 0.801D-01 0.980D-01 0.227D+00 0.659D+00 Coeff: -0.642D-01 0.801D-01 0.980D-01 0.227D+00 0.659D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=5.47D-05 DE=-1.38D-06 OVMax= 1.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680540280978 Delta-E= -0.000034750712 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680540280978 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=5.47D-05 DE=-3.48D-05 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680540265211 Delta-E= 0.000000015767 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.680540280978 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D+00 0.356D+00 Coeff: 0.644D+00 0.356D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=1.30D-04 DE= 1.58D-08 OVMax= 1.91D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680540306015 Delta-E= -0.000000040804 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680540306015 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-01 0.311D+00 0.619D+00 Coeff: 0.692D-01 0.311D+00 0.619D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.88D-05 DE=-4.08D-08 OVMax= 4.63D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680540316188 Delta-E= -0.000000010173 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680540316188 IErMin= 4 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.175D+00 0.410D+00 0.442D+00 Coeff: -0.265D-01 0.175D+00 0.410D+00 0.442D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=1.39D-05 DE=-1.02D-08 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680540317880 Delta-E= -0.000000001691 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680540317880 IErMin= 5 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-02 0.466D-01 0.729D-01 0.111D+00 0.778D+00 Coeff: -0.857D-02 0.466D-01 0.729D-01 0.111D+00 0.778D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=1.81D-06 DE=-1.69D-09 OVMax= 5.02D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680540317902 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680540317902 IErMin= 6 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.105D-01-0.122D-01 0.144D-01 0.493D+00 0.497D+00 Coeff: -0.184D-02 0.105D-01-0.122D-01 0.144D-01 0.493D+00 0.497D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=9.98D-07 DE=-2.23D-11 OVMax= 1.96D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680540317914 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680540317914 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.244D-02-0.300D-01-0.166D-01 0.148D+00 0.373D+00 Coeff-Com: 0.527D+00 Coeff: 0.559D-03-0.244D-02-0.300D-01-0.166D-01 0.148D+00 0.373D+00 Coeff: 0.527D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=4.46D-07 DE=-1.23D-11 OVMax= 9.01D-07 Cycle 13 Pass 1 IDiag 1: E= -249.680540317918 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680540317918 IErMin= 8 ErrMin= 6.50D-08 ErrMax= 6.50D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 3.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.424D-02-0.190D-01-0.158D-01-0.227D-01 0.105D+00 Coeff-Com: 0.303D+00 0.653D+00 Coeff: 0.107D-02-0.424D-02-0.190D-01-0.158D-01-0.227D-01 0.105D+00 Coeff: 0.303D+00 0.653D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.33D-07 DE=-3.87D-12 OVMax= 4.30D-07 Cycle 14 Pass 1 IDiag 1: E= -249.680540317916 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.680540317918 IErMin= 9 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-03-0.175D-02-0.704D-02-0.642D-02-0.190D-01 0.271D-01 Coeff-Com: 0.958D-01 0.298D+00 0.613D+00 Coeff: 0.449D-03-0.175D-02-0.704D-02-0.642D-02-0.190D-01 0.271D-01 Coeff: 0.958D-01 0.298D+00 0.613D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=3.02D-08 DE= 1.82D-12 OVMax= 5.72D-08 SCF Done: E(RB+HF-LYP) = -249.680540318 A.U. after 14 cycles Convg = 0.2193D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481702532609D+02 PE=-1.011893299957D+03 EE= 2.873522182796D+02 Leave Link 502 at Sun Jun 1 18:28:47 2008, MaxMem= 62914560 cpu: 29.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5948. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:28:49 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:28:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:28:55 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.77545180D+00 8.00371706D-03 1.54246959D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634516 -0.000629459 -0.001008927 2 6 0.000857225 -0.000183191 0.001722136 3 6 0.000293035 0.000012063 -0.001304448 4 6 -0.001561712 0.000103657 0.001221841 5 6 0.000987964 0.000762874 -0.000684415 6 7 0.000026151 -0.000029810 0.000845602 7 1 -0.000054280 0.000000525 0.000235380 8 1 0.000164294 -0.000115065 -0.000162470 9 1 -0.000219706 0.000426893 -0.000436120 10 1 0.000386502 -0.000440312 -0.000305415 11 1 -0.000048313 0.000089140 -0.000013037 12 1 0.000438172 0.000215187 -0.000072270 13 1 -0.000232931 0.000061546 0.000039417 14 1 -0.000698074 -0.000199922 -0.000086794 15 1 0.000296189 -0.000074126 0.000009519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722136 RMS 0.000595317 Leave Link 716 at Sun Jun 1 18:28:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000640266 RMS 0.000264127 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.41D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00217 0.00232 0.00413 0.01305 0.01341 Eigenvalues --- 0.01554 0.01746 0.01859 0.01889 0.01983 Eigenvalues --- 0.02292 0.02511 0.03257 0.05225 0.05818 Eigenvalues --- 0.07272 0.11316 0.14703 0.15080 0.15154 Eigenvalues --- 0.15831 0.15869 0.16000 0.18163 0.21301 Eigenvalues --- 0.22522 0.35022 0.35146 0.35236 0.35249 Eigenvalues --- 0.35251 0.37355 0.37877 0.38403 0.40352 Eigenvalues --- 0.41771 0.44311 0.51307 0.514631000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.71846102D-05. Quartic linear search produced a step of 0.78754. Iteration 1 RMS(Cart)= 0.02915262 RMS(Int)= 0.00041532 Iteration 2 RMS(Cart)= 0.00030089 RMS(Int)= 0.00024994 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84521 0.00052 -0.00024 0.00091 0.00063 2.84584 R2 2.43121 0.00004 0.00023 0.00046 0.00071 2.43193 R3 2.07496 -0.00005 -0.00005 -0.00016 -0.00021 2.07476 R4 5.73070 -0.00001 0.02371 0.00547 0.02923 5.75993 R5 2.67624 -0.00064 0.00069 -0.00091 -0.00023 2.67601 R6 2.06431 0.00007 -0.00004 0.00013 0.00009 2.06440 R7 2.67612 -0.00064 0.00070 -0.00092 -0.00022 2.67590 R8 2.06642 0.00024 -0.00026 0.00040 0.00014 2.06656 R9 2.84435 0.00055 -0.00031 0.00091 0.00058 2.84493 R10 2.06423 0.00008 -0.00003 0.00014 0.00011 2.06434 R11 2.43168 0.00002 0.00031 0.00049 0.00086 2.43254 R12 2.07470 -0.00007 -0.00010 -0.00023 -0.00033 2.07436 R13 5.74183 0.00018 0.02456 0.00521 0.02981 5.77164 R14 5.38785 0.00002 -0.00209 0.00044 -0.00171 5.38615 R15 5.33615 -0.00030 -0.01327 -0.01123 -0.02454 5.31161 R16 1.41652 0.00012 0.00118 0.00034 0.00153 1.41804 R17 1.41892 0.00026 0.00171 0.00085 0.00256 1.42149 A1 1.97611 -0.00034 0.00369 0.00010 0.00383 1.97994 A2 2.08926 0.00035 -0.00311 -0.00009 -0.00318 2.08608 A3 2.15670 -0.00008 0.00036 0.00000 0.00022 2.15692 A4 1.03709 -0.00014 0.00554 -0.00175 0.00411 1.04120 A5 2.02298 0.00010 -0.00123 0.00026 -0.00100 2.02198 A6 2.06545 -0.00052 0.00189 -0.00263 -0.00069 2.06477 A7 2.14737 0.00040 -0.00067 0.00155 0.00084 2.14820 A8 2.13857 0.00024 -0.00117 0.00068 -0.00048 2.13809 A9 2.07222 -0.00012 0.00057 -0.00036 0.00020 2.07243 A10 2.07239 -0.00012 0.00060 -0.00032 0.00027 2.07267 A11 2.02249 0.00014 -0.00108 0.00038 -0.00072 2.02177 A12 2.14746 0.00038 -0.00076 0.00153 0.00071 2.14817 A13 2.06611 -0.00054 0.00186 -0.00269 -0.00078 2.06532 A14 1.97681 -0.00040 0.00361 0.00003 0.00365 1.98045 A15 2.09067 0.00031 -0.00272 0.00022 -0.00246 2.08821 A16 2.15554 0.00001 0.00023 -0.00008 0.00001 2.15555 A17 1.05614 0.00012 0.00978 0.00245 0.01257 1.06872 A18 2.36622 0.00036 -0.00695 0.00000 -0.00700 2.35922 A19 2.39809 -0.00056 -0.00986 -0.00720 -0.01740 2.38070 A20 2.42397 -0.00035 -0.00495 -0.00266 -0.00790 2.41606 A21 0.92061 -0.00049 -0.01736 -0.00679 -0.02325 0.89736 A22 2.27600 -0.00014 -0.00042 -0.00107 -0.00140 2.27460 A23 2.71115 -0.00014 -0.00199 -0.00153 -0.00353 2.70762 A24 2.28690 -0.00009 0.00003 -0.00074 -0.00056 2.28634 A25 2.72202 -0.00010 -0.00159 -0.00111 -0.00276 2.71926 A26 3.24578 -0.00041 -0.01004 -0.00943 -0.01911 3.22667 A27 3.22918 -0.00056 -0.01219 -0.01137 -0.02311 3.20607 D1 0.29452 -0.00025 0.00799 -0.00312 0.00481 0.29933 D2 3.12051 -0.00022 0.00784 -0.00545 0.00224 3.12275 D3 -2.49177 -0.00004 0.00521 -0.00315 0.00223 -2.48953 D4 0.33423 -0.00001 0.00507 -0.00548 -0.00034 0.33389 D5 -2.85930 0.00008 0.01690 0.00876 0.02586 -2.83344 D6 0.01499 -0.00007 0.01260 0.00101 0.01397 0.02896 D7 -0.15049 0.00017 -0.00446 0.00142 -0.00300 -0.15349 D8 2.88277 0.00003 -0.01880 -0.00730 -0.02544 2.85733 D9 2.62000 0.00004 -0.00234 0.00143 -0.00106 2.61894 D10 -0.62992 -0.00010 -0.01668 -0.00729 -0.02350 -0.65342 D11 -0.37684 0.00017 0.01334 0.01180 0.02514 -0.35171 D12 -0.14753 0.00010 -0.00352 0.00150 -0.00197 -0.14950 D13 2.99402 0.00010 -0.00344 0.00153 -0.00186 2.99216 D14 -2.95720 0.00025 -0.00387 0.00480 0.00106 -2.95614 D15 0.18435 0.00025 -0.00379 0.00482 0.00117 0.18552 D16 -0.14856 0.00010 -0.00334 0.00178 -0.00148 -0.15004 D17 -2.95925 0.00025 -0.00377 0.00498 0.00137 -2.95788 D18 2.99308 0.00010 -0.00341 0.00176 -0.00159 2.99149 D19 0.18239 0.00025 -0.00384 0.00496 0.00126 0.18364 D20 0.29554 -0.00026 0.00757 -0.00351 0.00398 0.29953 D21 -2.49313 -0.00003 0.00433 -0.00394 0.00053 -2.49260 D22 3.12241 -0.00023 0.00749 -0.00574 0.00157 3.12398 D23 0.33373 0.00000 0.00425 -0.00617 -0.00187 0.33186 D24 -2.85671 0.00006 0.01664 0.00835 0.02535 -2.83136 D25 0.01734 -0.00008 0.01290 0.00115 0.01448 0.03182 D26 -0.15176 0.00018 -0.00354 0.00208 -0.00143 -0.15319 D27 2.88765 0.00003 -0.02013 -0.00864 -0.02809 2.85957 D28 2.62184 0.00000 -0.00081 0.00260 0.00164 2.62348 D29 -0.62193 -0.00014 -0.01741 -0.00812 -0.02502 -0.64695 D30 -0.36464 0.00023 0.01543 0.01360 0.02893 -0.33571 D31 -2.95705 0.00019 0.01730 0.01446 0.03216 -2.92489 D32 3.10527 -0.00026 -0.01916 -0.00850 -0.02837 3.07691 D33 -2.95126 0.00017 0.01697 0.01407 0.03125 -2.92001 D34 3.11128 -0.00025 -0.01773 -0.00731 -0.02562 3.08566 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.093344 0.001800 NO RMS Displacement 0.029125 0.001200 NO Predicted change in Energy=-4.909816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:28:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515329 -0.088760 -0.513567 2 6 0 0.178554 -0.303937 0.938391 3 6 0 1.207339 0.000678 1.862570 4 6 0 2.528675 0.307641 1.456405 5 6 0 2.832194 0.096911 -0.003019 6 7 0 1.779148 0.004721 -0.737589 7 1 0 0.972317 -0.001311 2.930593 8 1 0 -0.252640 0.299716 -1.195276 9 1 0 -0.874284 -0.376566 1.220639 10 1 0 3.365524 0.380081 2.154815 11 1 0 3.815827 -0.286975 -0.303113 12 1 0 1.085240 0.152356 -3.498111 13 1 0 0.614047 0.203170 -4.079910 14 1 0 3.466222 -0.154185 -2.980136 15 1 0 4.123464 -0.210157 -3.341703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505955 0.000000 3 C 2.476470 1.416085 0.000000 4 C 2.844554 2.483030 1.416024 0.000000 5 C 2.379705 2.844070 2.475850 1.505473 0.000000 6 N 1.286920 2.337965 2.662294 2.338196 1.287244 7 H 3.475446 2.165759 1.093578 2.165856 3.474891 8 H 1.097914 2.258951 3.401673 3.842809 3.313428 9 H 2.240832 1.092432 2.210779 3.479060 3.931857 10 H 3.932389 3.479130 2.210682 1.092401 2.240730 11 H 3.313135 3.843354 3.402518 2.259697 1.097706 12 H 3.048022 4.551135 5.364216 5.162833 3.907761 13 H 3.579633 5.062623 5.975455 5.858967 4.642468 14 H 3.846558 5.117230 5.345871 4.557979 3.054222 15 H 4.586036 5.821539 5.969312 5.082647 3.592838 6 7 8 9 10 6 N 0.000000 7 H 3.755871 0.000000 8 H 2.103488 4.314386 0.000000 9 H 3.319750 2.544542 2.584655 0.000000 10 H 3.320163 2.544549 4.931599 4.406946 0.000000 11 H 2.102835 4.315554 4.206255 4.932239 2.586338 12 H 2.850226 6.431532 2.667337 5.136739 6.099765 13 H 3.545131 7.022629 3.013566 5.535977 6.817164 14 H 2.810781 6.417137 4.149901 6.044498 5.163652 15 H 3.510470 7.022467 4.900755 6.769058 5.579835 11 12 13 14 15 11 H 0.000000 12 H 4.225770 0.000000 13 H 4.975524 0.750396 0.000000 14 H 2.703019 2.455879 3.077679 0.000000 15 H 3.055090 3.063770 3.609959 0.752218 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0905967 3.3641037 2.0554725 Leave Link 202 at Sun Jun 1 18:29:00 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.6588935562 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:29:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5947. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:29:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:29:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993733397723 Leave Link 401 at Sun Jun 1 18:29:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125939 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309972. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 59319960 LenX= 59319960 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.680253548295 DIIS: error= 1.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680253548295 IErMin= 1 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 GapD= 0.038 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.46D-04 MaxDP=4.36D-03 OVMax= 6.11D-03 Cycle 2 Pass 0 IDiag 1: E= -249.680328227211 Delta-E= -0.000074678916 Rises=F Damp=T DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680328227211 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.332D+01 0.432D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.328D+01 0.428D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=3.68D-03 DE=-7.47D-05 OVMax= 2.18D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680576819908 Delta-E= -0.000248592698 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680576819908 IErMin= 3 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 6.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+01 0.137D+01 0.689D+00 Coeff: -0.106D+01 0.137D+01 0.689D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=2.67D-04 DE=-2.49D-04 OVMax= 1.48D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680577246498 Delta-E= -0.000000426590 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680577246498 IErMin= 3 ErrMin= 5.37D-05 ErrMax= 7.48D-05 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D+00 0.563D+00 0.461D+00 0.413D+00 Coeff: -0.437D+00 0.563D+00 0.461D+00 0.413D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=3.30D-04 DE=-4.27D-07 OVMax= 5.12D-04 Cycle 5 Pass 0 IDiag 1: E= -249.680577529133 Delta-E= -0.000000282635 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680577529133 IErMin= 5 ErrMin= 4.08D-05 ErrMax= 4.08D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.128D+00 0.237D+00 0.364D+00 0.371D+00 Coeff: -0.101D+00 0.128D+00 0.237D+00 0.364D+00 0.371D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=1.18D-04 DE=-2.83D-07 OVMax= 1.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680611481636 Delta-E= -0.000033952503 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680611481636 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=1.18D-04 DE=-3.40D-05 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680611497154 Delta-E= -0.000000015517 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680611497154 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D+00 0.521D+00 Coeff: 0.479D+00 0.521D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=7.70D-05 DE=-1.55D-08 OVMax= 1.13D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680611497865 Delta-E= -0.000000000712 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680611497865 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-01 0.496D+00 0.463D+00 Coeff: 0.410D-01 0.496D+00 0.463D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=4.63D-05 DE=-7.12D-10 OVMax= 6.20D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680611510724 Delta-E= -0.000000012859 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680611510724 IErMin= 4 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.298D+00 0.316D+00 0.409D+00 Coeff: -0.239D-01 0.298D+00 0.316D+00 0.409D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=1.13D-05 DE=-1.29D-08 OVMax= 2.01D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680611512137 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680611512137 IErMin= 5 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.174D+00 0.177D+00 0.272D+00 0.394D+00 Coeff: -0.165D-01 0.174D+00 0.177D+00 0.272D+00 0.394D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.36D-06 DE=-1.41D-09 OVMax= 4.95D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680611512189 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680611512189 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-02 0.298D-01 0.152D-01 0.805D-01 0.278D+00 0.600D+00 Coeff: -0.376D-02 0.298D-01 0.152D-01 0.805D-01 0.278D+00 0.600D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=9.32D-07 DE=-5.25D-11 OVMax= 2.02D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680611512202 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680611512202 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.719D-02-0.176D-01 0.830D-02 0.935D-02 0.189D+00 Coeff-Com: 0.818D+00 Coeff: 0.455D-03-0.719D-02-0.176D-01 0.830D-02 0.935D-02 0.189D+00 Coeff: 0.818D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=3.75D-07 DE=-1.30D-11 OVMax= 7.86D-07 Cycle 13 Pass 1 IDiag 1: E= -249.680611512206 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680611512206 IErMin= 8 ErrMin= 4.39D-08 ErrMax= 4.39D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-03-0.856D-02-0.125D-01-0.673D-02-0.495D-01 0.283D-02 Coeff-Com: 0.376D+00 0.698D+00 Coeff: 0.908D-03-0.856D-02-0.125D-01-0.673D-02-0.495D-01 0.283D-02 Coeff: 0.376D+00 0.698D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=1.56D-07 DE=-3.58D-12 OVMax= 2.23D-07 SCF Done: E(RB+HF-LYP) = -249.680611512 A.U. after 13 cycles Convg = 0.8170D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481663656132D+02 PE=-1.011845176700D+03 EE= 2.873393060183D+02 Leave Link 502 at Sun Jun 1 18:29:21 2008, MaxMem= 62914560 cpu: 27.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5947. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:29:23 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:29:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:29:29 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.79002538D+00 6.77196625D-03 1.54278613D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023280 -0.000806676 -0.001252023 2 6 0.000970601 0.000270658 0.001210292 3 6 0.000232535 0.000015729 -0.001004490 4 6 -0.001459722 -0.000364699 0.000701405 5 6 0.001422073 0.000965521 -0.000756960 6 7 -0.000124055 -0.000035996 0.001890134 7 1 -0.000041502 0.000001015 0.000171964 8 1 0.000235393 -0.000138684 -0.000367169 9 1 -0.000116986 0.000287308 -0.000340169 10 1 0.000253786 -0.000303477 -0.000261176 11 1 -0.000021965 0.000102601 -0.000156460 12 1 -0.000095903 0.000277735 -0.000451087 13 1 0.000045417 0.000037770 0.000489786 14 1 -0.000167300 -0.000254224 -0.000164799 15 1 -0.000109090 -0.000054580 0.000290751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890134 RMS 0.000635028 Leave Link 716 at Sun Jun 1 18:29:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000752464 RMS 0.000292925 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.45D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00232 0.00311 0.01287 0.01323 Eigenvalues --- 0.01356 0.01747 0.01863 0.01884 0.01983 Eigenvalues --- 0.02287 0.02322 0.03079 0.05243 0.06592 Eigenvalues --- 0.08190 0.11608 0.13643 0.14790 0.15130 Eigenvalues --- 0.15837 0.15867 0.16000 0.18029 0.21323 Eigenvalues --- 0.23257 0.34954 0.35146 0.35231 0.35251 Eigenvalues --- 0.35269 0.37290 0.37953 0.38408 0.40333 Eigenvalues --- 0.44310 0.44897 0.51354 0.516931000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.99440830D-05. Quartic linear search produced a step of 1.01664. Iteration 1 RMS(Cart)= 0.04199349 RMS(Int)= 0.00090106 Iteration 2 RMS(Cart)= 0.00072585 RMS(Int)= 0.00053879 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00053879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84584 0.00016 0.00064 0.00072 0.00126 2.84710 R2 2.43193 0.00019 0.00073 -0.00014 0.00058 2.43251 R3 2.07476 0.00001 -0.00021 0.00000 -0.00020 2.07455 R4 5.75993 -0.00046 0.02972 0.00232 0.03217 5.79209 R5 2.67601 -0.00058 -0.00023 -0.00091 -0.00112 2.67489 R6 2.06440 0.00001 0.00009 0.00011 0.00020 2.06460 R7 2.67590 -0.00058 -0.00023 -0.00094 -0.00113 2.67477 R8 2.06656 0.00018 0.00015 0.00042 0.00057 2.06713 R9 2.84493 0.00019 0.00059 0.00070 0.00122 2.84616 R10 2.06434 0.00001 0.00011 0.00012 0.00023 2.06457 R11 2.43254 0.00016 0.00087 -0.00008 0.00085 2.43339 R12 2.07436 -0.00001 -0.00034 -0.00011 -0.00045 2.07392 R13 5.77164 -0.00022 0.03031 0.00097 0.03139 5.80303 R14 5.38615 0.00041 -0.00174 0.00347 0.00162 5.38777 R15 5.31161 -0.00002 -0.02495 -0.01574 -0.04080 5.27080 R16 1.41804 -0.00041 0.00155 -0.00025 0.00131 1.41935 R17 1.42149 -0.00023 0.00261 0.00056 0.00316 1.42465 A1 1.97994 -0.00062 0.00389 -0.00126 0.00277 1.98272 A2 2.08608 0.00054 -0.00323 0.00025 -0.00292 2.08316 A3 2.15692 -0.00002 0.00023 0.00085 0.00072 2.15764 A4 1.04120 -0.00041 0.00418 -0.00414 0.00072 1.04192 A5 2.02198 0.00021 -0.00102 0.00039 -0.00072 2.02126 A6 2.06477 -0.00045 -0.00070 -0.00252 -0.00311 2.06165 A7 2.14820 0.00026 0.00085 0.00132 0.00207 2.15027 A8 2.13809 0.00021 -0.00049 0.00074 0.00034 2.13843 A9 2.07243 -0.00011 0.00021 -0.00039 -0.00023 2.07220 A10 2.07267 -0.00010 0.00028 -0.00034 -0.00011 2.07256 A11 2.02177 0.00026 -0.00073 0.00052 -0.00026 2.02152 A12 2.14817 0.00024 0.00072 0.00128 0.00187 2.15005 A13 2.06532 -0.00048 -0.00080 -0.00261 -0.00330 2.06202 A14 1.98045 -0.00068 0.00371 -0.00132 0.00246 1.98291 A15 2.08821 0.00048 -0.00250 0.00072 -0.00167 2.08654 A16 2.15555 0.00009 0.00001 0.00067 0.00033 2.15588 A17 1.06872 -0.00005 0.01278 0.00251 0.01607 1.08479 A18 2.35922 0.00075 -0.00711 0.00237 -0.00485 2.35437 A19 2.38070 -0.00065 -0.01769 -0.01001 -0.02841 2.35229 A20 2.41606 -0.00036 -0.00804 -0.00296 -0.01161 2.40445 A21 0.89736 -0.00017 -0.02363 -0.00494 -0.02620 0.87116 A22 2.27460 -0.00021 -0.00142 -0.00172 -0.00296 2.27164 A23 2.70762 -0.00016 -0.00359 -0.00223 -0.00584 2.70177 A24 2.28634 -0.00015 -0.00057 -0.00125 -0.00147 2.28487 A25 2.71926 -0.00011 -0.00281 -0.00158 -0.00449 2.71476 A26 3.22667 -0.00046 -0.01942 -0.01204 -0.03089 3.19578 A27 3.20607 -0.00064 -0.02350 -0.01493 -0.03758 3.16849 D1 0.29933 -0.00037 0.00489 -0.00317 0.00159 0.30092 D2 3.12275 -0.00025 0.00227 -0.00548 -0.00355 3.11920 D3 -2.48953 -0.00009 0.00227 -0.00290 -0.00022 -2.48975 D4 0.33389 0.00002 -0.00034 -0.00521 -0.00536 0.32853 D5 -2.83344 0.00008 0.02629 0.01361 0.04035 -2.79310 D6 0.02896 -0.00003 0.01420 0.00381 0.01875 0.04771 D7 -0.15349 0.00022 -0.00305 0.00130 -0.00166 -0.15515 D8 2.85733 0.00005 -0.02586 -0.01109 -0.03553 2.82180 D9 2.61894 0.00006 -0.00107 0.00086 -0.00057 2.61837 D10 -0.65342 -0.00011 -0.02389 -0.01153 -0.03444 -0.68787 D11 -0.35171 0.00019 0.02555 0.01576 0.04147 -0.31024 D12 -0.14950 0.00010 -0.00200 0.00138 -0.00058 -0.15008 D13 2.99216 0.00010 -0.00189 0.00149 -0.00031 2.99185 D14 -2.95614 0.00013 0.00108 0.00460 0.00592 -2.95021 D15 0.18552 0.00013 0.00119 0.00470 0.00619 0.19171 D16 -0.15004 0.00011 -0.00150 0.00172 0.00036 -0.14968 D17 -2.95788 0.00014 0.00139 0.00494 0.00666 -2.95122 D18 2.99149 0.00011 -0.00162 0.00162 0.00010 2.99158 D19 0.18364 0.00013 0.00128 0.00483 0.00640 0.19004 D20 0.29953 -0.00037 0.00405 -0.00371 0.00016 0.29968 D21 -2.49260 -0.00008 0.00054 -0.00403 -0.00315 -2.49575 D22 3.12398 -0.00026 0.00160 -0.00602 -0.00480 3.11918 D23 0.33186 0.00003 -0.00190 -0.00634 -0.00811 0.32375 D24 -2.83136 0.00006 0.02577 0.01309 0.03977 -2.79159 D25 0.03182 -0.00004 0.01472 0.00399 0.01962 0.05144 D26 -0.15319 0.00023 -0.00145 0.00230 0.00089 -0.15230 D27 2.85957 0.00005 -0.02855 -0.01331 -0.04038 2.81919 D28 2.62348 0.00001 0.00167 0.00262 0.00392 2.62740 D29 -0.64695 -0.00017 -0.02543 -0.01299 -0.03735 -0.68430 D30 -0.33571 0.00026 0.02941 0.01840 0.04769 -0.28802 D31 -2.92489 0.00021 0.03270 0.02053 0.05383 -2.87106 D32 3.07691 -0.00030 -0.02884 -0.01323 -0.04341 3.03350 D33 -2.92001 0.00017 0.03177 0.01974 0.05163 -2.86838 D34 3.08566 -0.00028 -0.02605 -0.01121 -0.03832 3.04733 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.146020 0.001800 NO RMS Displacement 0.041921 0.001200 NO Predicted change in Energy=-6.436001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:29:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525342 -0.110579 -0.512333 2 6 0 0.186706 -0.327284 0.939654 3 6 0 1.205870 0.000352 1.865709 4 6 0 2.522178 0.330444 1.463456 5 6 0 2.834875 0.119857 0.005281 6 7 0 1.787814 0.004977 -0.735409 7 1 0 0.966924 -0.001992 2.933168 8 1 0 -0.249248 0.260572 -1.196025 9 1 0 -0.866915 -0.413856 1.215387 10 1 0 3.357413 0.416044 2.162502 11 1 0 3.827849 -0.243799 -0.288309 12 1 0 1.125407 0.211021 -3.500810 13 1 0 0.657303 0.277990 -4.084355 14 1 0 3.412009 -0.212935 -2.992415 15 1 0 4.063427 -0.287427 -3.364513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506619 0.000000 3 C 2.475986 1.415493 0.000000 4 C 2.843519 2.482218 1.415428 0.000000 5 C 2.378017 2.843552 2.475708 1.506120 0.000000 6 N 1.287227 2.340893 2.665426 2.340988 1.287694 7 H 3.475379 2.165330 1.093877 2.165498 3.475141 8 H 1.097806 2.257600 3.399898 3.841683 3.312816 9 H 2.239502 1.092538 2.211544 3.478718 3.930961 10 H 3.930992 3.478689 2.211339 1.092524 2.239280 11 H 3.312776 3.843538 3.402084 2.259029 1.097469 12 H 3.065045 4.570410 5.371255 5.158407 3.901700 13 H 3.595517 5.082174 5.981746 5.853095 4.635942 14 H 3.807116 5.086927 5.339842 4.576226 3.070833 15 H 4.547994 5.792790 5.966882 5.105536 3.609811 6 7 8 9 10 6 N 0.000000 7 H 3.759303 0.000000 8 H 2.104072 4.312569 0.000000 9 H 3.320935 2.546247 2.579007 0.000000 10 H 3.321220 2.546196 4.930708 4.408028 0.000000 11 H 2.103219 4.315237 4.207263 4.932629 2.581313 12 H 2.851084 6.439453 2.684057 5.157744 6.090729 13 H 3.545143 7.029928 3.027307 5.557802 6.806826 14 H 2.789188 6.413694 4.105609 6.004595 5.193434 15 H 3.489427 7.023574 4.858169 6.730508 5.616157 11 12 13 14 15 11 H 0.000000 12 H 4.222584 0.000000 13 H 4.973389 0.751087 0.000000 14 H 2.736067 2.380494 3.003623 0.000000 15 H 3.085520 2.983117 3.526975 0.753891 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1188025 3.3468975 2.0583143 Leave Link 202 at Sun Jun 1 18:29:34 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.6535605137 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:29:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5950. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:29:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:29:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993574000866 Leave Link 401 at Sun Jun 1 18:29:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125793 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309826. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 59320106 LenX= 59320106 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.679897934462 DIIS: error= 2.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679897934462 IErMin= 1 ErrMin= 2.67D-03 ErrMax= 2.67D-03 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.037 Goal= None Shift= 0.000 GapD= 0.037 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.26D-04 MaxDP=7.69D-03 OVMax= 1.02D-02 Cycle 2 Pass 0 IDiag 1: E= -249.680077764161 Delta-E= -0.000179829698 Rises=F Damp=T DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680077764161 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: -0.331D+01 0.431D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.324D+01 0.424D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=6.50D-03 DE=-1.80D-04 OVMax= 3.19D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680661943675 Delta-E= -0.000584179514 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680661943675 IErMin= 3 ErrMin= 4.83D-04 ErrMax= 4.83D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 Coeff-Com: -0.226D+01 0.293D+01 0.329D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.225D+01 0.292D+01 0.332D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.83D-03 DE=-5.84D-04 OVMax= 2.58D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680674772927 Delta-E= -0.000012829252 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680674772927 IErMin= 4 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.591D+00 0.762D+00 0.263D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: -0.590D+00 0.760D+00 0.263D+00 0.566D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=6.20D-04 DE=-1.28D-05 OVMax= 8.93D-04 Cycle 5 Pass 0 IDiag 1: E= -249.680676739596 Delta-E= -0.000001966669 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680676739596 IErMin= 5 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D+00 0.168D+00 0.122D+00 0.320D+00 0.521D+00 Coeff: -0.131D+00 0.168D+00 0.122D+00 0.320D+00 0.521D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.31D-04 DE=-1.97D-06 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.680706063175 Delta-E= -0.000029323580 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680706063175 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.31D-04 DE=-2.93D-05 OVMax= 1.61D-04 Cycle 7 Pass 1 IDiag 1: E= -249.680706073368 Delta-E= -0.000000010192 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680706073368 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D+00 0.472D+00 Coeff: 0.528D+00 0.472D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=6.32D-05 DE=-1.02D-08 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680706087694 Delta-E= -0.000000014326 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680706087694 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.377D+00 0.506D+00 Coeff: 0.117D+00 0.377D+00 0.506D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=4.53D-05 DE=-1.43D-08 OVMax= 6.56D-05 Cycle 9 Pass 1 IDiag 1: E= -249.680706094294 Delta-E= -0.000000006600 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680706094294 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 8.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.204D+00 0.407D+00 0.411D+00 Coeff: -0.209D-01 0.204D+00 0.407D+00 0.411D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=1.94D-05 DE=-6.60D-09 OVMax= 3.06D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680706097274 Delta-E= -0.000000002980 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680706097274 IErMin= 5 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 7.91D-11 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.123D+00 0.248D+00 0.273D+00 0.372D+00 Coeff: -0.166D-01 0.123D+00 0.248D+00 0.273D+00 0.372D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.88D-06 DE=-2.98D-09 OVMax= 6.01D-06 Cycle 11 Pass 1 IDiag 1: E= -249.680706097363 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680706097363 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-02 0.461D-01 0.881D-01 0.115D+00 0.253D+00 0.505D+00 Coeff: -0.801D-02 0.461D-01 0.881D-01 0.115D+00 0.253D+00 0.505D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=1.05D-06 DE=-8.84D-11 OVMax= 3.16D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680706097375 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680706097375 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.109D-02-0.372D-02 0.136D-01 0.138D-01 0.186D+00 Coeff-Com: 0.790D+00 Coeff: -0.105D-02 0.109D-02-0.372D-02 0.136D-01 0.138D-01 0.186D+00 Coeff: 0.790D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=2.75D-07 DE=-1.29D-11 OVMax= 2.45D-06 Cycle 13 Pass 1 IDiag 1: E= -249.680706097382 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680706097382 IErMin= 8 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.672D-02-0.153D-01-0.119D-01-0.546D-01-0.557D-01 Coeff-Com: 0.243D+00 0.901D+00 Coeff: 0.106D-02-0.672D-02-0.153D-01-0.119D-01-0.546D-01-0.557D-01 Coeff: 0.243D+00 0.901D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.12D-07 DE=-6.42D-12 OVMax= 1.52D-06 Cycle 14 Pass 1 IDiag 1: E= -249.680706097379 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.680706097382 IErMin= 9 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 4.92D-15 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.912D-03-0.140D-02-0.239D-02-0.146D-01-0.291D-01 Coeff-Com: -0.953D-02 0.130D+00 0.928D+00 Coeff: 0.176D-03-0.912D-03-0.140D-02-0.239D-02-0.146D-01-0.291D-01 Coeff: -0.953D-02 0.130D+00 0.928D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=3.83D-08 DE= 2.96D-12 OVMax= 2.54D-07 SCF Done: E(RB+HF-LYP) = -249.680706097 A.U. after 14 cycles Convg = 0.3816D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481624172604D+02 PE=-1.011846967420D+03 EE= 2.873502835487D+02 Leave Link 502 at Sun Jun 1 18:29:58 2008, MaxMem= 62914560 cpu: 29.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5950. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:29:59 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:30:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:30:06 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.81657883D+00 3.61647847D-03 1.54076485D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336999 -0.001027236 -0.001209637 2 6 0.000799337 0.000903614 0.000148511 3 6 0.000077331 0.000019352 -0.000251791 4 6 -0.000865863 -0.001024187 -0.000217711 5 6 0.001635582 0.001232467 -0.000599521 6 7 -0.000152681 -0.000057561 0.002659918 7 1 -0.000011567 0.000001805 0.000029491 8 1 0.000319437 -0.000118617 -0.000589919 9 1 0.000063089 -0.000001746 -0.000097533 10 1 -0.000011206 -0.000013937 -0.000117488 11 1 0.000012187 0.000066540 -0.000264998 12 1 -0.000774832 0.000398914 -0.000919874 13 1 0.000342435 -0.000004658 0.001023007 14 1 0.000423181 -0.000350545 -0.000214370 15 1 -0.000519432 -0.000024206 0.000621915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659918 RMS 0.000725669 Leave Link 716 at Sun Jun 1 18:30:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001060829 RMS 0.000390093 Search for a local minimum. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.47D+00 RLast= 1.75D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00110 0.00233 0.00276 0.01127 0.01313 Eigenvalues --- 0.01382 0.01751 0.01868 0.01881 0.01983 Eigenvalues --- 0.02196 0.02302 0.03049 0.05254 0.06865 Eigenvalues --- 0.10255 0.11270 0.12767 0.14863 0.15124 Eigenvalues --- 0.15854 0.15872 0.16000 0.18083 0.21365 Eigenvalues --- 0.23693 0.35117 0.35148 0.35228 0.35251 Eigenvalues --- 0.35301 0.37131 0.38351 0.38670 0.40315 Eigenvalues --- 0.44311 0.48739 0.51251 0.531491000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17615454D-04. Quartic linear search produced a step of 1.24102. Iteration 1 RMS(Cart)= 0.07771934 RMS(Int)= 0.00297886 Iteration 2 RMS(Cart)= 0.00268447 RMS(Int)= 0.00169985 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00169985 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84710 -0.00035 0.00156 0.00039 0.00161 2.84870 R2 2.43251 0.00040 0.00072 0.00008 0.00069 2.43319 R3 2.07455 0.00010 -0.00025 0.00005 -0.00020 2.07435 R4 5.79209 -0.00098 0.03992 0.00736 0.04782 5.83991 R5 2.67489 -0.00030 -0.00139 -0.00054 -0.00186 2.67304 R6 2.06460 -0.00009 0.00025 0.00004 0.00029 2.06489 R7 2.67477 -0.00030 -0.00140 -0.00060 -0.00186 2.67291 R8 2.06713 0.00003 0.00070 0.00027 0.00097 2.06810 R9 2.84616 -0.00033 0.00152 0.00030 0.00161 2.84777 R10 2.06457 -0.00008 0.00029 0.00006 0.00035 2.06492 R11 2.43339 0.00036 0.00105 0.00021 0.00134 2.43473 R12 2.07392 0.00006 -0.00055 -0.00017 -0.00072 2.07319 R13 5.80303 -0.00065 0.03896 0.00329 0.04268 5.84571 R14 5.38777 0.00090 0.00201 0.00860 0.01017 5.39794 R15 5.27080 0.00026 -0.05064 -0.03056 -0.08161 5.18920 R16 1.41935 -0.00101 0.00162 -0.00069 0.00093 1.42028 R17 1.42465 -0.00075 0.00392 0.00092 0.00485 1.42950 A1 1.98272 -0.00080 0.00344 -0.00117 0.00281 1.98553 A2 2.08316 0.00068 -0.00363 -0.00048 -0.00395 2.07921 A3 2.15764 0.00001 0.00089 0.00143 0.00113 2.15877 A4 1.04192 -0.00077 0.00090 -0.00689 -0.00395 1.03797 A5 2.02126 0.00030 -0.00089 0.00038 -0.00086 2.02040 A6 2.06165 -0.00023 -0.00386 -0.00180 -0.00528 2.05638 A7 2.15027 0.00000 0.00257 0.00106 0.00332 2.15359 A8 2.13843 0.00012 0.00042 0.00060 0.00131 2.13974 A9 2.07220 -0.00006 -0.00028 -0.00035 -0.00078 2.07141 A10 2.07256 -0.00005 -0.00014 -0.00025 -0.00053 2.07203 A11 2.02152 0.00037 -0.00032 0.00067 0.00012 2.02164 A12 2.15005 -0.00003 0.00232 0.00097 0.00286 2.15291 A13 2.06202 -0.00027 -0.00409 -0.00194 -0.00561 2.05641 A14 1.98291 -0.00088 0.00306 -0.00129 0.00210 1.98502 A15 2.08654 0.00058 -0.00207 0.00046 -0.00117 2.08537 A16 2.15588 0.00018 0.00040 0.00103 0.00019 2.15607 A17 1.08479 -0.00025 0.01995 0.00634 0.02873 1.11352 A18 2.35437 0.00106 -0.00602 0.00228 -0.00418 2.35020 A19 2.35229 -0.00061 -0.03526 -0.01835 -0.05583 2.29646 A20 2.40445 -0.00022 -0.01441 -0.00456 -0.02088 2.38357 A21 0.87116 0.00039 -0.03252 -0.00550 -0.02876 0.84240 A22 2.27164 -0.00031 -0.00367 -0.00304 -0.00609 2.26556 A23 2.70177 -0.00018 -0.00725 -0.00430 -0.01163 2.69014 A24 2.28487 -0.00024 -0.00183 -0.00209 -0.00283 2.28205 A25 2.71476 -0.00012 -0.00558 -0.00311 -0.00904 2.70572 A26 3.19578 -0.00047 -0.03834 -0.02177 -0.05882 3.13695 A27 3.16849 -0.00070 -0.04663 -0.02701 -0.07131 3.09719 D1 0.30092 -0.00047 0.00198 -0.00294 -0.00125 0.29967 D2 3.11920 -0.00024 -0.00440 -0.00384 -0.00922 3.10998 D3 -2.48975 -0.00016 -0.00028 -0.00260 -0.00155 -2.49130 D4 0.32853 0.00006 -0.00666 -0.00350 -0.00952 0.31901 D5 -2.79310 0.00009 0.05007 0.02860 0.07983 -2.71327 D6 0.04771 0.00004 0.02327 0.01415 0.03943 0.08714 D7 -0.15515 0.00026 -0.00206 0.00070 -0.00117 -0.15632 D8 2.82180 0.00000 -0.04409 -0.02303 -0.06288 2.75892 D9 2.61837 0.00008 -0.00071 -0.00013 -0.00201 2.61636 D10 -0.68787 -0.00018 -0.04275 -0.02386 -0.06371 -0.75158 D11 -0.31024 0.00020 0.05146 0.02992 0.08209 -0.22815 D12 -0.15008 0.00010 -0.00072 0.00129 0.00060 -0.14948 D13 2.99185 0.00011 -0.00039 0.00139 0.00121 2.99306 D14 -2.95021 -0.00009 0.00735 0.00283 0.01088 -2.93933 D15 0.19171 -0.00009 0.00768 0.00293 0.01149 0.20320 D16 -0.14968 0.00011 0.00045 0.00184 0.00272 -0.14696 D17 -2.95122 -0.00008 0.00827 0.00320 0.01248 -2.93874 D18 2.99158 0.00011 0.00012 0.00174 0.00211 2.99369 D19 0.19004 -0.00008 0.00794 0.00310 0.01186 0.20190 D20 0.29968 -0.00047 0.00020 -0.00405 -0.00434 0.29535 D21 -2.49575 -0.00015 -0.00391 -0.00482 -0.00764 -2.50339 D22 3.11918 -0.00025 -0.00596 -0.00477 -0.01187 3.10731 D23 0.32375 0.00008 -0.01006 -0.00555 -0.01518 0.30857 D24 -2.79159 0.00007 0.04935 0.02818 0.08044 -2.71116 D25 0.05144 0.00002 0.02435 0.01512 0.04208 0.09352 D26 -0.15230 0.00027 0.00111 0.00293 0.00416 -0.14814 D27 2.81919 -0.00001 -0.05011 -0.02772 -0.07341 2.74577 D28 2.62740 0.00001 0.00487 0.00359 0.00733 2.63473 D29 -0.68430 -0.00027 -0.04636 -0.02707 -0.07024 -0.75454 D30 -0.28802 0.00030 0.05919 0.03491 0.09377 -0.19425 D31 -2.87106 0.00023 0.06680 0.04049 0.10833 -2.76273 D32 3.03350 -0.00036 -0.05387 -0.02816 -0.08527 2.94823 D33 -2.86838 0.00017 0.06407 0.03841 0.10173 -2.76665 D34 3.04733 -0.00032 -0.04756 -0.02357 -0.07335 2.97398 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.291094 0.001800 NO RMS Displacement 0.077520 0.001200 NO Predicted change in Energy=-9.447541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:30:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547398 -0.152974 -0.515333 2 6 0 0.204610 -0.370689 0.936411 3 6 0 1.204318 -0.000867 1.866278 4 6 0 2.510589 0.372420 1.472621 5 6 0 2.841851 0.166259 0.017035 6 7 0 1.806403 0.006640 -0.732864 7 1 0 0.957278 -0.004640 2.932416 8 1 0 -0.237212 0.184530 -1.204842 9 1 0 -0.849767 -0.483605 1.200076 10 1 0 3.341168 0.482092 2.174139 11 1 0 3.851137 -0.157099 -0.266478 12 1 0 1.181515 0.325442 -3.501848 13 1 0 0.715197 0.425074 -4.082789 14 1 0 3.320995 -0.327732 -2.998861 15 1 0 3.961471 -0.441468 -3.384971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507469 0.000000 3 C 2.475227 1.414510 0.000000 4 C 2.842907 2.481386 1.414444 0.000000 5 C 2.376939 2.844048 2.475711 1.506974 0.000000 6 N 1.287590 2.344055 2.667977 2.343894 1.288402 7 H 3.475195 2.164380 1.094392 2.164706 3.475668 8 H 1.097700 2.255757 3.397670 3.841162 3.312695 9 H 2.236966 1.092695 2.212720 3.478370 3.930644 10 H 3.929596 3.478104 2.212274 1.092711 2.236552 11 H 3.313101 3.845741 3.402749 2.258744 1.097086 12 H 3.090349 4.597508 5.378082 5.149174 3.894174 13 H 3.617878 5.107475 5.984318 5.838561 4.625819 14 H 3.727102 5.019967 5.315707 4.597948 3.093418 15 H 4.469222 5.726548 5.947405 5.134557 3.632702 6 7 8 9 10 6 N 0.000000 7 H 3.762369 0.000000 8 H 2.104939 4.310394 0.000000 9 H 3.321421 2.548690 2.570071 0.000000 10 H 3.321480 2.548495 4.930605 4.409684 0.000000 11 H 2.103632 4.316316 4.208543 4.935169 2.573955 12 H 2.856465 6.446626 2.703493 5.185437 6.074987 13 H 3.547931 7.032522 3.040974 5.584217 6.785877 14 H 2.746004 6.393090 4.017680 5.920357 5.236044 15 H 3.446562 7.008949 4.772187 6.646236 5.669342 11 12 13 14 15 11 H 0.000000 12 H 4.222245 0.000000 13 H 4.973658 0.751579 0.000000 14 H 2.788563 2.292817 2.920924 0.000000 15 H 3.133375 2.886169 3.431638 0.756456 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1495015 3.3263484 2.0671067 Leave Link 202 at Sun Jun 1 18:30:10 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.6836656149 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:30:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5951. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:30:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:30:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993763056066 Leave Link 401 at Sun Jun 1 18:30:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125793 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309826. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 59320106 LenX= 59320106 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.677943145913 DIIS: error= 5.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.677943145913 IErMin= 1 ErrMin= 5.23D-03 ErrMax= 5.23D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 GapD= 0.038 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.02D-03 MaxDP=1.53D-02 OVMax= 2.00D-02 Cycle 2 Pass 0 IDiag 1: E= -249.678618937891 Delta-E= -0.000675791978 Rises=F Damp=T DIIS: error= 4.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.678618937891 IErMin= 2 ErrMin= 4.07D-03 ErrMax= 4.07D-03 EMaxC= 1.00D-01 BMatC= 6.49D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: -0.329D+01 0.429D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.315D+01 0.415D+01 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=8.52D-04 MaxDP=1.29D-02 DE=-6.76D-04 OVMax= 7.21D-03 Cycle 3 Pass 0 IDiag 1: E= -249.680763531000 Delta-E= -0.002144593109 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680763531000 IErMin= 3 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 6.49D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.238D+01 0.308D+01 0.295D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.234D+01 0.304D+01 0.305D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=4.56D-03 DE=-2.14D-03 OVMax= 6.39D-03 Cycle 4 Pass 0 IDiag 1: E= -249.680863263207 Delta-E= -0.000099732207 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680863263207 IErMin= 4 ErrMin= 3.00D-04 ErrMax= 3.00D-04 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 9.94D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: -0.610D+00 0.787D+00 0.206D+00 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.761D-01 0.924D+00 Coeff: -0.608D+00 0.784D+00 0.206D+00 0.618D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=1.04D-03 DE=-9.97D-05 OVMax= 1.92D-03 Cycle 5 Pass 0 IDiag 1: E= -249.680869511517 Delta-E= -0.000006248310 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680869511517 IErMin= 5 ErrMin= 7.02D-05 ErrMax= 7.02D-05 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D+00 0.169D+00 0.940D-01 0.345D+00 0.524D+00 Coeff: -0.132D+00 0.169D+00 0.940D-01 0.345D+00 0.524D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.67D-04 DE=-6.25D-06 OVMax= 4.56D-04 Cycle 6 Pass 0 IDiag 1: E= -249.680870137204 Delta-E= -0.000000625687 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680870137204 IErMin= 6 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 4.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.312D-01 0.147D-01 0.786D-01 0.208D+00 0.707D+00 Coeff: 0.236D-01-0.312D-01 0.147D-01 0.786D-01 0.208D+00 0.707D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.47D-05 DE=-6.26D-07 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.680883795583 Delta-E= -0.000013658380 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680883795583 IErMin= 1 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.47D-05 DE=-1.37D-05 OVMax= 1.97D-04 Cycle 8 Pass 1 IDiag 1: E= -249.680883796500 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.680883796500 IErMin= 1 ErrMin= 1.18D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D+00 0.436D+00 Coeff: 0.564D+00 0.436D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=8.45D-05 DE=-9.17D-10 OVMax= 1.44D-04 Cycle 9 Pass 1 IDiag 1: E= -249.680883819502 Delta-E= -0.000000023002 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.680883819502 IErMin= 3 ErrMin= 9.48D-06 ErrMax= 9.48D-06 EMaxC= 1.00D-01 BMatC= 8.34D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.347D+00 0.550D+00 Coeff: 0.104D+00 0.347D+00 0.550D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.99D-05 DE=-2.30D-08 OVMax= 6.25D-05 Cycle 10 Pass 1 IDiag 1: E= -249.680883828290 Delta-E= -0.000000008788 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.680883828290 IErMin= 4 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 8.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.170D+00 0.377D+00 0.471D+00 Coeff: -0.170D-01 0.170D+00 0.377D+00 0.471D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=1.58D-05 DE=-8.79D-09 OVMax= 2.28D-05 Cycle 11 Pass 1 IDiag 1: E= -249.680883829701 Delta-E= -0.000000001411 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.680883829701 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.104D+00 0.244D+00 0.358D+00 0.312D+00 Coeff: -0.184D-01 0.104D+00 0.244D+00 0.358D+00 0.312D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=5.14D-06 DE=-1.41D-09 OVMax= 8.29D-06 Cycle 12 Pass 1 IDiag 1: E= -249.680883829974 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.680883829974 IErMin= 6 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.256D-01 0.664D-01 0.117D+00 0.162D+00 0.636D+00 Coeff: -0.693D-02 0.256D-01 0.664D-01 0.117D+00 0.162D+00 0.636D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.33D-06 DE=-2.73D-10 OVMax= 7.45D-06 Cycle 13 Pass 1 IDiag 1: E= -249.680883829991 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.680883829991 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 9.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.215D-01-0.457D-01-0.536D-01-0.117D-01 0.398D+00 Coeff-Com: 0.731D+00 Coeff: 0.257D-02-0.215D-01-0.457D-01-0.536D-01-0.117D-01 0.398D+00 Coeff: 0.731D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=8.81D-07 DE=-1.72D-11 OVMax= 5.78D-06 Cycle 14 Pass 1 IDiag 1: E= -249.680883829998 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.680883829998 IErMin= 8 ErrMin= 7.00D-08 ErrMax= 7.00D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 3.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.979D-02-0.226D-01-0.332D-01-0.211D-01-0.141D-01 Coeff-Com: 0.864D-01 0.101D+01 Coeff: 0.171D-02-0.979D-02-0.226D-01-0.332D-01-0.211D-01-0.141D-01 Coeff: 0.864D-01 0.101D+01 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.62D-07 DE=-7.11D-12 OVMax= 2.48D-06 Cycle 15 Pass 1 IDiag 1: E= -249.680883829999 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.95D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.680883829999 IErMin= 9 ErrMin= 6.95D-09 ErrMax= 6.95D-09 EMaxC= 1.00D-01 BMatC= 3.87D-15 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.667D-03-0.165D-02-0.293D-02-0.456D-03-0.112D-01 Coeff-Com: -0.100D-01 0.200D+00 0.827D+00 Coeff: 0.173D-03-0.667D-03-0.165D-02-0.293D-02-0.456D-03-0.112D-01 Coeff: -0.100D-01 0.200D+00 0.827D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=2.13D-08 DE=-7.96D-13 OVMax= 1.11D-07 SCF Done: E(RB+HF-LYP) = -249.680883830 A.U. after 15 cycles Convg = 0.2189D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481567154028D+02 PE=-1.011922201127D+03 EE= 2.874009362796D+02 Leave Link 502 at Sun Jun 1 18:30:34 2008, MaxMem= 62914560 cpu: 30.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5951. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:30:35 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:30:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:30:42 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.87241020D+00-6.98933994D-03 1.52730275D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619248 -0.001192067 -0.000963972 2 6 0.000495333 0.001773141 -0.001478867 3 6 -0.000158237 0.000021790 0.000976001 4 6 0.000085860 -0.001909407 -0.001591162 5 6 0.001612676 0.001475488 -0.000370450 6 7 -0.000038827 -0.000151978 0.003445948 7 1 0.000039587 0.000000243 -0.000183470 8 1 0.000447525 -0.000093748 -0.000937311 9 1 0.000336528 -0.000456222 0.000296703 10 1 -0.000421824 0.000443734 0.000110135 11 1 0.000105128 0.000009965 -0.000357190 12 1 -0.001739132 0.000693416 -0.001530529 13 1 0.000700889 -0.000098374 0.001693105 14 1 0.001093019 -0.000549792 -0.000146792 15 1 -0.000939278 0.000033810 0.001037852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445948 RMS 0.001046459 Leave Link 716 at Sun Jun 1 18:30:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001756813 RMS 0.000620896 Search for a local minimum. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 1.88D+00 RLast= 3.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00236 0.00269 0.01077 0.01315 Eigenvalues --- 0.01423 0.01758 0.01872 0.01889 0.01983 Eigenvalues --- 0.02222 0.02333 0.03104 0.05297 0.07106 Eigenvalues --- 0.10460 0.11963 0.14131 0.14856 0.15359 Eigenvalues --- 0.15830 0.15997 0.16000 0.19898 0.21443 Eigenvalues --- 0.25246 0.35145 0.35216 0.35235 0.35251 Eigenvalues --- 0.35434 0.37065 0.38364 0.39499 0.40286 Eigenvalues --- 0.44311 0.50573 0.51042 0.729011000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43546099D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19143416 RMS(Int)= 0.02653255 Iteration 2 RMS(Cart)= 0.03500868 RMS(Int)= 0.01160823 Iteration 3 RMS(Cart)= 0.00092680 RMS(Int)= 0.01159669 Iteration 4 RMS(Cart)= 0.00002126 RMS(Int)= 0.01159668 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.01159668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 -0.00105 0.00321 0.00119 0.00226 2.85096 R2 2.43319 0.00064 0.00137 0.00006 0.00028 2.43347 R3 2.07435 0.00024 -0.00040 0.00007 -0.00033 2.07402 R4 5.83991 -0.00169 0.09564 0.02615 0.12649 5.96640 R5 2.67304 0.00014 -0.00372 -0.00139 -0.00546 2.66758 R6 2.06489 -0.00021 0.00059 0.00022 0.00081 2.06570 R7 2.67291 0.00010 -0.00372 -0.00156 -0.00505 2.66786 R8 2.06810 -0.00019 0.00195 0.00074 0.00269 2.07079 R9 2.84777 -0.00105 0.00322 0.00112 0.00309 2.85086 R10 2.06492 -0.00021 0.00070 0.00027 0.00097 2.06589 R11 2.43473 0.00055 0.00268 0.00049 0.00294 2.43767 R12 2.07319 0.00019 -0.00145 -0.00038 -0.00183 2.07136 R13 5.84571 -0.00126 0.08536 0.01517 0.10422 5.94994 R14 5.39794 0.00163 0.02034 0.01669 0.03310 5.43103 R15 5.18920 0.00057 -0.16321 -0.07452 -0.24082 4.94837 R16 1.42028 -0.00176 0.00186 -0.00043 0.00143 1.42171 R17 1.42950 -0.00133 0.00970 0.00342 0.01311 1.44261 A1 1.98553 -0.00098 0.00563 -0.00045 0.00979 1.99532 A2 2.07921 0.00085 -0.00790 -0.00096 -0.00850 2.07071 A3 2.15877 0.00004 0.00226 0.00167 -0.00352 2.15525 A4 1.03797 -0.00134 -0.00790 -0.01065 -0.00635 1.03162 A5 2.02040 0.00043 -0.00172 0.00011 -0.00378 2.01662 A6 2.05638 0.00013 -0.01055 -0.00407 -0.01199 2.04439 A7 2.15359 -0.00040 0.00664 0.00256 0.00710 2.16069 A8 2.13974 -0.00011 0.00262 0.00102 0.00509 2.14483 A9 2.07141 0.00005 -0.00157 -0.00060 -0.00290 2.06851 A10 2.07203 0.00006 -0.00106 -0.00041 -0.00219 2.06984 A11 2.02164 0.00054 0.00024 0.00097 -0.00059 2.02105 A12 2.15291 -0.00044 0.00573 0.00222 0.00471 2.15762 A13 2.05641 0.00006 -0.01123 -0.00455 -0.01221 2.04420 A14 1.98502 -0.00108 0.00421 -0.00098 0.00693 1.99195 A15 2.08537 0.00063 -0.00234 0.00108 0.00196 2.08732 A16 2.15607 0.00033 0.00037 0.00080 -0.00826 2.14781 A17 1.11352 -0.00050 0.05746 0.02084 0.09352 1.20704 A18 2.35020 0.00139 -0.00835 0.00134 -0.01229 2.33791 A19 2.29646 -0.00049 -0.11165 -0.04623 -0.17350 2.12297 A20 2.38357 0.00009 -0.04175 -0.01450 -0.06760 2.31597 A21 0.84240 0.00131 -0.05752 -0.00613 0.01307 0.85547 A22 2.26556 -0.00044 -0.01218 -0.00615 -0.01450 2.25106 A23 2.69014 -0.00022 -0.02326 -0.00966 -0.03415 2.65599 A24 2.28205 -0.00036 -0.00565 -0.00358 -0.00306 2.27899 A25 2.70572 -0.00014 -0.01809 -0.00732 -0.02910 2.67661 A26 3.13695 -0.00054 -0.11765 -0.04938 -0.16064 2.97631 A27 3.09719 -0.00084 -0.14261 -0.05968 -0.18684 2.91034 D1 0.29967 -0.00055 -0.00250 -0.00338 -0.00636 0.29331 D2 3.10998 -0.00016 -0.01845 -0.00708 -0.02990 3.08008 D3 -2.49130 -0.00027 -0.00309 -0.00449 0.00043 -2.49086 D4 0.31901 0.00012 -0.01903 -0.00819 -0.02310 0.29591 D5 -2.71327 0.00014 0.15966 0.05977 0.22292 -2.49035 D6 0.08714 0.00009 0.07885 0.02748 0.11500 0.20214 D7 -0.15632 0.00029 -0.00235 -0.00060 -0.00274 -0.15906 D8 2.75892 -0.00021 -0.12576 -0.05070 -0.15199 2.60693 D9 2.61636 0.00016 -0.00402 -0.00006 -0.01085 2.60551 D10 -0.75158 -0.00034 -0.12742 -0.05015 -0.16011 -0.91169 D11 -0.22815 0.00030 0.16417 0.06383 0.23070 0.00255 D12 -0.14948 0.00010 0.00119 0.00189 0.00269 -0.14679 D13 2.99306 0.00010 0.00242 0.00209 0.00546 2.99852 D14 -2.93933 -0.00044 0.02175 0.00725 0.03218 -2.90716 D15 0.20320 -0.00044 0.02298 0.00745 0.03495 0.23815 D16 -0.14696 0.00010 0.00545 0.00261 0.01063 -0.13632 D17 -2.93874 -0.00043 0.02496 0.00794 0.03846 -2.90029 D18 2.99369 0.00009 0.00421 0.00240 0.00786 3.00155 D19 0.20190 -0.00043 0.02373 0.00774 0.03568 0.23758 D20 0.29535 -0.00054 -0.00867 -0.00610 -0.01707 0.27828 D21 -2.50339 -0.00026 -0.01529 -0.00885 -0.01725 -2.52065 D22 3.10731 -0.00016 -0.02374 -0.00978 -0.03965 3.06766 D23 0.30857 0.00013 -0.03036 -0.01253 -0.03983 0.26874 D24 -2.71116 0.00012 0.16087 0.06087 0.23817 -2.47299 D25 0.09352 0.00009 0.08416 0.02995 0.12705 0.22057 D26 -0.14814 0.00028 0.00831 0.00560 0.01460 -0.13354 D27 2.74577 -0.00028 -0.14683 -0.06176 -0.18332 2.56245 D28 2.63473 0.00004 0.01467 0.00852 0.01723 2.65197 D29 -0.75454 -0.00052 -0.14048 -0.05884 -0.18069 -0.93523 D30 -0.19425 0.00043 0.18754 0.07268 0.25472 0.06047 D31 -2.76273 0.00026 0.21665 0.07857 0.29160 -2.47113 D32 2.94823 -0.00046 -0.17054 -0.08640 -0.26241 2.68582 D33 -2.76665 0.00014 0.20346 0.06979 0.25586 -2.51079 D34 2.97398 -0.00038 -0.14671 -0.07539 -0.22002 2.75396 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.861605 0.001800 NO RMS Displacement 0.217356 0.001200 NO Predicted change in Energy=-1.289060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:30:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626421 -0.265870 -0.540297 2 6 0 0.268856 -0.490368 0.908087 3 6 0 1.205273 -0.008323 1.847999 4 6 0 2.475717 0.485551 1.480359 5 6 0 2.857323 0.302726 0.032306 6 7 0 1.865783 0.019287 -0.742616 7 1 0 0.934876 -0.021464 2.909848 8 1 0 -0.175237 -0.018237 -1.247813 9 1 0 -0.783227 -0.677007 1.138734 10 1 0 3.287741 0.656833 2.191990 11 1 0 3.900536 0.092300 -0.230179 12 1 0 1.291549 0.657444 -3.485382 13 1 0 0.819729 0.848699 -4.039292 14 1 0 3.088029 -0.660778 -2.956327 15 1 0 3.693584 -0.897410 -3.356428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508665 0.000000 3 C 2.470903 1.411623 0.000000 4 C 2.840349 2.479949 1.411771 0.000000 5 C 2.372362 2.845373 2.474422 1.508610 0.000000 6 N 1.287737 2.352604 2.673635 2.351816 1.289958 7 H 3.472518 2.161134 1.095814 2.162104 3.475794 8 H 1.097523 2.251229 3.389684 3.837223 3.307286 9 H 2.230535 1.093121 2.214572 3.476919 3.929080 10 H 3.924207 3.475362 2.213015 1.093224 2.230445 11 H 3.308216 3.850227 3.404907 2.260685 1.096116 12 H 3.157282 4.654669 5.375467 5.107875 3.866731 13 H 3.677308 5.154912 5.961823 5.774143 4.585607 14 H 3.471695 4.786488 5.201156 4.623114 3.148570 15 H 4.211523 5.484573 5.836800 5.175934 3.690959 6 7 8 9 10 6 N 0.000000 7 H 3.769448 0.000000 8 H 2.102950 4.303313 0.000000 9 H 3.322884 2.553128 2.549360 0.000000 10 H 3.322701 2.551740 4.927493 4.411492 0.000000 11 H 2.099558 4.320631 4.202348 4.939979 2.561468 12 H 2.873979 6.441048 2.759479 5.240984 6.018085 13 H 3.556716 7.004355 3.087700 5.631093 6.704981 14 H 2.618566 6.281465 3.739088 5.635283 5.318003 15 H 3.318615 6.902461 4.492993 6.347984 5.776273 11 12 13 14 15 11 H 0.000000 12 H 4.209816 0.000000 13 H 4.957102 0.752335 0.000000 14 H 2.942648 2.290185 2.931982 0.000000 15 H 3.285695 2.864258 3.431362 0.763396 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1613149 3.2950441 2.1089594 Leave Link 202 at Sun Jun 1 18:30:47 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 226.8780856642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:30:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1169 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119014 NUsed= 125648 NTot= 125680 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:30:50 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:30:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992265067824 Leave Link 401 at Sun Jun 1 18:30:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125647 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309680. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 59320252 LenX= 59320252 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.658444188335 DIIS: error= 1.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.658444188335 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 8.68D-03 BMatP= 8.68D-03 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.93D-03 MaxDP=5.74D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -249.631386187850 Delta-E= 0.027058000485 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.658444188335 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 2.15D-02 EMaxC= 1.00D+00 BMatC= 3.23D-02 BMatP= 8.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D+00 0.216D+00 Coeff: 0.784D+00 0.216D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.14D-03 MaxDP=4.38D-02 DE= 2.71D-02 OVMax= 1.98D-01 Cycle 3 Pass 0 IDiag 1: E= -249.675452459895 Delta-E= -0.044066272045 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.675452459895 IErMin= 3 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D+00 BMatC= 4.85D-03 BMatP= 8.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-01 0.242D+00 0.693D+00 Coeff: 0.647D-01 0.242D+00 0.693D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=4.17D-02 DE=-4.41D-02 OVMax= 5.98D-02 Cycle 4 Pass 0 IDiag 1: E= -249.678673561150 Delta-E= -0.003221101255 Rises=F Damp=F DIIS: error= 7.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.678673561150 IErMin= 4 ErrMin= 7.26D-03 ErrMax= 7.26D-03 EMaxC= 1.00D+00 BMatC= 3.08D-03 BMatP= 4.85D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.108D+00 0.506D+00 0.407D+00 Coeff: -0.213D-01 0.108D+00 0.506D+00 0.407D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=8.08D-04 MaxDP=2.52D-02 DE=-3.22D-03 OVMax= 3.41D-02 Cycle 5 Pass 0 IDiag 1: E= -249.681315284181 Delta-E= -0.002641723032 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.681315284181 IErMin= 5 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D+00 BMatC= 3.19D-04 BMatP= 3.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.203D-01 0.210D+00 0.283D+00 0.504D+00 Coeff: -0.172D-01 0.203D-01 0.210D+00 0.283D+00 0.504D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=4.55D-03 DE=-2.64D-03 OVMax= 1.19D-02 Cycle 6 Pass 0 IDiag 1: E= -249.681672883486 Delta-E= -0.000357599304 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.681672883486 IErMin= 6 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D+00 BMatC= 2.85D-06 BMatP= 3.19D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.235D-02 0.503D-01 0.691D-01 0.161D+00 0.722D+00 Coeff: -0.510D-02 0.235D-02 0.503D-01 0.691D-01 0.161D+00 0.722D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=5.91D-04 DE=-3.58D-04 OVMax= 1.03D-03 Cycle 7 Pass 0 IDiag 1: E= -249.681675793051 Delta-E= -0.000002909566 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.681675793051 IErMin= 7 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D+00 BMatC= 6.81D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02-0.350D-03 0.796D-02 0.115D-01 0.413D-01 0.385D+00 Coeff-Com: 0.556D+00 Coeff: -0.116D-02-0.350D-03 0.796D-02 0.115D-01 0.413D-01 0.385D+00 Coeff: 0.556D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.80D-04 DE=-2.91D-06 OVMax= 6.59D-04 Cycle 8 Pass 0 IDiag 1: E= -249.681676619482 Delta-E= -0.000000826430 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.681676619482 IErMin= 8 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D+00 BMatC= 4.19D-08 BMatP= 6.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03-0.303D-03-0.453D-03-0.334D-03 0.644D-02 0.113D+00 Coeff-Com: 0.260D+00 0.621D+00 Coeff: -0.115D-03-0.303D-03-0.453D-03-0.334D-03 0.644D-02 0.113D+00 Coeff: 0.260D+00 0.621D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.86D-05 DE=-8.26D-07 OVMax= 1.99D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.681669441138 Delta-E= 0.000007178344 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.681669441138 IErMin= 1 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D+00 BMatC= 3.81D-08 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.86D-05 DE= 7.18D-06 OVMax= 3.43D-04 Cycle 10 Pass 1 IDiag 1: E= -249.681669251389 Delta-E= 0.000000189748 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.681669441138 IErMin= 1 ErrMin= 1.99D-05 ErrMax= 5.38D-05 EMaxC= 1.00D+00 BMatC= 1.90D-07 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D+00 0.297D+00 Coeff: 0.703D+00 0.297D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.47D-04 DE= 1.90D-07 OVMax= 2.63D-04 Cycle 11 Pass 1 IDiag 1: E= -249.681669497124 Delta-E= -0.000000245735 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.681669497124 IErMin= 3 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D+00 BMatC= 1.97D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-01 0.959D-01 0.855D+00 Coeff: 0.494D-01 0.959D-01 0.855D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.53D-05 DE=-2.46D-07 OVMax= 3.41D-05 Cycle 12 Pass 1 IDiag 1: E= -249.681669498985 Delta-E= -0.000000001861 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.681669498985 IErMin= 4 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D+00 BMatC= 6.82D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.360D-01 0.526D+00 0.465D+00 Coeff: -0.266D-01 0.360D-01 0.526D+00 0.465D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=9.08D-06 DE=-1.86D-09 OVMax= 1.35D-05 Cycle 13 Pass 1 IDiag 1: E= -249.681669499832 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.681669499832 IErMin= 5 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.151D-01 0.226D+00 0.219D+00 0.552D+00 Coeff: -0.128D-01 0.151D-01 0.226D+00 0.219D+00 0.552D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.36D-06 DE=-8.46D-10 OVMax= 5.16D-06 Cycle 14 Pass 1 IDiag 1: E= -249.681669499838 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.681669499838 IErMin= 5 ErrMin= 4.18D-07 ErrMax= 4.87D-07 EMaxC= 1.00D+00 BMatC= 1.39D-11 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.146D-02 0.299D-01 0.437D-01 0.520D+00 0.409D+00 Coeff: -0.357D-02 0.146D-02 0.299D-01 0.437D-01 0.520D+00 0.409D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=1.39D-06 DE=-6.03D-12 OVMax= 3.80D-06 Cycle 15 Pass 1 IDiag 1: E= -249.681669499856 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.681669499856 IErMin= 7 ErrMin= 7.65D-08 ErrMax= 7.65D-08 EMaxC= 1.00D+00 BMatC= 7.06D-13 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.315D-02-0.446D-01-0.323D-01 0.170D+00 0.212D+00 Coeff-Com: 0.697D+00 Coeff: 0.154D-02-0.315D-02-0.446D-01-0.323D-01 0.170D+00 0.212D+00 Coeff: 0.697D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=4.47D-07 DE=-1.82D-11 OVMax= 2.83D-06 Cycle 16 Pass 1 IDiag 1: E= -249.681669499860 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.681669499860 IErMin= 8 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D+00 BMatC= 1.82D-13 BMatP= 7.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.210D-02-0.319D-01-0.282D-01-0.550D-01 0.419D-02 Coeff-Com: 0.385D+00 0.727D+00 Coeff: 0.169D-02-0.210D-02-0.319D-01-0.282D-01-0.550D-01 0.419D-02 Coeff: 0.385D+00 0.727D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.65D-07 DE=-3.64D-12 OVMax= 1.94D-06 Cycle 17 Pass 1 IDiag 1: E= -249.681669499856 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 9.64D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.681669499860 IErMin= 9 ErrMin= 9.64D-09 ErrMax= 9.64D-09 EMaxC= 1.00D+00 BMatC= 5.18D-15 BMatP= 1.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.261D-03-0.389D-02-0.414D-02-0.247D-01-0.152D-01 Coeff-Com: 0.349D-01 0.172D+00 0.841D+00 Coeff: 0.272D-03-0.261D-03-0.389D-02-0.414D-02-0.247D-01-0.152D-01 Coeff: 0.349D-01 0.172D+00 0.841D+00 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=5.00D-08 DE= 3.64D-12 OVMax= 3.93D-07 SCF Done: E(RB+HF-LYP) = -249.681669500 A.U. after 17 cycles Convg = 0.4860D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481462844991D+02 PE=-1.012364152623D+03 EE= 2.876581129596D+02 Leave Link 502 at Sun Jun 1 18:31:11 2008, MaxMem= 62914560 cpu: 33.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1169 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:31:13 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:31:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:31:26 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.01279132D+00-5.37345608D-02 1.40917097D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004152749 -0.001073263 -0.000601467 2 6 -0.000420570 0.004377252 -0.005897573 3 6 -0.000756574 -0.000101389 0.004631373 4 6 0.002685252 -0.004167969 -0.005053180 5 6 0.002633641 0.001205381 -0.000518929 6 7 -0.000119979 -0.000595003 0.005661623 7 1 0.000232794 0.000012785 -0.000732336 8 1 0.000521820 -0.000584433 -0.001386112 9 1 0.001158972 -0.001773906 0.001239749 10 1 -0.001467455 0.001797448 0.000420337 11 1 0.000775578 0.000301520 -0.000015894 12 1 -0.002511516 0.001422314 -0.001876390 13 1 0.001324650 -0.000414211 0.002244174 14 1 0.002510490 -0.001129305 -0.000203725 15 1 -0.002414355 0.000722781 0.002088349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897573 RMS 0.002302947 Leave Link 716 at Sun Jun 1 18:31:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003232941 RMS 0.001240610 Search for a local minimum. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 6.09D+00 RLast= 9.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00227 0.00233 0.00248 0.00397 0.01218 Eigenvalues --- 0.01313 0.01632 0.01784 0.01919 0.01953 Eigenvalues --- 0.01983 0.02331 0.03110 0.05438 0.07353 Eigenvalues --- 0.10350 0.10435 0.12634 0.14292 0.15171 Eigenvalues --- 0.15672 0.15684 0.15999 0.19431 0.21547 Eigenvalues --- 0.24660 0.34985 0.35181 0.35233 0.35251 Eigenvalues --- 0.35412 0.36420 0.37621 0.39198 0.40178 Eigenvalues --- 0.44296 0.49491 0.50330 0.590241000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.85861766D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.20214971 RMS(Int)= 0.03023081 Iteration 2 RMS(Cart)= 0.05355520 RMS(Int)= 0.00947115 Iteration 3 RMS(Cart)= 0.00164347 RMS(Int)= 0.00941282 Iteration 4 RMS(Cart)= 0.00003709 RMS(Int)= 0.00941281 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00941281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85096 -0.00285 0.00000 -0.01860 -0.01964 2.83132 R2 2.43347 0.00207 0.00000 0.01513 0.01275 2.44622 R3 2.07402 0.00038 0.00000 -0.00026 -0.00026 2.07376 R4 5.96640 -0.00212 0.00000 0.17817 0.18258 6.14898 R5 2.66758 0.00190 0.00000 0.02661 0.02621 2.69379 R6 2.06570 -0.00055 0.00000 -0.00495 -0.00495 2.06074 R7 2.66786 0.00148 0.00000 0.02123 0.02098 2.68885 R8 2.07079 -0.00077 0.00000 -0.01107 -0.01107 2.05972 R9 2.85086 -0.00302 0.00000 -0.01980 -0.02102 2.82984 R10 2.06589 -0.00054 0.00000 -0.00446 -0.00446 2.06144 R11 2.43767 0.00149 0.00000 0.00793 0.00337 2.44104 R12 2.07136 0.00068 0.00000 0.00788 0.00788 2.07924 R13 5.94994 -0.00236 0.00000 -0.03952 -0.03222 5.91772 R14 5.43103 0.00200 0.00000 -0.07071 -0.07402 5.35702 R15 4.94837 0.00075 0.00000 -0.31047 -0.31643 4.63194 R16 1.42171 -0.00259 0.00000 0.00593 0.00593 1.42763 R17 1.44261 -0.00323 0.00000 -0.01389 -0.01389 1.42872 A1 1.99532 -0.00208 0.00000 -0.01315 -0.01106 1.98426 A2 2.07071 0.00155 0.00000 0.01860 0.02145 2.09216 A3 2.15525 0.00048 0.00000 0.02165 0.01286 2.16810 A4 1.03162 -0.00136 0.00000 0.07993 0.09159 1.12321 A5 2.01662 0.00085 0.00000 0.00472 0.00219 2.01881 A6 2.04439 0.00083 0.00000 0.05219 0.05196 2.09635 A7 2.16069 -0.00126 0.00000 -0.01741 -0.02119 2.13950 A8 2.14483 -0.00064 0.00000 -0.02271 -0.02189 2.12294 A9 2.06851 0.00036 0.00000 0.01370 0.01329 2.08179 A10 2.06984 0.00027 0.00000 0.00905 0.00858 2.07842 A11 2.02105 0.00114 0.00000 0.01187 0.00972 2.03077 A12 2.15762 -0.00121 0.00000 -0.01735 -0.02141 2.13621 A13 2.04420 0.00046 0.00000 0.03601 0.03764 2.08184 A14 1.99195 -0.00212 0.00000 -0.01828 -0.01645 1.97550 A15 2.08732 0.00070 0.00000 -0.01200 -0.00869 2.07864 A16 2.14781 0.00136 0.00000 0.04421 0.03710 2.18491 A17 1.20704 -0.00009 0.00000 0.13916 0.14915 1.35619 A18 2.33791 0.00300 0.00000 0.01253 0.01067 2.34858 A19 2.12297 -0.00105 0.00000 -0.16079 -0.17506 1.94791 A20 2.31597 -0.00094 0.00000 -0.15939 -0.16984 2.14613 A21 0.85547 0.00210 0.00000 0.01976 0.08135 0.93681 A22 2.25106 -0.00042 0.00000 0.00309 0.00405 2.25510 A23 2.65599 0.00010 0.00000 -0.01095 -0.01296 2.64303 A24 2.27899 -0.00047 0.00000 0.00225 0.00403 2.28302 A25 2.67661 0.00012 0.00000 -0.00781 -0.01205 2.66456 A26 2.97631 -0.00157 0.00000 -0.13989 -0.12690 2.84941 A27 2.91034 -0.00125 0.00000 -0.10678 -0.09311 2.81723 D1 0.29331 -0.00062 0.00000 0.05581 0.05320 0.34651 D2 3.08008 0.00026 0.00000 0.16100 0.16023 -3.04287 D3 -2.49086 -0.00057 0.00000 -0.02352 -0.02145 -2.51231 D4 0.29591 0.00032 0.00000 0.08167 0.08559 0.38150 D5 -2.49035 0.00019 0.00000 0.17081 0.17362 -2.31673 D6 0.20214 0.00017 0.00000 0.21992 0.22476 0.42690 D7 -0.15906 0.00015 0.00000 -0.04629 -0.04557 -0.20463 D8 2.60693 -0.00048 0.00000 -0.14125 -0.12593 2.48100 D9 2.60551 0.00030 0.00000 0.03617 0.03449 2.64000 D10 -0.91169 -0.00033 0.00000 -0.05880 -0.04587 -0.95755 D11 0.00255 0.00112 0.00000 0.22065 0.21296 0.21551 D12 -0.14679 0.00000 0.00000 -0.01041 -0.00938 -0.15617 D13 2.99852 -0.00005 0.00000 -0.02257 -0.02118 2.97734 D14 -2.90716 -0.00146 0.00000 -0.13960 -0.13608 -3.04323 D15 0.23815 -0.00151 0.00000 -0.15176 -0.14787 0.09028 D16 -0.13632 -0.00019 0.00000 -0.05288 -0.05152 -0.18785 D17 -2.90029 -0.00151 0.00000 -0.15285 -0.14813 -3.04841 D18 3.00155 -0.00013 0.00000 -0.04070 -0.03974 2.96181 D19 0.23758 -0.00146 0.00000 -0.14067 -0.13634 0.10124 D20 0.27828 -0.00055 0.00000 0.06398 0.06160 0.33988 D21 -2.52065 -0.00059 0.00000 0.01399 0.01734 -2.50331 D22 3.06766 0.00030 0.00000 0.14559 0.14200 -3.07353 D23 0.26874 0.00026 0.00000 0.09560 0.09773 0.36647 D24 -2.47299 0.00020 0.00000 0.19561 0.19850 -2.27449 D25 0.22057 0.00024 0.00000 0.23292 0.24263 0.46320 D26 -0.13354 0.00035 0.00000 -0.01456 -0.01319 -0.14674 D27 2.56245 -0.00062 0.00000 -0.15876 -0.14407 2.41838 D28 2.65197 0.00021 0.00000 0.02433 0.02315 2.67511 D29 -0.93523 -0.00076 0.00000 -0.11987 -0.10773 -1.04295 D30 0.06047 0.00088 0.00000 0.16973 0.15735 0.21783 D31 -2.47113 -0.00010 0.00000 0.13256 0.12090 -2.35023 D32 2.68582 -0.00057 0.00000 -0.35590 -0.34441 2.34141 D33 -2.51079 -0.00021 0.00000 0.11030 0.09730 -2.41348 D34 2.75396 -0.00036 0.00000 -0.33485 -0.32281 2.43115 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.826267 0.001800 NO RMS Displacement 0.246969 0.001200 NO Predicted change in Energy=-3.443964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:31:29 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656119 -0.349522 -0.572686 2 6 0 0.332356 -0.604206 0.867845 3 6 0 1.222591 -0.017316 1.813924 4 6 0 2.441104 0.596926 1.410802 5 6 0 2.857584 0.377674 -0.010799 6 7 0 1.884039 0.007020 -0.774622 7 1 0 0.961368 -0.032038 2.872011 8 1 0 -0.154799 -0.208645 -1.298511 9 1 0 -0.645077 -0.998718 1.147439 10 1 0 3.171048 0.973781 2.128540 11 1 0 3.926450 0.257984 -0.242822 12 1 0 1.518472 1.006339 -3.402146 13 1 0 1.080773 1.285940 -3.950762 14 1 0 2.779799 -0.968949 -2.836923 15 1 0 3.325124 -1.302889 -3.240299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498271 0.000000 3 C 2.475310 1.425491 0.000000 4 C 2.831282 2.486833 1.422876 0.000000 5 C 2.385578 2.848312 2.481700 1.497489 0.000000 6 N 1.294483 2.340730 2.671831 2.331178 1.291744 7 H 3.472738 2.177089 1.089955 2.172635 3.474779 8 H 1.097386 2.255412 3.408967 3.837711 3.328126 9 H 2.252420 1.090499 2.212586 3.484244 3.937589 10 H 3.920794 3.483902 2.208562 1.090866 2.242849 11 H 3.342595 3.859335 3.408350 2.248468 1.100289 12 H 3.253899 4.715247 5.323796 4.917656 3.699957 13 H 3.777098 5.229891 5.911870 5.574192 4.416483 14 H 3.165514 4.455146 4.996087 4.539807 3.131521 15 H 3.892128 5.130465 5.623035 5.101326 3.670499 6 7 8 9 10 6 N 0.000000 7 H 3.761752 0.000000 8 H 2.116088 4.320910 0.000000 9 H 3.332005 2.547408 2.616727 0.000000 10 H 3.319544 2.539116 4.919763 4.406374 0.000000 11 H 2.125380 4.310221 4.241322 4.940748 2.589663 12 H 2.834812 6.383858 2.949797 5.422170 5.772396 13 H 3.516922 6.949932 3.285554 5.847211 6.436196 14 H 2.451120 6.064357 3.399506 5.254123 5.346317 15 H 3.141998 6.675533 4.132527 5.925139 5.833644 11 12 13 14 15 11 H 0.000000 12 H 4.042242 0.000000 13 H 4.785749 0.755471 0.000000 14 H 3.090232 2.410847 3.035103 0.000000 15 H 3.432606 2.936446 3.499129 0.756047 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0972271 3.3261629 2.1786754 Leave Link 202 at Sun Jun 1 18:31:31 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.2237350280 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:31:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1171 LenP2D= 5979. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 938 NPtTot= 119014 NUsed= 125641 NTot= 125673 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:31:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:31:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.990592939699 Leave Link 401 at Sun Jun 1 18:31:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125640 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309673. IEnd= 161678 IEndB= 161678 NGot= 62914560 MDV= 59320259 LenX= 59320259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.658692592205 DIIS: error= 1.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.658692592205 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 1.37D-02 EMaxC= 1.00D-01 BMatC= 7.26D-03 BMatP= 7.26D-03 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=7.00D-03 MaxDP=5.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -249.630121149100 Delta-E= 0.028571443105 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.99D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.658692592205 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 1.99D-02 EMaxC= 1.00D+00 BMatC= 3.23D-02 BMatP= 7.26D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D+00 0.187D+00 Coeff: 0.813D+00 0.187D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.26D-03 MaxDP=3.03D-02 DE= 2.86D-02 OVMax= 1.90D-01 Cycle 3 Pass 0 IDiag 1: E= -249.676784144291 Delta-E= -0.046662995191 Rises=F Damp=F DIIS: error= 8.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.676784144291 IErMin= 3 ErrMin= 8.25D-03 ErrMax= 8.25D-03 EMaxC= 1.00D+00 BMatC= 4.16D-03 BMatP= 7.26D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-01 0.222D+00 0.695D+00 Coeff: 0.831D-01 0.222D+00 0.695D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.38D-03 MaxDP=3.76D-02 DE=-4.67D-02 OVMax= 4.22D-02 Cycle 4 Pass 0 IDiag 1: E= -249.679291984341 Delta-E= -0.002507840050 Rises=F Damp=F DIIS: error= 6.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.679291984341 IErMin= 4 ErrMin= 6.28D-03 ErrMax= 6.28D-03 EMaxC= 1.00D+00 BMatC= 2.63D-03 BMatP= 4.16D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.997D-01 0.504D+00 0.412D+00 Coeff: -0.158D-01 0.997D-01 0.504D+00 0.412D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.39D-04 MaxDP=2.44D-02 DE=-2.51D-03 OVMax= 3.31D-02 Cycle 5 Pass 0 IDiag 1: E= -249.681530282481 Delta-E= -0.002238298140 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.681530282481 IErMin= 5 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D+00 BMatC= 3.51D-04 BMatP= 2.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.168D-01 0.195D+00 0.302D+00 0.505D+00 Coeff: -0.186D-01 0.168D-01 0.195D+00 0.302D+00 0.505D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=4.72D-03 DE=-2.24D-03 OVMax= 1.06D-02 Cycle 6 Pass 0 IDiag 1: E= -249.681907618116 Delta-E= -0.000377335635 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.681907618116 IErMin= 6 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D+00 BMatC= 2.70D-06 BMatP= 3.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-02 0.212D-02 0.428D-01 0.861D-01 0.162D+00 0.713D+00 Coeff: -0.573D-02 0.212D-02 0.428D-01 0.861D-01 0.162D+00 0.713D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=6.63D-04 DE=-3.77D-04 OVMax= 1.32D-03 Cycle 7 Pass 0 IDiag 1: E= -249.681910674998 Delta-E= -0.000003056881 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.681910674998 IErMin= 7 ErrMin= 8.56D-05 ErrMax= 8.56D-05 EMaxC= 1.00D+00 BMatC= 8.30D-07 BMatP= 2.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02-0.358D-03 0.587D-02 0.232D-01 0.446D-01 0.392D+00 Coeff-Com: 0.537D+00 Coeff: -0.167D-02-0.358D-03 0.587D-02 0.232D-01 0.446D-01 0.392D+00 Coeff: 0.537D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.96D-04 DE=-3.06D-06 OVMax= 3.16D-04 Cycle 8 Pass 0 IDiag 1: E= -249.681911619479 Delta-E= -0.000000944481 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.681911619479 IErMin= 8 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D+00 BMatC= 6.09D-08 BMatP= 8.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03-0.353D-03-0.178D-02 0.348D-02 0.342D-02 0.112D+00 Coeff-Com: 0.212D+00 0.671D+00 Coeff: -0.222D-03-0.353D-03-0.178D-02 0.348D-02 0.342D-02 0.112D+00 Coeff: 0.212D+00 0.671D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.18D-04 DE=-9.44D-07 OVMax= 2.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.681912816758 Delta-E= -0.000001197279 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.681912816758 IErMin= 1 ErrMin= 2.53D-05 ErrMax= 2.53D-05 EMaxC= 1.00D+00 BMatC= 7.00D-08 BMatP= 7.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.18D-04 DE=-1.20D-06 OVMax= 5.49D-04 Cycle 10 Pass 1 IDiag 1: E= -249.681912339259 Delta-E= 0.000000477499 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.681912816758 IErMin= 1 ErrMin= 2.53D-05 ErrMax= 6.81D-05 EMaxC= 1.00D+00 BMatC= 4.52D-07 BMatP= 7.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D+00 0.276D+00 Coeff: 0.724D+00 0.276D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=1.98D-04 DE= 4.77D-07 OVMax= 4.47D-04 Cycle 11 Pass 1 IDiag 1: E= -249.681912913730 Delta-E= -0.000000574471 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.681912913730 IErMin= 3 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D+00 BMatC= 3.47D-09 BMatP= 7.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.116D+00 0.671D+00 Coeff: 0.213D+00 0.116D+00 0.671D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.08D-05 DE=-5.74D-07 OVMax= 4.53D-05 Cycle 12 Pass 1 IDiag 1: E= -249.681912911442 Delta-E= 0.000000002288 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.681912913730 IErMin= 3 ErrMin= 5.67D-06 ErrMax= 8.33D-06 EMaxC= 1.00D+00 BMatC= 5.30D-09 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.311D-01 0.594D+00 0.386D+00 Coeff: -0.113D-01 0.311D-01 0.594D+00 0.386D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.35D-05 DE= 2.29D-09 OVMax= 5.25D-05 Cycle 13 Pass 1 IDiag 1: E= -249.681912917058 Delta-E= -0.000000005616 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.681912917058 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D+00 BMatC= 2.82D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.120D-01 0.272D+00 0.258D+00 0.480D+00 Coeff: -0.218D-01 0.120D-01 0.272D+00 0.258D+00 0.480D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=3.34D-06 DE=-5.62D-09 OVMax= 1.23D-05 Cycle 14 Pass 1 IDiag 1: E= -249.681912917373 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.681912917373 IErMin= 6 ErrMin= 4.77D-07 ErrMax= 4.77D-07 EMaxC= 1.00D+00 BMatC= 2.62D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.183D-02-0.183D-01 0.593D-01 0.135D+00 0.826D+00 Coeff: -0.392D-02 0.183D-02-0.183D-01 0.593D-01 0.135D+00 0.826D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.33D-06 DE=-3.14D-10 OVMax= 3.04D-06 Cycle 15 Pass 1 IDiag 1: E= -249.681912917398 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.681912917398 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D+00 BMatC= 4.99D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.401D-03-0.586D-01-0.946D-03-0.193D-01 0.430D+00 Coeff-Com: 0.648D+00 Coeff: 0.176D-02-0.401D-03-0.586D-01-0.946D-03-0.193D-01 0.430D+00 Coeff: 0.648D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=6.88D-07 DE=-2.57D-11 OVMax= 1.31D-06 Cycle 16 Pass 1 IDiag 1: E= -249.681912917405 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.681912917405 IErMin= 8 ErrMin= 6.23D-08 ErrMax= 6.23D-08 EMaxC= 1.00D+00 BMatC= 5.30D-13 BMatP= 4.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.305D-03-0.244D-01-0.551D-02-0.359D-01 0.656D-01 Coeff-Com: 0.306D+00 0.693D+00 Coeff: 0.130D-02-0.305D-03-0.244D-01-0.551D-02-0.359D-01 0.656D-01 Coeff: 0.306D+00 0.693D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.15D-07 DE=-6.88D-12 OVMax= 4.52D-07 Cycle 17 Pass 1 IDiag 1: E= -249.681912917405 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.49D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.681912917405 IErMin= 9 ErrMin= 8.49D-09 ErrMax= 8.49D-09 EMaxC= 1.00D+00 BMatC= 7.12D-15 BMatP= 5.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.169D-04-0.242D-02-0.610D-03-0.607D-02-0.380D-02 Coeff-Com: 0.250D-01 0.953D-01 0.892D+00 Coeff: 0.170D-03-0.169D-04-0.242D-02-0.610D-03-0.607D-02-0.380D-02 Coeff: 0.250D-01 0.953D-01 0.892D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.82D-09 MaxDP=3.16D-08 DE= 4.55D-13 OVMax= 7.47D-08 SCF Done: E(RB+HF-LYP) = -249.681912917 A.U. after 17 cycles Convg = 0.1822D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.481216743716D+02 PE=-1.013151287180D+03 EE= 2.881239648626D+02 Leave Link 502 at Sun Jun 1 18:31:56 2008, MaxMem= 62914560 cpu: 33.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1171 LenP2D= 5979. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:31:57 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:31:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:32:04 2008, MaxMem= 62914560 cpu: 8.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.05760147D+00-9.59136896D-02 1.08954074D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005418073 -0.004564744 -0.000643056 2 6 0.007530695 -0.001156382 0.008470720 3 6 0.000897945 0.000608765 -0.009630117 4 6 -0.007430854 0.001919804 0.006890839 5 6 -0.002075438 0.003465347 -0.002900898 6 7 -0.001966490 -0.001513213 -0.002033178 7 1 -0.000517278 -0.000061546 0.001349435 8 1 0.000954240 0.001830156 -0.000572092 9 1 -0.002746752 0.003220516 -0.001678096 10 1 0.002574999 -0.002853098 -0.000009707 11 1 -0.002654980 -0.001915200 -0.001900536 12 1 -0.002046066 0.001610795 -0.001222298 13 1 0.001392081 -0.000577024 0.002043900 14 1 -0.001121916 0.001323856 0.002866000 15 1 0.001791742 -0.001338031 -0.001030917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009630117 RMS 0.003347492 Leave Link 716 at Sun Jun 1 18:32:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006166299 RMS 0.001720900 Search for a local minimum. Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 7.07D-02 RLast= 9.89D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00108 0.00250 0.00272 0.01118 0.01261 Eigenvalues --- 0.01323 0.01665 0.01895 0.01911 0.01983 Eigenvalues --- 0.02174 0.02425 0.03187 0.05694 0.07847 Eigenvalues --- 0.10411 0.11052 0.12891 0.14668 0.15374 Eigenvalues --- 0.15652 0.15704 0.16000 0.19292 0.21650 Eigenvalues --- 0.24482 0.35167 0.35180 0.35232 0.35251 Eigenvalues --- 0.35444 0.36503 0.38415 0.39601 0.40234 Eigenvalues --- 0.44288 0.48518 0.51056 0.617581000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56655557D-03. Quartic linear search produced a step of -0.44208. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.05346942 RMS(Int)= 0.00431987 Iteration 2 RMS(Cart)= 0.00160730 RMS(Int)= 0.00411502 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00411502 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00411502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83132 0.00139 0.00868 -0.00517 0.00387 2.83519 R2 2.44622 -0.00557 -0.00564 -0.00190 -0.00614 2.44008 R3 2.07376 -0.00009 0.00011 -0.00045 -0.00033 2.07343 R4 6.14898 -0.00035 -0.08071 0.05901 -0.02403 6.12495 R5 2.69379 -0.00617 -0.01159 -0.00348 -0.01466 2.67913 R6 2.06074 0.00087 0.00219 0.00027 0.00246 2.06320 R7 2.68885 -0.00542 -0.00928 -0.00373 -0.01278 2.67607 R8 2.05972 0.00143 0.00490 0.00144 0.00633 2.06605 R9 2.82984 0.00339 0.00929 -0.00253 0.00696 2.83680 R10 2.06144 0.00073 0.00197 0.00035 0.00232 2.06376 R11 2.44104 -0.00262 -0.00149 -0.00118 -0.00021 2.44084 R12 2.07924 -0.00197 -0.00349 -0.00067 -0.00416 2.07509 R13 5.91772 -0.00141 0.01424 -0.00997 0.00035 5.91807 R14 5.35702 -0.00012 0.03272 -0.00933 0.02518 5.38220 R15 4.63194 -0.00019 0.13989 -0.19415 -0.05097 4.58097 R16 1.42763 -0.00250 -0.00262 -0.00165 -0.00427 1.42336 R17 1.42872 0.00243 0.00614 0.00284 0.00898 1.43770 A1 1.98426 0.00063 0.00489 -0.00025 0.00350 1.98776 A2 2.09216 0.00038 -0.00948 0.01073 -0.00049 2.09167 A3 2.16810 -0.00141 -0.00568 -0.01101 -0.01290 2.15521 A4 1.12321 -0.00123 -0.04049 0.01329 -0.03228 1.09093 A5 2.01881 0.00077 -0.00097 0.00037 -0.00010 2.01871 A6 2.09635 -0.00234 -0.02297 -0.00521 -0.02813 2.06822 A7 2.13950 0.00129 0.00937 0.00184 0.01136 2.15087 A8 2.12294 0.00101 0.00968 0.00463 0.01425 2.13719 A9 2.08179 -0.00068 -0.00587 -0.00219 -0.00803 2.07377 A10 2.07842 -0.00034 -0.00379 -0.00243 -0.00619 2.07223 A11 2.03077 -0.00155 -0.00430 0.00234 -0.00165 2.02913 A12 2.13621 0.00196 0.00947 0.00073 0.01138 2.14759 A13 2.08184 -0.00059 -0.01664 -0.00510 -0.02243 2.05941 A14 1.97550 0.00154 0.00727 -0.00191 0.00412 1.97963 A15 2.07864 0.00085 0.00384 0.00876 0.01106 2.08970 A16 2.18491 -0.00266 -0.01640 -0.00868 -0.02186 2.16305 A17 1.35619 -0.00277 -0.06594 0.07075 0.00084 1.35703 A18 2.34858 -0.00178 -0.00472 0.00678 0.00267 2.35125 A19 1.94791 0.00111 0.07739 -0.12588 -0.04111 1.90681 A20 2.14613 -0.00006 0.07508 -0.07601 0.00403 2.15016 A21 0.93681 0.00154 -0.03596 0.12182 0.05968 0.99649 A22 2.25510 0.00039 -0.00179 -0.00644 -0.00833 2.24677 A23 2.64303 -0.00051 0.00573 -0.01689 -0.01018 2.63285 A24 2.28302 0.00004 -0.00178 -0.00046 -0.00305 2.27998 A25 2.66456 -0.00033 0.00533 -0.01626 -0.00871 2.65585 A26 2.84941 -0.00214 0.05610 -0.10583 -0.05577 2.79364 A27 2.81723 -0.00104 0.04116 -0.09485 -0.05937 2.75786 D1 0.34651 -0.00080 -0.02352 -0.01947 -0.04215 0.30436 D2 -3.04287 -0.00177 -0.07084 -0.03192 -0.10283 3.13749 D3 -2.51231 0.00087 0.00948 -0.01557 -0.00667 -2.51898 D4 0.38150 -0.00010 -0.03784 -0.02802 -0.06735 0.31415 D5 -2.31673 0.00104 -0.07675 0.10637 0.02755 -2.28919 D6 0.42690 -0.00084 -0.09936 0.03320 -0.06541 0.36149 D7 -0.20463 0.00097 0.02014 0.00336 0.02331 -0.18132 D8 2.48100 0.00011 0.05567 -0.05557 -0.00624 2.47476 D9 2.64000 -0.00044 -0.01525 0.00344 -0.01118 2.62882 D10 -0.95755 -0.00129 0.02028 -0.05550 -0.04073 -0.99829 D11 0.21551 0.00034 -0.09414 0.13149 0.04117 0.25668 D12 -0.15617 0.00061 0.00415 0.00810 0.01173 -0.14444 D13 2.97734 0.00067 0.00936 0.01033 0.01900 2.99634 D14 -3.04323 0.00218 0.06016 0.02199 0.08186 -2.96137 D15 0.09028 0.00223 0.06537 0.02422 0.08912 0.17940 D16 -0.18785 0.00114 0.02278 0.01552 0.03791 -0.14994 D17 -3.04841 0.00196 0.06548 0.02444 0.08878 -2.95963 D18 2.96181 0.00109 0.01757 0.01329 0.03066 2.99246 D19 0.10124 0.00191 0.06027 0.02221 0.08153 0.18277 D20 0.33988 -0.00115 -0.02723 -0.03005 -0.05649 0.28339 D21 -2.50331 0.00023 -0.00767 -0.02235 -0.03107 -2.53437 D22 -3.07353 -0.00150 -0.06277 -0.03774 -0.09916 3.11050 D23 0.36647 -0.00012 -0.04321 -0.03004 -0.07373 0.29274 D24 -2.27449 0.00013 -0.08775 0.11808 0.02876 -2.24573 D25 0.46320 -0.00092 -0.10726 0.04782 -0.06233 0.40088 D26 -0.14674 0.00051 0.00583 0.02139 0.02680 -0.11994 D27 2.41838 -0.00081 0.06369 -0.07474 -0.01680 2.40158 D28 2.67511 -0.00020 -0.01023 0.01674 0.00703 2.68214 D29 -1.04295 -0.00152 0.04762 -0.07938 -0.03658 -1.07953 D30 0.21783 0.00036 -0.06956 0.11773 0.05400 0.27182 D31 -2.35023 0.00067 -0.05345 0.10672 0.05880 -2.29143 D32 2.34141 -0.00077 0.15226 -0.15676 -0.01154 2.32986 D33 -2.41348 0.00099 -0.04302 0.07628 0.03922 -2.37426 D34 2.43115 -0.00051 0.14271 -0.12762 0.00859 2.43974 Item Value Threshold Converged? Maximum Force 0.006166 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.161679 0.001800 NO RMS Displacement 0.053939 0.001200 NO Predicted change in Energy=-1.386071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:32:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693336 -0.379700 -0.591592 2 6 0 0.347155 -0.610282 0.849916 3 6 0 1.222381 -0.016617 1.794113 4 6 0 2.441272 0.598620 1.418391 5 6 0 2.863124 0.418728 -0.011014 6 7 0 1.908410 0.013964 -0.781085 7 1 0 0.946319 -0.033370 2.851859 8 1 0 -0.106659 -0.252207 -1.331607 9 1 0 -0.663652 -0.941216 1.096457 10 1 0 3.198383 0.910716 2.140922 11 1 0 3.929449 0.327138 -0.256704 12 1 0 1.460968 1.060525 -3.391908 13 1 0 1.001873 1.345736 -3.916516 14 1 0 2.783391 -1.030205 -2.786230 15 1 0 3.331204 -1.388445 -3.174015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500318 0.000000 3 C 2.470487 1.417733 0.000000 4 C 2.837679 2.483935 1.416113 0.000000 5 C 2.383808 2.851344 2.477911 1.501172 0.000000 6 N 1.291234 2.342513 2.665186 2.337404 1.291635 7 H 3.470058 2.167856 1.093306 2.165439 3.474849 8 H 1.097209 2.256814 3.404699 3.844262 3.318694 9 H 2.237459 1.091801 2.213307 3.480702 3.938792 10 H 3.925184 3.479890 2.210160 1.092096 2.232774 11 H 3.329294 3.864737 3.413537 2.257059 1.098090 12 H 3.241184 4.693106 5.302072 4.930854 3.715963 13 H 3.758649 5.193606 5.875025 5.575956 4.424539 14 H 3.099665 4.396947 4.944053 4.522052 3.131707 15 H 3.826856 5.069725 5.568783 5.082381 3.672812 6 7 8 9 10 6 N 0.000000 7 H 3.758476 0.000000 8 H 2.105808 4.319496 0.000000 9 H 3.324611 2.549044 2.584660 0.000000 10 H 3.317578 2.543329 4.932966 4.408613 0.000000 11 H 2.111314 4.323447 4.216779 4.953417 2.573642 12 H 2.848138 6.359724 2.902681 5.354100 5.801143 13 H 3.525103 6.907671 3.234814 5.756216 6.458053 14 H 2.424147 6.013033 3.327702 5.192811 5.311894 15 H 3.117243 6.620806 4.062562 5.864795 5.792438 11 12 13 14 15 11 H 0.000000 12 H 4.057185 0.000000 13 H 4.796088 0.753212 0.000000 14 H 3.091008 2.546919 3.177491 0.000000 15 H 3.436833 3.089128 3.667811 0.760797 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0620536 3.3457736 2.1934307 Leave Link 202 at Sun Jun 1 18:32:09 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.4869710659 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:32:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1171 LenP2D= 5979. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 938 NPtTot= 119014 NUsed= 125641 NTot= 125673 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:32:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:32:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.991704356938 Leave Link 401 at Sun Jun 1 18:32:15 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125640 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309673. IEnd= 161678 IEndB= 161678 NGot= 62914560 MDV= 59320259 LenX= 59320259 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.680711766909 DIIS: error= 2.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.680711766909 IErMin= 1 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 9.38D-04 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.20D-03 MaxDP=1.18D-02 OVMax= 2.13D-02 Cycle 2 Pass 0 IDiag 1: E= -249.681968410992 Delta-E= -0.001256644083 Rises=F Damp=T DIIS: error= 1.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.681968410992 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 1.45D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.997D+00 0.200D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.95D-04 MaxDP=6.91D-03 DE=-1.26D-03 OVMax= 8.82D-03 Cycle 3 Pass 0 IDiag 1: E= -249.683017917448 Delta-E= -0.001049506456 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683017917448 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 2.83D-04 IDIUse=3 WtCom= 1.65D-01 WtEn= 8.35D-01 Coeff-Com: -0.819D+00 0.153D+01 0.288D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.252D+00 0.883D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=9.18D-04 MaxDP=2.68D-02 DE=-1.05D-03 OVMax= 3.55D-02 Cycle 4 Pass 0 IDiag 1: E= -249.680511712656 Delta-E= 0.002506204792 Rises=F Damp=F DIIS: error= 7.05D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.683017917448 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 7.05D-03 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 2.83D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.228D+00 0.409D+00 0.622D+00 0.198D+00 Coeff-En: 0.000D+00 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.243D-01 0.435D-01 0.785D+00 0.196D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=1.40D-02 DE= 2.51D-03 OVMax= 1.47D-02 Cycle 5 Pass 0 IDiag 1: E= -249.683180275878 Delta-E= -0.002668563223 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683180275878 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 1.93D-03 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.119D-01 0.108D-01 0.461D+00 0.202D-01 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.412D+00 0.000D+00 0.588D+00 Coeff: -0.117D-01 0.106D-01 0.460D+00 0.198D-01 0.521D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=5.07D-03 DE=-2.67D-03 OVMax= 5.76D-03 Cycle 6 Pass 0 IDiag 1: E= -249.683409466964 Delta-E= -0.000229191086 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683409466964 IErMin= 6 ErrMin= 6.80D-05 ErrMax= 6.80D-05 EMaxC= 1.00D-01 BMatC= 5.23D-07 BMatP= 2.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.536D-01 0.213D+00-0.279D-01 0.377D+00 0.466D+00 Coeff: 0.259D-01-0.536D-01 0.213D+00-0.279D-01 0.377D+00 0.466D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.29D-04 DE=-2.29D-04 OVMax= 5.50D-04 Cycle 7 Pass 0 IDiag 1: E= -249.683410020113 Delta-E= -0.000000553149 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.683410020113 IErMin= 7 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 9.96D-08 BMatP= 5.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01-0.366D-01 0.159D-01-0.341D-01 0.137D+00 0.325D+00 Coeff-Com: 0.574D+00 Coeff: 0.194D-01-0.366D-01 0.159D-01-0.341D-01 0.137D+00 0.325D+00 Coeff: 0.574D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=6.53D-05 DE=-5.53D-07 OVMax= 1.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.683412569243 Delta-E= -0.000002549130 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.683412569243 IErMin= 1 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=6.53D-05 DE=-2.55D-06 OVMax= 1.49D-04 Cycle 9 Pass 1 IDiag 1: E= -249.683412520419 Delta-E= 0.000000048824 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.683412569243 IErMin= 1 ErrMin= 1.07D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D+00 0.292D+00 Coeff: 0.708D+00 0.292D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=1.32D-04 DE= 4.88D-08 OVMax= 1.60D-04 Cycle 10 Pass 1 IDiag 1: E= -249.683412594660 Delta-E= -0.000000074241 Rises=F Damp=F DIIS: error= 8.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683412594660 IErMin= 3 ErrMin= 8.71D-06 ErrMax= 8.71D-06 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-01 0.196D+00 0.778D+00 Coeff: 0.264D-01 0.196D+00 0.778D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.06D-05 DE=-7.42D-08 OVMax= 4.92D-05 Cycle 11 Pass 1 IDiag 1: E= -249.683412599180 Delta-E= -0.000000004520 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.683412599180 IErMin= 4 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.100D+00 0.431D+00 0.490D+00 Coeff: -0.211D-01 0.100D+00 0.431D+00 0.490D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=9.14D-06 DE=-4.52D-09 OVMax= 2.09D-05 Cycle 12 Pass 1 IDiag 1: E= -249.683412599694 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683412599694 IErMin= 5 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.545D-01 0.207D+00 0.307D+00 0.447D+00 Coeff: -0.156D-01 0.545D-01 0.207D+00 0.307D+00 0.447D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.00D-06 DE=-5.14D-10 OVMax= 3.33D-06 Cycle 13 Pass 1 IDiag 1: E= -249.683412599745 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683412599745 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.238D-01 0.595D-01 0.140D+00 0.299D+00 0.485D+00 Coeff: -0.701D-02 0.238D-01 0.595D-01 0.140D+00 0.299D+00 0.485D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=1.21D-06 DE=-5.12D-11 OVMax= 2.78D-06 Cycle 14 Pass 1 IDiag 1: E= -249.683412599764 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.683412599764 IErMin= 7 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.441D-02-0.480D-01-0.319D-01-0.935D-01 0.230D+00 Coeff-Com: 0.946D+00 Coeff: 0.213D-02-0.441D-02-0.480D-01-0.319D-01-0.935D-01 0.230D+00 Coeff: 0.946D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=6.66D-07 DE=-1.90D-11 OVMax= 1.20D-06 Cycle 15 Pass 1 IDiag 1: E= -249.683412599767 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.683412599767 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 7.51D-14 BMatP= 3.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.322D-02-0.259D-01-0.218D-01-0.661D-01 0.961D-01 Coeff-Com: 0.440D+00 0.579D+00 Coeff: 0.131D-02-0.322D-02-0.259D-01-0.218D-01-0.661D-01 0.961D-01 Coeff: 0.440D+00 0.579D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=1.11D-07 DE=-2.90D-12 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -249.683412600 A.U. after 15 cycles Convg = 0.6596D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481370198253D+02 PE=-1.013672171329D+03 EE= 2.883647678383D+02 Leave Link 502 at Sun Jun 1 18:32:32 2008, MaxMem= 62914560 cpu: 29.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1171 LenP2D= 5979. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:32:34 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:32:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:32:41 2008, MaxMem= 62914560 cpu: 8.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.10600446D+00-1.00365776D-01 1.04292718D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172337 -0.002834340 0.000089988 2 6 0.002668586 0.002275826 0.000866814 3 6 -0.000053675 -0.000046514 -0.001369881 4 6 -0.001902255 -0.000747490 0.000616756 5 6 0.000013289 0.001461296 -0.001949868 6 7 -0.000511223 -0.000987775 0.000274216 7 1 -0.000079984 -0.000053474 0.000108746 8 1 0.000215571 0.000467034 -0.000218267 9 1 -0.000320312 0.000514105 -0.000237094 10 1 0.000235318 -0.000376074 -0.000045555 11 1 -0.000830733 -0.000950942 -0.000542570 12 1 -0.000865948 0.000740413 0.000014616 13 1 0.000645584 -0.000159515 0.000871801 14 1 0.000866016 0.000601576 0.001274337 15 1 -0.000252573 0.000095875 0.000245960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834340 RMS 0.000977826 Leave Link 716 at Sun Jun 1 18:32:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001939393 RMS 0.000597728 Search for a local minimum. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.08D+00 RLast= 3.36D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00136 0.00253 0.00278 0.01110 0.01302 Eigenvalues --- 0.01340 0.01732 0.01912 0.01956 0.01983 Eigenvalues --- 0.02040 0.02415 0.03096 0.05741 0.07934 Eigenvalues --- 0.10138 0.10698 0.12469 0.14088 0.15145 Eigenvalues --- 0.15619 0.15683 0.15999 0.19073 0.21575 Eigenvalues --- 0.24509 0.35137 0.35200 0.35232 0.35251 Eigenvalues --- 0.35416 0.36633 0.38407 0.39231 0.40099 Eigenvalues --- 0.44286 0.48240 0.50413 0.627791000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48509978D-04. Quartic linear search produced a step of 0.27637. Iteration 1 RMS(Cart)= 0.05884485 RMS(Int)= 0.00142982 Iteration 2 RMS(Cart)= 0.00138726 RMS(Int)= 0.00070683 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00070683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83519 -0.00069 0.00107 -0.00564 -0.00464 2.83055 R2 2.44008 -0.00091 -0.00170 0.00138 -0.00058 2.43950 R3 2.07343 0.00004 -0.00009 -0.00030 -0.00040 2.07303 R4 6.12495 -0.00012 -0.00664 0.01821 0.01216 6.13711 R5 2.67913 -0.00194 -0.00405 -0.00112 -0.00523 2.67390 R6 2.06320 0.00009 0.00068 -0.00040 0.00028 2.06349 R7 2.67607 -0.00170 -0.00353 -0.00115 -0.00475 2.67132 R8 2.06605 0.00013 0.00175 -0.00085 0.00091 2.06695 R9 2.83680 0.00022 0.00192 -0.00305 -0.00121 2.83559 R10 2.06376 0.00003 0.00064 -0.00046 0.00019 2.06395 R11 2.44084 -0.00071 -0.00006 -0.00129 -0.00186 2.43898 R12 2.07509 -0.00061 -0.00115 -0.00045 -0.00160 2.07349 R13 5.91807 -0.00181 0.00010 -0.07449 -0.07361 5.84446 R14 5.38220 -0.00046 0.00696 -0.04396 -0.03747 5.34473 R15 4.58097 0.00026 -0.01409 -0.11600 -0.13074 4.45023 R16 1.42336 -0.00106 -0.00118 0.00034 -0.00084 1.42252 R17 1.43770 -0.00035 0.00248 -0.00214 0.00034 1.43804 A1 1.98776 -0.00059 0.00097 -0.00274 -0.00151 1.98625 A2 2.09167 0.00046 -0.00014 0.00598 0.00592 2.09759 A3 2.15521 -0.00011 -0.00356 -0.00434 -0.00854 2.14666 A4 1.09093 0.00007 -0.00892 0.02051 0.01256 1.10349 A5 2.01871 0.00102 -0.00003 0.00451 0.00415 2.02286 A6 2.06822 -0.00074 -0.00777 0.00200 -0.00562 2.06260 A7 2.15087 -0.00023 0.00314 -0.00265 0.00004 2.15091 A8 2.13719 -0.00026 0.00394 -0.00307 0.00074 2.13793 A9 2.07377 0.00006 -0.00222 0.00152 -0.00063 2.07314 A10 2.07223 0.00020 -0.00171 0.00154 -0.00011 2.07212 A11 2.02913 0.00010 -0.00046 0.00387 0.00312 2.03224 A12 2.14759 0.00015 0.00314 -0.00207 0.00079 2.14838 A13 2.05941 -0.00022 -0.00620 0.00103 -0.00492 2.05448 A14 1.97963 -0.00013 0.00114 -0.00339 -0.00207 1.97756 A15 2.08970 0.00047 0.00306 0.00012 0.00336 2.09305 A16 2.16305 -0.00048 -0.00604 0.00084 -0.00577 2.15728 A17 1.35703 -0.00122 0.00023 0.02221 0.02335 1.38038 A18 2.35125 0.00011 0.00074 0.00457 0.00476 2.35600 A19 1.90681 0.00084 -0.01136 -0.03030 -0.04307 1.86374 A20 2.15016 -0.00085 0.00111 -0.04589 -0.04578 2.10438 A21 0.99649 0.00101 0.01649 0.04254 0.06212 1.05860 A22 2.24677 0.00006 -0.00230 0.00040 -0.00176 2.24502 A23 2.63285 -0.00003 -0.00281 -0.00411 -0.00702 2.62583 A24 2.27998 -0.00009 -0.00084 -0.00138 -0.00208 2.27789 A25 2.65585 0.00001 -0.00241 -0.00116 -0.00381 2.65204 A26 2.79364 -0.00174 -0.01541 -0.04983 -0.06519 2.72845 A27 2.75786 -0.00028 -0.01641 -0.02394 -0.04006 2.71780 D1 0.30436 -0.00059 -0.01165 -0.01086 -0.02253 0.28183 D2 3.13749 -0.00047 -0.02842 0.00135 -0.02712 3.11036 D3 -2.51898 0.00019 -0.00184 -0.00643 -0.00793 -2.52691 D4 0.31415 0.00030 -0.01861 0.00578 -0.01252 0.30163 D5 -2.28919 0.00045 0.00761 0.04732 0.05455 -2.23464 D6 0.36149 -0.00028 -0.01808 0.03373 0.01638 0.37787 D7 -0.18132 0.00044 0.00644 0.00625 0.01267 -0.16865 D8 2.47476 0.00042 -0.00173 -0.00952 -0.01069 2.46407 D9 2.62882 -0.00025 -0.00309 0.00379 0.00065 2.62948 D10 -0.99829 -0.00027 -0.01126 -0.01197 -0.02271 -1.02100 D11 0.25668 0.00040 0.01138 0.05870 0.07014 0.32682 D12 -0.14444 0.00033 0.00324 0.00695 0.01026 -0.13418 D13 2.99634 0.00025 0.00525 0.00579 0.01111 3.00745 D14 -2.96137 0.00029 0.02262 -0.00690 0.01615 -2.94522 D15 0.17940 0.00022 0.02463 -0.00806 0.01701 0.19641 D16 -0.14994 0.00018 0.01048 0.00071 0.01133 -0.13861 D17 -2.95963 0.00010 0.02454 -0.00922 0.01569 -2.94394 D18 2.99246 0.00026 0.00847 0.00187 0.01048 3.00294 D19 0.18277 0.00018 0.02253 -0.00807 0.01484 0.19761 D20 0.28339 -0.00053 -0.01561 -0.00672 -0.02235 0.26104 D21 -2.53437 0.00000 -0.00859 0.00064 -0.00763 -2.54200 D22 3.11050 -0.00038 -0.02740 0.00205 -0.02544 3.08506 D23 0.29274 0.00015 -0.02038 0.00940 -0.01071 0.28203 D24 -2.24573 -0.00028 0.00795 0.03623 0.04408 -2.20165 D25 0.40088 -0.00024 -0.01722 0.03117 0.01451 0.41539 D26 -0.11994 0.00035 0.00741 0.00332 0.01073 -0.10920 D27 2.40158 -0.00060 -0.00464 -0.02730 -0.03130 2.37028 D28 2.68214 0.00000 0.00194 -0.00459 -0.00263 2.67951 D29 -1.07953 -0.00095 -0.01011 -0.03522 -0.04467 -1.12419 D30 0.27182 0.00002 0.01492 0.02840 0.04294 0.31476 D31 -2.29143 -0.00012 0.01625 0.04125 0.05558 -2.23585 D32 2.32986 -0.00005 -0.00319 -0.03658 -0.03811 2.29175 D33 -2.37426 0.00034 0.01084 0.03034 0.03884 -2.33542 D34 2.43974 0.00005 0.00237 -0.04242 -0.03779 2.40195 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.211579 0.001800 NO RMS Displacement 0.059258 0.001200 NO Predicted change in Energy=-2.629815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:32:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713419 -0.423121 -0.610174 2 6 0 0.365313 -0.630182 0.831886 3 6 0 1.226906 -0.014415 1.770296 4 6 0 2.434517 0.616063 1.392889 5 6 0 2.859311 0.445003 -0.036055 6 7 0 1.916983 0.003567 -0.799557 7 1 0 0.948430 -0.026483 2.827969 8 1 0 -0.080677 -0.323572 -1.360447 9 1 0 -0.646030 -0.961986 1.075705 10 1 0 3.191265 0.934750 2.113068 11 1 0 3.925569 0.375902 -0.285576 12 1 0 1.476672 1.146698 -3.348811 13 1 0 1.015785 1.457699 -3.856275 14 1 0 2.734981 -1.096281 -2.714511 15 1 0 3.274509 -1.480260 -3.089418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497862 0.000000 3 C 2.469281 1.414964 0.000000 4 C 2.838017 2.479810 1.413600 0.000000 5 C 2.384974 2.851205 2.477643 1.500530 0.000000 6 N 1.290927 2.339000 2.660953 2.334483 1.290652 7 H 3.468916 2.165369 1.093785 2.163510 3.475111 8 H 1.097000 2.258150 3.406891 3.845774 3.314853 9 H 2.231741 1.091951 2.210936 3.475718 3.937391 10 H 3.924230 3.475118 2.208419 1.092193 2.229075 11 H 3.325914 3.864757 3.414929 2.257910 1.097243 12 H 3.247618 4.676607 5.255076 4.866493 3.657652 13 H 3.763785 5.173124 5.819793 5.502261 4.360989 14 H 2.994677 4.290630 4.853681 4.460172 3.092756 15 H 3.717979 4.956075 5.473408 5.019086 3.633463 6 7 8 9 10 6 N 0.000000 7 H 3.754722 0.000000 8 H 2.100539 4.323211 0.000000 9 H 3.319327 2.547136 2.581091 0.000000 10 H 3.312745 2.542707 4.935006 4.404380 0.000000 11 H 2.106473 4.326596 4.206497 4.954044 2.570021 12 H 2.828307 6.309358 2.922434 5.341232 5.728601 13 H 3.502882 6.847368 3.256426 5.739419 6.374892 14 H 2.354960 5.920753 3.218462 5.080847 5.257262 15 H 3.047636 6.522237 3.947726 5.743473 5.736294 11 12 13 14 15 11 H 0.000000 12 H 3.996827 0.000000 13 H 4.731492 0.752767 0.000000 14 H 3.079700 2.648892 3.283606 0.000000 15 H 3.425017 3.193808 3.784376 0.760977 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0338007 3.3853430 2.2231931 Leave Link 202 at Sun Jun 1 18:32:45 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 227.9573891204 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:32:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 5988. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 937 NPtTot= 119014 NUsed= 125634 NTot= 125666 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:32:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:32:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992133195097 Leave Link 401 at Sun Jun 1 18:32:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125633 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309666. IEnd= 161671 IEndB= 161671 NGot= 62914560 MDV= 59320266 LenX= 59320266 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.682194337562 DIIS: error= 3.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.682194337562 IErMin= 1 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.82D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.73D-04 MaxDP=1.04D-02 OVMax= 1.45D-02 Cycle 2 Pass 0 IDiag 1: E= -249.682917789792 Delta-E= -0.000723452230 Rises=F Damp=T DIIS: error= 1.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.682917789792 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 1.90D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 5.82D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=6.15D-03 DE=-7.23D-04 OVMax= 7.95D-03 Cycle 3 Pass 0 IDiag 1: E= -249.683497589738 Delta-E= -0.000579799945 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683497589738 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.869D+00 0.160D+01 0.269D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D+00 0.290D+00 0.867D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.11D-04 MaxDP=2.06D-02 DE=-5.80D-04 OVMax= 2.28D-02 Cycle 4 Pass 0 IDiag 1: E= -249.682027653504 Delta-E= 0.001469936234 Rises=F Damp=F DIIS: error= 5.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.683497589738 IErMin= 2 ErrMin= 1.90D-03 ErrMax= 5.50D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.78D-04 IDIUse=3 WtCom= 1.19D-01 WtEn= 8.81D-01 Coeff-Com: -0.298D+00 0.538D+00 0.578D+00 0.181D+00 Coeff-En: 0.000D+00 0.000D+00 0.798D+00 0.202D+00 Coeff: -0.354D-01 0.640D-01 0.772D+00 0.199D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.71D-04 MaxDP=1.10D-02 DE= 1.47D-03 OVMax= 1.14D-02 Cycle 5 Pass 0 IDiag 1: E= -249.683608964920 Delta-E= -0.001581311416 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683608964920 IErMin= 5 ErrMin= 1.49D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: -0.165D-01 0.232D-01 0.444D+00 0.182D-01 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.398D+00 0.000D+00 0.602D+00 Coeff: -0.163D-01 0.228D-01 0.443D+00 0.180D-01 0.532D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=3.92D-03 DE=-1.58D-03 OVMax= 4.57D-03 Cycle 6 Pass 0 IDiag 1: E= -249.683737747688 Delta-E= -0.000128782768 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683737747688 IErMin= 6 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.376D-01 0.238D+00-0.117D-01 0.370D+00 0.423D+00 Coeff: 0.183D-01-0.376D-01 0.238D+00-0.117D-01 0.370D+00 0.423D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.13D-04 DE=-1.29D-04 OVMax= 2.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.683739713685 Delta-E= -0.000001965997 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.683739713685 IErMin= 1 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.13D-04 DE=-1.97D-06 OVMax= 1.89D-04 Cycle 8 Pass 1 IDiag 1: E= -249.683739637520 Delta-E= 0.000000076165 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.683739713685 IErMin= 1 ErrMin= 1.14D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D+00 0.331D+00 Coeff: 0.669D+00 0.331D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.04D-04 DE= 7.62D-08 OVMax= 2.04D-04 Cycle 9 Pass 1 IDiag 1: E= -249.683739748712 Delta-E= -0.000000111192 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683739748712 IErMin= 3 ErrMin= 9.18D-06 ErrMax= 9.18D-06 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00 0.216D+00 0.598D+00 Coeff: 0.186D+00 0.216D+00 0.598D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.55D-05 DE=-1.11D-07 OVMax= 5.94D-05 Cycle 10 Pass 1 IDiag 1: E= -249.683739753618 Delta-E= -0.000000004907 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.683739753618 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-03 0.986D-01 0.468D+00 0.434D+00 Coeff: -0.981D-03 0.986D-01 0.468D+00 0.434D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.36D-05 DE=-4.91D-09 OVMax= 3.36D-05 Cycle 11 Pass 1 IDiag 1: E= -249.683739756806 Delta-E= -0.000000003187 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683739756806 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.584D-01 0.313D+00 0.344D+00 0.305D+00 Coeff: -0.205D-01 0.584D-01 0.313D+00 0.344D+00 0.305D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=5.32D-06 DE=-3.19D-09 OVMax= 9.04D-06 Cycle 12 Pass 1 IDiag 1: E= -249.683739757399 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683739757399 IErMin= 6 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.122D-01 0.503D-01 0.846D-01 0.192D-01 0.840D+00 Coeff: -0.608D-02 0.122D-01 0.503D-01 0.846D-01 0.192D-01 0.840D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=1.04D-06 DE=-5.93D-10 OVMax= 3.84D-06 Cycle 13 Pass 1 IDiag 1: E= -249.683739757407 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.683739757407 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.254D-02-0.321D-01-0.886D-02-0.735D-01 0.471D+00 Coeff-Com: 0.646D+00 Coeff: 0.332D-03-0.254D-02-0.321D-01-0.886D-02-0.735D-01 0.471D+00 Coeff: 0.646D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=4.44D-07 DE=-7.96D-12 OVMax= 1.35D-06 Cycle 14 Pass 1 IDiag 1: E= -249.683739757414 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.683739757414 IErMin= 8 ErrMin= 7.36D-08 ErrMax= 7.36D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.223D-02-0.211D-01-0.139D-01-0.410D-01 0.532D-01 Coeff-Com: 0.244D+00 0.780D+00 Coeff: 0.113D-02-0.223D-02-0.211D-01-0.139D-01-0.410D-01 0.532D-01 Coeff: 0.244D+00 0.780D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.27D-07 DE=-7.50D-12 OVMax= 4.31D-07 Cycle 15 Pass 1 IDiag 1: E= -249.683739757413 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.683739757414 IErMin= 9 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.698D-03-0.658D-02-0.491D-02-0.129D-01-0.638D-02 Coeff-Com: 0.514D-01 0.303D+00 0.677D+00 Coeff: 0.421D-03-0.698D-03-0.658D-02-0.491D-02-0.129D-01-0.638D-02 Coeff: 0.514D-01 0.303D+00 0.677D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=3.38D-08 DE= 1.02D-12 OVMax= 1.53D-07 SCF Done: E(RB+HF-LYP) = -249.683739757 A.U. after 15 cycles Convg = 0.2833D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481551406823D+02 PE=-1.014624315977D+03 EE= 2.888280464165D+02 Leave Link 502 at Sun Jun 1 18:33:09 2008, MaxMem= 62914560 cpu: 31.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 5988. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:33:10 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:33:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:33:17 2008, MaxMem= 62914560 cpu: 8.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.13608569D+00-1.22833420D-01 9.28949108D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966549 -0.001108012 -0.000075770 2 6 0.000689504 0.001635001 -0.000282279 3 6 0.000041576 -0.000041920 -0.000003062 4 6 -0.000262094 0.000058299 0.000245456 5 6 0.000920353 0.000319431 -0.000906880 6 7 -0.000912368 -0.001587285 -0.000676539 7 1 0.000002060 -0.000013506 0.000006891 8 1 -0.000332502 -0.000217256 0.000170578 9 1 -0.000050802 0.000028044 -0.000120425 10 1 0.000034482 0.000081379 -0.000091376 11 1 -0.000105559 -0.000519666 -0.000221344 12 1 -0.000310209 0.000240233 0.000625237 13 1 0.000280510 0.000028200 0.000338937 14 1 0.001020971 0.001026274 0.001087668 15 1 -0.000049374 0.000070785 -0.000097094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635001 RMS 0.000590649 Leave Link 716 at Sun Jun 1 18:33:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001573855 RMS 0.000487907 Search for a local minimum. Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Trust test= 1.24D+00 RLast= 2.58D-01 DXMaxT set to 7.74D-01 Eigenvalues --- 0.00239 0.00252 0.00325 0.00504 0.01321 Eigenvalues --- 0.01436 0.01741 0.01909 0.01962 0.01983 Eigenvalues --- 0.02230 0.02444 0.03094 0.05810 0.07080 Eigenvalues --- 0.10071 0.10537 0.12498 0.13858 0.14895 Eigenvalues --- 0.15629 0.15657 0.16000 0.19058 0.21371 Eigenvalues --- 0.24499 0.35114 0.35200 0.35231 0.35251 Eigenvalues --- 0.35390 0.36702 0.38411 0.39175 0.40068 Eigenvalues --- 0.44286 0.48171 0.51474 0.624991000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.47180327D-04. Quartic linear search produced a step of 0.31345. Iteration 1 RMS(Cart)= 0.06633729 RMS(Int)= 0.00178389 Iteration 2 RMS(Cart)= 0.00235378 RMS(Int)= 0.00052302 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00052302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83055 -0.00042 -0.00146 0.00155 0.00006 2.83061 R2 2.43950 0.00047 -0.00018 -0.00121 -0.00144 2.43806 R3 2.07303 0.00010 -0.00012 -0.00023 -0.00036 2.07267 R4 6.13711 0.00017 0.00381 -0.08787 -0.08372 6.05339 R5 2.67390 -0.00002 -0.00164 -0.01302 -0.01472 2.65917 R6 2.06349 0.00001 0.00009 0.00209 0.00218 2.06567 R7 2.67132 -0.00030 -0.00149 -0.01172 -0.01331 2.65800 R8 2.06695 0.00001 0.00028 0.00411 0.00439 2.07135 R9 2.83559 0.00002 -0.00038 0.00720 0.00672 2.84231 R10 2.06395 -0.00001 0.00006 0.00168 0.00174 2.06569 R11 2.43898 0.00100 -0.00058 -0.00004 -0.00038 2.43860 R12 2.07349 -0.00002 -0.00050 -0.00438 -0.00488 2.06861 R13 5.84446 -0.00156 -0.02307 -0.16172 -0.18519 5.65927 R14 5.34473 -0.00086 -0.01175 -0.06386 -0.07589 5.26883 R15 4.45023 0.00042 -0.04098 -0.02104 -0.06155 4.38868 R16 1.42252 -0.00039 -0.00026 -0.00240 -0.00267 1.41986 R17 1.43804 -0.00002 0.00011 0.00368 0.00378 1.44182 A1 1.98625 -0.00073 -0.00047 -0.00453 -0.00525 1.98100 A2 2.09759 0.00016 0.00186 -0.00127 0.00046 2.09805 A3 2.14666 0.00048 -0.00268 -0.00492 -0.00799 2.13867 A4 1.10349 0.00091 0.00394 -0.01255 -0.00837 1.09513 A5 2.02286 0.00074 0.00130 0.00848 0.00954 2.03240 A6 2.06260 -0.00052 -0.00176 -0.02447 -0.02596 2.03664 A7 2.15091 -0.00015 0.00001 0.00621 0.00561 2.15652 A8 2.13793 -0.00001 0.00023 0.00502 0.00513 2.14306 A9 2.07314 0.00000 -0.00020 -0.00350 -0.00363 2.06950 A10 2.07212 0.00001 -0.00003 -0.00152 -0.00150 2.07062 A11 2.03224 -0.00004 0.00098 0.00013 0.00085 2.03309 A12 2.14838 0.00024 0.00025 0.01078 0.01074 2.15911 A13 2.05448 -0.00017 -0.00154 -0.01758 -0.01883 2.03565 A14 1.97756 -0.00016 -0.00065 -0.00003 -0.00079 1.97677 A15 2.09305 0.00013 0.00105 -0.00006 0.00143 2.09449 A16 2.15728 0.00002 -0.00181 -0.00719 -0.00978 2.14750 A17 1.38038 -0.00101 0.00732 -0.06702 -0.05862 1.32177 A18 2.35600 0.00027 0.00149 0.00505 0.00609 2.36210 A19 1.86374 0.00157 -0.01350 0.09073 0.07606 1.93980 A20 2.10438 -0.00102 -0.01435 0.01604 0.00170 2.10608 A21 1.05860 0.00069 0.01947 -0.02590 -0.00373 1.05487 A22 2.24502 -0.00006 -0.00055 0.00000 -0.00053 2.24449 A23 2.62583 0.00011 -0.00220 0.00559 0.00335 2.62918 A24 2.27789 -0.00020 -0.00065 -0.00839 -0.00904 2.26885 A25 2.65204 0.00025 -0.00119 0.01403 0.01253 2.66457 A26 2.72845 -0.00135 -0.02043 -0.01985 -0.03994 2.68851 A27 2.71780 0.00051 -0.01256 0.02397 0.01263 2.73043 D1 0.28183 -0.00025 -0.00706 -0.03846 -0.04567 0.23616 D2 3.11036 -0.00004 -0.00850 -0.06882 -0.07738 3.03298 D3 -2.52691 -0.00004 -0.00249 -0.00478 -0.00723 -2.53414 D4 0.30163 0.00017 -0.00392 -0.03514 -0.03895 0.26268 D5 -2.23464 0.00019 0.01710 -0.01896 -0.00220 -2.23684 D6 0.37787 -0.00024 0.00513 -0.05479 -0.04849 0.32939 D7 -0.16865 0.00008 0.00397 0.03406 0.03790 -0.13075 D8 2.46407 0.00047 -0.00335 0.04922 0.04621 2.51028 D9 2.62948 -0.00021 0.00021 0.00010 0.00030 2.62977 D10 -1.02100 0.00017 -0.00712 0.01526 0.00861 -1.01239 D11 0.32682 0.00019 0.02198 -0.01414 0.00754 0.33436 D12 -0.13418 0.00019 0.00321 0.01208 0.01548 -0.11871 D13 3.00745 0.00005 0.00348 0.01486 0.01851 3.02596 D14 -2.94522 0.00002 0.00506 0.05016 0.05573 -2.88949 D15 0.19641 -0.00011 0.00533 0.05294 0.05877 0.25518 D16 -0.13861 -0.00014 0.00355 0.02228 0.02610 -0.11251 D17 -2.94394 -0.00022 0.00492 0.04838 0.05368 -2.89026 D18 3.00294 0.00000 0.00328 0.01951 0.02306 3.02600 D19 0.19761 -0.00008 0.00465 0.04560 0.05065 0.24826 D20 0.26104 -0.00014 -0.00701 -0.03167 -0.03899 0.22205 D21 -2.54200 -0.00012 -0.00239 -0.00877 -0.01104 -2.55304 D22 3.08506 0.00001 -0.00797 -0.05086 -0.05898 3.02608 D23 0.28203 0.00003 -0.00336 -0.02796 -0.03103 0.25099 D24 -2.20165 -0.00078 0.01382 -0.07430 -0.06049 -2.26214 D25 0.41539 -0.00021 0.00455 -0.07392 -0.06870 0.34669 D26 -0.10920 0.00019 0.00336 0.00303 0.00655 -0.10265 D27 2.37028 -0.00074 -0.00981 0.01665 0.00749 2.37777 D28 2.67951 0.00019 -0.00082 -0.01917 -0.01979 2.65971 D29 -1.12419 -0.00074 -0.01400 -0.00555 -0.01885 -1.14305 D30 0.31476 -0.00036 0.01346 -0.04999 -0.03766 0.27710 D31 -2.23585 -0.00053 0.01742 -0.00319 0.01386 -2.22200 D32 2.29175 0.00060 -0.01195 0.12090 0.10900 2.40075 D33 -2.33542 0.00028 0.01217 0.00468 0.01625 -2.31917 D34 2.40195 0.00055 -0.01185 0.08070 0.06969 2.47163 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.219761 0.001800 NO RMS Displacement 0.065644 0.001200 NO Predicted change in Energy=-4.477431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:33:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691238 -0.446253 -0.608205 2 6 0 0.344543 -0.597993 0.841091 3 6 0 1.224910 -0.000482 1.762000 4 6 0 2.445020 0.585436 1.379340 5 6 0 2.848678 0.415509 -0.059568 6 7 0 1.894070 -0.024621 -0.808086 7 1 0 0.948951 0.005844 2.822786 8 1 0 -0.102789 -0.341370 -1.357546 9 1 0 -0.693105 -0.850955 1.073847 10 1 0 3.238964 0.848162 2.083275 11 1 0 3.906691 0.319999 -0.323698 12 1 0 1.427860 1.090058 -3.320833 13 1 0 0.964771 1.404441 -3.822079 14 1 0 2.826350 -1.013772 -2.691149 15 1 0 3.390802 -1.370621 -3.060187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497892 0.000000 3 C 2.470099 1.407174 0.000000 4 C 2.844374 2.470267 1.406555 0.000000 5 C 2.387087 2.847642 2.475435 1.504084 0.000000 6 N 1.290167 2.334433 2.655881 2.336781 1.290453 7 H 3.470231 2.158018 1.096111 2.158167 3.476312 8 H 1.096810 2.258310 3.407427 3.852381 3.311913 9 H 2.215736 1.093105 2.208086 3.464733 3.928459 10 H 3.925619 3.465842 2.209033 1.093114 2.220650 11 H 3.317714 3.858542 3.412447 2.259929 1.094660 12 H 3.203314 4.620033 5.202467 4.835378 3.620717 13 H 3.718720 5.112688 5.763976 5.469613 4.322451 14 H 3.036352 4.336930 4.839618 4.389961 2.994756 15 H 3.762223 5.009653 5.460940 4.942678 3.533819 6 7 8 9 10 6 N 0.000000 7 H 3.751987 0.000000 8 H 2.095157 4.324568 0.000000 9 H 3.304236 2.547399 2.553394 0.000000 10 H 3.306125 2.549615 4.941817 4.400809 0.000000 11 H 2.098580 4.329813 4.193112 4.947969 2.553103 12 H 2.788146 6.256910 2.871650 5.251594 5.704647 13 H 3.462653 6.790475 3.203352 5.639633 6.352528 14 H 2.322389 5.913351 3.287929 5.156381 5.141223 15 H 3.020576 6.516645 4.020389 5.834260 5.603683 11 12 13 14 15 11 H 0.000000 12 H 3.964898 0.000000 13 H 4.697828 0.751356 0.000000 14 H 2.924193 2.603531 3.254571 0.000000 15 H 3.257716 3.158483 3.763918 0.762979 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0562264 3.4231438 2.2292055 Leave Link 202 at Sun Jun 1 18:33:26 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 228.3939622042 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:33:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 5998. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 937 NPtTot= 118868 NUsed= 125488 NTot= 125520 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:33:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:33:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992397836469 Leave Link 401 at Sun Jun 1 18:33:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125487 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309520. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 59320412 LenX= 59320412 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.681547933672 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.681547933672 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 7.49D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.04D-03 MaxDP=9.94D-03 OVMax= 2.42D-02 Cycle 2 Pass 0 IDiag 1: E= -249.682678024269 Delta-E= -0.001130090598 Rises=F Damp=T DIIS: error= 1.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.682678024269 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 7.49D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: -0.998D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.980D+00 0.198D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.02D-04 MaxDP=6.29D-03 DE=-1.13D-03 OVMax= 7.93D-03 Cycle 3 Pass 0 IDiag 1: E= -249.683655280788 Delta-E= -0.000977256519 Rises=F Damp=F DIIS: error= 2.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683655280788 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 2.92D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.808D+00 0.151D+01 0.297D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D+00 0.258D+00 0.880D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=8.12D-04 MaxDP=2.30D-02 DE=-9.77D-04 OVMax= 2.67D-02 Cycle 4 Pass 0 IDiag 1: E= -249.681722663725 Delta-E= 0.001932617063 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.683655280788 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 6.38D-03 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.28D-04 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.190D+00 0.334D+00 0.643D+00 0.213D+00 Coeff-En: 0.000D+00 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.211D-01 0.371D-01 0.782D+00 0.202D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=1.22D-02 DE= 1.93D-03 OVMax= 1.29D-02 Cycle 5 Pass 0 IDiag 1: E= -249.683798479605 Delta-E= -0.002075815880 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683798479605 IErMin= 5 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.383D-01 0.564D-01 0.487D+00 0.549D-01 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.401D+00 0.000D+00 0.599D+00 Coeff: -0.376D-01 0.555D-01 0.486D+00 0.540D-01 0.442D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=4.18D-03 DE=-2.08D-03 OVMax= 5.12D-03 Cycle 6 Pass 0 IDiag 1: E= -249.683971125960 Delta-E= -0.000172646355 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683971125960 IErMin= 6 ErrMin= 5.33D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-02-0.235D-01 0.196D+00-0.139D-01 0.308D+00 0.524D+00 Coeff: 0.938D-02-0.235D-01 0.196D+00-0.139D-01 0.308D+00 0.524D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=1.49D-04 DE=-1.73D-04 OVMax= 3.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.683973777316 Delta-E= -0.000002651355 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.683973777316 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=1.49D-04 DE=-2.65D-06 OVMax= 2.17D-04 Cycle 8 Pass 1 IDiag 1: E= -249.683973614641 Delta-E= 0.000000162674 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.683973777316 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 3.90D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D+00 0.340D+00 Coeff: 0.660D+00 0.340D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.80D-04 DE= 1.63D-07 OVMax= 2.28D-04 Cycle 9 Pass 1 IDiag 1: E= -249.683973840078 Delta-E= -0.000000225436 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.683973840078 IErMin= 3 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D+00 0.257D+00 0.381D+00 Coeff: 0.361D+00 0.257D+00 0.381D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.88D-05 DE=-2.25D-07 OVMax= 6.96D-05 Cycle 10 Pass 1 IDiag 1: E= -249.683973862008 Delta-E= -0.000000021930 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.683973862008 IErMin= 4 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-02 0.710D-01 0.228D+00 0.698D+00 Coeff: 0.328D-02 0.710D-01 0.228D+00 0.698D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.09D-05 DE=-2.19D-08 OVMax= 4.73D-05 Cycle 11 Pass 1 IDiag 1: E= -249.683973863421 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.683973863421 IErMin= 5 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.352D-01 0.138D+00 0.556D+00 0.303D+00 Coeff: -0.324D-01 0.352D-01 0.138D+00 0.556D+00 0.303D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=7.37D-06 DE=-1.41D-09 OVMax= 1.50D-05 Cycle 12 Pass 1 IDiag 1: E= -249.683973864557 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.683973864557 IErMin= 6 ErrMin= 8.54D-07 ErrMax= 8.54D-07 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-02 0.784D-02-0.368D-02 0.104D+00 0.993D-02 0.891D+00 Coeff: -0.908D-02 0.784D-02-0.368D-02 0.104D+00 0.993D-02 0.891D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.46D-06 DE=-1.14D-09 OVMax= 7.90D-06 Cycle 13 Pass 1 IDiag 1: E= -249.683973864603 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.683973864603 IErMin= 7 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 4.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.250D-02-0.446D-01-0.688D-01-0.100D+00 0.584D+00 Coeff-Com: 0.630D+00 Coeff: 0.204D-02-0.250D-02-0.446D-01-0.688D-01-0.100D+00 0.584D+00 Coeff: 0.630D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=1.01D-06 DE=-4.55D-11 OVMax= 2.71D-06 Cycle 14 Pass 1 IDiag 1: E= -249.683973864626 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.683973864626 IErMin= 8 ErrMin= 7.69D-08 ErrMax= 7.69D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.847D-03-0.158D-01-0.274D-01-0.376D-01 0.151D+00 Coeff-Com: 0.195D+00 0.734D+00 Coeff: 0.141D-02-0.847D-03-0.158D-01-0.274D-01-0.376D-01 0.151D+00 Coeff: 0.195D+00 0.734D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.94D-07 DE=-2.34D-11 OVMax= 4.47D-07 Cycle 15 Pass 1 IDiag 1: E= -249.683973864626 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.683973864626 IErMin= 9 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.304D-03-0.553D-02-0.104D-01-0.139D-01 0.393D-01 Coeff-Com: 0.588D-01 0.383D+00 0.548D+00 Coeff: 0.602D-03-0.304D-03-0.553D-02-0.104D-01-0.139D-01 0.393D-01 Coeff: 0.588D-01 0.383D+00 0.548D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=5.03D-08 DE=-3.41D-13 OVMax= 1.54D-07 SCF Done: E(RB+HF-LYP) = -249.683973865 A.U. after 15 cycles Convg = 0.3617D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481753042001D+02 PE=-1.015480417951D+03 EE= 2.892271776817D+02 Leave Link 502 at Sun Jun 1 18:33:56 2008, MaxMem= 62914560 cpu: 31.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 5998. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:33:58 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:33:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:34:08 2008, MaxMem= 62914560 cpu: 8.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.12950232D+00-1.54865553D-01 8.94959726D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002350861 0.002098300 -0.000516355 2 6 -0.005080999 0.001106017 -0.005630908 3 6 -0.000514074 -0.000147348 0.005827262 4 6 0.005870541 0.000093271 -0.004179567 5 6 0.000363683 -0.001784775 0.002029674 6 7 0.000718843 -0.001644701 -0.000563354 7 1 0.000318361 0.000011369 -0.000766131 8 1 -0.000650112 -0.001429629 0.000215551 9 1 0.001246203 -0.001786263 0.001221966 10 1 -0.001537232 0.001704254 0.000313632 11 1 0.001562993 0.000581111 -0.000098232 12 1 -0.000024177 0.000046270 0.000954294 13 1 -0.000101100 0.000249236 -0.000052517 14 1 0.000846764 0.000575788 0.000975576 15 1 -0.000668833 0.000327101 0.000269109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870541 RMS 0.002040224 Leave Link 716 at Sun Jun 1 18:34:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004859833 RMS 0.001075765 Search for a local minimum. Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 5.23D-01 RLast= 3.57D-01 DXMaxT set to 7.74D-01 Eigenvalues --- 0.00167 0.00259 0.00316 0.00699 0.01335 Eigenvalues --- 0.01438 0.01776 0.01932 0.01983 0.01987 Eigenvalues --- 0.02348 0.02771 0.03356 0.05788 0.06278 Eigenvalues --- 0.10199 0.10633 0.13044 0.13711 0.14792 Eigenvalues --- 0.15585 0.15629 0.16005 0.19078 0.21319 Eigenvalues --- 0.24688 0.35192 0.35208 0.35232 0.35251 Eigenvalues --- 0.35481 0.36790 0.38528 0.39864 0.40691 Eigenvalues --- 0.44289 0.48580 0.54176 0.669481000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.07823255D-04. Quartic linear search produced a step of -0.29188. Iteration 1 RMS(Cart)= 0.08322896 RMS(Int)= 0.00269075 Iteration 2 RMS(Cart)= 0.00283330 RMS(Int)= 0.00108225 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00108224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83061 -0.00070 -0.00002 -0.00768 -0.00774 2.82287 R2 2.43806 0.00265 0.00042 0.00229 0.00237 2.44043 R3 2.07267 0.00019 0.00010 -0.00047 -0.00036 2.07231 R4 6.05339 -0.00028 0.02444 -0.01180 0.01278 6.06617 R5 2.65917 0.00486 0.00430 -0.00081 0.00334 2.66251 R6 2.06567 -0.00051 -0.00064 0.00002 -0.00062 2.06505 R7 2.65800 0.00398 0.00389 -0.00187 0.00193 2.65993 R8 2.07135 -0.00082 -0.00128 -0.00005 -0.00133 2.07002 R9 2.84231 -0.00233 -0.00196 -0.00321 -0.00513 2.83718 R10 2.06569 -0.00051 -0.00051 -0.00025 -0.00076 2.06493 R11 2.43860 0.00227 0.00011 0.00046 -0.00068 2.43792 R12 2.06861 0.00148 0.00142 -0.00029 0.00114 2.06974 R13 5.65927 -0.00120 0.05405 -0.19393 -0.13805 5.52122 R14 5.26883 -0.00035 0.02215 -0.10709 -0.08490 5.18393 R15 4.38868 -0.00021 0.01797 -0.21905 -0.20267 4.18601 R16 1.41986 0.00020 0.00078 -0.00028 0.00050 1.42036 R17 1.44182 -0.00078 -0.00110 0.00025 -0.00086 1.44096 A1 1.98100 -0.00063 0.00153 -0.00495 -0.00274 1.97826 A2 2.09805 -0.00022 -0.00013 0.01002 0.01081 2.10886 A3 2.13867 0.00110 0.00233 -0.00518 -0.00443 2.13424 A4 1.09513 0.00106 0.00244 0.03827 0.04305 1.13818 A5 2.03240 -0.00052 -0.00278 0.00604 0.00310 2.03550 A6 2.03664 0.00136 0.00758 -0.00235 0.00517 2.04181 A7 2.15652 -0.00053 -0.00164 -0.00119 -0.00254 2.15398 A8 2.14306 -0.00021 -0.00150 -0.00084 -0.00251 2.14054 A9 2.06950 0.00022 0.00106 0.00057 0.00172 2.07122 A10 2.07062 -0.00001 0.00044 0.00028 0.00080 2.07142 A11 2.03309 0.00005 -0.00025 0.00164 0.00140 2.03450 A12 2.15911 -0.00072 -0.00313 0.00138 -0.00178 2.15733 A13 2.03565 0.00086 0.00550 -0.00068 0.00480 2.04045 A14 1.97677 -0.00027 0.00023 -0.00263 -0.00184 1.97493 A15 2.09449 -0.00012 -0.00042 0.00289 0.00270 2.09719 A16 2.14750 0.00068 0.00285 -0.00275 -0.00060 2.14690 A17 1.32177 -0.00002 0.01711 0.01549 0.03352 1.35528 A18 2.36210 0.00142 -0.00178 0.00634 0.00409 2.36618 A19 1.93980 0.00032 -0.02220 -0.01539 -0.03928 1.90052 A20 2.10608 -0.00106 -0.00050 -0.07667 -0.07934 2.02674 A21 1.05487 0.00094 0.00109 0.07627 0.08223 1.13710 A22 2.24449 -0.00020 0.00015 0.00041 0.00058 2.24506 A23 2.62918 0.00036 -0.00098 -0.00314 -0.00434 2.62485 A24 2.26885 -0.00021 0.00264 -0.00539 -0.00262 2.26622 A25 2.66457 0.00041 -0.00366 0.00461 0.00059 2.66516 A26 2.68851 -0.00061 0.01166 -0.09292 -0.07958 2.60893 A27 2.73043 0.00090 -0.00369 -0.02219 -0.02542 2.70501 D1 0.23616 0.00021 0.01333 -0.02013 -0.00705 0.22911 D2 3.03298 0.00099 0.02259 -0.01317 0.00938 3.04236 D3 -2.53414 -0.00071 0.00211 -0.01846 -0.01592 -2.55006 D4 0.26268 0.00007 0.01137 -0.01151 0.00050 0.26318 D5 -2.23684 -0.00002 0.00064 0.07892 0.08017 -2.15667 D6 0.32939 0.00004 0.01415 0.03970 0.05310 0.38248 D7 -0.13075 -0.00050 -0.01106 0.01259 0.00178 -0.12896 D8 2.51028 -0.00010 -0.01349 -0.00433 -0.01674 2.49354 D9 2.62977 0.00012 -0.00009 0.01454 0.01448 2.64425 D10 -1.01239 0.00051 -0.00251 -0.00238 -0.00404 -1.01643 D11 0.33436 0.00067 -0.00220 0.10627 0.10341 0.43777 D12 -0.11871 -0.00004 -0.00452 0.01154 0.00724 -0.11147 D13 3.02596 -0.00019 -0.00540 0.00945 0.00421 3.03018 D14 -2.88949 -0.00128 -0.01627 0.00416 -0.01211 -2.90160 D15 0.25518 -0.00143 -0.01715 0.00207 -0.01514 0.24004 D16 -0.11251 -0.00060 -0.00762 0.00436 -0.00324 -0.11575 D17 -2.89026 -0.00141 -0.01567 -0.00290 -0.01857 -2.90883 D18 3.02600 -0.00044 -0.00673 0.00645 -0.00021 3.02579 D19 0.24826 -0.00125 -0.01478 -0.00081 -0.01554 0.23271 D20 0.22205 0.00048 0.01138 -0.01382 -0.00244 0.21960 D21 -2.55304 -0.00046 0.00322 -0.00638 -0.00298 -2.55601 D22 3.02608 0.00091 0.01722 -0.00668 0.01048 3.03657 D23 0.25099 -0.00004 0.00906 0.00076 0.00995 0.26095 D24 -2.26214 -0.00043 0.01766 0.03565 0.05327 -2.20886 D25 0.34669 0.00014 0.02005 0.03153 0.05155 0.39824 D26 -0.10265 -0.00020 -0.00191 0.00493 0.00294 -0.09971 D27 2.37777 -0.00118 -0.00219 -0.05735 -0.05874 2.31903 D28 2.65971 0.00058 0.00578 -0.00141 0.00427 2.66399 D29 -1.14305 -0.00040 0.00550 -0.06369 -0.05741 -1.20046 D30 0.27710 0.00008 0.01099 0.03598 0.04625 0.32335 D31 -2.22200 -0.00051 -0.00404 0.06178 0.05479 -2.16721 D32 2.40075 0.00024 -0.03181 -0.02336 -0.05173 2.34901 D33 -2.31917 -0.00018 -0.00474 0.05160 0.04469 -2.27448 D34 2.47163 0.00036 -0.02034 -0.04025 -0.05798 2.41365 Item Value Threshold Converged? Maximum Force 0.004860 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.295043 0.001800 NO RMS Displacement 0.084034 0.001200 NO Predicted change in Energy=-3.969940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:34:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704957 -0.503438 -0.630850 2 6 0 0.363124 -0.627111 0.818041 3 6 0 1.230878 0.008537 1.728024 4 6 0 2.436122 0.616676 1.329505 5 6 0 2.842062 0.427344 -0.103491 6 7 0 1.897995 -0.054864 -0.838716 7 1 0 0.956472 0.030243 2.788282 8 1 0 -0.083092 -0.446127 -1.391288 9 1 0 -0.663646 -0.909849 1.062922 10 1 0 3.217359 0.925996 2.028085 11 1 0 3.901896 0.355508 -0.370304 12 1 0 1.471997 1.205459 -3.237749 13 1 0 1.014956 1.560571 -3.717272 14 1 0 2.756656 -1.089493 -2.599140 15 1 0 3.309217 -1.476069 -2.955059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493797 0.000000 3 C 2.470425 1.408942 0.000000 4 C 2.845098 2.471017 1.407574 0.000000 5 C 2.389912 2.847145 2.475028 1.501370 0.000000 6 N 1.291421 2.329837 2.652776 2.332752 1.290094 7 H 3.469659 2.160098 1.095406 2.159004 3.474980 8 H 1.096618 2.261194 3.415164 3.857293 3.313291 9 H 2.215199 1.092778 2.207944 3.465532 3.929198 10 H 3.927515 3.467421 2.208591 1.092714 2.221062 11 H 3.320556 3.860131 3.414339 2.259658 1.095261 12 H 3.210079 4.586649 5.113675 4.704893 3.508008 13 H 3.725887 5.077392 5.666276 5.327346 4.204990 14 H 2.902946 4.197609 4.717841 4.295115 2.921703 15 H 3.623553 4.861736 5.334306 4.847615 3.460152 6 7 8 9 10 6 N 0.000000 7 H 3.748176 0.000000 8 H 2.093592 4.333177 0.000000 9 H 3.302913 2.546649 2.564221 0.000000 10 H 3.304747 2.547917 4.946494 4.400462 0.000000 11 H 2.098435 4.331048 4.191080 4.949691 2.558577 12 H 2.743219 6.161165 2.924971 5.247025 5.554583 13 H 3.416939 6.683379 3.262323 5.636571 6.185660 14 H 2.215140 5.789540 3.152299 5.014124 5.068101 15 H 2.913808 6.386732 3.874780 5.678770 5.532637 11 12 13 14 15 11 H 0.000000 12 H 3.853449 0.000000 13 H 4.581353 0.751620 0.000000 14 H 2.892630 2.706469 3.362525 0.000000 15 H 3.222871 3.262804 3.881468 0.762525 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0099483 3.4852431 2.2724558 Leave Link 202 at Sun Jun 1 18:34:13 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 228.9493967337 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:34:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 6015. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:34:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:34:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992666520478 Leave Link 401 at Sun Jun 1 18:34:24 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.681879904221 DIIS: error= 4.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.681879904221 IErMin= 1 ErrMin= 4.36D-03 ErrMax= 4.36D-03 EMaxC= 1.00D-01 BMatC= 9.02D-04 BMatP= 9.02D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.79D-04 MaxDP=1.00D-02 OVMax= 1.79D-02 Cycle 2 Pass 0 IDiag 1: E= -249.683089549937 Delta-E= -0.001209645717 Rises=F Damp=T DIIS: error= 2.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.683089549937 IErMin= 2 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 9.02D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.212D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.75D-04 MaxDP=6.64D-03 DE=-1.21D-03 OVMax= 9.56D-03 Cycle 3 Pass 0 IDiag 1: E= -249.684369943143 Delta-E= -0.001280393206 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.684369943143 IErMin= 3 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.801D+00 0.148D+01 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.792D+00 0.146D+01 0.328D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=3.85D-03 DE=-1.28D-03 OVMax= 7.17D-03 Cycle 4 Pass 0 IDiag 1: E= -249.684436740352 Delta-E= -0.000066797209 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.684436740352 IErMin= 4 ErrMin= 3.86D-04 ErrMax= 3.86D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.40D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: -0.255D+00 0.466D+00 0.266D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.157D+00 0.843D+00 Coeff: -0.254D+00 0.464D+00 0.266D+00 0.525D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=1.26D-03 DE=-6.68D-05 OVMax= 1.97D-03 Cycle 5 Pass 0 IDiag 1: E= -249.684446133854 Delta-E= -0.000009393501 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.684446133854 IErMin= 5 ErrMin= 7.99D-05 ErrMax= 7.99D-05 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.114D+00 0.130D+00 0.290D+00 0.530D+00 Coeff: -0.644D-01 0.114D+00 0.130D+00 0.290D+00 0.530D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.14D-04 DE=-9.39D-06 OVMax= 6.49D-04 Cycle 6 Pass 0 IDiag 1: E= -249.684447111674 Delta-E= -0.000000977821 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.684447111674 IErMin= 6 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.304D-01 0.581D-01 0.128D+00 0.309D+00 0.492D+00 Coeff: -0.177D-01 0.304D-01 0.581D-01 0.128D+00 0.309D+00 0.492D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.06D-04 DE=-9.78D-07 OVMax= 2.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.684455086326 Delta-E= -0.000007974651 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.684455086326 IErMin= 1 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=1.06D-04 DE=-7.97D-06 OVMax= 3.38D-04 Cycle 8 Pass 1 IDiag 1: E= -249.684454931469 Delta-E= 0.000000154857 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.684455086326 IErMin= 1 ErrMin= 1.65D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D+00 0.304D+00 Coeff: 0.696D+00 0.304D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.34D-04 DE= 1.55D-07 OVMax= 2.46D-04 Cycle 9 Pass 1 IDiag 1: E= -249.684455140310 Delta-E= -0.000000208841 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.684455140310 IErMin= 3 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-01 0.113D+00 0.796D+00 Coeff: 0.904D-01 0.113D+00 0.796D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.09D-05 DE=-2.09D-07 OVMax= 4.86D-05 Cycle 10 Pass 1 IDiag 1: E= -249.684455142036 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.684455142036 IErMin= 4 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.423D-01 0.539D+00 0.431D+00 Coeff: -0.123D-01 0.423D-01 0.539D+00 0.431D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=1.80D-05 DE=-1.73D-09 OVMax= 2.10D-05 Cycle 11 Pass 1 IDiag 1: E= -249.684455143251 Delta-E= -0.000000001215 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.684455143251 IErMin= 5 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.194D-01 0.340D+00 0.337D+00 0.323D+00 Coeff: -0.191D-01 0.194D-01 0.340D+00 0.337D+00 0.323D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.85D-06 DE=-1.21D-09 OVMax= 1.39D-05 Cycle 12 Pass 1 IDiag 1: E= -249.684455143576 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.684455143576 IErMin= 6 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-02-0.140D-02 0.557D-01 0.559D-01 0.134D+00 0.760D+00 Coeff: -0.500D-02-0.140D-02 0.557D-01 0.559D-01 0.134D+00 0.760D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=8.14D-07 DE=-3.26D-10 OVMax= 2.92D-06 Cycle 13 Pass 1 IDiag 1: E= -249.684455143590 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.684455143590 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 8.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.527D-02-0.331D-01-0.379D-01 0.490D-02 0.382D+00 Coeff-Com: 0.689D+00 Coeff: 0.104D-02-0.527D-02-0.331D-01-0.379D-01 0.490D-02 0.382D+00 Coeff: 0.689D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=3.38D-07 DE=-1.39D-11 OVMax= 1.27D-06 Cycle 14 Pass 1 IDiag 1: E= -249.684455143590 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -249.684455143590 IErMin= 8 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-03-0.180D-02-0.162D-01-0.209D-01-0.183D-01 0.303D-01 Coeff-Com: 0.230D+00 0.796D+00 Coeff: 0.908D-03-0.180D-02-0.162D-01-0.209D-01-0.183D-01 0.303D-01 Coeff: 0.230D+00 0.796D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.53D-07 DE= 5.12D-13 OVMax= 6.42D-07 Cycle 15 Pass 1 IDiag 1: E= -249.684455143594 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.03D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.684455143594 IErMin= 9 ErrMin= 9.03D-09 ErrMax= 9.03D-09 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.443D-03-0.515D-02-0.680D-02-0.775D-02-0.206D-01 Coeff-Com: 0.240D-01 0.321D+00 0.696D+00 Coeff: 0.349D-03-0.443D-03-0.515D-02-0.680D-02-0.775D-02-0.206D-01 Coeff: 0.240D-01 0.321D+00 0.696D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=4.56D-08 DE=-4.43D-12 OVMax= 1.22D-07 SCF Done: E(RB+HF-LYP) = -249.684455144 A.U. after 15 cycles Convg = 0.3418D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481810626349D+02 PE=-1.016618134160D+03 EE= 2.898032196480D+02 Leave Link 502 at Sun Jun 1 18:34:42 2008, MaxMem= 62914560 cpu: 31.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1173 LenP2D= 6015. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:34:43 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:34:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:34:54 2008, MaxMem= 62914560 cpu: 8.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.16569075D+00-2.09296223D-01 7.10631187D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776969 0.002357742 -0.000794513 2 6 -0.004228842 0.000163603 -0.003519654 3 6 -0.000194900 0.000108312 0.004147874 4 6 0.004215488 0.001154776 -0.002862008 5 6 0.001171730 -0.001768287 0.002693498 6 7 -0.000084085 -0.002447520 -0.002400984 7 1 0.000264635 -0.000059165 -0.000533133 8 1 -0.001040639 -0.001356711 0.000810341 9 1 0.000857186 -0.001076680 0.000830714 10 1 -0.001041281 0.001119232 0.000126805 11 1 0.001176504 0.000544658 0.000176170 12 1 0.000141019 -0.000354149 0.001129463 13 1 -0.000197176 0.000311177 -0.000258909 14 1 0.000318469 0.001604507 0.001206218 15 1 0.000418863 -0.000301494 -0.000751880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228842 RMS 0.001665901 Leave Link 716 at Sun Jun 1 18:34:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003830905 RMS 0.000956361 Search for a local minimum. Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Trust test= 1.21D+00 RLast= 3.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00265 0.00302 0.00830 0.01337 Eigenvalues --- 0.01442 0.01768 0.01930 0.01983 0.01985 Eigenvalues --- 0.02357 0.02716 0.03433 0.05324 0.05999 Eigenvalues --- 0.10189 0.10664 0.12890 0.13559 0.14652 Eigenvalues --- 0.15561 0.15691 0.16003 0.18914 0.21340 Eigenvalues --- 0.24713 0.35181 0.35204 0.35232 0.35251 Eigenvalues --- 0.35444 0.36801 0.38607 0.39715 0.40470 Eigenvalues --- 0.44287 0.48177 0.54979 0.638501000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.77320022D-04. Quartic linear search produced a step of 0.31394. Iteration 1 RMS(Cart)= 0.05939958 RMS(Int)= 0.00784253 Iteration 2 RMS(Cart)= 0.00912218 RMS(Int)= 0.00071627 Iteration 3 RMS(Cart)= 0.00003220 RMS(Int)= 0.00071593 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82287 0.00018 -0.00243 -0.00427 -0.00662 2.81625 R2 2.44043 0.00244 0.00074 0.00397 0.00519 2.44563 R3 2.07231 0.00012 -0.00011 -0.00051 -0.00062 2.07169 R4 6.06617 0.00016 0.00401 -0.06914 -0.06638 5.99979 R5 2.66251 0.00383 0.00105 0.00067 0.00171 2.66423 R6 2.06505 -0.00034 -0.00019 0.00010 -0.00010 2.06495 R7 2.65993 0.00293 0.00060 -0.00073 -0.00025 2.65968 R8 2.07002 -0.00058 -0.00042 -0.00036 -0.00078 2.06924 R9 2.83718 -0.00159 -0.00161 -0.00267 -0.00435 2.83283 R10 2.06493 -0.00035 -0.00024 -0.00044 -0.00068 2.06425 R11 2.43792 0.00309 -0.00021 0.00281 0.00180 2.43972 R12 2.06974 0.00106 0.00036 -0.00037 -0.00002 2.06973 R13 5.52122 -0.00066 -0.04334 -0.23083 -0.27347 5.24775 R14 5.18393 -0.00080 -0.02665 -0.12499 -0.15030 5.03363 R15 4.18601 -0.00005 -0.06363 -0.14692 -0.21101 3.97500 R16 1.42036 0.00043 0.00016 -0.00055 -0.00039 1.41997 R17 1.44096 0.00081 -0.00027 0.00391 0.00364 1.44460 A1 1.97826 -0.00036 -0.00086 -0.00238 -0.00296 1.97530 A2 2.10886 -0.00069 0.00339 0.00244 0.00695 2.11581 A3 2.13424 0.00127 -0.00139 0.00146 -0.00155 2.13270 A4 1.13818 0.00162 0.01352 0.03414 0.04980 1.18798 A5 2.03550 -0.00034 0.00097 0.00615 0.00699 2.04249 A6 2.04181 0.00084 0.00162 -0.00245 -0.00070 2.04111 A7 2.15398 -0.00032 -0.00080 -0.00157 -0.00242 2.15156 A8 2.14054 0.00001 -0.00079 -0.00186 -0.00272 2.13782 A9 2.07122 0.00008 0.00054 0.00090 0.00146 2.07268 A10 2.07142 -0.00009 0.00025 0.00097 0.00125 2.07267 A11 2.03450 0.00006 0.00044 -0.00045 0.00000 2.03449 A12 2.15733 -0.00039 -0.00056 0.00212 0.00172 2.15905 A13 2.04045 0.00042 0.00151 0.00051 0.00186 2.04231 A14 1.97493 0.00008 -0.00058 0.00303 0.00291 1.97784 A15 2.09719 -0.00035 0.00085 0.00022 0.00152 2.09871 A16 2.14690 0.00060 -0.00019 -0.00296 -0.00401 2.14290 A17 1.35528 -0.00013 0.01052 -0.03228 -0.02046 1.33483 A18 2.36618 0.00037 0.00128 -0.00168 -0.00094 2.36524 A19 1.90052 0.00167 -0.01233 0.07072 0.05781 1.95833 A20 2.02674 -0.00064 -0.02491 -0.04061 -0.06693 1.95981 A21 1.13710 0.00041 0.02581 0.02040 0.04811 1.18521 A22 2.24506 -0.00025 0.00018 0.00182 0.00184 2.24690 A23 2.62485 0.00029 -0.00136 0.00773 0.00634 2.63119 A24 2.26622 -0.00022 -0.00082 -0.00692 -0.00826 2.25796 A25 2.66516 0.00055 0.00018 0.01690 0.01718 2.68234 A26 2.60893 -0.00032 -0.02498 -0.05285 -0.07557 2.53336 A27 2.70501 0.00155 -0.00798 0.03536 0.02748 2.73249 D1 0.22911 0.00034 -0.00221 -0.01384 -0.01662 0.21249 D2 3.04236 0.00085 0.00294 -0.00761 -0.00501 3.03735 D3 -2.55006 -0.00055 -0.00500 -0.01835 -0.02308 -2.57314 D4 0.26318 -0.00005 0.00016 -0.01212 -0.01147 0.25172 D5 -2.15667 -0.00014 0.02517 0.03072 0.05712 -2.09955 D6 0.38248 -0.00021 0.01667 0.00776 0.02457 0.40705 D7 -0.12896 -0.00051 0.00056 0.01114 0.01204 -0.11692 D8 2.49354 0.00025 -0.00525 0.03155 0.02676 2.52030 D9 2.64425 -0.00006 0.00455 0.01594 0.02055 2.66480 D10 -1.01643 0.00070 -0.00127 0.03635 0.03528 -0.98116 D11 0.43777 0.00000 0.03247 0.04706 0.07881 0.51658 D12 -0.11147 -0.00004 0.00227 0.01023 0.01300 -0.09847 D13 3.03018 -0.00020 0.00132 0.00768 0.00924 3.03942 D14 -2.90160 -0.00081 -0.00380 0.00361 0.00007 -2.90153 D15 0.24004 -0.00098 -0.00475 0.00105 -0.00368 0.23636 D16 -0.11575 -0.00065 -0.00102 -0.00216 -0.00316 -0.11891 D17 -2.90883 -0.00105 -0.00583 -0.00946 -0.01553 -2.92436 D18 3.02579 -0.00048 -0.00007 0.00040 0.00059 3.02638 D19 0.23271 -0.00089 -0.00488 -0.00690 -0.01178 0.22093 D20 0.21960 0.00061 -0.00077 -0.00283 -0.00376 0.21585 D21 -2.55601 -0.00042 -0.00093 -0.00301 -0.00405 -2.56007 D22 3.03657 0.00082 0.00329 0.00432 0.00777 3.04433 D23 0.26095 -0.00020 0.00312 0.00414 0.00747 0.26842 D24 -2.20886 -0.00101 0.01672 -0.03971 -0.02352 -2.23238 D25 0.39824 -0.00010 0.01618 -0.00673 0.00886 0.40710 D26 -0.09971 -0.00019 0.00092 -0.00232 -0.00139 -0.10109 D27 2.31903 -0.00132 -0.01844 -0.04064 -0.05910 2.25993 D28 2.66399 0.00064 0.00134 -0.00132 0.00030 2.66428 D29 -1.20046 -0.00049 -0.01802 -0.03964 -0.05742 -1.25788 D30 0.32335 -0.00054 0.01452 -0.02999 -0.01616 0.30718 D31 -2.16721 -0.00057 0.01720 0.01143 0.02671 -2.14050 D32 2.34901 0.00091 -0.01624 0.05500 0.04030 2.38931 D33 -2.27448 0.00004 0.01403 0.01831 0.03317 -2.24131 D34 2.41365 0.00090 -0.01820 0.01946 0.00155 2.41521 Item Value Threshold Converged? Maximum Force 0.003831 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.231715 0.001800 NO RMS Displacement 0.065589 0.001200 NO Predicted change in Energy=-5.124095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:34:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685311 -0.558927 -0.642602 2 6 0 0.353401 -0.622871 0.808855 3 6 0 1.232074 0.031284 1.696373 4 6 0 2.436941 0.620674 1.269987 5 6 0 2.829202 0.386909 -0.157843 6 7 0 1.879418 -0.116328 -0.873009 7 1 0 0.965402 0.085816 2.756996 8 1 0 -0.101911 -0.540026 -1.405344 9 1 0 -0.672759 -0.892020 1.070780 10 1 0 3.221624 0.957035 1.951433 11 1 0 3.886073 0.304966 -0.433318 12 1 0 1.489696 1.238865 -3.132827 13 1 0 1.043591 1.629158 -3.594654 14 1 0 2.772310 -1.061648 -2.526412 15 1 0 3.336580 -1.439503 -2.877425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490296 0.000000 3 C 2.473481 1.409849 0.000000 4 C 2.849152 2.469855 1.407441 0.000000 5 C 2.392878 2.843194 2.472934 1.499071 0.000000 6 N 1.294169 2.326796 2.653784 2.333760 1.291046 7 H 3.471515 2.161490 1.094993 2.159328 3.472851 8 H 1.096289 2.262045 3.424406 3.866573 3.317663 9 H 2.211557 1.092727 2.207317 3.463837 3.925418 10 H 3.931926 3.468183 2.209158 1.092353 2.219928 11 H 3.321895 3.857933 3.413825 2.258518 1.095253 12 H 3.174951 4.504895 4.984556 4.545790 3.372037 13 H 3.691977 4.993885 5.530253 5.159767 4.067341 14 H 2.856051 4.143386 4.625877 4.165972 2.776990 15 H 3.577579 4.811954 5.245168 4.717489 3.315017 6 7 8 9 10 6 N 0.000000 7 H 3.748764 0.000000 8 H 2.094890 4.342339 0.000000 9 H 3.300549 2.546186 2.565338 0.000000 10 H 3.306221 2.549214 4.955303 4.400089 0.000000 11 H 2.097017 4.330872 4.190806 4.947529 2.560024 12 H 2.663683 6.024486 2.946500 5.185286 5.378541 13 H 3.339563 6.536932 3.287949 5.573910 5.996220 14 H 2.103479 5.700526 3.128902 4.983680 4.932348 15 H 2.809233 6.300459 3.846986 5.653570 5.392075 11 12 13 14 15 11 H 0.000000 12 H 3.728557 0.000000 13 H 4.452778 0.751414 0.000000 14 H 2.736630 2.702813 3.371950 0.000000 15 H 3.052666 3.263413 3.897293 0.764451 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9917283 3.5635784 2.3079128 Leave Link 202 at Sun Jun 1 18:34:59 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 229.5683314599 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:35:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6039. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 935 NPtTot= 118868 NUsed= 125474 NTot= 125506 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:35:02 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:35:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992648502160 Leave Link 401 at Sun Jun 1 18:35:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125473 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309506. IEnd= 161511 IEndB= 161511 NGot= 62914560 MDV= 59320426 LenX= 59320426 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.683014968832 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.683014968832 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 GapD= 0.069 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.07D-04 MaxDP=1.11D-02 OVMax= 2.04D-02 Cycle 2 Pass 0 IDiag 1: E= -249.684001650308 Delta-E= -0.000986681476 Rises=F Damp=T DIIS: error= 1.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.684001650308 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.109D+01 0.209D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=5.53D-04 MaxDP=7.21D-03 DE=-9.87D-04 OVMax= 1.46D-02 Cycle 3 Pass 0 IDiag 1: E= -249.684962677341 Delta-E= -0.000961027033 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.684962677341 IErMin= 3 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.812D+00 0.151D+01 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.800D+00 0.149D+01 0.313D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=4.63D-03 DE=-9.61D-04 OVMax= 1.04D-02 Cycle 4 Pass 0 IDiag 1: E= -249.685098142564 Delta-E= -0.000135465223 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685098142564 IErMin= 4 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: -0.402D+00 0.740D+00 0.240D+00 0.421D+00 Coeff-En: 0.000D+00 0.000D+00 0.669D-01 0.933D+00 Coeff: -0.400D+00 0.738D+00 0.239D+00 0.423D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=1.41D-03 DE=-1.35D-04 OVMax= 2.51D-03 Cycle 5 Pass 0 IDiag 1: E= -249.685112505691 Delta-E= -0.000014363127 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685112505691 IErMin= 5 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-01 0.161D+00 0.909D-01 0.202D+00 0.636D+00 Coeff: -0.890D-01 0.161D+00 0.909D-01 0.202D+00 0.636D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=3.39D-04 DE=-1.44D-05 OVMax= 6.52D-04 Cycle 6 Pass 0 IDiag 1: E= -249.685113127150 Delta-E= -0.000000621459 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685113127150 IErMin= 6 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.364D-01 0.411D-01 0.892D-01 0.417D+00 0.437D+00 Coeff: -0.209D-01 0.364D-01 0.411D-01 0.892D-01 0.417D+00 0.437D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.27D-04 DE=-6.21D-07 OVMax= 2.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.685120864001 Delta-E= -0.000007736851 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.685120864001 IErMin= 1 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.88D-06 MaxDP=1.27D-04 DE=-7.74D-06 OVMax= 4.30D-04 Cycle 8 Pass 1 IDiag 1: E= -249.685120713974 Delta-E= 0.000000150027 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.685120864001 IErMin= 1 ErrMin= 1.57D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D+00 0.304D+00 Coeff: 0.696D+00 0.304D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.55D-06 MaxDP=1.33D-04 DE= 1.50D-07 OVMax= 2.64D-04 Cycle 9 Pass 1 IDiag 1: E= -249.685120935403 Delta-E= -0.000000221429 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.685120935403 IErMin= 3 ErrMin= 4.26D-06 ErrMax= 4.26D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-01 0.103D+00 0.825D+00 Coeff: 0.714D-01 0.103D+00 0.825D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.06D-05 DE=-2.21D-07 OVMax= 6.45D-05 Cycle 10 Pass 1 IDiag 1: E= -249.685120938241 Delta-E= -0.000000002837 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685120938241 IErMin= 4 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.255D-01 0.481D+00 0.511D+00 Coeff: -0.178D-01 0.255D-01 0.481D+00 0.511D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.12D-05 DE=-2.84D-09 OVMax= 3.30D-05 Cycle 11 Pass 1 IDiag 1: E= -249.685120939117 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685120939117 IErMin= 5 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.677D-02 0.299D+00 0.409D+00 0.307D+00 Coeff: -0.212D-01 0.677D-02 0.299D+00 0.409D+00 0.307D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=7.79D-06 DE=-8.77D-10 OVMax= 1.06D-05 Cycle 12 Pass 1 IDiag 1: E= -249.685120939508 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685120939508 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01-0.764D-02 0.688D-01 0.146D+00 0.161D+00 0.643D+00 Coeff: -0.110D-01-0.764D-02 0.688D-01 0.146D+00 0.161D+00 0.643D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.47D-06 DE=-3.91D-10 OVMax= 5.15D-06 Cycle 13 Pass 1 IDiag 1: E= -249.685120939555 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.685120939555 IErMin= 7 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 6.57D-12 BMatP= 2.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.704D-02-0.513D-01-0.664D-01-0.729D-01 0.267D+00 Coeff-Com: 0.928D+00 Coeff: 0.254D-02-0.704D-02-0.513D-01-0.664D-01-0.729D-01 0.267D+00 Coeff: 0.928D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=1.08D-06 DE=-4.69D-11 OVMax= 4.11D-06 Cycle 14 Pass 1 IDiag 1: E= -249.685120939562 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.685120939562 IErMin= 8 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 6.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.354D-02-0.291D-01-0.421D-01-0.454D-01 0.111D+00 Coeff-Com: 0.489D+00 0.519D+00 Coeff: 0.166D-02-0.354D-02-0.291D-01-0.421D-01-0.454D-01 0.111D+00 Coeff: 0.489D+00 0.519D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.86D-07 DE=-7.28D-12 OVMax= 5.58D-07 Cycle 15 Pass 1 IDiag 1: E= -249.685120939565 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.685120939565 IErMin= 9 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 3.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.489D-03-0.461D-02-0.800D-02-0.914D-02 0.935D-02 Coeff-Com: 0.594D-01 0.213D+00 0.740D+00 Coeff: 0.364D-03-0.489D-03-0.461D-02-0.800D-02-0.914D-02 0.935D-02 Coeff: 0.594D-01 0.213D+00 0.740D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=4.85D-08 DE=-2.50D-12 OVMax= 1.66D-07 SCF Done: E(RB+HF-LYP) = -249.685120940 A.U. after 15 cycles Convg = 0.4160D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481816412918D+02 PE=-1.017877228184D+03 EE= 2.904421344925D+02 Leave Link 502 at Sun Jun 1 18:35:23 2008, MaxMem= 62914560 cpu: 31.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6039. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:35:25 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:35:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:35:31 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.18088391D+00-2.95200508D-01 5.25013225D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076547 0.002918146 -0.001831009 2 6 -0.003884642 -0.000820810 -0.002017390 3 6 -0.000150130 0.000413553 0.003250774 4 6 0.003586758 0.001595601 -0.003106094 5 6 0.001537271 -0.001723252 0.004430274 6 7 -0.000598819 -0.003026498 -0.003231242 7 1 0.000196184 -0.000112107 -0.000421690 8 1 -0.001141708 -0.001136053 0.001048896 9 1 0.000629576 -0.000677831 0.000673906 10 1 -0.000851139 0.000795227 0.000174959 11 1 0.000913833 0.000878743 0.000508308 12 1 -0.000034956 -0.000465569 0.000909601 13 1 -0.000222506 0.000317511 -0.000361702 14 1 -0.000831636 0.001887448 0.001428845 15 1 0.000928463 -0.000844108 -0.001456435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430274 RMS 0.001714327 Leave Link 716 at Sun Jun 1 18:35:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003529236 RMS 0.000890451 Search for a local minimum. Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.30D+00 RLast= 4.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.00273 0.00294 0.00834 0.01295 Eigenvalues --- 0.01395 0.01757 0.01936 0.01969 0.01984 Eigenvalues --- 0.02286 0.02487 0.03109 0.04719 0.06409 Eigenvalues --- 0.10000 0.10557 0.12295 0.13552 0.14628 Eigenvalues --- 0.15439 0.15646 0.16001 0.18649 0.21371 Eigenvalues --- 0.24549 0.35161 0.35199 0.35232 0.35251 Eigenvalues --- 0.35424 0.36681 0.38705 0.39308 0.40040 Eigenvalues --- 0.44332 0.48112 0.50689 0.631581000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52017011D-04. Quartic linear search produced a step of 0.65804. Iteration 1 RMS(Cart)= 0.04896160 RMS(Int)= 0.00132698 Iteration 2 RMS(Cart)= 0.00135233 RMS(Int)= 0.00068318 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00068318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81625 0.00088 -0.00435 0.00043 -0.00380 2.81245 R2 2.44563 0.00137 0.00342 0.00273 0.00709 2.45271 R3 2.07169 0.00007 -0.00041 0.00007 -0.00034 2.07135 R4 5.99979 -0.00012 -0.04368 -0.02725 -0.07282 5.92696 R5 2.66423 0.00313 0.00113 0.00710 0.00827 2.67250 R6 2.06495 -0.00026 -0.00006 -0.00100 -0.00107 2.06389 R7 2.65968 0.00247 -0.00017 0.00579 0.00548 2.66516 R8 2.06924 -0.00046 -0.00051 -0.00228 -0.00280 2.06644 R9 2.83283 -0.00178 -0.00286 -0.00691 -0.00993 2.82290 R10 2.06425 -0.00026 -0.00045 -0.00110 -0.00154 2.06270 R11 2.43972 0.00353 0.00118 0.00804 0.00885 2.44857 R12 2.06973 0.00069 -0.00001 0.00115 0.00114 2.07086 R13 5.24775 0.00054 -0.17995 0.00027 -0.17967 5.06808 R14 5.03363 -0.00029 -0.09890 -0.01050 -0.10748 4.92615 R15 3.97500 -0.00082 -0.13885 -0.00706 -0.14572 3.82928 R16 1.41997 0.00052 -0.00026 0.00027 0.00002 1.41998 R17 1.44460 0.00177 0.00240 0.00489 0.00729 1.45189 A1 1.97530 0.00005 -0.00195 0.00438 0.00264 1.97794 A2 2.11581 -0.00110 0.00457 -0.00947 -0.00414 2.11168 A3 2.13270 0.00126 -0.00102 0.01346 0.01086 2.14356 A4 1.18798 0.00132 0.03277 0.01111 0.04572 1.23370 A5 2.04249 -0.00056 0.00460 -0.00218 0.00230 2.04479 A6 2.04111 0.00080 -0.00046 0.00968 0.00942 2.05053 A7 2.15156 -0.00017 -0.00159 -0.00487 -0.00668 2.14488 A8 2.13782 0.00010 -0.00179 -0.00335 -0.00512 2.13271 A9 2.07268 -0.00002 0.00096 0.00162 0.00257 2.07525 A10 2.07267 -0.00008 0.00082 0.00173 0.00253 2.07521 A11 2.03449 0.00009 0.00000 -0.00075 -0.00084 2.03365 A12 2.15905 -0.00046 0.00113 -0.00539 -0.00419 2.15486 A13 2.04231 0.00040 0.00122 0.00976 0.01083 2.05314 A14 1.97784 0.00030 0.00192 0.00615 0.00858 1.98642 A15 2.09871 -0.00042 0.00100 -0.00067 0.00054 2.09925 A16 2.14290 0.00051 -0.00264 0.00071 -0.00276 2.14013 A17 1.33483 0.00062 -0.01346 0.00264 -0.00955 1.32528 A18 2.36524 -0.00020 -0.00062 -0.01135 -0.01271 2.35253 A19 1.95833 0.00119 0.03804 0.02410 0.06204 2.02037 A20 1.95981 -0.00001 -0.04404 0.00478 -0.04059 1.91922 A21 1.18521 0.00005 0.03166 -0.01338 0.01889 1.20410 A22 2.24690 -0.00016 0.00121 -0.00061 0.00036 2.24726 A23 2.63119 0.00021 0.00417 0.00757 0.01167 2.64285 A24 2.25796 0.00002 -0.00544 0.00487 -0.00136 2.25660 A25 2.68234 0.00071 0.01131 0.00664 0.01837 2.70071 A26 2.53336 0.00010 -0.04973 0.00778 -0.03976 2.49359 A27 2.73249 0.00165 0.01808 0.03953 0.05691 2.78940 D1 0.21249 0.00051 -0.01094 0.02608 0.01460 0.22709 D2 3.03735 0.00070 -0.00330 0.03357 0.02992 3.06727 D3 -2.57314 -0.00035 -0.01519 -0.00106 -0.01585 -2.58898 D4 0.25172 -0.00016 -0.00755 0.00643 -0.00052 0.25119 D5 -2.09955 -0.00005 0.03759 -0.00548 0.03364 -2.06591 D6 0.40705 -0.00020 0.01617 0.00077 0.01730 0.42435 D7 -0.11692 -0.00045 0.00792 -0.02347 -0.01516 -0.13209 D8 2.52030 0.00040 0.01761 0.01638 0.03446 2.55476 D9 2.66480 -0.00014 0.01353 -0.00135 0.01241 2.67722 D10 -0.98116 0.00071 0.02321 0.03850 0.06203 -0.91912 D11 0.51658 -0.00030 0.05186 -0.01171 0.03929 0.55587 D12 -0.09847 -0.00017 0.00855 -0.00868 0.00040 -0.09808 D13 3.03942 -0.00028 0.00608 -0.00918 -0.00289 3.03653 D14 -2.90153 -0.00055 0.00004 -0.01959 -0.01911 -2.92065 D15 0.23636 -0.00067 -0.00242 -0.02008 -0.02240 0.21396 D16 -0.11891 -0.00059 -0.00208 -0.01394 -0.01613 -0.13504 D17 -2.92436 -0.00080 -0.01022 -0.02833 -0.03878 -2.96314 D18 3.02638 -0.00048 0.00039 -0.01344 -0.01284 3.01354 D19 0.22093 -0.00069 -0.00775 -0.02784 -0.03549 0.18544 D20 0.21585 0.00076 -0.00247 0.01999 0.01750 0.23335 D21 -2.56007 -0.00043 -0.00267 0.00275 0.00001 -2.56006 D22 3.04433 0.00080 0.00511 0.03055 0.03596 3.08030 D23 0.26842 -0.00039 0.00492 0.01331 0.01848 0.28690 D24 -2.23238 -0.00087 -0.01548 -0.02338 -0.03966 -2.27204 D25 0.40710 -0.00010 0.00583 0.01048 0.01569 0.42279 D26 -0.10109 -0.00037 -0.00091 -0.00021 -0.00125 -0.10234 D27 2.25993 -0.00138 -0.03889 -0.03009 -0.06902 2.19091 D28 2.66428 0.00063 0.00019 0.01723 0.01757 2.68185 D29 -1.25788 -0.00038 -0.03779 -0.01265 -0.05020 -1.30808 D30 0.30718 -0.00060 -0.01063 -0.02570 -0.03643 0.27075 D31 -2.14050 -0.00018 0.01757 -0.01902 -0.00242 -2.14292 D32 2.38931 0.00055 0.02652 -0.01350 0.01340 2.40271 D33 -2.24131 0.00004 0.02183 -0.02321 0.00005 -2.24126 D34 2.41521 0.00084 0.00102 0.00211 0.00269 2.41790 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.175416 0.001800 NO RMS Displacement 0.049137 0.001200 NO Predicted change in Energy=-4.876905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:35:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669092 -0.590112 -0.649871 2 6 0 0.342555 -0.617039 0.801897 3 6 0 1.229539 0.053748 1.675589 4 6 0 2.438109 0.625162 1.226252 5 6 0 2.828024 0.335835 -0.186453 6 7 0 1.874011 -0.176389 -0.898066 7 1 0 0.966490 0.137755 2.733662 8 1 0 -0.123551 -0.599393 -1.406898 9 1 0 -0.677533 -0.886360 1.084218 10 1 0 3.211233 1.003419 1.897558 11 1 0 3.885054 0.240815 -0.459499 12 1 0 1.504657 1.248803 -3.049312 13 1 0 1.067320 1.659412 -3.501828 14 1 0 2.784647 -1.025053 -2.497028 15 1 0 3.357305 -1.387221 -2.859232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488282 0.000000 3 C 2.477181 1.414225 0.000000 4 C 2.850641 2.472749 1.410340 0.000000 5 C 2.394393 2.839429 2.470208 1.493814 0.000000 6 N 1.297921 2.330109 2.663083 2.339534 1.295726 7 H 3.473691 2.165807 1.093513 2.162293 3.468662 8 H 1.096111 2.257509 3.429166 3.872354 3.328053 9 H 2.215452 1.092163 2.206910 3.465848 3.923939 10 H 3.935889 3.472128 2.208677 1.091536 2.221625 11 H 3.327025 3.856985 3.412529 2.254580 1.095854 12 H 3.136414 4.434373 4.881448 4.420488 3.283409 13 H 3.654121 4.922354 5.423110 5.030256 3.980408 14 H 2.841959 4.124705 4.581801 4.087311 2.681912 15 H 3.569754 4.804765 5.212330 4.646051 3.223788 6 7 8 9 10 6 N 0.000000 7 H 3.756558 0.000000 8 H 2.104305 4.344631 0.000000 9 H 3.308155 2.544069 2.568055 0.000000 10 H 3.315965 2.547021 4.960769 4.399465 0.000000 11 H 2.100165 4.327229 4.203860 4.946796 2.567356 12 H 2.606809 5.913277 2.960475 5.138769 5.238715 13 H 3.286410 6.419263 3.302894 5.527865 5.846371 14 H 2.026368 5.658439 3.134835 4.983096 4.858915 15 H 2.740884 6.270727 3.853091 5.664061 5.325744 11 12 13 14 15 11 H 0.000000 12 H 3.659162 0.000000 13 H 4.382672 0.751422 0.000000 14 H 2.639099 2.667173 3.341436 0.000000 15 H 2.947498 3.227546 3.865092 0.768306 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9774242 3.6112481 2.3273157 Leave Link 202 at Sun Jun 1 18:35:36 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 229.7878432650 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:35:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6048. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 935 NPtTot= 118868 NUsed= 125474 NTot= 125506 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:35:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:35:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.992535792472 Leave Link 401 at Sun Jun 1 18:35:43 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125473 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309506. IEnd= 161511 IEndB= 161511 NGot= 62914560 MDV= 59320426 LenX= 59320426 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.683777496415 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.683777496415 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 6.33D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.00D-04 MaxDP=1.05D-02 OVMax= 2.31D-02 Cycle 2 Pass 0 IDiag 1: E= -249.684655810178 Delta-E= -0.000878313763 Rises=F Damp=T DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.684655810178 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 6.33D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.108D+01 0.208D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.54D-04 MaxDP=5.56D-03 DE=-8.78D-04 OVMax= 1.72D-02 Cycle 3 Pass 0 IDiag 1: E= -249.685532689376 Delta-E= -0.000876879198 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.685532689376 IErMin= 3 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.741D+00 0.138D+01 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.733D+00 0.136D+01 0.369D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=3.43D-03 DE=-8.77D-04 OVMax= 1.11D-02 Cycle 4 Pass 0 IDiag 1: E= -249.685630674433 Delta-E= -0.000097985057 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685630674433 IErMin= 4 ErrMin= 4.97D-04 ErrMax= 4.97D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 7.02D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.424D+00 0.780D+00 0.282D+00 0.362D+00 Coeff-En: 0.000D+00 0.000D+00 0.919D-01 0.908D+00 Coeff: -0.422D+00 0.776D+00 0.281D+00 0.365D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=2.02D-03 DE=-9.80D-05 OVMax= 2.41D-03 Cycle 5 Pass 0 IDiag 1: E= -249.685648710583 Delta-E= -0.000018036150 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685648710583 IErMin= 5 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.110D+00 0.199D+00 0.867D-01 0.236D+00 0.589D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.721D-01 0.928D+00 Coeff: -0.110D+00 0.198D+00 0.866D-01 0.236D+00 0.590D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.21D-04 DE=-1.80D-05 OVMax= 4.85D-04 Cycle 6 Pass 0 IDiag 1: E= -249.685650140852 Delta-E= -0.000001430268 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685650140852 IErMin= 6 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-02 0.151D-01 0.110D-01 0.802D-01 0.253D+00 0.650D+00 Coeff: -0.940D-02 0.151D-01 0.110D-01 0.802D-01 0.253D+00 0.650D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=1.11D-04 DE=-1.43D-06 OVMax= 3.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.685654048259 Delta-E= -0.000003907407 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.685654048259 IErMin= 1 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=1.11D-04 DE=-3.91D-06 OVMax= 3.36D-04 Cycle 8 Pass 1 IDiag 1: E= -249.685653874405 Delta-E= 0.000000173853 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.685654048259 IErMin= 1 ErrMin= 1.72D-05 ErrMax= 5.73D-05 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D+00 0.308D+00 Coeff: 0.692D+00 0.308D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=8.22D-06 MaxDP=1.91D-04 DE= 1.74D-07 OVMax= 3.48D-04 Cycle 9 Pass 1 IDiag 1: E= -249.685654106620 Delta-E= -0.000000232215 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.685654106620 IErMin= 1 ErrMin= 1.72D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D+00 0.243D+00 0.521D+00 Coeff: 0.237D+00 0.243D+00 0.521D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=5.80D-05 DE=-2.32D-07 OVMax= 6.79D-05 Cycle 10 Pass 1 IDiag 1: E= -249.685654125117 Delta-E= -0.000000018497 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685654125117 IErMin= 4 ErrMin= 5.42D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-02 0.125D+00 0.350D+00 0.519D+00 Coeff: 0.569D-02 0.125D+00 0.350D+00 0.519D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.23D-05 DE=-1.85D-08 OVMax= 3.45D-05 Cycle 11 Pass 1 IDiag 1: E= -249.685654129150 Delta-E= -0.000000004033 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685654129150 IErMin= 5 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 3.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.679D-01 0.186D+00 0.373D+00 0.393D+00 Coeff: -0.205D-01 0.679D-01 0.186D+00 0.373D+00 0.393D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=8.59D-06 DE=-4.03D-09 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: E= -249.685654130184 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685654130184 IErMin= 6 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-02 0.194D-01 0.369D-01 0.104D+00 0.205D+00 0.644D+00 Coeff: -0.829D-02 0.194D-01 0.369D-01 0.104D+00 0.205D+00 0.644D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.65D-06 DE=-1.03D-09 OVMax= 4.44D-06 Cycle 13 Pass 1 IDiag 1: E= -249.685654130230 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.685654130230 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.561D-02-0.341D-01-0.470D-01 0.170D-01 0.291D+00 Coeff-Com: 0.777D+00 Coeff: 0.112D-02-0.561D-02-0.341D-01-0.470D-01 0.170D-01 0.291D+00 Coeff: 0.777D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=8.42D-07 DE=-4.63D-11 OVMax= 3.80D-06 Cycle 14 Pass 1 IDiag 1: E= -249.685654130246 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.685654130246 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 7.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.337D-02-0.186D-01-0.305D-01-0.166D-01 0.212D-01 Coeff-Com: 0.343D+00 0.704D+00 Coeff: 0.138D-02-0.337D-02-0.186D-01-0.305D-01-0.166D-01 0.212D-01 Coeff: 0.343D+00 0.704D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.67D-07 DE=-1.51D-11 OVMax= 1.36D-06 Cycle 15 Pass 1 IDiag 1: E= -249.685654130248 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.685654130248 IErMin= 9 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.934D-03-0.472D-02-0.883D-02-0.697D-02-0.142D-01 Coeff-Com: 0.650D-01 0.249D+00 0.721D+00 Coeff: 0.445D-03-0.934D-03-0.472D-02-0.883D-02-0.697D-02-0.142D-01 Coeff: 0.650D-01 0.249D+00 0.721D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=5.99D-08 DE=-2.56D-12 OVMax= 2.26D-07 SCF Done: E(RB+HF-LYP) = -249.685654130 A.U. after 15 cycles Convg = 0.5239D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481606396990D+02 PE=-1.018341533595D+03 EE= 2.907073965006D+02 Leave Link 502 at Sun Jun 1 18:36:00 2008, MaxMem= 62914560 cpu: 31.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6048. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:36:02 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:36:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:36:08 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.19447234D+00-3.68208436D-01 3.93565203D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002807994 0.001027846 -0.002303083 2 6 -0.000884664 -0.000446863 0.001682254 3 6 -0.000195826 0.000186057 -0.000122403 4 6 0.000230319 0.001475957 -0.001516303 5 6 0.000328420 -0.001789566 0.002393569 6 7 -0.000539178 -0.001572942 -0.001369329 7 1 -0.000054420 -0.000078042 0.000064908 8 1 -0.000353652 -0.000097804 0.000455421 9 1 -0.000126076 0.000159375 -0.000101448 10 1 0.000060336 -0.000127269 0.000122907 11 1 0.000085216 0.000801590 0.000753068 12 1 -0.000444115 -0.000209090 0.000391901 13 1 -0.000055918 0.000162045 -0.000256375 14 1 -0.001496753 0.001437731 0.001443076 15 1 0.000638316 -0.000929024 -0.001638163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807994 RMS 0.001041881 Leave Link 716 at Sun Jun 1 18:36:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001684984 RMS 0.000526081 Search for a local minimum. Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.09D+00 RLast= 3.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00276 0.00290 0.00870 0.01232 Eigenvalues --- 0.01450 0.01723 0.01840 0.01933 0.01985 Eigenvalues --- 0.02134 0.02558 0.03017 0.04596 0.06656 Eigenvalues --- 0.09949 0.10413 0.12017 0.13631 0.14705 Eigenvalues --- 0.15293 0.15672 0.16006 0.18556 0.21397 Eigenvalues --- 0.24523 0.35169 0.35196 0.35230 0.35251 Eigenvalues --- 0.35418 0.36626 0.38388 0.39040 0.39861 Eigenvalues --- 0.44292 0.47439 0.50843 0.643371000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.91130817D-04. Quartic linear search produced a step of 0.27532. Iteration 1 RMS(Cart)= 0.03567651 RMS(Int)= 0.00064736 Iteration 2 RMS(Cart)= 0.00067967 RMS(Int)= 0.00031559 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00031559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81245 0.00141 -0.00105 0.00101 -0.00003 2.81242 R2 2.45271 -0.00127 0.00195 -0.00121 0.00115 2.45387 R3 2.07135 -0.00006 -0.00009 -0.00016 -0.00025 2.07110 R4 5.92696 -0.00066 -0.02005 -0.03347 -0.05437 5.87259 R5 2.67250 -0.00013 0.00228 0.00111 0.00336 2.67586 R6 2.06389 0.00005 -0.00029 -0.00022 -0.00052 2.06337 R7 2.66516 0.00033 0.00151 0.00180 0.00325 2.66840 R8 2.06644 0.00007 -0.00077 -0.00047 -0.00124 2.06520 R9 2.82290 -0.00083 -0.00274 -0.00496 -0.00772 2.81518 R10 2.06270 0.00007 -0.00043 -0.00021 -0.00064 2.06207 R11 2.44857 0.00077 0.00244 0.00378 0.00613 2.45470 R12 2.07086 -0.00017 0.00031 -0.00019 0.00012 2.07098 R13 5.06808 0.00107 -0.04947 -0.01967 -0.06910 4.99898 R14 4.92615 0.00053 -0.02959 -0.00977 -0.03849 4.88766 R15 3.82928 -0.00134 -0.04012 -0.08118 -0.12129 3.70799 R16 1.41998 0.00028 0.00000 0.00009 0.00009 1.42007 R17 1.45189 0.00168 0.00201 0.00526 0.00727 1.45916 A1 1.97794 0.00058 0.00073 0.00367 0.00465 1.98258 A2 2.11168 -0.00095 -0.00114 -0.00718 -0.00811 2.10356 A3 2.14356 0.00034 0.00299 0.00661 0.00884 2.15240 A4 1.23370 -0.00002 0.01259 0.00916 0.02269 1.25639 A5 2.04479 -0.00059 0.00063 -0.00222 -0.00167 2.04311 A6 2.05053 0.00022 0.00259 0.00250 0.00518 2.05571 A7 2.14488 0.00027 -0.00184 -0.00089 -0.00279 2.14209 A8 2.13271 -0.00004 -0.00141 -0.00150 -0.00295 2.12976 A9 2.07525 -0.00006 0.00071 0.00027 0.00099 2.07625 A10 2.07521 0.00010 0.00070 0.00124 0.00196 2.07716 A11 2.03365 0.00019 -0.00023 0.00126 0.00101 2.03467 A12 2.15486 -0.00021 -0.00115 -0.00285 -0.00405 2.15081 A13 2.05314 -0.00003 0.00298 0.00234 0.00528 2.05842 A14 1.98642 0.00030 0.00236 0.00237 0.00501 1.99143 A15 2.09925 -0.00030 0.00015 0.00247 0.00253 2.10178 A16 2.14013 0.00024 -0.00076 -0.00274 -0.00377 2.13637 A17 1.32528 0.00113 -0.00263 0.02415 0.02185 1.34712 A18 2.35253 -0.00054 -0.00350 -0.00584 -0.00991 2.34262 A19 2.02037 -0.00027 0.01708 -0.01368 0.00305 2.02342 A20 1.91922 0.00044 -0.01118 -0.01177 -0.02406 1.89516 A21 1.20410 -0.00041 0.00520 0.01933 0.02503 1.22913 A22 2.24726 0.00014 0.00010 -0.00242 -0.00241 2.24485 A23 2.64285 0.00000 0.00321 0.00239 0.00555 2.64840 A24 2.25660 0.00072 -0.00037 0.00732 0.00686 2.26346 A25 2.70071 0.00064 0.00506 0.00442 0.00940 2.71011 A26 2.49359 -0.00007 -0.01095 -0.02826 -0.03873 2.45486 A27 2.78940 0.00102 0.01567 0.01598 0.03112 2.82052 D1 0.22709 0.00021 0.00402 0.00994 0.01392 0.24102 D2 3.06727 -0.00006 0.00824 0.00768 0.01587 3.08314 D3 -2.58898 0.00021 -0.00436 -0.00125 -0.00528 -2.59427 D4 0.25119 -0.00006 -0.00014 -0.00351 -0.00334 0.24786 D5 -2.06591 0.00026 0.00926 0.02594 0.03550 -2.03041 D6 0.42435 0.00008 0.00476 0.00698 0.01178 0.43613 D7 -0.13209 0.00009 -0.00417 -0.01104 -0.01506 -0.14715 D8 2.55476 0.00083 0.00949 0.02173 0.03135 2.58612 D9 2.67722 -0.00018 0.00342 -0.00256 0.00113 2.67835 D10 -0.91912 0.00055 0.01708 0.03021 0.04755 -0.87158 D11 0.55587 -0.00017 0.01082 0.02772 0.03808 0.59395 D12 -0.09808 -0.00010 0.00011 -0.00377 -0.00350 -0.10158 D13 3.03653 -0.00013 -0.00080 -0.00229 -0.00306 3.03347 D14 -2.92065 0.00020 -0.00526 -0.00199 -0.00704 -2.92769 D15 0.21396 0.00018 -0.00617 -0.00051 -0.00660 0.20736 D16 -0.13504 -0.00015 -0.00444 -0.00272 -0.00729 -0.14233 D17 -2.96314 0.00005 -0.01068 -0.00594 -0.01664 -2.97978 D18 3.01354 -0.00012 -0.00354 -0.00420 -0.00773 3.00581 D19 0.18544 0.00007 -0.00977 -0.00741 -0.01708 0.16836 D20 0.23335 0.00049 0.00482 0.00378 0.00876 0.24211 D21 -2.56006 -0.00027 0.00000 -0.00176 -0.00170 -2.56175 D22 3.08030 0.00027 0.00990 0.00584 0.01591 3.09621 D23 0.28690 -0.00050 0.00509 0.00030 0.00545 0.29235 D24 -2.27204 -0.00027 -0.01092 -0.00178 -0.01329 -2.28534 D25 0.42279 0.00009 0.00432 0.01207 0.01628 0.43907 D26 -0.10234 -0.00046 -0.00034 0.00400 0.00345 -0.09889 D27 2.19091 -0.00089 -0.01900 -0.04665 -0.06533 2.12558 D28 2.68185 0.00020 0.00484 0.01090 0.01560 2.69745 D29 -1.30808 -0.00022 -0.01382 -0.03976 -0.05317 -1.36125 D30 0.27075 -0.00037 -0.01003 -0.00511 -0.01511 0.25564 D31 -2.14292 0.00035 -0.00067 0.01648 0.01559 -2.12733 D32 2.40271 -0.00047 0.00369 -0.02423 -0.02024 2.38247 D33 -2.24126 -0.00001 0.00001 -0.00400 -0.00386 -2.24513 D34 2.41790 0.00032 0.00074 -0.00392 -0.00290 2.41500 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.144288 0.001800 NO RMS Displacement 0.035945 0.001200 NO Predicted change in Energy=-1.896253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:36:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685158 -0.615460 -0.661953 2 6 0 0.346138 -0.619071 0.787182 3 6 0 1.224838 0.072276 1.656083 4 6 0 2.436760 0.636771 1.201662 5 6 0 2.841220 0.311595 -0.194751 6 7 0 1.895404 -0.216508 -0.911592 7 1 0 0.953410 0.177136 2.709491 8 1 0 -0.106735 -0.646625 -1.418988 9 1 0 -0.673035 -0.889406 1.070782 10 1 0 3.195568 1.043364 1.872191 11 1 0 3.900807 0.214990 -0.457391 12 1 0 1.504934 1.274547 -2.988599 13 1 0 1.064732 1.698892 -3.425474 14 1 0 2.760870 -1.027126 -2.474934 15 1 0 3.326884 -1.391992 -2.852721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488267 0.000000 3 C 2.477403 1.416002 0.000000 4 C 2.847676 2.473789 1.412058 0.000000 5 C 2.392972 2.838268 2.468917 1.489730 0.000000 6 N 1.298530 2.334120 2.669458 2.342433 1.298969 7 H 3.473730 2.167486 1.092858 2.164519 3.466486 8 H 1.095979 2.252341 3.427239 3.870954 3.332774 9 H 2.218582 1.091890 2.206656 3.466579 3.923514 10 H 3.933922 3.472778 2.207599 1.091199 2.221103 11 H 3.327445 3.857497 3.412908 2.252507 1.095918 12 H 3.107643 4.380082 4.805932 4.339741 3.243228 13 H 3.624549 4.861667 5.337953 4.941756 3.939299 14 H 2.786567 4.079074 4.542398 4.048576 2.645348 15 H 3.518690 4.767719 5.185748 4.620197 3.194195 6 7 8 9 10 6 N 0.000000 7 H 3.762253 0.000000 8 H 2.109743 4.341294 0.000000 9 H 3.313530 2.543265 2.564878 0.000000 10 H 3.320715 2.545329 4.959146 4.398175 0.000000 11 H 2.100982 4.326398 4.210397 4.947224 2.571092 12 H 2.586440 5.828956 2.958387 5.089678 5.151599 13 H 3.267779 6.321862 3.301480 5.471329 5.747646 14 H 1.962186 5.620981 3.079442 4.937892 4.834603 15 H 2.683072 6.247699 3.794851 5.625462 5.317235 11 12 13 14 15 11 H 0.000000 12 H 3.642785 0.000000 13 H 4.365181 0.751469 0.000000 14 H 2.629219 2.671877 3.348371 0.000000 15 H 2.940984 3.232397 3.872847 0.772153 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9599543 3.6431605 2.3465462 Leave Link 202 at Sun Jun 1 18:36:13 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 230.0128331868 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:36:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6057. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:36:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:36:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.991900509985 Leave Link 401 at Sun Jun 1 18:36:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.684946769106 DIIS: error= 2.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.684946769106 IErMin= 1 ErrMin= 2.06D-03 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 GapD= 0.071 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.64D-04 MaxDP=6.99D-03 OVMax= 1.93D-02 Cycle 2 Pass 0 IDiag 1: E= -249.685416989902 Delta-E= -0.000470220795 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.685416989902 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 9.34D-05 BMatP= 3.03D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.998D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.986D+00 0.199D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=3.73D-03 DE=-4.70D-04 OVMax= 1.25D-02 Cycle 3 Pass 0 IDiag 1: E= -249.685880186343 Delta-E= -0.000463196441 Rises=F Damp=F DIIS: error= 7.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.685880186343 IErMin= 3 ErrMin= 7.94D-04 ErrMax= 7.94D-04 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 9.34D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.94D-03 Coeff-Com: -0.618D+00 0.114D+01 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.613D+00 0.114D+01 0.478D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.57D-03 DE=-4.63D-04 OVMax= 8.06D-03 Cycle 4 Pass 0 IDiag 1: E= -249.685948492004 Delta-E= -0.000068305661 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685948492004 IErMin= 4 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 3.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.349D+00 0.636D+00 0.290D+00 0.423D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.349D+00 0.635D+00 0.290D+00 0.424D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=1.10D-03 DE=-6.83D-05 OVMax= 1.88D-03 Cycle 5 Pass 0 IDiag 1: E= -249.685950949600 Delta-E= -0.000002457595 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685950949600 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 3.98D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.130D+00 0.232D+00 0.127D+00 0.377D+00 0.394D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.130D+00 0.231D+00 0.127D+00 0.377D+00 0.395D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=5.31D-04 DE=-2.46D-06 OVMax= 9.59D-04 Cycle 6 Pass 0 IDiag 1: E= -249.685952961183 Delta-E= -0.000002011583 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685952961183 IErMin= 6 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.472D-01 0.330D-01 0.155D+00 0.209D+00 0.583D+00 Coeff: -0.276D-01 0.472D-01 0.330D-01 0.155D+00 0.209D+00 0.583D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.00D-04 DE=-2.01D-06 OVMax= 2.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.685955315846 Delta-E= -0.000002354663 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.685955315846 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.00D-04 DE=-2.35D-06 OVMax= 3.06D-04 Cycle 8 Pass 1 IDiag 1: E= -249.685955185918 Delta-E= 0.000000129927 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.685955315846 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D+00 0.315D+00 Coeff: 0.685D+00 0.315D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=7.30D-06 MaxDP=1.62D-04 DE= 1.30D-07 OVMax= 3.14D-04 Cycle 9 Pass 1 IDiag 1: E= -249.685955379597 Delta-E= -0.000000193679 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.685955379597 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D+00 0.223D+00 0.609D+00 Coeff: 0.168D+00 0.223D+00 0.609D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=6.18D-05 DE=-1.94D-07 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: E= -249.685955387705 Delta-E= -0.000000008108 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685955387705 IErMin= 4 ErrMin= 6.79D-06 ErrMax= 6.79D-06 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03 0.121D+00 0.483D+00 0.396D+00 Coeff: -0.383D-03 0.121D+00 0.483D+00 0.396D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.73D-05 DE=-8.11D-09 OVMax= 6.07D-05 Cycle 11 Pass 1 IDiag 1: E= -249.685955395561 Delta-E= -0.000000007855 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685955395561 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 7.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.605D-01 0.273D+00 0.285D+00 0.401D+00 Coeff: -0.194D-01 0.605D-01 0.273D+00 0.285D+00 0.401D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=5.31D-06 DE=-7.86D-09 OVMax= 1.20D-05 Cycle 12 Pass 1 IDiag 1: E= -249.685955396312 Delta-E= -0.000000000752 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.685955396312 IErMin= 6 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-02 0.115D-01 0.675D-01 0.883D-01 0.140D+00 0.700D+00 Coeff: -0.712D-02 0.115D-01 0.675D-01 0.883D-01 0.140D+00 0.700D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.40D-06 DE=-7.52D-10 OVMax= 5.99D-06 Cycle 13 Pass 1 IDiag 1: E= -249.685955396335 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.685955396335 IErMin= 7 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 5.38D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.953D-02-0.334D-01-0.201D-01-0.674D-01 0.306D+00 Coeff-Com: 0.823D+00 Coeff: 0.131D-02-0.953D-02-0.334D-01-0.201D-01-0.674D-01 0.306D+00 Coeff: 0.823D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=6.40D-07 DE=-2.30D-11 OVMax= 3.22D-06 Cycle 14 Pass 1 IDiag 1: E= -249.685955396345 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.685955396345 IErMin= 8 ErrMin= 9.68D-08 ErrMax= 9.68D-08 EMaxC= 1.00D-01 BMatC= 8.40D-13 BMatP= 5.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.540D-02-0.227D-01-0.163D-01-0.598D-01 0.584D-01 Coeff-Com: 0.406D+00 0.638D+00 Coeff: 0.144D-02-0.540D-02-0.227D-01-0.163D-01-0.598D-01 0.584D-01 Coeff: 0.406D+00 0.638D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.93D-07 DE=-9.49D-12 OVMax= 1.39D-06 Cycle 15 Pass 1 IDiag 1: E= -249.685955396346 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.685955396346 IErMin= 9 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 2.70D-14 BMatP= 8.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.950D-03-0.409D-02-0.350D-02-0.139D-01-0.982D-02 Coeff-Com: 0.284D-01 0.193D+00 0.810D+00 Coeff: 0.329D-03-0.950D-03-0.409D-02-0.350D-02-0.139D-01-0.982D-02 Coeff: 0.284D-01 0.193D+00 0.810D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=5.59D-08 DE=-1.53D-12 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -249.685955396 A.U. after 15 cycles Convg = 0.5983D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481525359350D+02 PE=-1.018812071827D+03 EE= 2.909607473087D+02 Leave Link 502 at Sun Jun 1 18:36:37 2008, MaxMem= 62914560 cpu: 31.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1176 LenP2D= 6057. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:36:39 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:36:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:36:46 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.24143638D+00-4.32280763D-01 2.97811260D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912217 -0.000932861 -0.001112680 2 6 0.000700416 0.000592060 0.002376807 3 6 0.000059372 0.000047610 -0.001593514 4 6 -0.001429842 0.001290642 -0.000184694 5 6 -0.000041460 -0.002135763 0.000492636 6 7 0.000088289 -0.000633258 -0.000198161 7 1 -0.000070142 -0.000021911 0.000275131 8 1 0.000309757 0.000413481 -0.000175192 9 1 -0.000398430 0.000342607 -0.000503204 10 1 0.000499675 -0.000478428 0.000028774 11 1 -0.000114383 0.000796462 0.000973701 12 1 -0.000862081 0.000230499 -0.000202172 13 1 0.000275684 -0.000152381 0.000018110 14 1 -0.001435580 0.001548131 0.001651023 15 1 0.000506510 -0.000906892 -0.001846565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376807 RMS 0.000935599 Leave Link 716 at Sun Jun 1 18:36:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001701856 RMS 0.000540863 Search for a local minimum. Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 1.59D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00260 0.00281 0.00897 0.01027 Eigenvalues --- 0.01447 0.01505 0.01745 0.01933 0.01985 Eigenvalues --- 0.02199 0.02606 0.03143 0.04335 0.05655 Eigenvalues --- 0.10025 0.11000 0.12550 0.13529 0.15112 Eigenvalues --- 0.15200 0.16003 0.16513 0.18468 0.21376 Eigenvalues --- 0.24712 0.35186 0.35194 0.35229 0.35251 Eigenvalues --- 0.35477 0.36519 0.37876 0.39783 0.40096 Eigenvalues --- 0.44247 0.48070 0.54177 0.657061000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.02892761D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10399881 RMS(Int)= 0.02007857 Iteration 2 RMS(Cart)= 0.02522650 RMS(Int)= 0.00273065 Iteration 3 RMS(Cart)= 0.00035380 RMS(Int)= 0.00270004 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00270004 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00270004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81242 0.00090 -0.00006 0.00059 0.00059 2.81301 R2 2.45387 -0.00126 0.00230 0.00128 0.00634 2.46021 R3 2.07110 -0.00011 -0.00050 -0.00068 -0.00118 2.06992 R4 5.87259 -0.00056 -0.10874 -0.06374 -0.17878 5.69382 R5 2.67586 -0.00124 0.00672 -0.00145 0.00487 2.68073 R6 2.06337 0.00016 -0.00103 0.00024 -0.00079 2.06258 R7 2.66840 -0.00087 0.00649 -0.00155 0.00440 2.67281 R8 2.06520 0.00028 -0.00248 0.00049 -0.00198 2.06322 R9 2.81518 -0.00016 -0.01543 -0.00594 -0.02118 2.79400 R10 2.06207 0.00019 -0.00127 0.00021 -0.00106 2.06101 R11 2.45470 -0.00038 0.01226 0.00586 0.01731 2.47201 R12 2.07098 -0.00041 0.00024 -0.00120 -0.00096 2.07002 R13 4.99898 0.00081 -0.13819 -0.08208 -0.22014 4.77884 R14 4.88766 0.00073 -0.07698 -0.00231 -0.07291 4.81475 R15 3.70799 -0.00119 -0.24257 -0.13702 -0.37916 3.32884 R16 1.42007 -0.00026 0.00018 -0.00202 -0.00184 1.41823 R17 1.45916 0.00170 0.01454 0.01267 0.02721 1.48637 A1 1.98258 0.00036 0.00929 0.00458 0.01640 1.99898 A2 2.10356 -0.00028 -0.01623 -0.00771 -0.02215 2.08141 A3 2.15240 -0.00023 0.01768 0.00504 0.01707 2.16947 A4 1.25639 -0.00068 0.04539 0.00222 0.05522 1.31161 A5 2.04311 -0.00023 -0.00335 0.00035 -0.00358 2.03953 A6 2.05571 -0.00030 0.01035 -0.00406 0.00727 2.06297 A7 2.14209 0.00042 -0.00557 0.00275 -0.00349 2.13860 A8 2.12976 0.00001 -0.00590 -0.00129 -0.00778 2.12198 A9 2.07625 -0.00003 0.00199 0.00065 0.00293 2.07918 A10 2.07716 0.00002 0.00392 0.00066 0.00486 2.08203 A11 2.03467 0.00017 0.00203 0.00234 0.00449 2.03915 A12 2.15081 0.00011 -0.00810 -0.00019 -0.00793 2.14288 A13 2.05842 -0.00035 0.01057 -0.00307 0.00689 2.06531 A14 1.99143 0.00015 0.01002 0.00500 0.01726 2.00869 A15 2.10178 -0.00036 0.00505 0.00154 0.00578 2.10756 A16 2.13637 0.00037 -0.00753 -0.00459 -0.01368 2.12269 A17 1.34712 0.00125 0.04369 0.02414 0.07015 1.41728 A18 2.34262 -0.00048 -0.01982 -0.00949 -0.03400 2.30861 A19 2.02342 -0.00059 0.00610 0.00815 0.00885 2.03227 A20 1.89516 0.00055 -0.04811 -0.00510 -0.06245 1.83271 A21 1.22913 -0.00068 0.05005 0.00585 0.05825 1.28738 A22 2.24485 0.00019 -0.00482 -0.00369 -0.00886 2.23600 A23 2.64840 0.00003 0.01109 0.00721 0.01776 2.66616 A24 2.26346 0.00099 0.01372 0.01305 0.02591 2.28938 A25 2.71011 0.00065 0.01880 0.01602 0.03167 2.74178 A26 2.45486 -0.00044 -0.07746 -0.05440 -0.13008 2.32478 A27 2.82052 0.00086 0.06224 0.04423 0.10081 2.92133 D1 0.24102 -0.00006 0.02785 -0.00244 0.02596 0.26698 D2 3.08314 -0.00034 0.03174 -0.00520 0.02597 3.10910 D3 -2.59427 0.00045 -0.01057 -0.00990 -0.01772 -2.61199 D4 0.24786 0.00017 -0.00668 -0.01267 -0.01772 0.23014 D5 -2.03041 0.00020 0.07100 0.01989 0.09085 -1.93956 D6 0.43613 0.00011 0.02357 -0.01000 0.01481 0.45094 D7 -0.14715 0.00038 -0.03012 -0.00147 -0.03049 -0.17763 D8 2.58612 0.00118 0.06271 0.06920 0.13150 2.71761 D9 2.67835 -0.00015 0.00226 0.00368 0.00787 2.68622 D10 -0.87158 0.00065 0.09510 0.07435 0.16985 -0.70172 D11 0.59395 -0.00005 0.07616 0.03374 0.10665 0.70060 D12 -0.10158 0.00002 -0.00700 0.00200 -0.00429 -0.10587 D13 3.03347 0.00000 -0.00611 0.00692 0.00028 3.03375 D14 -2.92769 0.00046 -0.01408 0.00620 -0.00628 -2.93397 D15 0.20736 0.00044 -0.01320 0.01112 -0.00171 0.20565 D16 -0.14233 -0.00001 -0.01458 0.00254 -0.01340 -0.15573 D17 -2.97978 0.00032 -0.03327 0.00654 -0.02799 -3.00777 D18 3.00581 0.00001 -0.01546 -0.00238 -0.01797 2.98783 D19 0.16836 0.00034 -0.03416 0.00162 -0.03256 0.13580 D20 0.24211 0.00028 0.01752 -0.00549 0.01426 0.25636 D21 -2.56175 -0.00029 -0.00339 -0.01052 -0.01323 -2.57498 D22 3.09621 0.00004 0.03182 -0.00881 0.02551 3.12172 D23 0.29235 -0.00053 0.01090 -0.01385 -0.00198 0.29037 D24 -2.28534 -0.00028 -0.02659 -0.04458 -0.07803 -2.36337 D25 0.43907 0.00007 0.03255 -0.01756 0.01098 0.45005 D26 -0.09889 -0.00042 0.00689 0.00582 0.01027 -0.08863 D27 2.12558 -0.00062 -0.13066 -0.06948 -0.19691 1.92867 D28 2.69745 0.00000 0.03121 0.01235 0.04231 2.73977 D29 -1.36125 -0.00019 -0.10634 -0.06295 -0.16486 -1.52611 D30 0.25564 -0.00045 -0.03023 -0.03799 -0.06731 0.18833 D31 -2.12733 0.00040 0.03119 0.01066 0.04096 -2.08637 D32 2.38247 -0.00060 -0.04049 -0.01421 -0.05257 2.32990 D33 -2.24513 -0.00005 -0.00772 -0.01447 -0.02066 -2.26579 D34 2.41500 0.00036 -0.00580 0.02157 0.02005 2.43505 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.438751 0.001800 NO RMS Displacement 0.107274 0.001200 NO Predicted change in Energy=-6.304308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:36:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742182 -0.692801 -0.695937 2 6 0 0.353731 -0.610712 0.738718 3 6 0 1.208213 0.133170 1.592458 4 6 0 2.437707 0.660413 1.133266 5 6 0 2.887602 0.232988 -0.208723 6 7 0 1.970894 -0.341351 -0.944243 7 1 0 0.907441 0.303554 2.628098 8 1 0 -0.039464 -0.784913 -1.457739 9 1 0 -0.673069 -0.862230 1.010245 10 1 0 3.164583 1.128440 1.798168 11 1 0 3.954273 0.128168 -0.434873 12 1 0 1.480493 1.325398 -2.807848 13 1 0 1.024743 1.780330 -3.193297 14 1 0 2.697345 -1.007191 -2.404369 15 1 0 3.240280 -1.369880 -2.842937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488579 0.000000 3 C 2.477128 1.418581 0.000000 4 C 2.837600 2.472727 1.414389 0.000000 5 C 2.386900 2.833721 2.464663 1.478523 0.000000 6 N 1.301886 2.349495 2.691041 2.353187 1.308131 7 H 3.474082 2.170768 1.091808 2.168775 3.460285 8 H 1.095353 2.238162 3.421005 3.865055 3.341239 9 H 2.223218 1.091470 2.206585 3.465617 3.919663 10 H 3.924985 3.471019 2.204600 1.090639 2.214986 11 H 3.325609 3.858388 3.413347 2.245510 1.095408 12 H 3.013038 4.194788 4.567082 4.109847 3.150994 13 H 3.526050 4.650600 5.064608 4.687199 3.843461 14 H 2.615386 3.940649 4.415038 3.919589 2.528855 15 H 3.362817 4.662269 5.105015 4.536122 3.103651 6 7 8 9 10 6 N 0.000000 7 H 3.782652 0.000000 8 H 2.121784 4.333065 0.000000 9 H 3.328946 2.544506 2.549192 0.000000 10 H 3.332566 2.542422 4.952552 4.394447 0.000000 11 H 2.100880 4.323856 4.222547 4.947883 2.571114 12 H 2.547856 5.560761 2.930269 4.899120 4.908191 13 H 3.233416 6.006935 3.274931 5.247424 5.469790 14 H 1.761545 5.499776 2.904417 4.800030 4.737146 15 H 2.504845 6.178571 3.608002 5.515344 5.271355 11 12 13 14 15 11 H 0.000000 12 H 3.630972 0.000000 13 H 4.349792 0.750495 0.000000 14 H 2.597658 2.661672 3.345187 0.000000 15 H 2.924501 3.219100 3.867193 0.786552 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9152962 3.7418255 2.4050161 Leave Link 202 at Sun Jun 1 18:36:50 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 230.8195550467 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:36:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6085. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:36:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:36:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.988275267653 Leave Link 401 at Sun Jun 1 18:37:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.676541814702 DIIS: error= 6.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.676541814702 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 6.48D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.18D-03 MaxDP=2.15D-02 OVMax= 6.03D-02 Cycle 2 Pass 0 IDiag 1: E= -249.681271910705 Delta-E= -0.004730096003 Rises=F Damp=T DIIS: error= 3.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.681271910705 IErMin= 2 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 9.95D-04 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: -0.880D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.848D+00 0.185D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=1.24D-02 DE=-4.73D-03 OVMax= 6.43D-02 Cycle 3 Pass 0 IDiag 1: E= -249.684587773877 Delta-E= -0.003315863172 Rises=F Damp=F DIIS: error= 4.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.684587773877 IErMin= 2 ErrMin= 3.72D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 9.95D-04 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: -0.684D+00 0.132D+01 0.367D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.869D-01 0.167D+00 0.920D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=2.39D-03 MaxDP=2.99D-02 DE=-3.32D-03 OVMax= 1.50D-01 Cycle 4 Pass 0 IDiag 1: E= -249.673621345141 Delta-E= 0.010966428736 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.684587773877 IErMin= 2 ErrMin= 3.72D-03 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.87D-03 BMatP= 9.95D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.793D+00 0.207D+00 Coeff: 0.000D+00 0.000D+00 0.793D+00 0.207D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=2.25D-02 DE= 1.10D-02 OVMax= 7.50D-02 Cycle 5 Pass 0 IDiag 1: E= -249.685883641617 Delta-E= -0.012262296475 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.685883641617 IErMin= 5 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 9.95D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02 Coeff-Com: -0.683D-01 0.116D+00 0.472D+00 0.757D-01 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.337D+00 0.000D+00 0.663D+00 Coeff: -0.666D-01 0.113D+00 0.469D+00 0.738D-01 0.411D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.61D-04 MaxDP=4.64D-03 DE=-1.23D-02 OVMax= 2.59D-02 Cycle 6 Pass 0 IDiag 1: E= -249.686797663727 Delta-E= -0.000914022110 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.686797663727 IErMin= 6 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.37D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.940D-02-0.202D-01 0.844D-01-0.434D-02 0.160D+00 0.770D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.939D-02-0.202D-01 0.843D-01-0.433D-02 0.160D+00 0.771D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=4.36D-04 DE=-9.14D-04 OVMax= 8.51D-04 Cycle 7 Pass 0 IDiag 1: E= -249.686799418426 Delta-E= -0.000001754700 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.686799418426 IErMin= 7 ErrMin= 7.51D-05 ErrMax= 7.51D-05 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 1.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-02-0.149D-01 0.341D-02-0.115D-01 0.554D-01 0.503D+00 Coeff-Com: 0.457D+00 Coeff: 0.770D-02-0.149D-01 0.341D-02-0.115D-01 0.554D-01 0.503D+00 Coeff: 0.457D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.30D-04 DE=-1.75D-06 OVMax= 4.70D-04 Cycle 8 Pass 0 IDiag 1: E= -249.686800045641 Delta-E= -0.000000627215 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.686800045641 IErMin= 8 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 5.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02-0.103D-01-0.308D-02-0.781D-02 0.284D-01 0.295D+00 Coeff-Com: 0.314D+00 0.378D+00 Coeff: 0.537D-02-0.103D-01-0.308D-02-0.781D-02 0.284D-01 0.295D+00 Coeff: 0.314D+00 0.378D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=7.97D-05 DE=-6.27D-07 OVMax= 1.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.686811487617 Delta-E= -0.000011441976 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.686811487617 IErMin= 1 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=7.97D-05 DE=-1.14D-05 OVMax= 2.43D-04 Cycle 10 Pass 1 IDiag 1: E= -249.686811529808 Delta-E= -0.000000042191 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.686811529808 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D+00 0.577D+00 Coeff: 0.423D+00 0.577D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=8.23D-05 DE=-4.22D-08 OVMax= 1.76D-04 Cycle 11 Pass 1 IDiag 1: E= -249.686811521248 Delta-E= 0.000000008560 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.686811529808 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-01 0.543D+00 0.438D+00 Coeff: 0.187D-01 0.543D+00 0.438D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=5.67D-05 DE= 8.56D-09 OVMax= 1.12D-04 Cycle 12 Pass 1 IDiag 1: E= -249.686811551816 Delta-E= -0.000000030568 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.686811551816 IErMin= 4 ErrMin= 6.00D-06 ErrMax= 6.00D-06 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.349D+00 0.322D+00 0.356D+00 Coeff: -0.272D-01 0.349D+00 0.322D+00 0.356D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=2.20D-05 DE=-3.06D-08 OVMax= 4.41D-05 Cycle 13 Pass 1 IDiag 1: E= -249.686811555167 Delta-E= -0.000000003350 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.686811555167 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 3.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.192D+00 0.187D+00 0.276D+00 0.366D+00 Coeff: -0.199D-01 0.192D+00 0.187D+00 0.276D+00 0.366D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=4.77D-06 DE=-3.35D-09 OVMax= 1.18D-05 Cycle 14 Pass 1 IDiag 1: E= -249.686811555560 Delta-E= -0.000000000394 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.686811555560 IErMin= 6 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-03-0.461D-01-0.248D-01 0.376D-01 0.111D+00 0.921D+00 Coeff: 0.951D-03-0.461D-01-0.248D-01 0.376D-01 0.111D+00 0.921D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.56D-06 DE=-3.94D-10 OVMax= 7.66D-06 Cycle 15 Pass 1 IDiag 1: E= -249.686811555602 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.686811555602 IErMin= 7 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.338D-01-0.202D-01-0.279D-02-0.101D-01 0.301D+00 Coeff-Com: 0.764D+00 Coeff: 0.212D-02-0.338D-01-0.202D-01-0.279D-02-0.101D-01 0.301D+00 Coeff: 0.764D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=7.78D-07 DE=-4.21D-11 OVMax= 2.38D-06 Cycle 16 Pass 1 IDiag 1: E= -249.686811555604 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.686811555604 IErMin= 8 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.181D-01-0.115D-01-0.802D-02-0.311D-01 0.545D-01 Coeff-Com: 0.482D+00 0.531D+00 Coeff: 0.138D-02-0.181D-01-0.115D-01-0.802D-02-0.311D-01 0.545D-01 Coeff: 0.482D+00 0.531D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.01D-07 DE=-2.05D-12 OVMax= 6.84D-07 Cycle 17 Pass 1 IDiag 1: E= -249.686811555610 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.36D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.686811555610 IErMin= 9 ErrMin= 9.36D-09 ErrMax= 9.36D-09 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 7.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.257D-02-0.130D-02-0.144D-02-0.767D-02-0.421D-02 Coeff-Com: 0.769D-01 0.130D+00 0.811D+00 Coeff: 0.232D-03-0.257D-02-0.130D-02-0.144D-02-0.767D-02-0.421D-02 Coeff: 0.769D-01 0.130D+00 0.811D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=4.41D-08 DE=-5.51D-12 OVMax= 1.03D-07 SCF Done: E(RB+HF-LYP) = -249.686811556 A.U. after 17 cycles Convg = 0.3219D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481389161464D+02 PE=-1.020490276092D+03 EE= 2.918449933435D+02 Leave Link 502 at Sun Jun 1 18:37:20 2008, MaxMem= 62914560 cpu: 34.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6085. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:37:21 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:37:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:37:28 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.41422406D+00-6.45646227D-01-1.69050524D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922208 -0.005325427 0.002761015 2 6 0.004236597 0.003315977 0.001067018 3 6 0.000488857 -0.000606648 -0.003720016 4 6 -0.003770799 0.000516108 0.001915825 5 6 0.000835057 -0.002840001 -0.003334570 6 7 0.000182035 0.001442247 0.003274290 7 1 -0.000145474 0.000223559 0.000502087 8 1 0.001864156 0.001106493 -0.001757095 9 1 -0.000632438 0.000371324 -0.001213042 10 1 0.001083579 -0.000978655 -0.000096857 11 1 -0.000254177 0.001144717 0.001521656 12 1 -0.001982987 0.001731481 -0.001613399 13 1 0.001116357 -0.000931963 0.000532725 14 1 -0.001921215 0.002196257 0.003461541 15 1 0.000822661 -0.001365470 -0.003301178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325427 RMS 0.002091771 Leave Link 716 at Sun Jun 1 18:37:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003037797 RMS 0.001019030 Search for a local minimum. Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.36D+00 RLast= 6.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00241 0.00292 0.00835 0.00955 Eigenvalues --- 0.01507 0.01573 0.01737 0.01941 0.01987 Eigenvalues --- 0.02375 0.02699 0.03276 0.04245 0.05450 Eigenvalues --- 0.09722 0.11400 0.12707 0.13201 0.14731 Eigenvalues --- 0.15108 0.16002 0.17474 0.18561 0.21987 Eigenvalues --- 0.25137 0.35185 0.35212 0.35246 0.35251 Eigenvalues --- 0.35500 0.36946 0.37735 0.39781 0.41273 Eigenvalues --- 0.44884 0.48920 0.59142 0.641081000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05356058D-03. Quartic linear search produced a step of 1.08794. Iteration 1 RMS(Cart)= 0.14517716 RMS(Int)= 0.05325410 Iteration 2 RMS(Cart)= 0.04603081 RMS(Int)= 0.02014759 Iteration 3 RMS(Cart)= 0.02291143 RMS(Int)= 0.00909642 Iteration 4 RMS(Cart)= 0.00043461 RMS(Int)= 0.00908196 Iteration 5 RMS(Cart)= 0.00001048 RMS(Int)= 0.00908195 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00908195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81301 -0.00217 0.00064 -0.00586 -0.00552 2.80749 R2 2.46021 -0.00074 0.00690 0.00439 0.01780 2.47801 R3 2.06992 -0.00020 -0.00129 -0.00116 -0.00245 2.06747 R4 5.69382 -0.00026 -0.19450 -0.04454 -0.25685 5.43697 R5 2.68073 -0.00277 0.00530 -0.00037 0.00251 2.68324 R6 2.06258 0.00021 -0.00086 -0.00020 -0.00106 2.06152 R7 2.67281 -0.00266 0.00479 -0.00082 0.00179 2.67460 R8 2.06322 0.00055 -0.00216 0.00014 -0.00201 2.06120 R9 2.79400 0.00058 -0.02304 -0.01072 -0.03229 2.76171 R10 2.06101 0.00024 -0.00115 -0.00018 -0.00133 2.05968 R11 2.47201 -0.00151 0.01884 0.01154 0.02873 2.50074 R12 2.07002 -0.00067 -0.00105 -0.00095 -0.00199 2.06803 R13 4.77884 0.00004 -0.23950 -0.09536 -0.33589 4.44296 R14 4.81475 0.00150 -0.07933 0.04350 -0.01782 4.79693 R15 3.32884 -0.00087 -0.41250 -0.20893 -0.61696 2.71188 R16 1.41823 -0.00152 -0.00200 -0.00256 -0.00457 1.41366 R17 1.48637 0.00304 0.02960 0.02548 0.05508 1.54145 A1 1.99898 -0.00090 0.01784 0.00453 0.03023 2.02921 A2 2.08141 0.00175 -0.02410 -0.00302 -0.02148 2.05993 A3 2.16947 -0.00117 0.01857 0.00117 0.00327 2.17274 A4 1.31161 -0.00192 0.06007 0.01588 0.09909 1.41070 A5 2.03953 0.00099 -0.00390 0.00175 -0.00364 2.03589 A6 2.06297 -0.00151 0.00790 -0.00425 0.00718 2.07015 A7 2.13860 0.00046 -0.00380 0.00290 -0.00377 2.13483 A8 2.12198 0.00029 -0.00846 -0.00116 -0.01136 2.11062 A9 2.07918 -0.00007 0.00319 0.00065 0.00471 2.08388 A10 2.08203 -0.00022 0.00529 0.00051 0.00666 2.08868 A11 2.03915 -0.00007 0.00488 0.00298 0.00863 2.04779 A12 2.14288 0.00082 -0.00863 0.00005 -0.00787 2.13501 A13 2.06531 -0.00079 0.00749 -0.00272 0.00389 2.06920 A14 2.00869 -0.00096 0.01878 0.00410 0.02823 2.03692 A15 2.10756 -0.00024 0.00629 0.00089 0.00483 2.11239 A16 2.12269 0.00122 -0.01488 0.00015 -0.01830 2.10439 A17 1.41728 0.00188 0.07632 0.05714 0.13886 1.55614 A18 2.30861 0.00088 -0.03699 -0.00988 -0.05931 2.24930 A19 2.03227 -0.00198 0.00962 -0.02498 -0.03829 1.99398 A20 1.83271 0.00060 -0.06795 -0.02596 -0.11718 1.71553 A21 1.28738 -0.00100 0.06338 0.02516 0.09206 1.37944 A22 2.23600 0.00035 -0.00964 -0.00351 -0.01310 2.22290 A23 2.66616 0.00019 0.01932 0.00648 0.02339 2.68955 A24 2.28938 0.00157 0.02819 0.02482 0.04322 2.33260 A25 2.74178 0.00103 0.03446 0.02206 0.03465 2.77642 A26 2.32478 -0.00142 -0.14152 -0.08688 -0.22188 2.10290 A27 2.92133 0.00017 0.10968 0.04781 0.13790 3.05923 D1 0.26698 -0.00078 0.02824 -0.00568 0.02350 0.29048 D2 3.10910 -0.00088 0.02825 -0.00376 0.02199 3.13109 D3 -2.61199 0.00067 -0.01928 -0.01626 -0.02891 -2.64091 D4 0.23014 0.00057 -0.01928 -0.01434 -0.03043 0.19971 D5 -1.93956 0.00009 0.09884 0.03595 0.13241 -1.80714 D6 0.45094 0.00018 0.01611 -0.00557 0.01613 0.46707 D7 -0.17763 0.00107 -0.03317 0.00600 -0.02261 -0.20024 D8 2.71761 0.00169 0.14306 0.08987 0.22546 2.94307 D9 2.68622 0.00004 0.00856 0.01651 0.02976 2.71598 D10 -0.70172 0.00066 0.18479 0.10038 0.27782 -0.42390 D11 0.70060 0.00074 0.11603 0.06091 0.16743 0.86803 D12 -0.10587 0.00018 -0.00467 0.00085 -0.00218 -0.10805 D13 3.03375 0.00009 0.00031 0.00454 0.00239 3.03615 D14 -2.93397 0.00065 -0.00684 0.00017 -0.00263 -2.93660 D15 0.20565 0.00056 -0.00186 0.00387 0.00195 0.20760 D16 -0.15573 0.00018 -0.01458 0.00455 -0.01384 -0.16957 D17 -3.00777 0.00049 -0.03045 0.00373 -0.03360 -3.04137 D18 2.98783 0.00028 -0.01955 0.00085 -0.01843 2.96941 D19 0.13580 0.00058 -0.03543 0.00003 -0.03819 0.09761 D20 0.25636 -0.00029 0.01551 -0.00525 0.01759 0.27396 D21 -2.57498 -0.00057 -0.01440 -0.02279 -0.03551 -2.61050 D22 3.12172 -0.00031 0.02776 -0.00405 0.03451 -3.12695 D23 0.29037 -0.00058 -0.00215 -0.02159 -0.01859 0.27178 D24 -2.36337 -0.00049 -0.08489 -0.05269 -0.16150 -2.52487 D25 0.45005 -0.00020 0.01195 -0.01421 -0.02221 0.42784 D26 -0.08863 -0.00036 0.01117 -0.00028 0.00230 -0.08632 D27 1.92867 0.00005 -0.21423 -0.10133 -0.30387 1.62480 D28 2.73977 -0.00038 0.04604 0.01757 0.05961 2.79938 D29 -1.52611 0.00004 -0.17936 -0.08347 -0.24657 -1.77268 D30 0.18833 -0.00053 -0.07323 -0.03419 -0.10119 0.08713 D31 -2.08637 0.00013 0.04456 0.01135 0.05398 -2.03239 D32 2.32990 -0.00081 -0.05719 -0.05066 -0.10230 2.22760 D33 -2.26579 -0.00004 -0.02248 -0.00775 -0.02182 -2.28761 D34 2.43505 0.00057 0.02181 0.02092 0.05779 2.49284 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.781066 0.001800 NO RMS Displacement 0.182809 0.001200 NO Predicted change in Energy=-1.127104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:37:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844591 -0.812044 -0.751319 2 6 0 0.371755 -0.591446 0.639705 3 6 0 1.184969 0.228007 1.466339 4 6 0 2.444776 0.691167 1.017400 5 6 0 2.965530 0.121936 -0.223803 6 7 0 2.102201 -0.526557 -0.988877 7 1 0 0.832715 0.501064 2.461867 8 1 0 0.094565 -0.998053 -1.525799 9 1 0 -0.670860 -0.807118 0.877437 10 1 0 3.126795 1.243561 1.663675 11 1 0 4.042434 0.019071 -0.389043 12 1 0 1.425626 1.402473 -2.493771 13 1 0 0.940182 1.894460 -2.779975 14 1 0 2.581974 -0.990283 -2.259381 15 1 0 3.069701 -1.352855 -2.803467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485660 0.000000 3 C 2.472968 1.419910 0.000000 4 C 2.819327 2.466813 1.415336 0.000000 5 C 2.376757 2.825283 2.457280 1.461435 0.000000 6 N 1.311304 2.377169 2.727410 2.371783 1.323336 7 H 3.471161 2.174014 1.090743 2.172870 3.450429 8 H 1.094056 2.220714 3.412491 3.852897 3.345446 9 H 2.224739 1.090907 2.205084 3.460006 3.911420 10 H 3.907194 3.464969 2.200222 1.089936 2.201505 11 H 3.323882 3.860691 3.413385 2.232108 1.094352 12 H 2.877121 3.860702 4.137603 3.724640 3.027183 13 H 3.383747 4.265799 4.568169 4.258141 3.711858 14 H 2.307492 3.667266 4.161351 3.685565 2.351112 15 H 3.074883 4.440056 4.927736 4.378080 2.973303 6 7 8 9 10 6 N 0.000000 7 H 3.817752 0.000000 8 H 2.131008 4.323621 0.000000 9 H 3.354357 2.546075 2.529402 0.000000 10 H 3.349499 2.539924 4.938826 4.386986 0.000000 11 H 2.102859 4.319988 4.232307 4.949919 2.559574 12 H 2.538428 5.071728 2.910535 4.543411 4.494840 13 H 3.227947 5.424943 3.264147 4.823966 4.995095 14 H 1.435063 5.251115 2.593339 4.522622 4.547226 15 H 2.216205 6.013724 3.257263 5.276238 5.167204 11 12 13 14 15 11 H 0.000000 12 H 3.631991 0.000000 13 H 4.342534 0.748077 0.000000 14 H 2.578740 2.667838 3.359798 0.000000 15 H 2.942420 3.223465 3.883356 0.815700 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8449256 3.9162524 2.5087602 Leave Link 202 at Sun Jun 1 18:37:33 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.5144566945 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:37:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6134. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:37:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:37:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.993996524843 Leave Link 401 at Sun Jun 1 18:37:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.655966300683 DIIS: error= 8.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.655966300683 IErMin= 1 ErrMin= 8.67D-03 ErrMax= 8.67D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.08D-03 MaxDP=4.37D-02 OVMax= 1.32D-01 Cycle 2 Pass 0 IDiag 1: E= -249.681265500313 Delta-E= -0.025299199630 Rises=F Damp=F DIIS: error= 7.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.681265500313 IErMin= 2 ErrMin= 7.03D-03 ErrMax= 7.03D-03 EMaxC= 1.00D-01 BMatC= 2.73D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.03D-02 Coeff-Com: 0.186D+00 0.814D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D+00 0.827D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.27D-03 MaxDP=3.64D-02 DE=-2.53D-02 OVMax= 1.75D-01 Cycle 3 Pass 0 IDiag 1: E= -249.670749751163 Delta-E= 0.010515749150 Rises=F Damp=F DIIS: error= 1.53D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.681265500313 IErMin= 2 ErrMin= 7.03D-03 ErrMax= 1.53D-02 EMaxC= 1.00D-01 BMatC= 8.37D-03 BMatP= 2.73D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.685D+00 0.315D+00 Coeff: 0.000D+00 0.685D+00 0.315D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.36D-03 MaxDP=3.32D-02 DE= 1.05D-02 OVMax= 1.26D-01 Cycle 4 Pass 0 IDiag 1: E= -249.685134654638 Delta-E= -0.014384903475 Rises=F Damp=F DIIS: error= 5.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.685134654638 IErMin= 4 ErrMin= 5.07D-03 ErrMax= 5.07D-03 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 2.73D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.263D-01 0.439D+00 0.248D+00 0.340D+00 Coeff-En: 0.000D+00 0.252D+00 0.102D+00 0.646D+00 Coeff: -0.250D-01 0.429D+00 0.240D+00 0.356D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.11D-04 MaxDP=1.79D-02 DE=-1.44D-02 OVMax= 1.47D-02 Cycle 5 Pass 0 IDiag 1: E= -249.687527690081 Delta-E= -0.002393035443 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.687527690081 IErMin= 5 ErrMin= 9.65D-04 ErrMax= 9.65D-04 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: -0.119D-01 0.125D+00 0.606D-01 0.166D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.118D-01 0.123D+00 0.601D-01 0.165D+00 0.664D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.95D-03 DE=-2.39D-03 OVMax= 9.00D-03 Cycle 6 Pass 0 IDiag 1: E= -249.687579677711 Delta-E= -0.000051987630 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.687579677711 IErMin= 6 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 5.19D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.384D-02 0.263D-01 0.185D-01 0.476D-01 0.382D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.247D+00 0.753D+00 Coeff: -0.382D-02 0.262D-01 0.184D-01 0.474D-01 0.382D+00 0.530D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=6.21D-05 MaxDP=9.22D-04 DE=-5.20D-05 OVMax= 2.11D-03 Cycle 7 Pass 0 IDiag 1: E= -249.687597074615 Delta-E= -0.000017396904 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.687597074615 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.277D-03-0.112D-01 0.122D-02-0.920D-02 0.882D-01 0.271D+00 Coeff-Com: 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.277D-03-0.112D-01 0.122D-02-0.919D-02 0.881D-01 0.271D+00 Coeff: 0.660D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=3.29D-04 DE=-1.74D-05 OVMax= 1.13D-03 Cycle 8 Pass 0 IDiag 1: E= -249.687598609521 Delta-E= -0.000001534906 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.687598609521 IErMin= 8 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.997D-02-0.501D-03-0.101D-01 0.326D-01 0.150D+00 Coeff-Com: 0.444D+00 0.393D+00 Coeff: 0.494D-03-0.997D-02-0.501D-03-0.101D-01 0.326D-01 0.150D+00 Coeff: 0.444D+00 0.393D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.19D-04 DE=-1.53D-06 OVMax= 2.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.687599156520 Delta-E= -0.000000547000 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.687599156520 IErMin= 1 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.57D-06 MaxDP=1.19D-04 DE=-5.47D-07 OVMax= 3.60D-04 Cycle 10 Pass 1 IDiag 1: E= -249.687599171662 Delta-E= -0.000000015141 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.687599171662 IErMin= 1 ErrMin= 1.30D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D+00 0.395D+00 Coeff: 0.605D+00 0.395D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=8.08D-05 DE=-1.51D-08 OVMax= 1.93D-04 Cycle 11 Pass 1 IDiag 1: E= -249.687599234089 Delta-E= -0.000000062427 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.687599234089 IErMin= 3 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.262D+00 0.749D+00 Coeff: -0.104D-01 0.262D+00 0.749D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.96D-05 DE=-6.24D-08 OVMax= 8.27D-05 Cycle 12 Pass 1 IDiag 1: E= -249.687599246375 Delta-E= -0.000000012287 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.687599246375 IErMin= 4 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 7.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.946D-01 0.348D+00 0.582D+00 Coeff: -0.248D-01 0.946D-01 0.348D+00 0.582D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=1.22D-05 DE=-1.23D-08 OVMax= 4.65D-05 Cycle 13 Pass 1 IDiag 1: E= -249.687599246856 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.687599246856 IErMin= 4 ErrMin= 1.92D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.325D-01 0.176D+00 0.486D+00 0.328D+00 Coeff: -0.233D-01 0.325D-01 0.176D+00 0.486D+00 0.328D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=7.95D-06 DE=-4.80D-10 OVMax= 2.38D-05 Cycle 14 Pass 1 IDiag 1: E= -249.687599247374 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.687599247374 IErMin= 6 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02-0.241D-01-0.185D-01 0.166D+00 0.238D+00 0.643D+00 Coeff: -0.399D-02-0.241D-01-0.185D-01 0.166D+00 0.238D+00 0.643D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=2.58D-06 DE=-5.18D-10 OVMax= 2.01D-05 Cycle 15 Pass 1 IDiag 1: E= -249.687599247494 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.687599247494 IErMin= 7 ErrMin= 7.21D-07 ErrMax= 7.21D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 4.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-02-0.277D-01-0.617D-01-0.405D-01-0.111D-01 0.496D+00 Coeff-Com: 0.641D+00 Coeff: 0.378D-02-0.277D-01-0.617D-01-0.405D-01-0.111D-01 0.496D+00 Coeff: 0.641D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.11D-06 DE=-1.20D-10 OVMax= 9.77D-06 Cycle 16 Pass 1 IDiag 1: E= -249.687599247547 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.687599247547 IErMin= 8 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.120D-01-0.275D-01-0.300D-01-0.190D-01 0.191D+00 Coeff-Com: 0.281D+00 0.614D+00 Coeff: 0.191D-02-0.120D-01-0.275D-01-0.300D-01-0.190D-01 0.191D+00 Coeff: 0.281D+00 0.614D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.12D-07 DE=-5.30D-11 OVMax= 1.72D-06 Cycle 17 Pass 1 IDiag 1: E= -249.687599247547 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.687599247547 IErMin= 8 ErrMin= 5.67D-08 ErrMax= 7.65D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 4.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-03-0.176D-02-0.353D-02-0.821D-02 0.694D-03 0.919D-02 Coeff-Com: 0.425D-01 0.365D+00 0.595D+00 Coeff: 0.391D-03-0.176D-02-0.353D-02-0.821D-02 0.694D-03 0.919D-02 Coeff: 0.425D-01 0.365D+00 0.595D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=9.37D-08 DE=-2.27D-13 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -249.687599248 A.U. after 17 cycles Convg = 0.9401D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481553857423D+02 PE=-1.024027562430D+03 EE= 2.936701207460D+02 Leave Link 502 at Sun Jun 1 18:37:59 2008, MaxMem= 62914560 cpu: 34.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6134. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:38:01 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:38:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:38:07 2008, MaxMem= 62914560 cpu: 8.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.72626231D+00-9.79911209D-01-7.02134836D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012971929 -0.009130536 0.011387895 2 6 0.009597228 0.006574317 -0.005683763 3 6 -0.000236423 -0.002214227 -0.004517032 4 6 -0.003919680 -0.002176871 0.001521105 5 6 0.006293143 -0.001166423 -0.005152924 6 7 -0.004833096 0.005190664 0.008063041 7 1 -0.000283116 0.000716554 0.000390040 8 1 0.003404324 0.000373594 -0.002605648 9 1 -0.000368684 -0.000350747 -0.001993659 10 1 0.001675651 -0.001706501 -0.000063640 11 1 -0.000430814 0.002024971 0.001494484 12 1 -0.002649532 0.003262015 -0.002065422 13 1 0.001530417 -0.001104664 0.000291915 14 1 -0.002907106 0.005188779 0.010814025 15 1 0.006099617 -0.005480926 -0.011880416 ------------------------------------------------------------------- Cartesian Forces: Max 0.012971929 RMS 0.005167396 Leave Link 716 at Sun Jun 1 18:38:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014006846 RMS 0.002622878 Search for a local minimum. Step number 23 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 6.99D-01 RLast= 1.04D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00232 0.00311 0.00770 0.01016 Eigenvalues --- 0.01584 0.01623 0.01737 0.01972 0.01989 Eigenvalues --- 0.02469 0.03032 0.03448 0.04441 0.06020 Eigenvalues --- 0.08982 0.10866 0.11413 0.12339 0.14185 Eigenvalues --- 0.14887 0.15999 0.16684 0.18226 0.21897 Eigenvalues --- 0.25245 0.35184 0.35210 0.35251 0.35271 Eigenvalues --- 0.35454 0.37119 0.37641 0.39494 0.43770 Eigenvalues --- 0.45439 0.49560 0.57672 0.629061000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53403909D-03. Quartic linear search produced a step of -0.21658. Iteration 1 RMS(Cart)= 0.03299840 RMS(Int)= 0.00148155 Iteration 2 RMS(Cart)= 0.00050633 RMS(Int)= 0.00134448 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00134448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80749 -0.01040 0.00119 -0.01147 -0.01025 2.79724 R2 2.47801 0.00318 -0.00385 0.01240 0.00763 2.48564 R3 2.06747 -0.00055 0.00053 -0.00225 -0.00172 2.06575 R4 5.43697 0.00112 0.05563 -0.07170 -0.01353 5.42343 R5 2.68324 -0.00374 -0.00054 -0.00558 -0.00569 2.67755 R6 2.06152 -0.00001 0.00023 0.00002 0.00025 2.06176 R7 2.67460 -0.00256 -0.00039 -0.00237 -0.00238 2.67221 R8 2.06120 0.00063 0.00044 0.00116 0.00159 2.06280 R9 2.76171 -0.00144 0.00699 -0.01335 -0.00660 2.75511 R10 2.05968 0.00015 0.00029 0.00020 0.00049 2.06017 R11 2.50074 0.00047 -0.00622 0.01525 0.00906 2.50980 R12 2.06803 -0.00084 0.00043 -0.00246 -0.00202 2.06600 R13 4.44296 -0.00133 0.07274 -0.09994 -0.02690 4.41605 R14 4.79693 0.00171 0.00386 0.04501 0.04633 4.84326 R15 2.71188 0.00353 0.13362 -0.12862 0.00423 2.71610 R16 1.41366 -0.00183 0.00099 -0.00093 0.00006 1.41372 R17 1.54145 0.01401 -0.01193 0.04679 0.03486 1.57631 A1 2.02921 -0.00369 -0.00655 0.00790 0.00006 2.02927 A2 2.05993 0.00474 0.00465 0.00287 0.00686 2.06679 A3 2.17274 -0.00137 -0.00071 -0.00728 -0.00569 2.16705 A4 1.41070 -0.00138 -0.02146 0.02491 0.00015 1.41085 A5 2.03589 0.00333 0.00079 0.00381 0.00469 2.04058 A6 2.07015 -0.00374 -0.00156 -0.01080 -0.01269 2.05747 A7 2.13483 0.00064 0.00082 0.00656 0.00772 2.14255 A8 2.11062 0.00084 0.00246 -0.00087 0.00185 2.11246 A9 2.08388 -0.00021 -0.00102 0.00018 -0.00097 2.08291 A10 2.08868 -0.00063 -0.00144 0.00068 -0.00089 2.08779 A11 2.04779 0.00030 -0.00187 0.00696 0.00488 2.05267 A12 2.13501 0.00154 0.00170 0.00321 0.00482 2.13983 A13 2.06920 -0.00165 -0.00084 -0.00986 -0.01051 2.05870 A14 2.03692 -0.00432 -0.00611 0.00359 -0.00336 2.03355 A15 2.11239 0.00055 -0.00105 -0.00142 -0.00202 2.11037 A16 2.10439 0.00363 0.00396 0.00447 0.00889 2.11328 A17 1.55614 0.00129 -0.03007 0.02890 -0.00163 1.55450 A18 2.24930 0.00420 0.01285 -0.01379 0.00082 2.25011 A19 1.99398 -0.00070 0.00829 0.01478 0.02640 2.02038 A20 1.71553 0.00092 0.02538 -0.01424 0.01461 1.73015 A21 1.37944 0.00052 -0.01994 0.00738 -0.01224 1.36720 A22 2.22290 0.00039 0.00284 -0.00112 0.00171 2.22461 A23 2.68955 0.00084 -0.00507 0.01069 0.00585 2.69540 A24 2.33260 0.00040 -0.00936 0.01662 0.00863 2.34123 A25 2.77642 0.00202 -0.00750 0.02195 0.01847 2.79489 A26 2.10290 -0.00225 0.04805 -0.08013 -0.03297 2.06994 A27 3.05923 -0.00123 -0.02987 0.05632 0.02924 3.08847 D1 0.29048 -0.00219 -0.00509 -0.01864 -0.02381 0.26666 D2 3.13109 -0.00125 -0.00476 -0.01888 -0.02333 3.10776 D3 -2.64091 -0.00045 0.00626 -0.03470 -0.02916 -2.67007 D4 0.19971 0.00049 0.00659 -0.03494 -0.02868 0.17103 D5 -1.80714 -0.00075 -0.02868 0.01101 -0.01727 -1.82442 D6 0.46707 -0.00007 -0.00349 -0.01598 -0.02009 0.44697 D7 -0.20024 0.00197 0.00490 0.02028 0.02451 -0.17573 D8 2.94307 0.00050 -0.04883 0.10324 0.05600 2.99906 D9 2.71598 0.00089 -0.00645 0.03904 0.03194 2.74791 D10 -0.42390 -0.00058 -0.06017 0.12200 0.06343 -0.36048 D11 0.86803 0.00177 -0.03626 0.04839 0.01319 0.88122 D12 -0.10805 0.00020 0.00047 0.00236 0.00266 -0.10539 D13 3.03615 -0.00003 -0.00052 0.00639 0.00628 3.04243 D14 -2.93660 0.00001 0.00057 0.00587 0.00597 -2.93063 D15 0.20760 -0.00023 -0.00042 0.00989 0.00960 0.21720 D16 -0.16957 0.00039 0.00300 0.01384 0.01739 -0.15218 D17 -3.04137 -0.00012 0.00728 0.01398 0.02243 -3.01894 D18 2.96941 0.00063 0.00399 0.00981 0.01376 2.98317 D19 0.09761 0.00012 0.00827 0.00994 0.01879 0.11641 D20 0.27396 -0.00177 -0.00381 -0.01544 -0.02024 0.25371 D21 -2.61050 -0.00168 0.00769 -0.04455 -0.03696 -2.64746 D22 -3.12695 -0.00078 -0.00747 -0.01360 -0.02273 3.13350 D23 0.27178 -0.00069 0.00403 -0.04271 -0.03945 0.23233 D24 -2.52487 -0.00167 0.03498 -0.10661 -0.06818 -2.59305 D25 0.42784 -0.00165 0.00481 -0.07305 -0.06495 0.36290 D26 -0.08632 0.00018 -0.00050 -0.00252 -0.00184 -0.08816 D27 1.62480 0.00091 0.06581 -0.08852 -0.02411 1.60069 D28 2.79938 -0.00038 -0.01291 0.02553 0.01320 2.81258 D29 -1.77268 0.00035 0.05340 -0.06047 -0.00907 -1.78175 D30 0.08713 -0.00054 0.02192 -0.04055 -0.01976 0.06737 D31 -2.03239 -0.00218 -0.01169 -0.00825 -0.01966 -2.05204 D32 2.22760 0.00149 0.02216 -0.00968 0.01172 2.23932 D33 -2.28761 0.00076 0.00473 0.00042 0.00382 -2.28379 D34 2.49284 0.00133 -0.01252 0.06054 0.04605 2.53890 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.107100 0.001800 NO RMS Displacement 0.032942 0.001200 NO Predicted change in Energy=-8.474428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:38:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842989 -0.822228 -0.742742 2 6 0 0.363086 -0.565946 0.633891 3 6 0 1.182480 0.244229 1.458397 4 6 0 2.457571 0.673070 1.022682 5 6 0 2.978415 0.098165 -0.211743 6 7 0 2.107192 -0.546628 -0.979298 7 1 0 0.824004 0.535818 2.447350 8 1 0 0.104077 -1.030446 -1.520959 9 1 0 -0.689365 -0.754770 0.850819 10 1 0 3.154141 1.200978 1.674318 11 1 0 4.054974 0.001564 -0.375920 12 1 0 1.377619 1.394443 -2.485499 13 1 0 0.883508 1.877943 -2.771413 14 1 0 2.609332 -0.966979 -2.258748 15 1 0 3.106930 -1.315832 -2.830147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480238 0.000000 3 C 2.469331 1.416898 0.000000 4 C 2.821261 2.464383 1.414075 0.000000 5 C 2.385189 2.827735 2.456845 1.457944 0.000000 6 N 1.315342 2.375849 2.724501 2.370306 1.328129 7 H 3.467180 2.171397 1.091585 2.171879 3.450189 8 H 1.093146 2.219510 3.415306 3.861478 3.354047 9 H 2.211808 1.091038 2.207024 3.459981 3.912690 10 H 3.908575 3.463307 2.202144 1.090195 2.191872 11 H 3.336171 3.869344 3.416845 2.226815 1.093282 12 H 2.869958 3.821386 4.112832 3.740857 3.068036 13 H 3.377584 4.223686 4.544194 4.280719 3.756082 14 H 2.332208 3.684265 4.161742 3.671590 2.336874 15 H 3.118708 4.482250 4.952667 4.384255 2.978581 6 7 8 9 10 6 N 0.000000 7 H 3.815780 0.000000 8 H 2.130716 4.326542 0.000000 9 H 3.348639 2.550454 2.516124 0.000000 10 H 3.345430 2.543532 4.948933 4.390403 0.000000 11 H 2.111500 4.323823 4.240961 4.958395 2.540387 12 H 2.562942 5.037532 2.903847 4.474656 4.527420 13 H 3.253863 5.388908 3.260348 4.746121 5.037715 14 H 1.437300 5.252919 2.612406 4.538264 4.523920 15 H 2.239820 6.040889 3.288244 5.317533 5.160113 11 12 13 14 15 11 H 0.000000 12 H 3.682209 0.000000 13 H 4.395154 0.748108 0.000000 14 H 2.563785 2.672984 3.366730 0.000000 15 H 2.942371 3.233402 3.891947 0.834146 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8184002 3.9247038 2.5078145 Leave Link 202 at Sun Jun 1 18:38:12 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.4294799757 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:38:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6134. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:38:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:38:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -249.997925006765 Leave Link 401 at Sun Jun 1 18:38:18 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.687780843749 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.687780843749 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 3.50D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.33D-04 MaxDP=8.88D-03 OVMax= 2.65D-02 Cycle 2 Pass 0 IDiag 1: E= -249.688200853891 Delta-E= -0.000420010142 Rises=F Damp=T DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.688200853891 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 3.50D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.121D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D-01 0.101D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=8.78D-03 DE=-4.20D-04 OVMax= 4.08D-02 Cycle 3 Pass 0 IDiag 1: E= -249.687860996898 Delta-E= 0.000339856993 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.688200853891 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 4.22D-03 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.662D+00 0.124D+01 0.423D+00 Coeff-En: 0.000D+00 0.640D+00 0.360D+00 Coeff: -0.883D-01 0.720D+00 0.369D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=1.36D-02 DE= 3.40D-04 OVMax= 3.64D-02 Cycle 4 Pass 0 IDiag 1: E= -249.688452990930 Delta-E= -0.000591994032 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.688452990930 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.134D+00 0.188D+00 0.419D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.361D+00 0.639D+00 Coeff: -0.218D-01 0.305D-01 0.370D+00 0.621D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=6.73D-03 DE=-5.92D-04 OVMax= 1.62D-02 Cycle 5 Pass 0 IDiag 1: E= -249.688840474985 Delta-E= -0.000387484055 Rises=F Damp=F DIIS: error= 6.12D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.688840474985 IErMin= 5 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: 0.110D+00-0.244D+00 0.127D+00 0.451D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.112D+00 0.888D+00 Coeff: 0.109D+00-0.243D+00 0.126D+00 0.448D+00 0.560D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=8.18D-05 MaxDP=1.79D-03 DE=-3.87D-04 OVMax= 3.52D-03 Cycle 6 Pass 0 IDiag 1: E= -249.688865757831 Delta-E= -0.000025282846 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.688865757831 IErMin= 6 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-01-0.174D+00 0.529D-01 0.240D+00 0.342D+00 0.457D+00 Coeff: 0.823D-01-0.174D+00 0.529D-01 0.240D+00 0.342D+00 0.457D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.92D-04 DE=-2.53D-05 OVMax= 4.01D-04 Cycle 7 Pass 0 IDiag 1: E= -249.688866287349 Delta-E= -0.000000529518 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.688866287349 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-01-0.582D-01 0.414D-02 0.400D-01 0.720D-01 0.304D+00 Coeff-Com: 0.609D+00 Coeff: 0.296D-01-0.582D-01 0.414D-02 0.400D-01 0.720D-01 0.304D+00 Coeff: 0.609D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=5.09D-05 DE=-5.30D-07 OVMax= 1.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.688865920682 Delta-E= 0.000000366667 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.688865920682 IErMin= 1 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=5.09D-05 DE= 3.67D-07 OVMax= 1.08D-04 Cycle 9 Pass 1 IDiag 1: E= -249.688865942810 Delta-E= -0.000000022127 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.688865942810 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D+00 0.546D+00 Coeff: 0.454D+00 0.546D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=7.01D-05 DE=-2.21D-08 OVMax= 2.15D-04 Cycle 10 Pass 1 IDiag 1: E= -249.688865936463 Delta-E= 0.000000006346 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.688865942810 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01 0.512D+00 0.431D+00 Coeff: 0.573D-01 0.512D+00 0.431D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=5.88D-05 DE= 6.35D-09 OVMax= 1.62D-04 Cycle 11 Pass 1 IDiag 1: E= -249.688865958536 Delta-E= -0.000000022072 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.688865958536 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.328D+00 0.361D+00 0.335D+00 Coeff: -0.244D-01 0.328D+00 0.361D+00 0.335D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.17D-05 DE=-2.21D-08 OVMax= 4.95D-05 Cycle 12 Pass 1 IDiag 1: E= -249.688865966313 Delta-E= -0.000000007777 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.688865966313 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.198D+00 0.221D+00 0.225D+00 0.375D+00 Coeff: -0.188D-01 0.198D+00 0.221D+00 0.225D+00 0.375D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=3.49D-06 DE=-7.78D-09 OVMax= 6.91D-06 Cycle 13 Pass 1 IDiag 1: E= -249.688865966464 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.688865966464 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.416D-01 0.384D-01 0.660D-01 0.180D+00 0.679D+00 Coeff: -0.493D-02 0.416D-01 0.384D-01 0.660D-01 0.180D+00 0.679D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=8.80D-08 MaxDP=1.11D-06 DE=-1.51D-10 OVMax= 3.58D-06 Cycle 14 Pass 1 IDiag 1: E= -249.688865966469 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.688865966469 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-03-0.411D-02-0.167D-01 0.136D-01 0.174D-01 0.362D+00 Coeff-Com: 0.628D+00 Coeff: -0.232D-03-0.411D-02-0.167D-01 0.136D-01 0.174D-01 0.362D+00 Coeff: 0.628D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=5.43D-07 DE=-5.23D-12 OVMax= 2.01D-06 Cycle 15 Pass 1 IDiag 1: E= -249.688865966486 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.688865966486 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 9.97D-13 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.115D-01-0.206D-01-0.429D-02-0.394D-01 0.591D-01 Coeff-Com: 0.361D+00 0.654D+00 Coeff: 0.115D-02-0.115D-01-0.206D-01-0.429D-02-0.394D-01 0.591D-01 Coeff: 0.361D+00 0.654D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=3.93D-07 DE=-1.72D-11 OVMax= 7.28D-07 Cycle 16 Pass 1 IDiag 1: E= -249.688865966487 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.688865966487 IErMin= 9 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 9.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.261D-02-0.467D-02-0.165D-02-0.161D-01-0.206D-01 Coeff-Com: 0.325D-01 0.184D+00 0.829D+00 Coeff: 0.353D-03-0.261D-02-0.467D-02-0.165D-02-0.161D-01-0.206D-01 Coeff: 0.325D-01 0.184D+00 0.829D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=6.91D-08 DE=-1.14D-12 OVMax= 2.08D-07 SCF Done: E(RB+HF-LYP) = -249.688865966 A.U. after 16 cycles Convg = 0.6037D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481384326942D+02 PE=-1.023890070785D+03 EE= 2.936332921485D+02 Leave Link 502 at Sun Jun 1 18:38:37 2008, MaxMem= 62914560 cpu: 33.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6134. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:38:38 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:38:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:38:45 2008, MaxMem= 62914560 cpu: 8.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 6.77907399D+00-9.92624689D-01-7.64646211D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008386558 -0.008601003 0.007833747 2 6 0.007848993 0.005133210 -0.005340392 3 6 -0.000748457 -0.001588242 -0.002225859 4 6 -0.002734623 -0.002118043 0.001830750 5 6 0.002522634 -0.001295146 -0.006119242 6 7 -0.000709102 0.006466465 0.006769126 7 1 -0.000198042 0.000686741 -0.000036496 8 1 0.002758780 0.000969828 -0.002789849 9 1 0.000000375 -0.000348966 -0.000922350 10 1 0.000782428 -0.001271604 0.000266734 11 1 -0.000335180 0.001022233 0.000740159 12 1 -0.002581654 0.003065712 -0.001881659 13 1 0.001532770 -0.001070055 0.000314196 14 1 -0.001446427 0.001545735 0.008600349 15 1 0.001694064 -0.002596864 -0.007039215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008601003 RMS 0.003834833 Leave Link 716 at Sun Jun 1 18:38:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007768554 RMS 0.001845799 Search for a local minimum. Step number 24 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Trust test= 1.49D+00 RLast= 1.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00229 0.00319 0.00757 0.01263 Eigenvalues --- 0.01387 0.01701 0.01904 0.01933 0.01982 Eigenvalues --- 0.02363 0.02730 0.03476 0.04340 0.06727 Eigenvalues --- 0.09154 0.09280 0.10670 0.12329 0.13336 Eigenvalues --- 0.15141 0.15543 0.16005 0.18324 0.21273 Eigenvalues --- 0.23875 0.34511 0.35209 0.35234 0.35255 Eigenvalues --- 0.35407 0.35513 0.37508 0.38562 0.39559 Eigenvalues --- 0.44482 0.46749 0.56420 0.627561000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.34877332D-03. Quartic linear search produced a step of 1.04424. Iteration 1 RMS(Cart)= 0.09824478 RMS(Int)= 0.00462380 Iteration 2 RMS(Cart)= 0.00535402 RMS(Int)= 0.00164692 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00164678 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00164678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79724 -0.00777 -0.01070 -0.03234 -0.04344 2.75381 R2 2.48564 0.00098 0.00797 0.01237 0.01939 2.50502 R3 2.06575 -0.00006 -0.00179 -0.00202 -0.00381 2.06193 R4 5.42343 0.00051 -0.01413 0.07681 0.06215 5.48559 R5 2.67755 -0.00287 -0.00594 -0.01001 -0.01609 2.66146 R6 2.06176 -0.00012 0.00026 -0.00081 -0.00055 2.06121 R7 2.67221 -0.00200 -0.00249 -0.00352 -0.00597 2.66624 R8 2.06280 0.00022 0.00166 0.00147 0.00313 2.06593 R9 2.75511 -0.00012 -0.00689 -0.01184 -0.01851 2.73660 R10 2.06017 0.00004 0.00051 0.00030 0.00081 2.06098 R11 2.50980 -0.00206 0.00946 0.00938 0.01709 2.52689 R12 2.06600 -0.00053 -0.00211 -0.00210 -0.00422 2.06179 R13 4.41605 -0.00135 -0.02809 -0.10011 -0.12694 4.28911 R14 4.84326 0.00198 0.04837 0.09456 0.14410 4.98736 R15 2.71610 0.00026 0.00441 -0.21423 -0.21014 2.50597 R16 1.41372 -0.00182 0.00006 0.00042 0.00048 1.41420 R17 1.57631 0.00692 0.03640 0.06617 0.10257 1.67888 A1 2.02927 -0.00303 0.00006 -0.01315 -0.01398 2.01529 A2 2.06679 0.00388 0.00717 0.03332 0.04375 2.11055 A3 2.16705 -0.00115 -0.00594 -0.02578 -0.03468 2.13237 A4 1.41085 -0.00171 0.00016 0.05101 0.05847 1.46932 A5 2.04058 0.00284 0.00490 0.01697 0.01999 2.06057 A6 2.05747 -0.00238 -0.01325 -0.01732 -0.02827 2.02920 A7 2.14255 -0.00020 0.00806 0.00867 0.01586 2.15841 A8 2.11246 0.00003 0.00193 0.00424 0.00503 2.11749 A9 2.08291 0.00017 -0.00101 -0.00096 -0.00142 2.08149 A10 2.08779 -0.00020 -0.00093 -0.00330 -0.00366 2.08413 A11 2.05267 -0.00009 0.00509 0.00965 0.01420 2.06687 A12 2.13983 0.00074 0.00503 0.00606 0.01170 2.15153 A13 2.05870 -0.00049 -0.01097 -0.01401 -0.02462 2.03408 A14 2.03355 -0.00303 -0.00351 -0.01842 -0.02316 2.01039 A15 2.11037 0.00104 -0.00211 0.00470 0.00347 2.11384 A16 2.11328 0.00187 0.00928 0.01755 0.02668 2.13995 A17 1.55450 0.00136 -0.00171 0.06176 0.06144 1.61594 A18 2.25011 0.00384 0.00085 0.02626 0.02540 2.27552 A19 2.02038 -0.00389 0.02757 -0.07958 -0.05336 1.96703 A20 1.73015 0.00117 0.01526 -0.05151 -0.03401 1.69614 A21 1.36720 0.00029 -0.01278 0.09116 0.08012 1.44732 A22 2.22461 0.00051 0.00179 0.00395 0.00565 2.23026 A23 2.69540 0.00050 0.00611 -0.00273 0.00254 2.69795 A24 2.34123 0.00181 0.00901 0.03010 0.03607 2.37730 A25 2.79489 0.00205 0.01929 0.03192 0.04835 2.84324 A26 2.06994 -0.00201 -0.03442 -0.12147 -0.15304 1.91689 A27 3.08847 -0.00175 0.03053 -0.02511 0.00575 3.09421 D1 0.26666 -0.00191 -0.02487 -0.07801 -0.10305 0.16361 D2 3.10776 -0.00107 -0.02436 -0.04788 -0.07315 3.03461 D3 -2.67007 -0.00024 -0.03045 -0.04643 -0.07466 -2.74473 D4 0.17103 0.00061 -0.02994 -0.01631 -0.04476 0.12627 D5 -1.82442 -0.00002 -0.01804 0.04641 0.02724 -1.79718 D6 0.44697 0.00006 -0.02098 0.01389 -0.00433 0.44265 D7 -0.17573 0.00179 0.02559 0.08008 0.10580 -0.06993 D8 2.99906 -0.00011 0.05847 0.03873 0.09593 3.09499 D9 2.74791 0.00065 0.03335 0.05428 0.08728 2.83520 D10 -0.36048 -0.00125 0.06623 0.01294 0.07742 -0.28306 D11 0.88122 0.00215 0.01377 0.10930 0.12013 1.00135 D12 -0.10539 0.00026 0.00278 0.01297 0.01776 -0.08763 D13 3.04243 0.00014 0.00656 0.01631 0.02412 3.06655 D14 -2.93063 -0.00026 0.00624 -0.01402 -0.00644 -2.93707 D15 0.21720 -0.00039 0.01002 -0.01068 -0.00009 0.21711 D16 -0.15218 0.00062 0.01816 0.04725 0.06654 -0.08564 D17 -3.01894 0.00005 0.02342 0.04229 0.06483 -2.95411 D18 2.98317 0.00075 0.01437 0.04391 0.06018 3.04335 D19 0.11641 0.00018 0.01963 0.03895 0.05847 0.17488 D20 0.25371 -0.00153 -0.02114 -0.05612 -0.07759 0.17612 D21 -2.64746 -0.00117 -0.03860 -0.07587 -0.11499 -2.76245 D22 3.13350 -0.00079 -0.02373 -0.04838 -0.07063 3.06287 D23 0.23233 -0.00043 -0.04120 -0.06813 -0.10803 0.12430 D24 -2.59305 -0.00057 -0.07120 -0.02181 -0.09385 -2.68690 D25 0.36290 -0.00094 -0.06782 -0.04634 -0.11716 0.24573 D26 -0.08816 0.00009 -0.00192 -0.01158 -0.01359 -0.10175 D27 1.60069 0.00105 -0.02518 -0.05524 -0.08045 1.52024 D28 2.81258 -0.00040 0.01379 0.00630 0.02087 2.83345 D29 -1.78175 0.00057 -0.00947 -0.03737 -0.04599 -1.82774 D30 0.06737 -0.00032 -0.02064 0.02523 0.00336 0.07074 D31 -2.05204 -0.00067 -0.02053 0.01822 -0.00163 -2.05367 D32 2.23932 -0.00062 0.01224 -0.05305 -0.04066 2.19867 D33 -2.28379 0.00064 0.00399 0.05635 0.05950 -2.22429 D34 2.53890 0.00035 0.04809 -0.00420 0.04750 2.58640 Item Value Threshold Converged? Maximum Force 0.007769 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.319823 0.001800 NO RMS Displacement 0.100848 0.001200 NO Predicted change in Energy=-2.339289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:38:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882034 -0.895159 -0.746610 2 6 0 0.369337 -0.522893 0.565694 3 6 0 1.174651 0.291927 1.384892 4 6 0 2.483249 0.653008 1.000355 5 6 0 3.028500 0.078975 -0.212210 6 7 0 2.151446 -0.586368 -0.971237 7 1 0 0.780930 0.641383 2.343038 8 1 0 0.205352 -1.191806 -1.549521 9 1 0 -0.698348 -0.675991 0.727981 10 1 0 3.193196 1.135010 1.673491 11 1 0 4.105800 0.029216 -0.377555 12 1 0 1.285391 1.481247 -2.364179 13 1 0 0.768333 1.967104 -2.602170 14 1 0 2.576379 -0.999172 -2.157647 15 1 0 3.050704 -1.383099 -2.803334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457252 0.000000 3 C 2.457255 1.408385 0.000000 4 C 2.830654 2.457701 1.410914 0.000000 5 C 2.416989 2.835229 2.456184 1.448146 0.000000 6 N 1.325600 2.354166 2.697569 2.352301 1.337171 7 H 3.452117 2.164232 1.093243 2.168139 3.449227 8 H 1.091129 2.224516 3.428087 3.885102 3.372454 9 H 2.172570 1.090747 2.208285 3.458755 3.917056 10 H 3.914071 3.456882 2.206491 1.090625 2.167535 11 H 3.373921 3.893032 3.430288 2.218203 1.091051 12 H 2.902849 3.666045 3.934753 3.666188 3.104153 13 H 3.413002 4.049030 4.343728 4.200711 3.792795 14 H 2.207408 3.537579 4.022607 3.565298 2.269700 15 H 3.028420 4.390903 4.885338 4.351527 2.975243 6 7 8 9 10 6 N 0.000000 7 H 3.790793 0.000000 8 H 2.118549 4.340955 0.000000 9 H 3.319141 2.555807 2.503947 0.000000 10 H 3.323097 2.551664 4.972835 4.395205 0.000000 11 H 2.133285 4.339486 4.251811 4.979896 2.502482 12 H 2.639198 4.808092 2.995891 4.260322 4.479104 13 H 3.330640 5.119842 3.376941 4.497444 4.985340 14 H 1.326101 5.115783 2.455340 4.376658 4.428636 15 H 2.190896 5.977922 3.115232 5.198613 5.138399 11 12 13 14 15 11 H 0.000000 12 H 3.742964 0.000000 13 H 4.454550 0.748362 0.000000 14 H 2.562312 2.803888 3.502204 0.000000 15 H 2.998710 3.393179 4.058762 0.888423 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.7132180 4.0369716 2.5528128 Leave Link 202 at Sun Jun 1 18:38:50 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 233.3342159601 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:38:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6150. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:38:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:38:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.018912677261 Leave Link 401 at Sun Jun 1 18:38:56 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.679904308227 DIIS: error= 5.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679904308227 IErMin= 1 ErrMin= 5.28D-03 ErrMax= 5.28D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.81D-03 MaxDP=3.22D-02 OVMax= 1.09D-01 Cycle 2 Pass 0 IDiag 1: E= -249.684613663496 Delta-E= -0.004709355269 Rises=F Damp=T DIIS: error= 3.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.684613663496 IErMin= 2 ErrMin= 3.61D-03 ErrMax= 3.61D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.61D-02 Coeff-Com: -0.309D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.298D+00 0.130D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.69D-03 MaxDP=2.54D-02 DE=-4.71D-03 OVMax= 1.67D-01 Cycle 3 Pass 0 IDiag 1: E= -249.676415368733 Delta-E= 0.008198294763 Rises=F Damp=F DIIS: error= 1.59D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.684613663496 IErMin= 2 ErrMin= 3.61D-03 ErrMax= 1.59D-02 EMaxC= 1.00D-01 BMatC= 8.62D-03 BMatP= 1.47D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.761D+00 0.239D+00 Coeff: 0.000D+00 0.761D+00 0.239D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.87D-03 MaxDP=3.40D-02 DE= 8.20D-03 OVMax= 1.54D-01 Cycle 4 Pass 0 IDiag 1: E= -249.688691973310 Delta-E= -0.012276604577 Rises=F Damp=F DIIS: error= 6.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.688691973310 IErMin= 2 ErrMin= 3.61D-03 ErrMax= 6.66D-03 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 1.09D-01 WtEn= 8.91D-01 Coeff-Com: -0.261D+00 0.449D+00 0.319D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.237D+00 0.763D+00 Coeff: -0.285D-01 0.491D-01 0.246D+00 0.733D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=2.12D-02 DE=-1.23D-02 OVMax= 6.49D-02 Cycle 5 Pass 0 IDiag 1: E= -249.689938274049 Delta-E= -0.001246300740 Rises=F Damp=F DIIS: error= 4.42D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.689938274049 IErMin= 2 ErrMin= 3.61D-03 ErrMax= 4.42D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 Coeff-Com: 0.126D+00-0.282D+00 0.476D-01 0.598D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.395D+00 0.605D+00 Coeff: 0.121D+00-0.269D+00 0.455D-01 0.589D+00 0.514D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=1.16D-02 DE=-1.25D-03 OVMax= 3.15D-02 Cycle 6 Pass 0 IDiag 1: E= -249.691301444216 Delta-E= -0.001363170167 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691301444216 IErMin= 6 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: 0.118D+00-0.243D+00-0.142D-01 0.298D+00 0.348D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.118D+00-0.242D+00-0.141D-01 0.297D+00 0.346D+00 0.496D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.60D-05 MaxDP=1.09D-03 DE=-1.36D-03 OVMax= 2.04D-03 Cycle 7 Pass 0 IDiag 1: E= -249.691321016486 Delta-E= -0.000019572270 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691321016486 IErMin= 7 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.463D-01-0.904D-01-0.129D-01 0.586D-01 0.105D+00 0.297D+00 Coeff-Com: 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.462D-01-0.903D-01-0.129D-01 0.586D-01 0.105D+00 0.296D+00 Coeff: 0.597D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.77D-04 DE=-1.96D-05 OVMax= 8.91D-04 Cycle 8 Pass 0 IDiag 1: E= -249.691322838594 Delta-E= -0.000001822108 Rises=F Damp=F DIIS: error= 4.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.691322838594 IErMin= 8 ErrMin= 4.82D-05 ErrMax= 4.82D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.227D-01-0.475D-02-0.614D-02 0.166D-01 0.128D+00 Coeff-Com: 0.415D+00 0.462D+00 Coeff: 0.124D-01-0.227D-01-0.475D-02-0.614D-02 0.166D-01 0.128D+00 Coeff: 0.415D+00 0.462D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.34D-04 DE=-1.82D-06 OVMax= 2.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.691308868481 Delta-E= 0.000013970113 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.691308868481 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.34D-04 DE= 1.40D-05 OVMax= 1.80D-04 Cycle 10 Pass 1 IDiag 1: E= -249.691308822680 Delta-E= 0.000000045801 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.691308868481 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D+00 0.372D+00 Coeff: 0.628D+00 0.372D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.19D-06 MaxDP=1.26D-04 DE= 4.58D-08 OVMax= 4.80D-04 Cycle 11 Pass 1 IDiag 1: E= -249.691308866826 Delta-E= -0.000000044145 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -249.691308868481 IErMin= 1 ErrMin= 1.58D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-01 0.422D+00 0.514D+00 Coeff: 0.642D-01 0.422D+00 0.514D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=5.70D-05 DE=-4.41D-08 OVMax= 1.76D-04 Cycle 12 Pass 1 IDiag 1: E= -249.691308927175 Delta-E= -0.000000060349 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.691308927175 IErMin= 4 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.230D+00 0.285D+00 0.498D+00 Coeff: -0.126D-01 0.230D+00 0.285D+00 0.498D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=1.27D-05 DE=-6.03D-08 OVMax= 2.75D-05 Cycle 13 Pass 1 IDiag 1: E= -249.691308928646 Delta-E= -0.000000001471 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691308928646 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.103D+00 0.114D+00 0.341D+00 0.457D+00 Coeff: -0.149D-01 0.103D+00 0.114D+00 0.341D+00 0.457D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=3.65D-06 DE=-1.47D-09 OVMax= 8.71D-06 Cycle 14 Pass 1 IDiag 1: E= -249.691308928941 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691308928941 IErMin= 6 ErrMin= 9.18D-07 ErrMax= 9.18D-07 EMaxC= 1.00D-01 BMatC= 6.64D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.308D-01 0.112D-01 0.148D+00 0.238D+00 0.579D+00 Coeff: -0.684D-02 0.308D-01 0.112D-01 0.148D+00 0.238D+00 0.579D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.77D-06 DE=-2.95D-10 OVMax= 6.44D-06 Cycle 15 Pass 1 IDiag 1: E= -249.691308928977 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691308928977 IErMin= 6 ErrMin= 9.18D-07 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 6.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.164D-01-0.521D-01-0.333D-01-0.898D-01 0.348D+00 Coeff-Com: 0.841D+00 Coeff: 0.232D-02-0.164D-01-0.521D-01-0.333D-01-0.898D-01 0.348D+00 Coeff: 0.841D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=1.17D-06 DE=-3.60D-11 OVMax= 4.73D-06 Cycle 16 Pass 1 IDiag 1: E= -249.691308929038 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.691308929038 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.912D-02-0.260D-01-0.241D-01-0.635D-01 0.120D+00 Coeff-Com: 0.362D+00 0.639D+00 Coeff: 0.155D-02-0.912D-02-0.260D-01-0.241D-01-0.635D-01 0.120D+00 Coeff: 0.362D+00 0.639D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.88D-07 DE=-6.09D-11 OVMax= 1.10D-06 Cycle 17 Pass 1 IDiag 1: E= -249.691308929037 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.691308929038 IErMin= 9 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.139D-02-0.429D-02-0.389D-02-0.149D-01 0.102D-01 Coeff-Com: 0.391D-01 0.421D+00 0.554D+00 Coeff: 0.371D-03-0.139D-02-0.429D-02-0.389D-02-0.149D-01 0.102D-01 Coeff: 0.391D-01 0.421D+00 0.554D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=9.75D-08 DE= 1.36D-12 OVMax= 5.27D-07 SCF Done: E(RB+HF-LYP) = -249.691308929 A.U. after 17 cycles Convg = 0.9178D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481684096219D+02 PE=-1.025836904436D+03 EE= 2.946429699250D+02 Leave Link 502 at Sun Jun 1 18:39:15 2008, MaxMem= 62914560 cpu: 34.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6150. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:39:16 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:39:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:39:23 2008, MaxMem= 62914560 cpu: 8.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.02256109D+00-1.19455532D+00-1.17401469D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003970377 -0.000633690 0.005424383 2 6 0.000433486 0.000465779 -0.006226146 3 6 0.000317329 0.001596135 0.004447884 4 6 0.000167104 -0.001910368 0.000807392 5 6 -0.003804404 0.000599459 -0.001929008 6 7 0.004930945 -0.001439220 -0.004479252 7 1 0.000405716 -0.000029989 -0.000662002 8 1 0.000440157 0.000098691 -0.000590807 9 1 0.000249437 -0.000061547 0.001734574 10 1 -0.001086670 0.000566865 0.000615930 11 1 -0.000136531 -0.001289545 -0.001179128 12 1 -0.002542389 0.002733046 -0.001339544 13 1 0.001741100 -0.001209536 0.000293067 14 1 0.004189197 0.000281004 0.005518445 15 1 -0.001334101 0.000232917 -0.002435789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226146 RMS 0.002412306 Leave Link 716 at Sun Jun 1 18:39:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003279020 RMS 0.001038767 Search for a local minimum. Step number 25 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 Trust test= 1.04D+00 RLast= 5.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00228 0.00313 0.00769 0.01037 Eigenvalues --- 0.01387 0.01689 0.01916 0.01981 0.02184 Eigenvalues --- 0.02489 0.02682 0.03536 0.04502 0.06732 Eigenvalues --- 0.08994 0.09374 0.11788 0.12122 0.13836 Eigenvalues --- 0.15190 0.15322 0.16005 0.18242 0.20954 Eigenvalues --- 0.23522 0.33857 0.35205 0.35234 0.35255 Eigenvalues --- 0.35303 0.35573 0.37393 0.38849 0.39519 Eigenvalues --- 0.44517 0.46545 0.56309 0.625751000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53551905D-03. Quartic linear search produced a step of 0.16440. Iteration 1 RMS(Cart)= 0.06618479 RMS(Int)= 0.01196915 Iteration 2 RMS(Cart)= 0.01194938 RMS(Int)= 0.00180825 Iteration 3 RMS(Cart)= 0.00007042 RMS(Int)= 0.00179883 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00179883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75381 -0.00133 -0.00714 -0.02250 -0.02979 2.72402 R2 2.50502 0.00328 0.00319 0.02152 0.02512 2.53015 R3 2.06193 0.00013 -0.00063 -0.00251 -0.00314 2.05880 R4 5.48559 0.00094 0.01022 0.00101 0.00918 5.49477 R5 2.66146 0.00145 -0.00264 -0.00447 -0.00752 2.65394 R6 2.06121 0.00002 -0.00009 0.00010 0.00001 2.06122 R7 2.66624 -0.00118 -0.00098 -0.00771 -0.00912 2.65712 R8 2.06593 -0.00074 0.00052 -0.00133 -0.00081 2.06512 R9 2.73660 0.00201 -0.00304 -0.01197 -0.01492 2.72168 R10 2.06098 -0.00008 0.00013 -0.00011 0.00002 2.06100 R11 2.52689 -0.00155 0.00281 0.01163 0.01094 2.53782 R12 2.06179 0.00010 -0.00069 -0.00337 -0.00406 2.05772 R13 4.28911 -0.00163 -0.02087 -0.21824 -0.23652 4.05259 R14 4.98736 0.00111 0.02369 0.07399 0.09999 5.08735 R15 2.50597 -0.00085 -0.03455 -0.24606 -0.28099 2.22498 R16 1.41420 -0.00208 0.00008 -0.00227 -0.00219 1.41201 R17 1.67888 0.00096 0.01686 0.04522 0.06208 1.74096 A1 2.01529 0.00074 -0.00230 0.01592 0.01334 2.02863 A2 2.11055 0.00043 0.00719 0.00687 0.01608 2.12663 A3 2.13237 -0.00114 -0.00570 -0.02434 -0.03211 2.10026 A4 1.46932 -0.00051 0.00961 0.03601 0.04938 1.51870 A5 2.06057 0.00151 0.00329 0.01827 0.01983 2.08040 A6 2.02920 0.00040 -0.00465 -0.00174 -0.00509 2.02410 A7 2.15841 -0.00161 0.00261 -0.00641 -0.00440 2.15401 A8 2.11749 -0.00176 0.00083 -0.01439 -0.01438 2.10311 A9 2.08149 0.00111 -0.00023 0.00851 0.00867 2.09016 A10 2.08413 0.00065 -0.00060 0.00599 0.00578 2.08991 A11 2.06687 0.00066 0.00234 0.00890 0.01074 2.07761 A12 2.15153 -0.00140 0.00192 -0.00465 -0.00217 2.14935 A13 2.03408 0.00092 -0.00405 0.00142 -0.00266 2.03142 A14 2.01039 0.00159 -0.00381 0.02176 0.01798 2.02837 A15 2.11384 0.00001 0.00057 0.00331 0.00426 2.11810 A16 2.13995 -0.00163 0.00439 -0.02071 -0.01708 2.12287 A17 1.61594 -0.00172 0.01010 0.00562 0.01728 1.63322 A18 2.27552 -0.00258 0.00418 -0.03858 -0.03561 2.23991 A19 1.96703 0.00228 -0.00877 0.05193 0.04165 2.00868 A20 1.69614 0.00063 -0.00559 -0.02408 -0.02979 1.66635 A21 1.44732 0.00103 0.01317 0.02826 0.04290 1.49022 A22 2.23026 0.00012 0.00093 0.00510 0.00581 2.23606 A23 2.69795 0.00081 0.00042 0.01216 0.01160 2.70955 A24 2.37730 0.00129 0.00593 0.01540 0.01366 2.39096 A25 2.84324 0.00147 0.00795 0.04610 0.04849 2.89174 A26 1.91689 0.00001 -0.02516 -0.08613 -0.10826 1.80863 A27 3.09421 -0.00066 0.00094 0.02935 0.02817 3.12239 D1 0.16361 -0.00060 -0.01694 -0.06016 -0.07822 0.08539 D2 3.03461 0.00028 -0.01203 -0.02313 -0.03630 2.99831 D3 -2.74473 -0.00061 -0.01227 -0.04973 -0.06152 -2.80625 D4 0.12627 0.00027 -0.00736 -0.01269 -0.01960 0.10667 D5 -1.79718 -0.00015 0.00448 0.00008 0.00545 -1.79173 D6 0.44265 -0.00093 -0.00071 -0.01786 -0.01661 0.42604 D7 -0.06993 0.00011 0.01739 0.04105 0.05862 -0.01132 D8 3.09499 -0.00063 0.01577 0.09164 0.10530 -3.08289 D9 2.83520 0.00035 0.01435 0.03515 0.04915 2.88435 D10 -0.28306 -0.00039 0.01273 0.08575 0.09583 -0.18723 D11 1.00135 -0.00030 0.01975 0.03317 0.05078 1.05213 D12 -0.08763 0.00063 0.00292 0.03478 0.03848 -0.04915 D13 3.06655 0.00041 0.00396 0.02425 0.02829 3.09484 D14 -2.93707 -0.00070 -0.00106 -0.00640 -0.00703 -2.94410 D15 0.21711 -0.00092 -0.00001 -0.01693 -0.01722 0.19989 D16 -0.08564 0.00009 0.01094 0.01620 0.02715 -0.05850 D17 -2.95411 -0.00084 0.01066 -0.00884 0.00024 -2.95388 D18 3.04335 0.00032 0.00989 0.02677 0.03735 3.08070 D19 0.17488 -0.00061 0.00961 0.00172 0.01044 0.18532 D20 0.17612 -0.00052 -0.01276 -0.03768 -0.04988 0.12624 D21 -2.76245 -0.00017 -0.01890 -0.05829 -0.07761 -2.84006 D22 3.06287 -0.00002 -0.01161 -0.01537 -0.02486 3.03801 D23 0.12430 0.00034 -0.01776 -0.03598 -0.05260 0.07170 D24 -2.68690 -0.00061 -0.01543 -0.12170 -0.14041 -2.82730 D25 0.24573 -0.00064 -0.01926 -0.09353 -0.11729 0.12844 D26 -0.10175 0.00064 -0.00223 0.00990 0.00708 -0.09467 D27 1.52024 -0.00008 -0.01323 -0.06025 -0.07232 1.44793 D28 2.83345 0.00051 0.00343 0.03406 0.03767 2.87112 D29 -1.82774 -0.00022 -0.00756 -0.03609 -0.04173 -1.86947 D30 0.07074 -0.00060 0.00055 -0.04440 -0.04389 0.02685 D31 -2.05367 0.00046 -0.00027 -0.01753 -0.01734 -2.07101 D32 2.19867 0.00011 -0.00668 -0.00716 -0.01441 2.18425 D33 -2.22429 0.00005 0.00978 0.04150 0.05349 -2.17080 D34 2.58640 0.00066 0.00781 0.07347 0.08330 2.66970 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.217969 0.001800 NO RMS Displacement 0.070629 0.001200 NO Predicted change in Energy=-1.034684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:39:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902669 -0.941633 -0.748220 2 6 0 0.372230 -0.478988 0.509748 3 6 0 1.174057 0.323316 1.337841 4 6 0 2.498762 0.623641 0.974461 5 6 0 3.045396 0.037596 -0.222228 6 7 0 2.185449 -0.647009 -0.993812 7 1 0 0.766176 0.715386 2.272804 8 1 0 0.255013 -1.291766 -1.551271 9 1 0 -0.703357 -0.597276 0.647090 10 1 0 3.211332 1.093901 1.653128 11 1 0 4.119413 0.008251 -0.399232 12 1 0 1.215833 1.512370 -2.276149 13 1 0 0.686022 1.995308 -2.486825 14 1 0 2.580412 -0.979843 -2.051885 15 1 0 3.047545 -1.349872 -2.754460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441488 0.000000 3 C 2.454669 1.404406 0.000000 4 C 2.822273 2.440059 1.406088 0.000000 5 C 2.413884 2.819302 2.453031 1.440250 0.000000 6 N 1.338896 2.361500 2.720487 2.363644 1.342958 7 H 3.448323 2.165662 1.092813 2.167018 3.446654 8 H 1.089469 2.218590 3.435127 3.883622 3.364491 9 H 2.155178 1.090753 2.202115 3.442583 3.900247 10 H 3.903818 3.441191 2.200840 1.090637 2.158766 11 H 3.372168 3.886518 3.433921 2.211842 1.088900 12 H 2.907708 3.526810 3.804802 3.605858 3.121034 13 H 3.419840 3.898725 4.202595 4.141015 3.811520 14 H 2.125047 3.418901 3.894394 3.425872 2.144537 15 H 2.965156 4.309385 4.801713 4.254500 2.887434 6 7 8 9 10 6 N 0.000000 7 H 3.813297 0.000000 8 H 2.110226 4.348965 0.000000 9 H 3.322684 2.554517 2.496713 0.000000 10 H 3.330089 2.550698 4.969849 4.381436 0.000000 11 H 2.126760 4.345574 4.236842 4.971978 2.493076 12 H 2.692111 4.640081 3.051524 4.084020 4.426776 13 H 3.385145 4.929371 3.444690 4.298057 4.932437 14 H 1.177410 4.986802 2.399040 4.267782 4.292505 15 H 2.082573 5.894346 3.041263 5.119200 5.042389 11 12 13 14 15 11 H 0.000000 12 H 3.770407 0.000000 13 H 4.482702 0.747204 0.000000 14 H 2.464978 2.850174 3.553788 0.000000 15 H 2.922413 3.431673 4.103492 0.921274 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.7099465 4.0924664 2.5868438 Leave Link 202 at Sun Jun 1 18:39:28 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 234.3330213282 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:39:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6164. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:39:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:39:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.041656539446 Leave Link 401 at Sun Jun 1 18:39:35 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.681211360910 DIIS: error= 5.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.681211360910 IErMin= 1 ErrMin= 5.55D-03 ErrMax= 5.55D-03 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.43D-03 MaxDP=2.57D-02 OVMax= 6.52D-02 Cycle 2 Pass 0 IDiag 1: E= -249.685528947208 Delta-E= -0.004317586298 Rises=F Damp=T DIIS: error= 3.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.685528947208 IErMin= 2 ErrMin= 3.76D-03 ErrMax= 3.76D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 4.01D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: -0.430D+00 0.143D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.414D+00 0.141D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=1.89D-02 DE=-4.32D-03 OVMax= 1.15D-01 Cycle 3 Pass 0 IDiag 1: E= -249.684551694202 Delta-E= 0.000977253006 Rises=F Damp=F DIIS: error= 9.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.685528947208 IErMin= 2 ErrMin= 3.76D-03 ErrMax= 9.95D-03 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.11D-02 WtEn= 9.09D-01 Coeff-Com: -0.480D+00 0.111D+01 0.371D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.438D-01 0.626D+00 0.418D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.93D-03 MaxDP=2.91D-02 DE= 9.77D-04 OVMax= 1.59D-01 Cycle 4 Pass 0 IDiag 1: E= -249.683872719118 Delta-E= 0.000678975084 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -249.685528947208 IErMin= 2 ErrMin= 3.76D-03 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 3.59D-03 BMatP= 1.30D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.517D+00 0.483D+00 Coeff: 0.000D+00 0.000D+00 0.517D+00 0.483D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.82D-02 DE= 6.79D-04 OVMax= 9.20D-02 Cycle 5 Pass 0 IDiag 1: E= -249.689998391486 Delta-E= -0.006125672368 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.689998391486 IErMin= 2 ErrMin= 3.76D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 9.51D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 EnCoef did 9 forward-backward iterations Coeff-Com: -0.162D-01 0.160D-01 0.341D+00 0.344D+00 0.316D+00 Coeff-En: 0.000D+00 0.000D+00 0.625D-01 0.133D+00 0.805D+00 Coeff: -0.156D-01 0.153D-01 0.330D+00 0.336D+00 0.335D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=1.00D-02 DE=-6.13D-03 OVMax= 1.24D-02 Cycle 6 Pass 0 IDiag 1: E= -249.690912239441 Delta-E= -0.000913847955 Rises=F Damp=F DIIS: error= 4.90D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.690912239441 IErMin= 6 ErrMin= 4.90D-04 ErrMax= 4.90D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 9.51D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03 Coeff-Com: 0.651D-01-0.126D+00 0.289D-01 0.554D-01 0.180D+00 0.797D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.647D-01-0.126D+00 0.288D-01 0.551D-01 0.179D+00 0.798D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=8.44D-04 DE=-9.14D-04 OVMax= 2.06D-03 Cycle 7 Pass 0 IDiag 1: E= -249.690924689910 Delta-E= -0.000012450469 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.690924689910 IErMin= 7 ErrMin= 8.54D-05 ErrMax= 8.54D-05 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-01-0.456D-01-0.281D-04 0.619D-02 0.698D-01 0.467D+00 Coeff-Com: 0.478D+00 Coeff: 0.239D-01-0.456D-01-0.281D-04 0.619D-02 0.698D-01 0.467D+00 Coeff: 0.478D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.27D-04 DE=-1.25D-05 OVMax= 6.19D-04 Cycle 8 Pass 0 IDiag 1: E= -249.690925621290 Delta-E= -0.000000931380 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.690925621290 IErMin= 8 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 8.73D-08 BMatP= 8.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-02-0.124D-01-0.193D-02-0.215D-02 0.247D-01 0.216D+00 Coeff-Com: 0.299D+00 0.470D+00 Coeff: 0.658D-02-0.124D-01-0.193D-02-0.215D-02 0.247D-01 0.216D+00 Coeff: 0.299D+00 0.470D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=9.47D-05 DE=-9.31D-07 OVMax= 2.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -249.690883827802 Delta-E= 0.000041793487 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.690883827802 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=9.47D-05 DE= 4.18D-05 OVMax= 1.93D-04 Cycle 10 Pass 1 IDiag 1: E= -249.690883806659 Delta-E= 0.000000021143 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.690883827802 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D+00 0.420D+00 Coeff: 0.580D+00 0.420D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=9.69D-05 DE= 2.11D-08 OVMax= 4.19D-04 Cycle 11 Pass 1 IDiag 1: E= -249.690883836312 Delta-E= -0.000000029653 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.690883836312 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D+00 0.407D+00 0.448D+00 Coeff: 0.144D+00 0.407D+00 0.448D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=6.43D-05 DE=-2.97D-08 OVMax= 3.32D-04 Cycle 12 Pass 1 IDiag 1: E= -249.690883878480 Delta-E= -0.000000042168 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.690883878480 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.265D+00 0.398D+00 0.352D+00 Coeff: -0.152D-01 0.265D+00 0.398D+00 0.352D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=3.31D-05 DE=-4.22D-08 OVMax= 1.45D-04 Cycle 13 Pass 1 IDiag 1: E= -249.690883899410 Delta-E= -0.000000020931 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.690883899410 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.141D+00 0.207D+00 0.215D+00 0.451D+00 Coeff: -0.140D-01 0.141D+00 0.207D+00 0.215D+00 0.451D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=4.70D-06 DE=-2.09D-08 OVMax= 1.08D-05 Cycle 14 Pass 1 IDiag 1: E= -249.690883899747 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 4.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.690883899747 IErMin= 6 ErrMin= 4.83D-07 ErrMax= 4.83D-07 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-02 0.385D-01 0.475D-01 0.724D-01 0.247D+00 0.600D+00 Coeff: -0.549D-02 0.385D-01 0.475D-01 0.724D-01 0.247D+00 0.600D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=9.99D-07 DE=-3.37D-10 OVMax= 2.84D-06 Cycle 15 Pass 1 IDiag 1: E= -249.690883899776 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.690883899776 IErMin= 7 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 9.37D-12 BMatP= 2.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.487D-02-0.360D-02 0.198D-01 0.795D-01 0.289D+00 Coeff-Com: 0.611D+00 Coeff: -0.124D-02 0.487D-02-0.360D-02 0.198D-01 0.795D-01 0.289D+00 Coeff: 0.611D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=6.74D-07 DE=-2.94D-11 OVMax= 1.98D-06 Cycle 16 Pass 1 IDiag 1: E= -249.690883899782 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.690883899782 IErMin= 8 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 9.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.666D-02-0.182D-01-0.314D-02-0.253D-01-0.353D-01 Coeff-Com: 0.336D+00 0.752D+00 Coeff: 0.782D-03-0.666D-02-0.182D-01-0.314D-02-0.253D-01-0.353D-01 Coeff: 0.336D+00 0.752D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=4.98D-07 DE=-5.63D-12 OVMax= 1.92D-06 Cycle 17 Pass 1 IDiag 1: E= -249.690883899788 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.690883899788 IErMin= 9 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 5.99D-14 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.217D-02-0.548D-02-0.191D-02-0.140D-01-0.491D-01 Coeff-Com: 0.358D-01 0.298D+00 0.738D+00 Coeff: 0.373D-03-0.217D-02-0.548D-02-0.191D-02-0.140D-01-0.491D-01 Coeff: 0.358D-01 0.298D+00 0.738D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=8.91D-08 DE=-6.71D-12 OVMax= 5.67D-07 Cycle 18 Pass 1 IDiag 1: E= -249.690883899790 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.690883899790 IErMin=10 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 5.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.666D-03-0.160D-02-0.840D-03-0.605D-02-0.261D-01 Coeff-Com: -0.161D-01 0.942D-01 0.410D+00 0.547D+00 Coeff: 0.147D-03-0.666D-03-0.160D-02-0.840D-03-0.605D-02-0.261D-01 Coeff: -0.161D-01 0.942D-01 0.410D+00 0.547D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=3.54D-08 DE=-1.93D-12 OVMax= 1.81D-07 SCF Done: E(RB+HF-LYP) = -249.690883900 A.U. after 18 cycles Convg = 0.3248D-08 -V/T = 2.0057 S**2 = 0.0000 KE= 2.482664405992D+02 PE=-1.027981099093D+03 EE= 2.956907532658D+02 Leave Link 502 at Sun Jun 1 18:39:55 2008, MaxMem= 62914560 cpu: 37.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6164. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:39:56 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:39:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:40:03 2008, MaxMem= 62914560 cpu: 8.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.19361938D+00-1.32209103D+00-1.51410775D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004268663 0.002208052 -0.001896613 2 6 -0.003776267 -0.004051212 -0.004116179 3 6 -0.000628272 0.002685340 0.004947047 4 6 0.005349068 -0.002078550 -0.000087474 5 6 0.000237175 0.003691594 0.004117464 6 7 -0.002012460 0.004587284 0.009226706 7 1 0.000248189 -0.000205426 -0.000833922 8 1 -0.000991860 -0.000901614 0.000449341 9 1 0.000464718 -0.000430300 0.001953777 10 1 -0.001362554 0.001224361 0.000022638 11 1 0.000665622 -0.000507718 -0.001091818 12 1 -0.001856678 0.001953283 -0.000774780 13 1 0.001243862 -0.000654732 -0.000024931 14 1 0.002998352 -0.002704785 -0.001715439 15 1 0.003689769 -0.004815577 -0.010175816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010175816 RMS 0.003203806 Leave Link 716 at Sun Jun 1 18:40:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011565131 RMS 0.002234079 Search for a local minimum. Step number 26 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 26 25 Trust test=-4.11D-01 RLast= 5.38D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.52450. Iteration 1 RMS(Cart)= 0.03720517 RMS(Int)= 0.00131202 Iteration 2 RMS(Cart)= 0.00073850 RMS(Int)= 0.00039530 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00039529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72402 0.00032 0.01562 0.00000 0.01564 2.73966 R2 2.53015 0.00467 -0.01318 0.00000 -0.01332 2.51683 R3 2.05880 0.00055 0.00165 0.00000 0.00165 2.06044 R4 5.49477 0.00068 -0.00482 0.00000 -0.00434 5.49043 R5 2.65394 0.00501 0.00394 0.00000 0.00404 2.65799 R6 2.06122 -0.00017 -0.00001 0.00000 -0.00001 2.06122 R7 2.65712 0.00363 0.00478 0.00000 0.00489 2.66201 R8 2.06512 -0.00088 0.00043 0.00000 0.00043 2.06554 R9 2.72168 0.00039 0.00783 0.00000 0.00779 2.72947 R10 2.06100 -0.00035 -0.00001 0.00000 -0.00001 2.06099 R11 2.53782 0.00011 -0.00574 0.00000 -0.00495 2.53288 R12 2.05772 0.00085 0.00213 0.00000 0.00213 2.05985 R13 4.05259 0.00528 0.12406 0.00000 0.12348 4.17606 R14 5.08735 0.00109 -0.05244 0.00000 -0.05297 5.03438 R15 2.22498 0.01026 0.14738 0.00000 0.14749 2.37248 R16 1.41201 -0.00130 0.00115 0.00000 0.00115 1.41316 R17 1.74096 0.01157 -0.03256 0.00000 -0.03256 1.70840 A1 2.02863 -0.00074 -0.00700 0.00000 -0.00697 2.02167 A2 2.12663 0.00010 -0.00844 0.00000 -0.00883 2.11780 A3 2.10026 0.00096 0.01684 0.00000 0.01726 2.11752 A4 1.51870 0.00063 -0.02590 0.00000 -0.02658 1.49213 A5 2.08040 -0.00064 -0.01040 0.00000 -0.01004 2.07036 A6 2.02410 0.00124 0.00267 0.00000 0.00243 2.02654 A7 2.15401 -0.00047 0.00231 0.00000 0.00242 2.15643 A8 2.10311 -0.00001 0.00754 0.00000 0.00771 2.11081 A9 2.09016 -0.00003 -0.00455 0.00000 -0.00462 2.08554 A10 2.08991 0.00004 -0.00303 0.00000 -0.00311 2.08680 A11 2.07761 0.00011 -0.00563 0.00000 -0.00555 2.07206 A12 2.14935 -0.00109 0.00114 0.00000 0.00103 2.15038 A13 2.03142 0.00114 0.00139 0.00000 0.00143 2.03286 A14 2.02837 -0.00032 -0.00943 0.00000 -0.00947 2.01891 A15 2.11810 -0.00006 -0.00223 0.00000 -0.00230 2.11579 A16 2.12287 0.00038 0.00896 0.00000 0.00913 2.13201 A17 1.63322 -0.00251 -0.00907 0.00000 -0.00942 1.62380 A18 2.23991 0.00159 0.01868 0.00000 0.01891 2.25881 A19 2.00868 0.00118 -0.02185 0.00000 -0.02151 1.98717 A20 1.66635 0.00079 0.01563 0.00000 0.01578 1.68213 A21 1.49022 0.00210 -0.02250 0.00000 -0.02284 1.46738 A22 2.23606 0.00026 -0.00305 0.00000 -0.00300 2.23307 A23 2.70955 0.00108 -0.00609 0.00000 -0.00587 2.70368 A24 2.39096 0.00117 -0.00716 0.00000 -0.00549 2.38546 A25 2.89174 0.00211 -0.02543 0.00000 -0.02432 2.86742 A26 1.80863 0.00122 0.05678 0.00000 0.05615 1.86479 A27 3.12239 -0.00057 -0.01478 0.00000 -0.01424 3.10814 D1 0.08539 0.00060 0.04103 0.00000 0.04129 0.12668 D2 2.99831 0.00113 0.01904 0.00000 0.01929 3.01760 D3 -2.80625 -0.00094 0.03227 0.00000 0.03224 -2.77401 D4 0.10667 -0.00041 0.01028 0.00000 0.01024 0.11691 D5 -1.79173 -0.00091 -0.00286 0.00000 -0.00314 -1.79487 D6 0.42604 -0.00114 0.00871 0.00000 0.00833 0.43436 D7 -0.01132 -0.00089 -0.03075 0.00000 -0.03077 -0.04208 D8 -3.08289 -0.00286 -0.05523 0.00000 -0.05477 -3.13767 D9 2.88435 0.00050 -0.02578 0.00000 -0.02570 2.85864 D10 -0.18723 -0.00148 -0.05026 0.00000 -0.04971 -0.23694 D11 1.05213 -0.00051 -0.02663 0.00000 -0.02624 1.02589 D12 -0.04915 -0.00029 -0.02018 0.00000 -0.02030 -0.06945 D13 3.09484 -0.00024 -0.01484 0.00000 -0.01480 3.08004 D14 -2.94410 -0.00109 0.00369 0.00000 0.00362 -2.94048 D15 0.19989 -0.00105 0.00903 0.00000 0.00912 0.20901 D16 -0.05850 0.00001 -0.01424 0.00000 -0.01418 -0.07267 D17 -2.95388 -0.00092 -0.00012 0.00000 0.00026 -2.95362 D18 3.08070 -0.00004 -0.01959 0.00000 -0.01968 3.06102 D19 0.18532 -0.00097 -0.00548 0.00000 -0.00525 0.18007 D20 0.12624 -0.00019 0.02616 0.00000 0.02600 0.15224 D21 -2.84006 -0.00021 0.04071 0.00000 0.04079 -2.79927 D22 3.03801 0.00037 0.01304 0.00000 0.01255 3.05056 D23 0.07170 0.00035 0.02759 0.00000 0.02735 0.09906 D24 -2.82730 -0.00025 0.07364 0.00000 0.07449 -2.75281 D25 0.12844 -0.00017 0.06152 0.00000 0.06256 0.19100 D26 -0.09467 0.00058 -0.00371 0.00000 -0.00358 -0.09825 D27 1.44793 0.00018 0.03793 0.00000 0.03764 1.48557 D28 2.87112 0.00056 -0.01976 0.00000 -0.01979 2.85133 D29 -1.86947 0.00015 0.02189 0.00000 0.02143 -1.84804 D30 0.02685 -0.00025 0.02302 0.00000 0.02304 0.04989 D31 -2.07101 -0.00074 0.00909 0.00000 0.00903 -2.06198 D32 2.18425 0.00182 0.00756 0.00000 0.00771 2.19197 D33 -2.17080 0.00023 -0.02806 0.00000 -0.02873 -2.19952 D34 2.66970 0.00038 -0.04369 0.00000 -0.04413 2.62557 Item Value Threshold Converged? Maximum Force 0.011565 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.116214 0.001800 NO RMS Displacement 0.037123 0.001200 NO Predicted change in Energy=-7.830799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:40:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891713 -0.918000 -0.747349 2 6 0 0.370222 -0.501788 0.539755 3 6 0 1.174306 0.307031 1.362941 4 6 0 2.491019 0.638973 0.988172 5 6 0 3.036808 0.059017 -0.216808 6 7 0 2.167445 -0.615804 -0.981881 7 1 0 0.773707 0.676914 2.310275 8 1 0 0.228567 -1.240208 -1.550630 9 1 0 -0.701437 -0.638137 0.690387 10 1 0 3.202372 1.115117 1.663996 11 1 0 4.112632 0.018876 -0.387551 12 1 0 1.252149 1.496169 -2.323198 13 1 0 0.728952 1.980735 -2.548323 14 1 0 2.578975 -0.989005 -2.107734 15 1 0 3.049523 -1.366507 -2.781062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449766 0.000000 3 C 2.456397 1.406547 0.000000 4 C 2.827362 2.449529 1.408677 0.000000 5 C 2.416085 2.827998 2.454799 1.444373 0.000000 6 N 1.331847 2.357622 2.708531 2.358023 1.340341 7 H 3.450615 2.164920 1.093039 2.167615 3.448126 8 H 1.090339 2.221494 3.431802 3.885295 3.369463 9 H 2.164149 1.090750 2.205466 3.451299 3.909413 10 H 3.909897 3.449547 2.203790 1.090631 2.163374 11 H 3.373649 3.890581 3.432349 2.215122 1.090028 12 H 2.905413 3.600850 3.873981 3.637959 3.112441 13 H 3.416529 3.978421 4.277571 4.172769 3.801995 14 H 2.168534 3.482120 3.962119 3.498954 2.209878 15 H 2.998881 4.353644 4.846641 4.305926 2.933884 6 7 8 9 10 6 N 0.000000 7 H 3.801567 0.000000 8 H 2.114852 4.345010 0.000000 9 H 3.320762 2.555278 2.499911 0.000000 10 H 3.326835 2.551100 4.972413 4.388797 0.000000 11 H 2.130681 4.342775 4.245469 4.976835 2.497832 12 H 2.664080 4.729604 3.021976 4.177733 4.454917 13 H 3.356340 5.030699 3.408849 4.403834 4.960921 14 H 1.255460 5.055005 2.428556 4.325932 4.363702 15 H 2.139783 5.939412 3.080213 5.162479 5.093168 11 12 13 14 15 11 H 0.000000 12 H 3.756526 0.000000 13 H 4.468459 0.747812 0.000000 14 H 2.515344 2.825416 3.526480 0.000000 15 H 2.962833 3.411027 4.079614 0.904044 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.7095177 4.0629544 2.5686347 Leave Link 202 at Sun Jun 1 18:40:08 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 233.7729791630 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:40:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6156. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:40:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:40:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.030117904186 Leave Link 401 at Sun Jun 1 18:40:16 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.689063515057 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.689063515057 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 GapD= 0.073 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.25D-03 MaxDP=1.36D-02 OVMax= 2.73D-02 Cycle 2 Pass 0 IDiag 1: E= -249.690290729641 Delta-E= -0.001227214583 Rises=F Damp=T DIIS: error= 2.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.690290729641 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: -0.463D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.450D+00 0.145D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.68D-04 MaxDP=7.41D-03 DE=-1.23D-03 OVMax= 3.73D-02 Cycle 3 Pass 0 IDiag 1: E= -249.690877746487 Delta-E= -0.000587016846 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.690877746487 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.519D+00 0.104D+01 0.477D+00 Coeff-En: 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.805D-01 0.278D+00 0.803D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=1.58D-02 DE=-5.87D-04 OVMax= 7.99D-02 Cycle 4 Pass 0 IDiag 1: E= -249.688148499570 Delta-E= 0.002729246916 Rises=F Damp=F DIIS: error= 7.48D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.690877746487 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 7.48D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 3.67D-04 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.401D+00 0.731D+00 0.533D+00 0.137D+00 Coeff-En: 0.000D+00 0.000D+00 0.737D+00 0.263D+00 Coeff: -0.416D-01 0.758D-01 0.715D+00 0.250D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=1.02D-02 DE= 2.73D-03 OVMax= 5.58D-02 Cycle 5 Pass 0 IDiag 1: E= -249.691489438590 Delta-E= -0.003340939020 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691489438590 IErMin= 5 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 2.76D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.202D-01 0.565D-02 0.482D+00 0.183D+00 0.350D+00 Coeff-En: 0.000D+00 0.000D+00 0.248D+00 0.000D+00 0.752D+00 Coeff: -0.199D-01 0.555D-02 0.477D+00 0.180D+00 0.357D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=5.13D-03 DE=-3.34D-03 OVMax= 5.10D-03 Cycle 6 Pass 0 IDiag 1: E= -249.691770751360 Delta-E= -0.000281312770 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691770751360 IErMin= 6 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 2.76D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.445D-01-0.998D-01 0.207D+00 0.802D-01 0.226D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.444D-01-0.997D-01 0.206D+00 0.800D-01 0.226D+00 0.543D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=3.67D-04 DE=-2.81D-04 OVMax= 1.16D-03 Cycle 7 Pass 0 IDiag 1: E= -249.691773248602 Delta-E= -0.000002497242 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691773248602 IErMin= 7 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-01-0.352D-01 0.297D-01 0.972D-02 0.496D-01 0.286D+00 Coeff-Com: 0.643D+00 Coeff: 0.172D-01-0.352D-01 0.297D-01 0.972D-02 0.496D-01 0.286D+00 Coeff: 0.643D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.31D-04 DE=-2.50D-06 OVMax= 3.20D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.691748030714 Delta-E= 0.000025217888 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.691748030714 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 7.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.31D-04 DE= 2.52D-05 OVMax= 4.05D-04 Cycle 9 Pass 1 IDiag 1: E= -249.691747748643 Delta-E= 0.000000282071 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.691748030714 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 7.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D+00 0.321D+00 Coeff: 0.679D+00 0.321D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.40D-04 DE= 2.82D-07 OVMax= 4.38D-04 Cycle 10 Pass 1 IDiag 1: E= -249.691748107579 Delta-E= -0.000000358936 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.691748107579 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 7.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.227D+00 0.460D+00 Coeff: 0.313D+00 0.227D+00 0.460D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=6.42D-05 DE=-3.59D-07 OVMax= 2.93D-04 Cycle 11 Pass 1 IDiag 1: E= -249.691748115650 Delta-E= -0.000000008071 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.691748115650 IErMin= 4 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-02 0.870D-01 0.479D+00 0.441D+00 Coeff: -0.761D-02 0.870D-01 0.479D+00 0.441D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=3.63D-05 DE=-8.07D-09 OVMax= 1.62D-04 Cycle 12 Pass 1 IDiag 1: E= -249.691748141004 Delta-E= -0.000000025354 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691748141004 IErMin= 5 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.498D-01 0.278D+00 0.295D+00 0.393D+00 Coeff: -0.159D-01 0.498D-01 0.278D+00 0.295D+00 0.393D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=6.65D-06 DE=-2.54D-08 OVMax= 1.51D-05 Cycle 13 Pass 1 IDiag 1: E= -249.691748141808 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691748141808 IErMin= 6 ErrMin= 9.26D-07 ErrMax= 9.26D-07 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 6.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-02 0.136D-01 0.538D-01 0.861D-01 0.165D+00 0.687D+00 Coeff: -0.564D-02 0.136D-01 0.538D-01 0.861D-01 0.165D+00 0.687D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.67D-06 DE=-8.04D-10 OVMax= 5.59D-06 Cycle 14 Pass 1 IDiag 1: E= -249.691748141866 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691748141866 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.181D-02-0.784D-02 0.128D-01 0.549D-01 0.387D+00 Coeff-Com: 0.553D+00 Coeff: -0.126D-02 0.181D-02-0.784D-02 0.128D-01 0.549D-01 0.387D+00 Coeff: 0.553D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=7.17D-07 DE=-5.80D-11 OVMax= 2.51D-06 Cycle 15 Pass 1 IDiag 1: E= -249.691748141869 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.691748141869 IErMin= 7 ErrMin= 1.87D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-03-0.193D-02-0.175D-01-0.124D-01-0.162D-01-0.902D-01 Coeff-Com: 0.177D+00 0.960D+00 Coeff: 0.946D-03-0.193D-02-0.175D-01-0.124D-01-0.162D-01-0.902D-01 Coeff: 0.177D+00 0.960D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=3.58D-07 DE=-3.01D-12 OVMax= 1.28D-06 Cycle 16 Pass 1 IDiag 1: E= -249.691748141873 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.691748141873 IErMin= 9 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 9.86D-14 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.873D-03-0.767D-02-0.607D-02-0.113D-01-0.795D-01 Coeff-Com: 0.415D-01 0.476D+00 0.588D+00 Coeff: 0.536D-03-0.873D-03-0.767D-02-0.607D-02-0.113D-01-0.795D-01 Coeff: 0.415D-01 0.476D+00 0.588D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=1.18D-07 DE=-3.81D-12 OVMax= 2.70D-07 SCF Done: E(RB+HF-LYP) = -249.691748142 A.U. after 16 cycles Convg = 0.6991D-08 -V/T = 2.0060 S**2 = 0.0000 KE= 2.482061474726D+02 PE=-1.026783323297D+03 EE= 2.951124485198D+02 Leave Link 502 at Sun Jun 1 18:40:34 2008, MaxMem= 62914560 cpu: 33.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6156. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:40:36 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:40:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:40:43 2008, MaxMem= 62914560 cpu: 8.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.10593332D+00-1.25846546D+00-1.34091541D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004190435 0.000818428 0.002172147 2 6 -0.001350509 -0.001702943 -0.005237417 3 6 -0.000123608 0.002019662 0.004551865 4 6 0.002433244 -0.002027303 0.000210455 5 6 -0.001979214 0.001939045 0.000809122 6 7 0.002740999 0.000672738 -0.000565727 7 1 0.000319166 -0.000114390 -0.000728383 8 1 -0.000192477 -0.000378289 -0.000123421 9 1 0.000351801 -0.000208871 0.001809012 10 1 -0.001187197 0.000874458 0.000311935 11 1 0.000222335 -0.000950282 -0.001145189 12 1 -0.002229448 0.002368691 -0.001057722 13 1 0.001514423 -0.000951666 0.000140670 14 1 0.002802587 -0.000371745 0.004559992 15 1 0.000868331 -0.001987534 -0.005707339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707339 RMS 0.002089166 Leave Link 716 at Sun Jun 1 18:40:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005532372 RMS 0.001143860 Search for a local minimum. Step number 27 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 25 27 Eigenvalues --- 0.00222 0.00309 0.00526 0.00574 0.01238 Eigenvalues --- 0.01511 0.01689 0.01914 0.01981 0.02204 Eigenvalues --- 0.02470 0.02633 0.03531 0.04555 0.06791 Eigenvalues --- 0.08639 0.09151 0.10398 0.12246 0.13167 Eigenvalues --- 0.15160 0.15278 0.15998 0.18483 0.20787 Eigenvalues --- 0.23272 0.34223 0.35171 0.35245 0.35257 Eigenvalues --- 0.35291 0.35572 0.37023 0.38614 0.39590 Eigenvalues --- 0.44304 0.45964 0.58449 0.626691000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57161320D-03. Quartic linear search produced a step of -0.00311. Iteration 1 RMS(Cart)= 0.06207857 RMS(Int)= 0.00185269 Iteration 2 RMS(Cart)= 0.00258352 RMS(Int)= 0.00040222 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00040220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73966 -0.00066 0.00004 -0.02508 -0.02496 2.71470 R2 2.51683 0.00395 -0.00004 0.02768 0.02734 2.54417 R3 2.06044 0.00032 0.00000 -0.00097 -0.00097 2.05947 R4 5.49043 0.00078 -0.00002 0.21504 0.21566 5.70609 R5 2.65799 0.00296 0.00001 -0.00046 -0.00033 2.65766 R6 2.06122 -0.00007 0.00000 0.00014 0.00014 2.06136 R7 2.66201 0.00095 0.00001 -0.00889 -0.00887 2.65314 R8 2.06554 -0.00079 0.00000 -0.00352 -0.00352 2.06202 R9 2.72947 0.00103 0.00002 0.00331 0.00321 2.73268 R10 2.06099 -0.00020 0.00000 0.00003 0.00003 2.06102 R11 2.53288 -0.00040 -0.00002 -0.00150 -0.00127 2.53161 R12 2.05985 0.00043 0.00001 -0.00177 -0.00176 2.05809 R13 4.17606 0.00075 0.00035 0.01645 0.01640 4.19246 R14 5.03438 0.00113 -0.00015 0.19054 0.18986 5.22425 R15 2.37248 0.00204 0.00042 0.02992 0.03067 2.40314 R16 1.41316 -0.00172 0.00000 -0.00369 -0.00369 1.40947 R17 1.70840 0.00553 -0.00009 0.04112 0.04103 1.74942 A1 2.02167 0.00012 -0.00002 0.00914 0.00868 2.03035 A2 2.11780 0.00026 -0.00002 0.02087 0.02131 2.13911 A3 2.11752 -0.00021 0.00005 -0.02864 -0.02862 2.08891 A4 1.49213 -0.00001 -0.00007 -0.01926 -0.01919 1.47293 A5 2.07036 0.00054 -0.00003 0.02518 0.02407 2.09443 A6 2.02654 0.00078 0.00001 0.00766 0.00724 2.03378 A7 2.15643 -0.00111 0.00001 -0.01579 -0.01675 2.13968 A8 2.11081 -0.00091 0.00002 -0.01959 -0.01982 2.09099 A9 2.08554 0.00055 -0.00001 0.01290 0.01297 2.09851 A10 2.08680 0.00036 -0.00001 0.00678 0.00686 2.09367 A11 2.07206 0.00042 -0.00002 0.01000 0.00931 2.08137 A12 2.15038 -0.00122 0.00000 -0.01053 -0.01059 2.13979 A13 2.03286 0.00097 0.00000 0.00867 0.00879 2.04165 A14 2.01891 0.00076 -0.00003 0.01943 0.01900 2.03790 A15 2.11579 0.00016 -0.00001 0.00033 0.00097 2.11676 A16 2.13201 -0.00092 0.00002 -0.02072 -0.02093 2.11107 A17 1.62380 -0.00171 -0.00002 -0.03868 -0.03798 1.58582 A18 2.25881 -0.00087 0.00005 -0.03081 -0.03134 2.22747 A19 1.98717 0.00140 -0.00006 0.03860 0.03855 2.02573 A20 1.68213 0.00069 0.00004 0.03517 0.03623 1.71836 A21 1.46738 0.00150 -0.00006 -0.00308 -0.00362 1.46376 A22 2.23307 0.00016 -0.00001 0.01432 0.01427 2.24734 A23 2.70368 0.00091 -0.00002 0.00337 0.00319 2.70687 A24 2.38546 0.00121 -0.00003 0.02458 0.02514 2.41060 A25 2.86742 0.00177 -0.00008 0.04389 0.04393 2.91135 A26 1.86479 0.00060 0.00016 0.01036 0.01072 1.87551 A27 3.10814 -0.00076 -0.00004 -0.04207 -0.04198 3.06616 D1 0.12668 -0.00007 0.00011 -0.07367 -0.07405 0.05263 D2 3.01760 0.00062 0.00005 -0.00603 -0.00560 3.01200 D3 -2.77401 -0.00077 0.00009 -0.07568 -0.07629 -2.85029 D4 0.11691 -0.00008 0.00003 -0.00805 -0.00784 0.10907 D5 -1.79487 -0.00041 -0.00001 -0.05811 -0.05803 -1.85290 D6 0.43436 -0.00098 0.00003 -0.03983 -0.03939 0.39498 D7 -0.04208 -0.00034 -0.00009 0.04114 0.04052 -0.00157 D8 -3.13767 -0.00169 -0.00016 -0.01478 -0.01515 3.13037 D9 2.85864 0.00043 -0.00007 0.05056 0.04997 2.90862 D10 -0.23694 -0.00092 -0.00014 -0.00537 -0.00569 -0.24263 D11 1.02589 -0.00033 -0.00008 -0.01134 -0.01165 1.01423 D12 -0.06945 0.00018 -0.00006 0.04040 0.04041 -0.02904 D13 3.08004 0.00008 -0.00004 0.02692 0.02693 3.10698 D14 -2.94048 -0.00088 0.00001 -0.03681 -0.03649 -2.97697 D15 0.20901 -0.00098 0.00003 -0.05029 -0.04997 0.15904 D16 -0.07267 0.00004 -0.00004 0.02996 0.03002 -0.04265 D17 -2.95362 -0.00089 0.00000 -0.00880 -0.00851 -2.96213 D18 3.06102 0.00014 -0.00005 0.04347 0.04349 3.10451 D19 0.18007 -0.00079 -0.00002 0.00471 0.00496 0.18503 D20 0.15224 -0.00033 0.00007 -0.06294 -0.06323 0.08901 D21 -2.79927 -0.00020 0.00011 -0.05519 -0.05546 -2.85473 D22 3.05056 0.00022 0.00004 -0.02966 -0.02974 3.02083 D23 0.09906 0.00034 0.00008 -0.02191 -0.02197 0.07708 D24 -2.75281 -0.00042 0.00021 -0.01677 -0.01678 -2.76958 D25 0.19100 -0.00046 0.00017 -0.03184 -0.03103 0.15997 D26 -0.09825 0.00056 -0.00001 0.02931 0.02937 -0.06888 D27 1.48557 -0.00001 0.00011 0.07396 0.07303 1.55860 D28 2.85133 0.00056 -0.00006 0.02406 0.02422 2.87555 D29 -1.84804 0.00000 0.00006 0.06870 0.06789 -1.78015 D30 0.04989 -0.00046 0.00006 0.00777 0.00787 0.05776 D31 -2.06198 0.00015 0.00003 -0.03349 -0.03382 -2.09580 D32 2.19197 0.00057 0.00002 -0.02533 -0.02505 2.16692 D33 -2.19952 0.00013 -0.00008 -0.00607 -0.00629 -2.20581 D34 2.62557 0.00052 -0.00012 -0.01522 -0.01545 2.61012 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.315037 0.001800 NO RMS Displacement 0.063198 0.001200 NO Predicted change in Energy=-9.073086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:40:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879370 -0.904996 -0.719690 2 6 0 0.369494 -0.471822 0.551564 3 6 0 1.181225 0.287739 1.412984 4 6 0 2.500902 0.590632 1.041672 5 6 0 3.022425 0.069153 -0.202190 6 7 0 2.162838 -0.596746 -0.984753 7 1 0 0.787198 0.646184 2.365308 8 1 0 0.231538 -1.255576 -1.522889 9 1 0 -0.699719 -0.607691 0.719549 10 1 0 3.219798 1.030709 1.733790 11 1 0 4.092634 0.051038 -0.403315 12 1 0 1.213545 1.541656 -2.457447 13 1 0 0.690222 2.006508 -2.715033 14 1 0 2.612724 -0.993614 -2.106044 15 1 0 3.092759 -1.369794 -2.802517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436559 0.000000 3 C 2.462119 1.406373 0.000000 4 C 2.822883 2.431443 1.403981 0.000000 5 C 2.410281 2.810488 2.458980 1.446071 0.000000 6 N 1.346316 2.364733 2.737703 2.372879 1.339670 7 H 3.454254 2.171194 1.091175 2.166075 3.452717 8 H 1.089827 2.221860 3.450084 3.890434 3.359792 9 H 2.157155 1.090823 2.195586 3.432741 3.893850 10 H 3.904372 3.432126 2.193331 1.090644 2.170614 11 H 3.367367 3.879040 3.439661 2.216475 1.089095 12 H 3.019533 3.717615 4.068610 3.847801 3.244456 13 H 3.534689 4.112863 4.498420 4.404101 3.937879 14 H 2.221339 3.516707 4.009315 3.525685 2.218555 15 H 3.074621 4.412753 4.916485 4.355612 2.972745 6 7 8 9 10 6 N 0.000000 7 H 3.828861 0.000000 8 H 2.110347 4.363890 0.000000 9 H 3.331515 2.547871 2.513070 0.000000 10 H 3.340097 2.542483 4.976219 4.367568 0.000000 11 H 2.117028 4.352630 4.227145 4.966024 2.507751 12 H 2.764552 4.923679 3.108415 4.286440 4.674674 13 H 3.455343 5.260205 3.503254 4.534570 5.209891 14 H 1.271689 5.100438 2.465510 4.370948 4.383006 15 H 2.183259 6.007179 3.136412 5.231504 5.133871 11 12 13 14 15 11 H 0.000000 12 H 3.838041 0.000000 13 H 4.554593 0.745858 0.000000 14 H 2.486105 2.916981 3.614915 0.000000 15 H 2.962209 3.482393 4.144786 0.925754 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.7046862 3.9515357 2.5390342 Leave Link 202 at Sun Jun 1 18:40:48 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.9813512851 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:40:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6136. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:40:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:40:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.035415957189 Leave Link 401 at Sun Jun 1 18:40:59 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.688944814527 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.688944814527 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 GapD= 0.068 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.30D-03 MaxDP=1.27D-02 OVMax= 2.20D-02 Cycle 2 Pass 0 IDiag 1: E= -249.690149895970 Delta-E= -0.001205081443 Rises=F Damp=T DIIS: error= 2.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.690149895970 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.216D+00 0.122D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.212D+00 0.121D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=1.68D-02 DE=-1.21D-03 OVMax= 7.67D-02 Cycle 3 Pass 0 IDiag 1: E= -249.687562852247 Delta-E= 0.002587043723 Rises=F Damp=F DIIS: error= 8.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.690149895970 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 8.47D-03 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.80D-02 WtEn= 9.02D-01 Coeff-Com: -0.773D+00 0.144D+01 0.336D+00 Coeff-En: 0.000D+00 0.777D+00 0.223D+00 Coeff: -0.758D-01 0.841D+00 0.235D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=1.85D-02 DE= 2.59D-03 OVMax= 6.39D-02 Cycle 4 Pass 0 IDiag 1: E= -249.691348386793 Delta-E= -0.003785534546 Rises=F Damp=F DIIS: error= 2.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.691348386793 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.86D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02 Coeff-Com: -0.150D+00 0.221D+00 0.273D+00 0.656D+00 Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.146D+00 0.215D+00 0.271D+00 0.661D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=4.71D-03 DE=-3.79D-03 OVMax= 2.27D-02 Cycle 5 Pass 0 IDiag 1: E= -249.691864898672 Delta-E= -0.000516511880 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691864898672 IErMin= 5 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: 0.918D-01-0.201D+00 0.635D-01 0.385D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.914D-01-0.200D+00 0.632D-01 0.384D+00 0.662D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=4.71D-04 DE=-5.17D-04 OVMax= 1.92D-03 Cycle 6 Pass 0 IDiag 1: E= -249.691873257007 Delta-E= -0.000008358335 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691873257007 IErMin= 6 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 4.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-01-0.134D+00 0.105D-01 0.162D+00 0.355D+00 0.540D+00 Coeff: 0.656D-01-0.134D+00 0.105D-01 0.162D+00 0.355D+00 0.540D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.08D-04 DE=-8.36D-06 OVMax= 5.78D-04 Cycle 7 Pass 0 IDiag 1: E= -249.691873465369 Delta-E= -0.000000208362 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691873465369 IErMin= 7 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 8.80D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.304D-01-0.567D-02 0.217D-01 0.489D-01 0.257D+00 Coeff-Com: 0.692D+00 Coeff: 0.157D-01-0.304D-01-0.567D-02 0.217D-01 0.489D-01 0.257D+00 Coeff: 0.692D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=5.75D-05 DE=-2.08D-07 OVMax= 2.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -249.691848565899 Delta-E= 0.000024899471 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.691848565899 IErMin= 1 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=5.75D-05 DE= 2.49D-05 OVMax= 6.33D-04 Cycle 9 Pass 1 IDiag 1: E= -249.691848132937 Delta-E= 0.000000432962 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.691848565899 IErMin= 1 ErrMin= 2.40D-05 ErrMax= 8.84D-05 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D+00 0.240D+00 Coeff: 0.760D+00 0.240D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.72D-04 DE= 4.33D-07 OVMax= 6.87D-04 Cycle 10 Pass 1 IDiag 1: E= -249.691848628102 Delta-E= -0.000000495165 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.691848628102 IErMin= 3 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.188D+00 0.571D+00 Coeff: 0.241D+00 0.188D+00 0.571D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=5.62D-05 DE=-4.95D-07 OVMax= 1.35D-04 Cycle 11 Pass 1 IDiag 1: E= -249.691848647073 Delta-E= -0.000000018971 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.691848647073 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.966D-01 0.462D+00 0.464D+00 Coeff: -0.233D-01 0.966D-01 0.462D+00 0.464D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.99D-05 DE=-1.90D-08 OVMax= 7.17D-05 Cycle 12 Pass 1 IDiag 1: E= -249.691848659443 Delta-E= -0.000000012370 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691848659443 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 9.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.539D-01 0.228D+00 0.275D+00 0.461D+00 Coeff: -0.185D-01 0.539D-01 0.228D+00 0.275D+00 0.461D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=3.81D-06 DE=-1.24D-08 OVMax= 1.69D-05 Cycle 13 Pass 1 IDiag 1: E= -249.691848659892 Delta-E= -0.000000000449 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691848659892 IErMin= 6 ErrMin= 9.96D-07 ErrMax= 9.96D-07 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 2.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.216D-02-0.344D-01 0.210D-01 0.208D+00 0.805D+00 Coeff: -0.209D-02 0.216D-02-0.344D-01 0.210D-01 0.208D+00 0.805D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=2.82D-06 DE=-4.49D-10 OVMax= 1.47D-05 Cycle 14 Pass 1 IDiag 1: E= -249.691848660028 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691848660028 IErMin= 7 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.794D-02-0.619D-01-0.350D-01-0.790D-02 0.449D+00 Coeff-Com: 0.662D+00 Coeff: 0.213D-02-0.794D-02-0.619D-01-0.350D-01-0.790D-02 0.449D+00 Coeff: 0.662D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.26D-06 DE=-1.36D-10 OVMax= 9.29D-06 Cycle 15 Pass 1 IDiag 1: E= -249.691848660062 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 9.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.691848660062 IErMin= 8 ErrMin= 9.44D-08 ErrMax= 9.44D-08 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 8.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.557D-02-0.261D-01-0.262D-01-0.718D-01 0.441D-01 Coeff-Com: 0.333D+00 0.750D+00 Coeff: 0.191D-02-0.557D-02-0.261D-01-0.262D-01-0.718D-01 0.441D-01 Coeff: 0.333D+00 0.750D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=8.73D-08 MaxDP=7.64D-07 DE=-3.38D-11 OVMax= 5.44D-06 Cycle 16 Pass 1 IDiag 1: E= -249.691848660066 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.691848660066 IErMin= 9 ErrMin= 5.99D-08 ErrMax= 5.99D-08 EMaxC= 1.00D-01 BMatC= 8.78D-14 BMatP= 9.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.118D-02-0.420D-02-0.632D-02-0.256D-01-0.201D-01 Coeff-Com: 0.421D-01 0.282D+00 0.733D+00 Coeff: 0.508D-03-0.118D-02-0.420D-02-0.632D-02-0.256D-01-0.201D-01 Coeff: 0.421D-01 0.282D+00 0.733D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.56D-07 DE=-4.26D-12 OVMax= 1.40D-06 Cycle 17 Pass 1 IDiag 1: E= -249.691848660067 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.691848660067 IErMin=10 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 3.90D-14 BMatP= 8.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.332D-03-0.107D-03-0.158D-02-0.709D-02-0.149D-01 Coeff-Com: -0.114D-02 0.867D-01 0.358D+00 0.580D+00 Coeff: 0.127D-03-0.332D-03-0.107D-03-0.158D-02-0.709D-02-0.149D-01 Coeff: -0.114D-02 0.867D-01 0.358D+00 0.580D+00 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=3.33D-08 DE=-1.19D-12 OVMax= 2.53D-07 SCF Done: E(RB+HF-LYP) = -249.691848660 A.U. after 17 cycles Convg = 0.4264D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481891354766D+02 PE=-1.025270775344D+03 EE= 2.944084399225D+02 Leave Link 502 at Sun Jun 1 18:41:19 2008, MaxMem= 62914560 cpu: 36.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6136. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:41:20 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:41:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:41:27 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.15922010D+00-1.29136739D+00-1.29207816D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005288375 0.000783240 -0.011291328 2 6 -0.005802892 -0.005313569 0.005137950 3 6 0.000809971 0.000803522 -0.001033161 4 6 0.003072093 0.003192690 -0.000238944 5 6 0.002968252 0.000841159 0.000558434 6 7 -0.003398436 -0.001658321 0.001826309 7 1 -0.000276539 -0.000468357 0.000356683 8 1 -0.002029547 0.000464602 0.000796603 9 1 -0.000181584 0.000506926 -0.000396555 10 1 0.000280421 0.000493679 -0.000866369 11 1 0.001256282 -0.000703265 0.000446849 12 1 -0.000893347 0.000710587 -0.000267370 13 1 0.000409196 -0.000055311 -0.000194816 14 1 -0.000301316 0.000697546 0.007522167 15 1 -0.001200930 -0.000295129 -0.002356452 ------------------------------------------------------------------- Cartesian Forces: Max 0.011291328 RMS 0.002863227 Leave Link 716 at Sun Jun 1 18:41:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004453613 RMS 0.001567374 Search for a local minimum. Step number 28 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 25 27 28 Trust test= 1.11D-01 RLast= 3.93D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00219 0.00293 0.00546 0.00740 0.01317 Eigenvalues --- 0.01646 0.01725 0.01930 0.01981 0.02182 Eigenvalues --- 0.02652 0.03430 0.03538 0.04694 0.07257 Eigenvalues --- 0.07765 0.09525 0.11617 0.12551 0.13673 Eigenvalues --- 0.15219 0.15776 0.16044 0.18704 0.21008 Eigenvalues --- 0.24109 0.33906 0.35147 0.35236 0.35250 Eigenvalues --- 0.35267 0.35644 0.36968 0.38441 0.39644 Eigenvalues --- 0.44312 0.46854 0.56353 0.622331000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.03533063D-04. Quartic linear search produced a step of -0.46870. Iteration 1 RMS(Cart)= 0.02472453 RMS(Int)= 0.00062583 Iteration 2 RMS(Cart)= 0.00052370 RMS(Int)= 0.00041534 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00041534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71470 0.00422 0.01170 -0.00113 0.01051 2.72521 R2 2.54417 -0.00233 -0.01281 0.00787 -0.00479 2.53938 R3 2.05947 0.00047 0.00045 0.00055 0.00101 2.06048 R4 5.70609 -0.00049 -0.10108 0.10798 0.00674 5.71283 R5 2.65766 0.00407 0.00015 0.00876 0.00872 2.66638 R6 2.06136 0.00005 -0.00006 0.00013 0.00007 2.06142 R7 2.65314 0.00392 0.00416 0.00325 0.00731 2.66045 R8 2.06202 0.00026 0.00165 -0.00155 0.00010 2.06212 R9 2.73268 -0.00097 -0.00150 -0.00043 -0.00176 2.73091 R10 2.06102 -0.00017 -0.00001 -0.00030 -0.00031 2.06071 R11 2.53161 0.00310 0.00059 0.00248 0.00260 2.53421 R12 2.05809 0.00116 0.00083 0.00151 0.00233 2.06042 R13 4.19246 -0.00086 -0.00769 -0.00706 -0.01435 4.17811 R14 5.22425 0.00137 -0.08899 0.15570 0.06685 5.29110 R15 2.40314 -0.00426 -0.01437 -0.02864 -0.04309 2.36006 R16 1.40947 -0.00025 0.00173 -0.00570 -0.00397 1.40550 R17 1.74942 0.00127 -0.01923 0.03383 0.01460 1.76402 A1 2.03035 -0.00150 -0.00407 -0.00230 -0.00637 2.02398 A2 2.13911 -0.00104 -0.00999 0.00046 -0.00971 2.12940 A3 2.08891 0.00269 0.01341 0.00758 0.02096 2.10986 A4 1.47293 0.00049 0.00899 -0.00585 0.00305 1.47599 A5 2.09443 -0.00265 -0.01128 -0.00081 -0.01200 2.08243 A6 2.03378 0.00120 -0.00339 0.00700 0.00377 2.03755 A7 2.13968 0.00119 0.00785 -0.00600 0.00225 2.14193 A8 2.09099 0.00248 0.00929 0.00125 0.01033 2.10132 A9 2.09851 -0.00163 -0.00608 -0.00054 -0.00650 2.09201 A10 2.09367 -0.00085 -0.00322 -0.00071 -0.00381 2.08985 A11 2.08137 -0.00160 -0.00436 -0.00146 -0.00568 2.07570 A12 2.13979 0.00152 0.00496 -0.00262 0.00250 2.14230 A13 2.04165 -0.00003 -0.00412 0.00511 0.00094 2.04259 A14 2.03790 -0.00130 -0.00890 0.00044 -0.00838 2.02953 A15 2.11676 0.00097 -0.00045 0.00147 0.00083 2.11759 A16 2.11107 0.00041 0.00981 -0.00049 0.00936 2.12043 A17 1.58582 0.00129 0.01780 0.00843 0.02610 1.61192 A18 2.22747 0.00441 0.01469 0.00175 0.01625 2.24372 A19 2.02573 -0.00445 -0.01807 -0.01314 -0.03174 1.99399 A20 1.71836 -0.00011 -0.01698 0.01055 -0.00674 1.71162 A21 1.46376 0.00002 0.00170 -0.00452 -0.00252 1.46125 A22 2.24734 0.00055 -0.00669 0.00970 0.00309 2.25043 A23 2.70687 -0.00001 -0.00150 0.00246 0.00098 2.70785 A24 2.41060 0.00022 -0.01178 0.03304 0.01982 2.43042 A25 2.91135 0.00135 -0.02059 0.03826 0.01602 2.92736 A26 1.87551 0.00052 -0.00502 0.00685 0.00188 1.87739 A27 3.06616 -0.00006 0.01967 0.00454 0.02377 3.08994 D1 0.05263 0.00182 0.03471 0.02097 0.05565 0.10828 D2 3.01200 0.00046 0.00263 0.02146 0.02378 3.03578 D3 -2.85029 0.00072 0.03575 -0.00717 0.02865 -2.82164 D4 0.10907 -0.00063 0.00367 -0.00668 -0.00323 0.10585 D5 -1.85290 -0.00023 0.02720 -0.01913 0.00795 -1.84495 D6 0.39498 0.00013 0.01846 -0.02375 -0.00540 0.38958 D7 -0.00157 -0.00127 -0.01899 -0.01928 -0.03836 -0.03993 D8 3.13037 -0.00156 0.00710 -0.01027 -0.00407 3.12630 D9 2.90862 -0.00072 -0.02342 0.00703 -0.01607 2.89255 D10 -0.24263 -0.00101 0.00267 0.01603 0.01822 -0.22441 D11 1.01423 -0.00012 0.00546 -0.01817 -0.01254 1.00170 D12 -0.02904 -0.00086 -0.01894 -0.00918 -0.02806 -0.05709 D13 3.10698 -0.00085 -0.01262 -0.00981 -0.02249 3.08449 D14 -2.97697 0.00061 0.01710 -0.01114 0.00578 -2.97119 D15 0.15904 0.00062 0.02342 -0.01177 0.01135 0.17039 D16 -0.04265 -0.00082 -0.01407 -0.00618 -0.02042 -0.06307 D17 -2.96213 -0.00023 0.00399 -0.01238 -0.00883 -2.97096 D18 3.10451 -0.00083 -0.02038 -0.00555 -0.02598 3.07853 D19 0.18503 -0.00023 -0.00232 -0.01175 -0.01439 0.17064 D20 0.08901 0.00134 0.02964 0.00907 0.03890 0.12791 D21 -2.85473 0.00082 0.02600 0.00121 0.02748 -2.82725 D22 3.02083 0.00099 0.01394 0.01401 0.02823 3.04905 D23 0.07708 0.00047 0.01030 0.00614 0.01681 0.09389 D24 -2.76958 -0.00049 0.00786 -0.03585 -0.02938 -2.79896 D25 0.15997 -0.00062 0.01454 -0.02523 -0.01180 0.14817 D26 -0.06888 -0.00049 -0.01376 0.00421 -0.00949 -0.07837 D27 1.55860 -0.00015 -0.03423 -0.00621 -0.04007 1.51853 D28 2.87555 0.00010 -0.01135 0.01229 0.00091 2.87646 D29 -1.78015 0.00043 -0.03182 0.00186 -0.02967 -1.80982 D30 0.05776 -0.00109 -0.00369 -0.03017 -0.03314 0.02462 D31 -2.09580 0.00004 0.01585 -0.02993 -0.01367 -2.10947 D32 2.16692 -0.00001 0.01174 -0.04051 -0.02919 2.13773 D33 -2.20581 0.00065 0.00295 0.00604 0.00977 -2.19604 D34 2.61012 0.00030 0.00724 0.02295 0.03032 2.64043 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.086878 0.001800 NO RMS Displacement 0.024885 0.001200 NO Predicted change in Energy=-6.930774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:41:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889208 -0.908232 -0.733919 2 6 0 0.373338 -0.494409 0.547619 3 6 0 1.181636 0.290636 1.396878 4 6 0 2.502622 0.609181 1.028674 5 6 0 3.041010 0.054602 -0.192391 6 7 0 2.178175 -0.612665 -0.972571 7 1 0 0.781474 0.653585 2.344988 8 1 0 0.235697 -1.251098 -1.536571 9 1 0 -0.695239 -0.635638 0.715458 10 1 0 3.209722 1.076683 1.714676 11 1 0 4.115320 0.025087 -0.376253 12 1 0 1.210345 1.565974 -2.441050 13 1 0 0.687323 2.029785 -2.695025 14 1 0 2.596074 -1.000497 -2.083729 15 1 0 3.050248 -1.379610 -2.805795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442120 0.000000 3 C 2.462335 1.410987 0.000000 4 C 2.830614 2.446053 1.407852 0.000000 5 C 2.418791 2.822322 2.457388 1.445137 0.000000 6 N 1.343782 2.362711 2.724579 2.367099 1.341048 7 H 3.454062 2.171405 1.091226 2.167257 3.450011 8 H 1.090360 2.221570 3.446283 3.896161 3.373641 9 H 2.164595 1.090858 2.201131 3.445865 3.906427 10 H 3.914113 3.446074 2.198180 1.090480 2.170257 11 H 3.377396 3.889196 3.438169 2.217156 1.090330 12 H 3.023097 3.725306 4.044379 3.824189 3.269869 13 H 3.538168 4.121272 4.473550 4.379425 3.962873 14 H 2.178047 3.481475 3.972691 3.505260 2.210963 15 H 3.030670 4.381189 4.893249 4.354117 2.981095 6 7 8 9 10 6 N 0.000000 7 H 3.815804 0.000000 8 H 2.121064 4.358003 0.000000 9 H 3.332639 2.549146 2.513378 0.000000 10 H 3.337556 2.544149 4.983372 4.379406 0.000000 11 H 2.124819 4.349102 4.245758 4.976933 2.509570 12 H 2.799927 4.891068 3.115110 4.294402 4.637560 13 H 3.488844 5.225373 3.508585 4.543935 5.168787 14 H 1.248888 5.063821 2.435890 4.336047 4.372541 15 H 2.170121 5.984295 3.090169 5.194361 5.147180 11 12 13 14 15 11 H 0.000000 12 H 3.882860 0.000000 13 H 4.598552 0.743758 0.000000 14 H 2.505076 2.938485 3.633128 0.000000 15 H 3.001704 3.492097 4.149658 0.933478 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6543296 3.9701810 2.5445390 Leave Link 202 at Sun Jun 1 18:41:32 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.8833495300 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:41:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6139. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:41:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:41:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.035761492568 Leave Link 401 at Sun Jun 1 18:41:41 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.691659815030 DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.691659815030 IErMin= 1 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 3.83D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 GapD= 0.064 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.28D-04 MaxDP=7.39D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -249.692128727516 Delta-E= -0.000468912486 Rises=F Damp=T DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.692128727516 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 3.83D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.455D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.449D+00 0.145D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=5.27D-04 MaxDP=6.41D-03 DE=-4.69D-04 OVMax= 1.57D-02 Cycle 3 Pass 0 IDiag 1: E= -249.692279110448 Delta-E= -0.000150382932 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.692279110448 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.698D+00 0.131D+01 0.391D+00 Coeff-En: 0.000D+00 0.306D+00 0.694D+00 Coeff: -0.119D+00 0.477D+00 0.642D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=9.84D-04 MaxDP=1.60D-02 DE=-1.50D-04 OVMax= 4.37D-02 Cycle 4 Pass 0 IDiag 1: E= -249.690836466212 Delta-E= 0.001442644235 Rises=F Damp=F DIIS: error= 5.17D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.692279110448 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 5.17D-03 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.17D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.429D+00 0.764D+00 0.513D+00 0.151D+00 Coeff-En: 0.000D+00 0.000D+00 0.732D+00 0.268D+00 Coeff: -0.523D-01 0.933D-01 0.705D+00 0.254D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.27D-04 MaxDP=7.52D-03 DE= 1.44D-03 OVMax= 2.94D-02 Cycle 5 Pass 0 IDiag 1: E= -249.692588242035 Delta-E= -0.001751775823 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.692588242035 IErMin= 5 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.523D-02-0.453D-01 0.476D+00 0.148D+00 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.264D+00 0.000D+00 0.736D+00 Coeff: 0.516D-02-0.448D-01 0.473D+00 0.146D+00 0.420D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=2.94D-03 DE=-1.75D-03 OVMax= 3.30D-03 Cycle 6 Pass 0 IDiag 1: E= -249.692689525771 Delta-E= -0.000101283735 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.692689525771 IErMin= 6 ErrMin= 4.65D-05 ErrMax= 4.65D-05 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-01-0.999D-01 0.177D+00 0.596D-01 0.199D+00 0.617D+00 Coeff: 0.464D-01-0.999D-01 0.177D+00 0.596D-01 0.199D+00 0.617D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=1.36D-04 DE=-1.01D-04 OVMax= 2.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.692670136361 Delta-E= 0.000019389410 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.692670136361 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=1.36D-04 DE= 1.94D-05 OVMax= 2.29D-04 Cycle 8 Pass 1 IDiag 1: E= -249.692670138786 Delta-E= -0.000000002426 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.692670138786 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D+00 0.454D+00 Coeff: 0.546D+00 0.454D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.85D-06 MaxDP=8.02D-05 DE=-2.43D-09 OVMax= 3.23D-04 Cycle 9 Pass 1 IDiag 1: E= -249.692670160560 Delta-E= -0.000000021773 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.692670160560 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00 0.382D+00 0.396D+00 Coeff: 0.222D+00 0.382D+00 0.396D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=5.65D-05 DE=-2.18D-08 OVMax= 2.36D-04 Cycle 10 Pass 1 IDiag 1: E= -249.692670183609 Delta-E= -0.000000023049 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.692670183609 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.184D+00 0.393D+00 0.430D+00 Coeff: -0.770D-02 0.184D+00 0.393D+00 0.430D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.29D-05 DE=-2.30D-08 OVMax= 1.22D-04 Cycle 11 Pass 1 IDiag 1: E= -249.692670200480 Delta-E= -0.000000016872 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.692670200480 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.912D-01 0.196D+00 0.256D+00 0.471D+00 Coeff: -0.141D-01 0.912D-01 0.196D+00 0.256D+00 0.471D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=3.96D-06 DE=-1.69D-08 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: E= -249.692670200704 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.692670200704 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-02 0.259D-01 0.392D-01 0.928D-01 0.270D+00 0.578D+00 Coeff: -0.662D-02 0.259D-01 0.392D-01 0.928D-01 0.270D+00 0.578D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=1.86D-06 DE=-2.24D-10 OVMax= 1.39D-05 Cycle 13 Pass 1 IDiag 1: E= -249.692670200846 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.692670200846 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 5.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-05-0.622D-02-0.244D-01-0.102D-01 0.162D-01 0.243D+00 Coeff-Com: 0.781D+00 Coeff: -0.723D-05-0.622D-02-0.244D-01-0.102D-01 0.162D-01 0.243D+00 Coeff: 0.781D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.33D-06 DE=-1.42D-10 OVMax= 8.44D-06 Cycle 14 Pass 1 IDiag 1: E= -249.692670200867 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.692670200867 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.114D-01-0.280D-01-0.332D-01-0.757D-01-0.585D-02 Coeff-Com: 0.580D+00 0.572D+00 Coeff: 0.181D-02-0.114D-01-0.280D-01-0.332D-01-0.757D-01-0.585D-02 Coeff: 0.580D+00 0.572D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=7.86D-08 MaxDP=7.37D-07 DE=-2.05D-11 OVMax= 4.73D-06 Cycle 15 Pass 1 IDiag 1: E= -249.692670200875 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.692670200875 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.540D-02-0.128D-01-0.162D-01-0.498D-01-0.397D-01 Coeff-Com: 0.196D+00 0.326D+00 0.601D+00 Coeff: 0.111D-02-0.540D-02-0.128D-01-0.162D-01-0.498D-01-0.397D-01 Coeff: 0.196D+00 0.326D+00 0.601D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.43D-07 DE=-8.19D-12 OVMax= 1.96D-06 Cycle 16 Pass 1 IDiag 1: E= -249.692670200876 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.692670200876 IErMin=10 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 3.37D-14 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.901D-03-0.174D-02-0.274D-02-0.159D-01-0.231D-01 Coeff-Com: -0.595D-03 0.832D-01 0.343D+00 0.619D+00 Coeff: 0.266D-03-0.901D-03-0.174D-02-0.274D-02-0.159D-01-0.231D-01 Coeff: -0.595D-03 0.832D-01 0.343D+00 0.619D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=9.05D-08 DE=-8.53D-13 OVMax= 6.16D-07 SCF Done: E(RB+HF-LYP) = -249.692670201 A.U. after 16 cycles Convg = 0.9218D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481710810184D+02 PE=-1.025077881757D+03 EE= 2.943307810079D+02 Leave Link 502 at Sun Jun 1 18:42:00 2008, MaxMem= 62914560 cpu: 35.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6139. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:42:01 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:42:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:42:08 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.16560195D+00-1.32088392D+00-1.34050279D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002832857 0.000766333 -0.001426438 2 6 -0.001761122 -0.001188954 0.001921546 3 6 -0.000353549 -0.000398721 -0.000720880 4 6 0.001069498 0.000342051 -0.000148736 5 6 0.000189249 0.001524590 -0.000083497 6 7 -0.003337616 -0.001381203 -0.001696979 7 1 -0.000205671 -0.000187384 0.000128377 8 1 -0.000317252 0.000587414 0.000108425 9 1 0.000158575 0.000310070 0.000125346 10 1 -0.000072032 0.000170060 -0.000310224 11 1 0.000224620 -0.000974843 -0.000183788 12 1 0.000224494 -0.000290984 0.000304352 13 1 -0.000615186 0.000835262 -0.000671930 14 1 0.002718729 0.000009165 0.004942326 15 1 -0.000755594 -0.000122855 -0.002287901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004942326 RMS 0.001337350 Leave Link 716 at Sun Jun 1 18:42:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001451886 RMS 0.000540128 Search for a local minimum. Step number 29 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 25 27 28 29 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00217 0.00294 0.00431 0.00683 0.01414 Eigenvalues --- 0.01494 0.01707 0.01937 0.01976 0.02008 Eigenvalues --- 0.02596 0.02922 0.03541 0.04542 0.06609 Eigenvalues --- 0.07279 0.09651 0.11736 0.12581 0.13602 Eigenvalues --- 0.15184 0.16005 0.16063 0.18398 0.21052 Eigenvalues --- 0.24187 0.34039 0.35111 0.35217 0.35251 Eigenvalues --- 0.35297 0.35617 0.36910 0.38667 0.39618 Eigenvalues --- 0.44668 0.46030 0.55436 0.636891000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.27375349D-04. Quartic linear search produced a step of 0.24962. Iteration 1 RMS(Cart)= 0.03789756 RMS(Int)= 0.00352152 Iteration 2 RMS(Cart)= 0.00161978 RMS(Int)= 0.00080723 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00080711 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72521 0.00137 0.00262 -0.00294 -0.00028 2.72494 R2 2.53938 -0.00142 -0.00120 0.00138 0.00037 2.53975 R3 2.06048 -0.00007 0.00025 -0.00003 0.00022 2.06070 R4 5.71283 0.00003 0.00168 0.16350 0.16509 5.87791 R5 2.66638 -0.00014 0.00218 0.00419 0.00609 2.67247 R6 2.06142 -0.00018 0.00002 -0.00025 -0.00023 2.06119 R7 2.66045 0.00115 0.00183 0.00210 0.00363 2.66409 R8 2.06212 0.00012 0.00002 -0.00059 -0.00056 2.06155 R9 2.73091 -0.00029 -0.00044 0.00404 0.00370 2.73461 R10 2.06071 -0.00017 -0.00008 -0.00068 -0.00075 2.05995 R11 2.53421 0.00090 0.00065 -0.00562 -0.00612 2.52810 R12 2.06042 0.00028 0.00058 0.00122 0.00180 2.06223 R13 4.17811 -0.00096 -0.00358 -0.11254 -0.11548 4.06263 R14 5.29110 0.00069 0.01669 0.14179 0.15862 5.44971 R15 2.36006 -0.00085 -0.01076 -0.04966 -0.06009 2.29997 R16 1.40550 0.00118 -0.00099 -0.00024 -0.00123 1.40426 R17 1.76402 0.00145 0.00364 0.03321 0.03685 1.80087 A1 2.02398 0.00054 -0.00159 -0.00763 -0.00905 2.01493 A2 2.12940 -0.00049 -0.00242 0.00617 0.00372 2.13312 A3 2.10986 0.00002 0.00523 0.00230 0.00732 2.11718 A4 1.47599 -0.00031 0.00076 -0.01784 -0.01705 1.45894 A5 2.08243 -0.00092 -0.00299 0.00154 -0.00156 2.08087 A6 2.03755 0.00067 0.00094 0.00606 0.00708 2.04463 A7 2.14193 0.00018 0.00056 -0.00756 -0.00710 2.13483 A8 2.10132 0.00048 0.00258 0.00276 0.00496 2.10628 A9 2.09201 -0.00048 -0.00162 -0.00274 -0.00418 2.08783 A10 2.08985 0.00001 -0.00095 -0.00002 -0.00080 2.08905 A11 2.07570 -0.00022 -0.00142 -0.00479 -0.00623 2.06947 A12 2.14230 0.00029 0.00063 0.00110 0.00193 2.14423 A13 2.04259 -0.00006 0.00024 0.00504 0.00518 2.04777 A14 2.02953 -0.00015 -0.00209 -0.00247 -0.00417 2.02536 A15 2.11759 0.00039 0.00021 0.01103 0.01132 2.12890 A16 2.12043 -0.00024 0.00234 -0.00950 -0.00760 2.11284 A17 1.61192 -0.00051 0.00652 -0.03392 -0.02675 1.58517 A18 2.24372 0.00022 0.00406 0.01060 0.01405 2.25777 A19 1.99399 0.00060 -0.00792 0.04209 0.03279 2.02678 A20 1.71162 0.00006 -0.00168 0.01182 0.01027 1.72189 A21 1.46125 0.00076 -0.00063 0.01756 0.01754 1.47878 A22 2.25043 0.00043 0.00077 0.01648 0.01708 2.26751 A23 2.70785 0.00015 0.00025 0.00410 0.00445 2.71230 A24 2.43042 0.00016 0.00495 0.02130 0.02176 2.45218 A25 2.92736 0.00111 0.00400 0.07159 0.07267 3.00003 A26 1.87739 0.00030 0.00047 0.02048 0.02162 1.89901 A27 3.08994 -0.00043 0.00593 -0.02633 -0.02099 3.06895 D1 0.10828 0.00040 0.01389 0.00031 0.01391 0.12220 D2 3.03578 0.00012 0.00594 -0.00045 0.00534 3.04111 D3 -2.82164 0.00004 0.00715 -0.00429 0.00243 -2.81921 D4 0.10585 -0.00024 -0.00081 -0.00506 -0.00615 0.09970 D5 -1.84495 -0.00024 0.00198 -0.02975 -0.02785 -1.87281 D6 0.38958 -0.00010 -0.00135 -0.03111 -0.03217 0.35741 D7 -0.03993 -0.00041 -0.00958 -0.00462 -0.01426 -0.05419 D8 3.12630 -0.00122 -0.00102 -0.05302 -0.05568 3.07062 D9 2.89255 -0.00012 -0.00401 0.00045 -0.00333 2.88922 D10 -0.22441 -0.00094 0.00455 -0.04795 -0.04475 -0.26916 D11 1.00170 -0.00012 -0.00313 -0.02995 -0.03289 0.96881 D12 -0.05709 -0.00010 -0.00700 0.00334 -0.00345 -0.06054 D13 3.08449 -0.00016 -0.00561 -0.00422 -0.00985 3.07464 D14 -2.97119 0.00015 0.00144 0.00232 0.00374 -2.96746 D15 0.17039 0.00009 0.00283 -0.00524 -0.00267 0.16772 D16 -0.06307 -0.00020 -0.00510 -0.00373 -0.00896 -0.07204 D17 -2.97096 -0.00026 -0.00220 -0.01127 -0.01411 -2.98508 D18 3.07853 -0.00014 -0.00648 0.00382 -0.00255 3.07598 D19 0.17064 -0.00020 -0.00359 -0.00372 -0.00770 0.16294 D20 0.12791 0.00025 0.00971 -0.00032 0.00944 0.13735 D21 -2.82725 0.00030 0.00686 0.00636 0.01301 -2.81425 D22 3.04905 0.00036 0.00705 0.00636 0.01397 3.06303 D23 0.09389 0.00040 0.00420 0.01304 0.01755 0.11143 D24 -2.79896 -0.00045 -0.00733 -0.03664 -0.04593 -2.84489 D25 0.14817 -0.00056 -0.00294 -0.04801 -0.05247 0.09570 D26 -0.07837 0.00003 -0.00237 0.00434 0.00203 -0.07635 D27 1.51853 0.00008 -0.01000 0.03524 0.02522 1.54375 D28 2.87646 0.00006 0.00023 0.00002 0.00067 2.87713 D29 -1.80982 0.00011 -0.00741 0.03092 0.02386 -1.78596 D30 0.02462 -0.00069 -0.00827 -0.04234 -0.05094 -0.02632 D31 -2.10947 -0.00030 -0.00341 -0.04335 -0.04607 -2.15554 D32 2.13773 0.00043 -0.00729 0.00776 -0.00040 2.13733 D33 -2.19604 0.00043 0.00244 0.04679 0.05035 -2.14569 D34 2.64043 0.00020 0.00757 0.02864 0.03639 2.67682 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.187699 0.001800 NO RMS Displacement 0.039303 0.001200 NO Predicted change in Energy=-4.406268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:42:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874531 -0.905457 -0.731259 2 6 0 0.373092 -0.512936 0.562485 3 6 0 1.190978 0.267299 1.412356 4 6 0 2.508663 0.599053 1.036712 5 6 0 3.036753 0.049606 -0.193454 6 7 0 2.164101 -0.607979 -0.965333 7 1 0 0.795566 0.620807 2.365668 8 1 0 0.215592 -1.239864 -1.533201 9 1 0 -0.692844 -0.652956 0.746553 10 1 0 3.215947 1.073388 1.717176 11 1 0 4.108432 0.009955 -0.395524 12 1 0 1.194497 1.619577 -2.519211 13 1 0 0.678052 2.077602 -2.794351 14 1 0 2.621551 -1.001420 -2.022337 15 1 0 3.072043 -1.373293 -2.775290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441973 0.000000 3 C 2.463854 1.414208 0.000000 4 C 2.838954 2.453991 1.409774 0.000000 5 C 2.424167 2.825419 2.456196 1.447093 0.000000 6 N 1.343978 2.356051 2.714127 2.363013 1.337811 7 H 3.453502 2.171480 1.090928 2.168248 3.449390 8 H 1.090477 2.223765 3.449525 3.904388 3.378847 9 H 2.168951 1.090736 2.199761 3.449835 3.909872 10 H 3.923378 3.454209 2.200726 1.090081 2.175028 11 H 3.377694 3.891525 3.441830 2.226566 1.091284 12 H 3.110458 3.836557 4.157630 3.925951 3.356764 13 H 3.632299 4.251145 4.608326 4.496030 4.054739 14 H 2.174436 3.460562 3.931068 3.454278 2.149852 15 H 3.037432 4.377819 4.875072 4.328846 2.948180 6 7 8 9 10 6 N 0.000000 7 H 3.805045 0.000000 8 H 2.125663 4.358858 0.000000 9 H 3.330873 2.541529 2.523290 0.000000 10 H 3.336050 2.546294 4.991815 4.381897 0.000000 11 H 2.118241 4.355732 4.243886 4.979563 2.528027 12 H 2.883865 5.001872 3.179131 4.403598 4.725628 13 H 3.572953 5.363008 3.579099 4.676890 5.272877 14 H 1.217092 5.021994 2.466729 4.332827 4.317649 15 H 2.164719 5.965587 3.117676 5.205443 5.117539 11 12 13 14 15 11 H 0.000000 12 H 3.948664 0.000000 13 H 4.668730 0.743105 0.000000 14 H 2.424915 3.025391 3.722039 0.000000 15 H 2.941218 3.542319 4.200028 0.952980 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6005557 3.9411763 2.5387025 Leave Link 202 at Sun Jun 1 18:42:13 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.6741371644 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:42:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6129. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:42:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:42:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.039255772435 Leave Link 401 at Sun Jun 1 18:42:22 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.692176631480 DIIS: error= 1.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.692176631480 IErMin= 1 ErrMin= 1.51D-03 ErrMax= 1.51D-03 EMaxC= 1.00D-01 BMatC= 3.40D-04 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.83D-04 MaxDP=5.70D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -249.692515526067 Delta-E= -0.000338894587 Rises=F Damp=T DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.692515526067 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 3.40D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.308D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.304D+00 0.130D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.94D-04 MaxDP=4.90D-03 DE=-3.39D-04 OVMax= 6.69D-03 Cycle 3 Pass 0 IDiag 1: E= -249.692772439139 Delta-E= -0.000256913072 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.692772439139 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.543D+00 0.101D+01 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+00 0.208D+00 0.904D+00 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=1.02D-02 DE=-2.57D-04 OVMax= 1.09D-02 Cycle 4 Pass 0 IDiag 1: E= -249.692382615579 Delta-E= 0.000389823560 Rises=F Damp=F DIIS: error= 2.98D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -249.692772439139 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 2.98D-03 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.00D-04 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.340D+00 0.619D+00 0.582D+00 0.139D+00 Coeff-En: 0.000D+00 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.526D-01 0.959D-01 0.702D+00 0.255D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=6.00D-03 DE= 3.90D-04 OVMax= 1.29D-02 Cycle 5 Pass 0 IDiag 1: E= -249.692876966269 Delta-E= -0.000494350690 Rises=F Damp=F DIIS: error= 6.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.692876966269 IErMin= 5 ErrMin= 6.64D-04 ErrMax= 6.64D-04 EMaxC= 1.00D-01 BMatC= 2.73D-05 BMatP= 1.00D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.64D-03 Coeff-Com: -0.498D-01 0.646D-01 0.500D+00 0.207D+00 0.278D+00 Coeff-En: 0.000D+00 0.000D+00 0.239D+00 0.000D+00 0.761D+00 Coeff: -0.495D-01 0.642D-01 0.499D+00 0.205D+00 0.281D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.26D-03 DE=-4.94D-04 OVMax= 5.22D-03 Cycle 6 Pass 0 IDiag 1: E= -249.692925608572 Delta-E= -0.000048642303 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.692925608572 IErMin= 6 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-01-0.510D-01 0.225D+00 0.104D+00 0.184D+00 0.518D+00 Coeff: 0.196D-01-0.510D-01 0.225D+00 0.104D+00 0.184D+00 0.518D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.18D-04 DE=-4.86D-05 OVMax= 2.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.692915518550 Delta-E= 0.000010090021 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.692915518550 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.18D-04 DE= 1.01D-05 OVMax= 2.03D-04 Cycle 8 Pass 1 IDiag 1: E= -249.692915510693 Delta-E= 0.000000007858 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.692915518550 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 4.93D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D+00 0.424D+00 Coeff: 0.576D+00 0.424D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=7.88D-05 DE= 7.86D-09 OVMax= 1.99D-04 Cycle 9 Pass 1 IDiag 1: E= -249.692915564307 Delta-E= -0.000000053614 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.692915564307 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-03 0.294D+00 0.705D+00 Coeff: 0.911D-03 0.294D+00 0.705D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.38D-05 DE=-5.36D-08 OVMax= 7.12D-05 Cycle 10 Pass 1 IDiag 1: E= -249.692915575421 Delta-E= -0.000000011115 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.692915575421 IErMin= 4 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 8.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.183D+00 0.469D+00 0.366D+00 Coeff: -0.172D-01 0.183D+00 0.469D+00 0.366D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=9.51D-06 DE=-1.11D-08 OVMax= 3.35D-05 Cycle 11 Pass 1 IDiag 1: E= -249.692915575894 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.692915575894 IErMin= 5 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.793D-01 0.220D+00 0.328D+00 0.385D+00 Coeff: -0.131D-01 0.793D-01 0.220D+00 0.328D+00 0.385D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=6.42D-06 DE=-4.73D-10 OVMax= 3.23D-05 Cycle 12 Pass 1 IDiag 1: E= -249.692915576368 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.692915576368 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.314D-01 0.946D-01 0.148D+00 0.324D+00 0.409D+00 Coeff: -0.725D-02 0.314D-01 0.946D-01 0.148D+00 0.324D+00 0.409D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.98D-06 DE=-4.74D-10 OVMax= 6.39D-06 Cycle 13 Pass 1 IDiag 1: E= -249.692915576449 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.692915576449 IErMin= 7 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 5.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.917D-02-0.189D-01-0.496D-01 0.130D+00 0.819D-01 Coeff-Com: 0.866D+00 Coeff: 0.496D-03-0.917D-02-0.189D-01-0.496D-01 0.130D+00 0.819D-01 Coeff: 0.866D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=8.98D-07 DE=-8.14D-11 OVMax= 5.48D-06 Cycle 14 Pass 1 IDiag 1: E= -249.692915576466 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.692915576466 IErMin= 8 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.106D-01-0.262D-01-0.633D-01 0.436D-01-0.545D-01 Coeff-Com: 0.578D+00 0.531D+00 Coeff: 0.145D-02-0.106D-01-0.262D-01-0.633D-01 0.436D-01-0.545D-01 Coeff: 0.578D+00 0.531D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=3.36D-07 DE=-1.75D-11 OVMax= 3.03D-06 Cycle 15 Pass 1 IDiag 1: E= -249.692915576473 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.692915576473 IErMin= 9 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.162D-02-0.503D-02-0.937D-02-0.197D-01-0.509D-01 Coeff-Com: -0.638D-02 0.134D+00 0.959D+00 Coeff: 0.438D-03-0.162D-02-0.503D-02-0.937D-02-0.197D-01-0.509D-01 Coeff: -0.638D-02 0.134D+00 0.959D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.70D-07 DE=-6.99D-12 OVMax= 1.76D-06 Cycle 16 Pass 1 IDiag 1: E= -249.692915576472 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.59D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -249.692915576473 IErMin=10 ErrMin= 9.59D-09 ErrMax= 9.59D-09 EMaxC= 1.00D-01 BMatC= 9.76D-15 BMatP= 3.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-04 0.271D-03 0.221D-03 0.115D-02-0.130D-01-0.175D-01 Coeff-Com: -0.458D-01 0.262D-01 0.419D+00 0.630D+00 Coeff: 0.640D-04 0.271D-03 0.221D-03 0.115D-02-0.130D-01-0.175D-01 Coeff: -0.458D-01 0.262D-01 0.419D+00 0.630D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=4.84D-08 DE= 1.14D-12 OVMax= 3.98D-07 SCF Done: E(RB+HF-LYP) = -249.692915576 A.U. after 16 cycles Convg = 0.5180D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481775599442D+02 PE=-1.024695175664D+03 EE= 2.941505629790D+02 Leave Link 502 at Sun Jun 1 18:42:40 2008, MaxMem= 62914560 cpu: 35.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6129. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:42:42 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:42:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:42:49 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.19451535D+00-1.37629792D+00-1.35224011D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002900423 0.000933168 0.001281612 2 6 -0.000470243 0.001031204 0.002033825 3 6 -0.000142014 -0.000198070 -0.001248474 4 6 0.000538112 -0.001056165 -0.001483904 5 6 -0.000303734 0.004164062 0.006609827 6 7 -0.001661701 -0.003452459 -0.005301924 7 1 0.000017473 -0.000339837 0.000311857 8 1 0.000233263 0.000551455 -0.000087845 9 1 0.000092980 0.000018126 -0.000276325 10 1 -0.000102608 0.000061290 -0.000067814 11 1 -0.000529307 0.000137969 0.000738934 12 1 0.000711186 -0.000883055 0.000680842 13 1 -0.000946609 0.001066166 -0.000817248 14 1 0.000536720 -0.001745011 -0.000483572 15 1 -0.000873941 -0.000288843 -0.001889791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609827 RMS 0.001760356 Leave Link 716 at Sun Jun 1 18:42:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003978916 RMS 0.000866319 Search for a local minimum. Step number 30 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 Trust test= 5.57D-01 RLast= 3.25D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00199 0.00281 0.00319 0.00755 0.01292 Eigenvalues --- 0.01654 0.01801 0.01938 0.01974 0.02453 Eigenvalues --- 0.02563 0.02717 0.03542 0.04745 0.06542 Eigenvalues --- 0.07210 0.09701 0.11705 0.12816 0.13977 Eigenvalues --- 0.15130 0.15991 0.16348 0.19533 0.21004 Eigenvalues --- 0.24065 0.33996 0.35179 0.35206 0.35250 Eigenvalues --- 0.35330 0.35594 0.37174 0.38715 0.39693 Eigenvalues --- 0.44460 0.45376 0.55194 0.657191000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.75898068D-04. Quartic linear search produced a step of -0.27907. Iteration 1 RMS(Cart)= 0.03145628 RMS(Int)= 0.00118857 Iteration 2 RMS(Cart)= 0.00101018 RMS(Int)= 0.00065948 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00065947 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72494 0.00108 0.00008 -0.00111 -0.00097 2.72396 R2 2.53975 -0.00169 -0.00010 0.00592 0.00617 2.54592 R3 2.06070 -0.00025 -0.00006 -0.00105 -0.00111 2.05959 R4 5.87791 -0.00001 -0.04607 0.09339 0.04698 5.92490 R5 2.67247 -0.00169 -0.00170 0.00205 0.00018 2.67265 R6 2.06119 -0.00014 0.00006 -0.00138 -0.00132 2.05987 R7 2.66409 -0.00081 -0.00101 0.00395 0.00273 2.66682 R8 2.06155 0.00016 0.00016 -0.00063 -0.00048 2.06108 R9 2.73461 -0.00187 -0.00103 -0.01107 -0.01208 2.72253 R10 2.05995 -0.00008 0.00021 -0.00139 -0.00117 2.05878 R11 2.52810 0.00209 0.00171 0.01434 0.01605 2.54415 R12 2.06223 -0.00066 -0.00050 0.00039 -0.00011 2.06211 R13 4.06263 0.00398 0.03223 0.00329 0.03540 4.09803 R14 5.44971 0.00028 -0.04427 0.21178 0.16780 5.61751 R15 2.29997 -0.00070 0.01677 -0.06573 -0.04860 2.25137 R16 1.40426 0.00162 0.00034 0.00262 0.00296 1.40722 R17 1.80087 0.00119 -0.01028 0.04873 0.03845 1.83932 A1 2.01493 0.00161 0.00253 0.01358 0.01615 2.03108 A2 2.13312 -0.00061 -0.00104 -0.00811 -0.00939 2.12373 A3 2.11718 -0.00098 -0.00204 0.00159 -0.00077 2.11641 A4 1.45894 -0.00066 0.00476 -0.01589 -0.01117 1.44777 A5 2.08087 -0.00025 0.00043 -0.00635 -0.00589 2.07498 A6 2.04463 0.00010 -0.00198 0.00933 0.00744 2.05207 A7 2.13483 0.00015 0.00198 -0.00377 -0.00186 2.13297 A8 2.10628 -0.00025 -0.00138 -0.00020 -0.00172 2.10457 A9 2.08783 0.00005 0.00117 -0.00220 -0.00096 2.08687 A10 2.08905 0.00020 0.00022 0.00240 0.00269 2.09175 A11 2.06947 0.00043 0.00174 0.00151 0.00328 2.07275 A12 2.14423 -0.00018 -0.00054 -0.00246 -0.00288 2.14135 A13 2.04777 -0.00021 -0.00144 0.00309 0.00154 2.04931 A14 2.02536 0.00131 0.00116 0.00907 0.01043 2.03578 A15 2.12890 -0.00086 -0.00316 -0.00043 -0.00389 2.12502 A16 2.11284 -0.00044 0.00212 -0.00719 -0.00504 2.10779 A17 1.58517 0.00085 0.00747 0.01999 0.02716 1.61233 A18 2.25777 -0.00283 -0.00392 -0.02066 -0.02506 2.23272 A19 2.02678 0.00071 -0.00915 -0.01362 -0.02366 2.00312 A20 1.72189 0.00004 -0.00287 0.01450 0.01112 1.73301 A21 1.47878 0.00013 -0.00489 0.00489 -0.00040 1.47838 A22 2.26751 0.00025 -0.00477 0.01197 0.00746 2.27497 A23 2.71230 -0.00002 -0.00124 0.00554 0.00391 2.71621 A24 2.45218 0.00120 -0.00607 0.05252 0.04486 2.49703 A25 3.00003 0.00066 -0.02028 0.06117 0.03761 3.03763 A26 1.89901 0.00011 -0.00603 -0.00787 -0.01404 1.88498 A27 3.06895 -0.00022 0.00586 0.00683 0.01184 3.08079 D1 0.12220 -0.00006 -0.00388 0.02816 0.02438 0.14657 D2 3.04111 -0.00002 -0.00149 0.02396 0.02269 3.06380 D3 -2.81921 -0.00005 -0.00068 -0.01108 -0.01210 -2.83131 D4 0.09970 -0.00001 0.00172 -0.01528 -0.01379 0.08592 D5 -1.87281 -0.00003 0.00777 -0.02363 -0.01570 -1.88850 D6 0.35741 0.00037 0.00898 -0.02902 -0.01988 0.33752 D7 -0.05419 -0.00011 0.00398 -0.03603 -0.03196 -0.08615 D8 3.07062 -0.00026 0.01554 -0.00441 0.00932 3.07994 D9 2.88922 -0.00008 0.00093 0.00159 0.00326 2.89248 D10 -0.26916 -0.00022 0.01249 0.03321 0.04454 -0.22462 D11 0.96881 -0.00015 0.00918 -0.01606 -0.00689 0.96191 D12 -0.06054 0.00020 0.00096 -0.00592 -0.00461 -0.06515 D13 3.07464 0.00025 0.00275 -0.00379 -0.00103 3.07360 D14 -2.96746 0.00016 -0.00104 -0.00319 -0.00404 -2.97150 D15 0.16772 0.00022 0.00074 -0.00107 -0.00046 0.16726 D16 -0.07204 -0.00001 0.00250 -0.01227 -0.00991 -0.08194 D17 -2.98508 -0.00018 0.00394 -0.02373 -0.02041 -3.00548 D18 3.07598 -0.00007 0.00071 -0.01437 -0.01348 3.06249 D19 0.16294 -0.00024 0.00215 -0.02584 -0.02399 0.13895 D20 0.13735 -0.00004 -0.00263 0.00893 0.00617 0.14352 D21 -2.81425 -0.00010 -0.00363 0.00117 -0.00233 -2.81658 D22 3.06303 0.00012 -0.00390 0.01904 0.01552 3.07855 D23 0.11143 0.00006 -0.00490 0.01128 0.00702 0.11845 D24 -2.84489 -0.00033 0.01282 -0.09670 -0.08583 -2.93072 D25 0.09570 -0.00030 0.01464 -0.07608 -0.06293 0.03277 D26 -0.07635 0.00020 -0.00057 0.01716 0.01648 -0.05987 D27 1.54375 -0.00010 -0.00704 -0.03039 -0.03706 1.50669 D28 2.87713 0.00021 -0.00019 0.02561 0.02501 2.90214 D29 -1.78596 -0.00009 -0.00666 -0.02193 -0.02853 -1.81449 D30 -0.02632 -0.00034 0.01422 -0.06920 -0.05310 -0.07942 D31 -2.15554 0.00101 0.01286 -0.02419 -0.01097 -2.16651 D32 2.13733 -0.00115 0.00011 -0.05943 -0.05982 2.07751 D33 -2.14569 0.00019 -0.01405 0.01186 -0.00172 -2.14741 D34 2.67682 0.00005 -0.01015 0.05514 0.04501 2.72183 Item Value Threshold Converged? Maximum Force 0.003979 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.102114 0.001800 NO RMS Displacement 0.032001 0.001200 NO Predicted change in Energy=-3.648686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:42:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899149 -0.894572 -0.735447 2 6 0 0.379807 -0.507248 0.552213 3 6 0 1.191963 0.269349 1.411027 4 6 0 2.516826 0.592741 1.048127 5 6 0 3.060012 0.033013 -0.163180 6 7 0 2.201190 -0.630882 -0.959548 7 1 0 0.787612 0.622457 2.360442 8 1 0 0.244686 -1.234649 -1.537873 9 1 0 -0.687433 -0.643105 0.727496 10 1 0 3.211673 1.080238 1.731103 11 1 0 4.135121 -0.006772 -0.345729 12 1 0 1.150245 1.654746 -2.543254 13 1 0 0.624015 2.102125 -2.821586 14 1 0 2.616771 -1.021551 -2.005513 15 1 0 3.025316 -1.392506 -2.807289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441460 0.000000 3 C 2.459228 1.414305 0.000000 4 C 2.830215 2.454130 1.411219 0.000000 5 C 2.420173 2.826158 2.454300 1.440698 0.000000 6 N 1.347243 2.370262 2.729208 2.372265 1.346304 7 H 3.449398 2.170766 1.090676 2.170998 3.446725 8 H 1.089890 2.217168 3.443160 3.897355 3.379765 9 H 2.172713 1.090038 2.198162 3.449260 3.910727 10 H 3.915547 3.453889 2.199822 1.089459 2.169790 11 H 3.378104 3.893477 3.438694 2.218363 1.091223 12 H 3.135321 3.853532 4.190155 3.986654 3.455717 13 H 3.661676 4.272117 4.647219 4.564609 4.157214 14 H 2.139957 3.436638 3.920362 3.455524 2.168585 15 H 3.010159 4.366768 4.890515 4.366235 3.004101 6 7 8 9 10 6 N 0.000000 7 H 3.819868 0.000000 8 H 2.127652 4.352065 0.000000 9 H 3.345207 2.538487 2.520053 0.000000 10 H 3.344938 2.545918 4.984768 4.379516 0.000000 11 H 2.122823 4.350300 4.250221 4.981342 2.519441 12 H 2.972659 5.024276 3.190522 4.399430 4.780132 13 H 3.663877 5.391623 3.595257 4.674631 5.335466 14 H 1.191374 5.011002 2.427115 4.304686 4.328247 15 H 2.161806 5.981040 3.060759 5.180813 5.171672 11 12 13 14 15 11 H 0.000000 12 H 4.061926 0.000000 13 H 4.785936 0.744671 0.000000 14 H 2.467802 3.098778 3.793996 0.000000 15 H 3.034997 3.587667 4.240153 0.973326 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5654865 3.9074223 2.5346530 Leave Link 202 at Sun Jun 1 18:42:54 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3648572163 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:42:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6126. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:42:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:42:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.043919351818 Leave Link 401 at Sun Jun 1 18:43:00 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.691956789463 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.691956789463 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 4.65D-04 BMatP= 4.65D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 GapD= 0.056 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.23D-04 MaxDP=8.50D-03 OVMax= 1.53D-02 Cycle 2 Pass 0 IDiag 1: E= -249.692461229679 Delta-E= -0.000504440215 Rises=F Damp=T DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.692461229679 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 4.65D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.616D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.609D+00 0.161D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.13D-02 DE=-5.04D-04 OVMax= 5.71D-02 Cycle 3 Pass 0 IDiag 1: E= -249.690887690079 Delta-E= 0.001573539599 Rises=F Damp=F DIIS: error= 6.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.692461229679 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 6.07D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.46D-04 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: -0.743D+00 0.152D+01 0.219D+00 Coeff-En: 0.000D+00 0.859D+00 0.141D+00 Coeff: -0.845D-01 0.934D+00 0.150D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=9.97D-03 DE= 1.57D-03 OVMax= 5.17D-02 Cycle 4 Pass 0 IDiag 1: E= -249.693033866374 Delta-E= -0.002146176295 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693033866374 IErMin= 4 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 4.54D-05 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.326D+00 0.580D+00 0.178D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.662D-01 0.934D+00 Coeff: -0.322D+00 0.574D+00 0.177D+00 0.572D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=2.48D-03 DE=-2.15D-03 OVMax= 1.14D-02 Cycle 5 Pass 0 IDiag 1: E= -249.693103177025 Delta-E= -0.000069310650 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693103177025 IErMin= 5 ErrMin= 4.04D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 4.54D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.837D-01 0.134D+00 0.351D-01 0.301D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.180D+00 0.820D+00 Coeff: -0.833D-01 0.134D+00 0.349D-01 0.301D+00 0.614D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=4.85D-04 DE=-6.93D-05 OVMax= 1.99D-03 Cycle 6 Pass 0 IDiag 1: E= -249.693111949614 Delta-E= -0.000008772590 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693111949614 IErMin= 6 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.390D-03-0.684D-02 0.124D+00 0.371D+00 0.517D+00 Coeff: -0.562D-02 0.390D-03-0.684D-02 0.124D+00 0.371D+00 0.517D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.45D-04 DE=-8.77D-06 OVMax= 3.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.693097209320 Delta-E= 0.000014740294 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693097209320 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 9.61D-08 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.85D-06 MaxDP=1.45D-04 DE= 1.47D-05 OVMax= 1.28D-03 Cycle 8 Pass 1 IDiag 1: E= -249.693095708906 Delta-E= 0.000001500414 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.693097209320 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 9.66D-07 BMatP= 9.61D-08 IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01 Coeff-Com: 0.774D+00 0.226D+00 Coeff-En: 0.867D+00 0.133D+00 Coeff: 0.826D+00 0.174D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=2.14D-04 DE= 1.50D-06 OVMax= 1.07D-03 Cycle 9 Pass 1 IDiag 1: E= -249.693097350770 Delta-E= -0.000001641865 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.693097350770 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.408D-01 0.651D+00 Coeff: 0.308D+00 0.408D-01 0.651D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=7.01D-05 DE=-1.64D-06 OVMax= 1.47D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693097356750 Delta-E= -0.000000005980 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693097356750 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01-0.138D-01 0.522D+00 0.512D+00 Coeff: -0.199D-01-0.138D-01 0.522D+00 0.512D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.46D-05 DE=-5.98D-09 OVMax= 5.60D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693097372032 Delta-E= -0.000000015282 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693097372032 IErMin= 5 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.451D-02 0.172D+00 0.216D+00 0.632D+00 Coeff: -0.244D-01 0.451D-02 0.172D+00 0.216D+00 0.632D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=4.98D-06 DE=-1.53D-08 OVMax= 2.12D-05 Cycle 12 Pass 1 IDiag 1: E= -249.693097372648 Delta-E= -0.000000000616 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693097372648 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 4.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.131D-01 0.609D-03 0.374D-01 0.368D+00 0.592D+00 Coeff: -0.105D-01 0.131D-01 0.609D-03 0.374D-01 0.368D+00 0.592D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=2.10D-06 DE=-6.16D-10 OVMax= 1.49D-05 Cycle 13 Pass 1 IDiag 1: E= -249.693097372860 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693097372860 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 7.68D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02 0.132D-01-0.702D-01-0.523D-01-0.642D-02 0.248D+00 Coeff-Com: 0.865D+00 Coeff: 0.307D-02 0.132D-01-0.702D-01-0.523D-01-0.642D-02 0.248D+00 Coeff: 0.865D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=2.05D-06 DE=-2.12D-10 OVMax= 1.21D-05 Cycle 14 Pass 1 IDiag 1: E= -249.693097373015 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693097373015 IErMin= 8 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 7.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02 0.758D-02-0.446D-01-0.361D-01-0.433D-01 0.918D-01 Coeff-Com: 0.546D+00 0.476D+00 Coeff: 0.283D-02 0.758D-02-0.446D-01-0.361D-01-0.433D-01 0.918D-01 Coeff: 0.546D+00 0.476D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=6.93D-07 DE=-1.55D-10 OVMax= 4.47D-06 Cycle 15 Pass 1 IDiag 1: E= -249.693097373025 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693097373025 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 4.83D-13 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04-0.169D-02 0.575D-02 0.199D-02-0.714D-02-0.288D-01 Coeff-Com: -0.650D-01 0.163D+00 0.932D+00 Coeff: -0.560D-04-0.169D-02 0.575D-02 0.199D-02-0.714D-02-0.288D-01 Coeff: -0.650D-01 0.163D+00 0.932D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=4.17D-07 DE=-9.78D-12 OVMax= 3.57D-06 Cycle 16 Pass 1 IDiag 1: E= -249.693097373027 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693097373027 IErMin=10 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 5.53D-14 BMatP= 4.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03-0.159D-02 0.770D-02 0.500D-02 0.461D-02-0.151D-01 Coeff-Com: -0.920D-01-0.317D-01 0.132D+00 0.992D+00 Coeff: -0.398D-03-0.159D-02 0.770D-02 0.500D-02 0.461D-02-0.151D-01 Coeff: -0.920D-01-0.317D-01 0.132D+00 0.992D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.92D-07 DE=-2.56D-12 OVMax= 1.49D-06 Cycle 17 Pass 1 IDiag 1: E= -249.693097373027 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -249.693097373027 IErMin=11 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 9.53D-15 BMatP= 5.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03-0.711D-03 0.367D-02 0.260D-02 0.372D-02-0.388D-02 Coeff-Com: -0.454D-01-0.429D-01-0.788D-01 0.572D+00 0.590D+00 Coeff: -0.231D-03-0.711D-03 0.367D-02 0.260D-02 0.372D-02-0.388D-02 Coeff: -0.454D-01-0.429D-01-0.788D-01 0.572D+00 0.590D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=5.86D-08 DE= 5.12D-13 OVMax= 4.46D-07 SCF Done: E(RB+HF-LYP) = -249.693097373 A.U. after 17 cycles Convg = 0.5988D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481703975979D+02 PE=-1.024137499127D+03 EE= 2.939091469395D+02 Leave Link 502 at Sun Jun 1 18:43:20 2008, MaxMem= 62914560 cpu: 37.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6126. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:43:21 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:43:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:43:28 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.23537360D+00-1.41465661D+00-1.40655915D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352622 -0.001669784 0.002739669 2 6 0.001598663 0.002626563 0.001506667 3 6 -0.000847939 -0.000789830 -0.000930809 4 6 -0.001560626 -0.000336067 0.000311212 5 6 0.000532814 0.000084288 -0.001970987 6 7 -0.005092174 0.001168363 0.001348579 7 1 0.000139081 0.000175252 0.000149704 8 1 0.000544334 0.000729505 -0.000672216 9 1 -0.000089781 -0.000198219 -0.000490056 10 1 0.000298649 -0.000477860 0.000401195 11 1 -0.000526898 -0.000154888 0.000270932 12 1 0.000085633 -0.000395965 0.000415918 13 1 -0.000234056 0.000367393 -0.000386361 14 1 0.003377024 -0.000773296 -0.000352125 15 1 0.000422653 -0.000355455 -0.002341323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005092174 RMS 0.001358721 Leave Link 716 at Sun Jun 1 18:43:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003980866 RMS 0.000806773 Search for a local minimum. Step number 31 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 Trust test= 4.98D-01 RLast= 2.69D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00198 0.00269 0.00314 0.00771 0.01278 Eigenvalues --- 0.01680 0.01820 0.01964 0.01973 0.02330 Eigenvalues --- 0.02648 0.03086 0.03540 0.04885 0.06101 Eigenvalues --- 0.07413 0.10796 0.12119 0.12797 0.14161 Eigenvalues --- 0.15297 0.15989 0.16824 0.19644 0.20874 Eigenvalues --- 0.25665 0.34651 0.35195 0.35207 0.35260 Eigenvalues --- 0.35321 0.35766 0.37164 0.38620 0.39676 Eigenvalues --- 0.43361 0.45428 0.55087 0.655211000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16376807D-04. Quartic linear search produced a step of -0.31319. Iteration 1 RMS(Cart)= 0.01833001 RMS(Int)= 0.00054902 Iteration 2 RMS(Cart)= 0.00014396 RMS(Int)= 0.00024757 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00024757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72396 0.00039 0.00030 0.00173 0.00201 2.72597 R2 2.54592 -0.00128 -0.00193 -0.00205 -0.00409 2.54183 R3 2.05959 -0.00006 0.00035 0.00004 0.00039 2.05998 R4 5.92490 0.00004 -0.01471 0.05634 0.04169 5.96659 R5 2.67265 -0.00222 -0.00006 -0.00107 -0.00107 2.67158 R6 2.05987 0.00003 0.00041 -0.00034 0.00007 2.05994 R7 2.66682 -0.00097 -0.00086 0.00047 -0.00031 2.66651 R8 2.06108 0.00014 0.00015 0.00008 0.00023 2.06131 R9 2.72253 0.00083 0.00378 -0.00087 0.00292 2.72544 R10 2.05878 0.00023 0.00037 -0.00010 0.00026 2.05904 R11 2.54415 -0.00077 -0.00503 0.00270 -0.00211 2.54204 R12 2.06211 -0.00056 0.00004 -0.00045 -0.00042 2.06170 R13 4.09803 0.00003 -0.01109 0.01047 -0.00075 4.09728 R14 5.61751 -0.00008 -0.05255 0.07806 0.02546 5.64297 R15 2.25137 0.00398 0.01522 0.01824 0.03342 2.28479 R16 1.40722 0.00053 -0.00093 0.00154 0.00062 1.40784 R17 1.83932 0.00224 -0.01204 0.01489 0.00285 1.84216 A1 2.03108 0.00060 -0.00506 0.00320 -0.00184 2.02923 A2 2.12373 0.00039 0.00294 -0.00155 0.00149 2.12521 A3 2.11641 -0.00106 0.00024 -0.00089 -0.00060 2.11581 A4 1.44777 -0.00062 0.00350 -0.01869 -0.01510 1.43267 A5 2.07498 0.00049 0.00185 -0.00080 0.00104 2.07602 A6 2.05207 -0.00064 -0.00233 0.00098 -0.00138 2.05069 A7 2.13297 0.00021 0.00058 0.00022 0.00082 2.13379 A8 2.10457 -0.00070 0.00054 -0.00076 -0.00016 2.10441 A9 2.08687 0.00059 0.00030 0.00043 0.00070 2.08756 A10 2.09175 0.00011 -0.00084 0.00034 -0.00054 2.09121 A11 2.07275 0.00064 -0.00103 0.00061 -0.00042 2.07233 A12 2.14135 -0.00027 0.00090 -0.00118 -0.00035 2.14100 A13 2.04931 -0.00034 -0.00048 0.00062 0.00017 2.04948 A14 2.03578 -0.00013 -0.00327 0.00192 -0.00144 2.03435 A15 2.12502 -0.00051 0.00122 -0.00010 0.00118 2.12620 A16 2.10779 0.00059 0.00158 -0.00266 -0.00106 2.10673 A17 1.61233 -0.00102 -0.00851 -0.00839 -0.01688 1.59546 A18 2.23272 -0.00078 0.00785 -0.00423 0.00373 2.23644 A19 2.00312 0.00290 0.00741 0.01013 0.01776 2.02088 A20 1.73301 0.00012 -0.00348 0.01508 0.01167 1.74469 A21 1.47838 0.00065 0.00013 -0.00106 -0.00089 1.47749 A22 2.27497 0.00024 -0.00234 0.00670 0.00430 2.27927 A23 2.71621 0.00003 -0.00123 0.00193 0.00081 2.71702 A24 2.49703 -0.00031 -0.01405 0.01863 0.00552 2.50256 A25 3.03763 0.00038 -0.01178 0.03220 0.02156 3.05919 A26 1.88498 -0.00045 0.00440 0.00581 0.01022 1.89519 A27 3.08079 -0.00018 -0.00371 -0.00900 -0.01241 3.06839 D1 0.14657 -0.00058 -0.00763 0.00204 -0.00562 0.14096 D2 3.06380 -0.00029 -0.00711 0.00400 -0.00318 3.06062 D3 -2.83131 -0.00002 0.00379 -0.00308 0.00085 -2.83046 D4 0.08592 0.00028 0.00432 -0.00113 0.00329 0.08921 D5 -1.88850 -0.00019 0.00492 -0.02186 -0.01701 -1.90551 D6 0.33752 0.00023 0.00623 -0.01591 -0.00974 0.32778 D7 -0.08615 0.00058 0.01001 -0.00588 0.00412 -0.08203 D8 3.07994 -0.00008 -0.00292 -0.01499 -0.01728 3.06266 D9 2.89248 0.00016 -0.00102 -0.00085 -0.00210 2.89037 D10 -0.22462 -0.00050 -0.01395 -0.00996 -0.02350 -0.24812 D11 0.96191 -0.00009 0.00216 -0.01949 -0.01739 0.94453 D12 -0.06515 0.00027 0.00145 0.00142 0.00275 -0.06241 D13 3.07360 0.00029 0.00032 0.00449 0.00482 3.07842 D14 -2.97150 0.00007 0.00127 -0.00073 0.00048 -2.97101 D15 0.16726 0.00009 0.00014 0.00235 0.00255 0.16981 D16 -0.08194 0.00031 0.00310 -0.00121 0.00194 -0.08000 D17 -3.00548 0.00017 0.00639 -0.00154 0.00510 -3.00039 D18 3.06249 0.00029 0.00422 -0.00429 -0.00013 3.06236 D19 0.13895 0.00015 0.00751 -0.00462 0.00302 0.14197 D20 0.14352 -0.00042 -0.00193 -0.00184 -0.00373 0.13979 D21 -2.81658 -0.00016 0.00073 0.00362 0.00431 -2.81227 D22 3.07855 -0.00028 -0.00486 -0.00176 -0.00678 3.07177 D23 0.11845 -0.00003 -0.00220 0.00371 0.00126 0.11971 D24 -2.93072 -0.00023 0.02688 -0.04164 -0.01406 -2.94478 D25 0.03277 -0.00037 0.01971 -0.04775 -0.02743 0.00534 D26 -0.05987 0.00006 -0.00516 0.00582 0.00067 -0.05920 D27 1.50669 0.00031 0.01161 0.00967 0.02117 1.52786 D28 2.90214 -0.00032 -0.00783 0.00069 -0.00703 2.89511 D29 -1.81449 -0.00006 0.00894 0.00454 0.01347 -1.80102 D30 -0.07942 -0.00020 0.01663 -0.03434 -0.01837 -0.09778 D31 -2.16651 -0.00104 0.00344 -0.02289 -0.01959 -2.18610 D32 2.07751 0.00101 0.01873 -0.01662 0.00234 2.07985 D33 -2.14741 0.00011 0.00054 0.00140 0.00174 -2.14566 D34 2.72183 0.00002 -0.01410 0.00989 -0.00419 2.71765 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.092982 0.001800 NO RMS Displacement 0.018418 0.001200 NO Predicted change in Energy=-1.559121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:43:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891500 -0.888081 -0.729011 2 6 0 0.377773 -0.506392 0.563763 3 6 0 1.194264 0.262053 1.424860 4 6 0 2.517804 0.586484 1.058718 5 6 0 3.054127 0.036651 -0.161980 6 7 0 2.190044 -0.620796 -0.956120 7 1 0 0.795682 0.606881 2.379879 8 1 0 0.234065 -1.220699 -1.532414 9 1 0 -0.689066 -0.642433 0.741554 10 1 0 3.217574 1.063539 1.744258 11 1 0 4.127909 -0.007738 -0.349889 12 1 0 1.145600 1.656861 -2.580434 13 1 0 0.621304 2.099386 -2.870790 14 1 0 2.633104 -1.019988 -2.007864 15 1 0 3.045267 -1.382345 -2.813542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442521 0.000000 3 C 2.460414 1.413737 0.000000 4 C 2.831110 2.453384 1.411054 0.000000 5 C 2.419423 2.825680 2.455189 1.442242 0.000000 6 N 1.345079 2.368007 2.727648 2.371608 1.345189 7 H 3.450984 2.170784 1.090796 2.170619 3.447721 8 H 1.090097 2.219199 3.444707 3.898120 3.378131 9 H 2.172808 1.090074 2.198166 3.448891 3.910117 10 H 3.916184 3.452929 2.199586 1.089598 2.171395 11 H 3.375363 3.891906 3.439301 2.220295 1.091003 12 H 3.157382 3.892968 4.241490 4.033866 3.480873 13 H 3.685809 4.318049 4.707089 4.618075 4.184634 14 H 2.164728 3.458839 3.936685 3.463809 2.168187 15 H 3.037807 4.391925 4.908595 4.375946 3.007392 6 7 8 9 10 6 N 0.000000 7 H 3.818419 0.000000 8 H 2.125524 4.354480 0.000000 9 H 3.342430 2.539561 2.521407 0.000000 10 H 3.344374 2.545213 4.985544 4.379223 0.000000 11 H 2.121008 4.351221 4.246370 4.979692 2.522260 12 H 2.986131 5.082284 3.195246 4.437156 4.831984 13 H 3.677812 5.461457 3.600580 4.720558 5.395579 14 H 1.209059 5.027436 2.453920 4.328817 4.331410 15 H 2.182058 5.999106 3.093585 5.208782 5.175478 11 12 13 14 15 11 H 0.000000 12 H 4.079263 0.000000 13 H 4.805330 0.744998 0.000000 14 H 2.451117 3.115449 3.810837 0.000000 15 H 3.021795 3.591635 4.242797 0.974832 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5652476 3.8859392 2.5259602 Leave Link 202 at Sun Jun 1 18:43:34 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.1933332124 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:43:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6121. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:43:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:43:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.042485128565 Leave Link 401 at Sun Jun 1 18:43:40 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693069919727 DIIS: error= 8.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693069919727 IErMin= 1 ErrMin= 8.32D-04 ErrMax= 8.32D-04 EMaxC= 1.00D-01 BMatC= 9.57D-05 BMatP= 9.57D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.56D-04 MaxDP=3.41D-03 OVMax= 5.65D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693264437173 Delta-E= -0.000194517445 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693264437173 IErMin= 2 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 9.57D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: 0.208D+00 0.792D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.207D+00 0.793D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=3.41D-03 DE=-1.95D-04 OVMax= 3.38D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693240063681 Delta-E= 0.000024373491 Rises=F Damp=F DIIS: error= 8.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693264437173 IErMin= 2 ErrMin= 5.42D-04 ErrMax= 8.89D-04 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 2.51D-01 WtEn= 7.49D-01 Coeff-Com: -0.402D-01 0.618D+00 0.422D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.101D-01 0.627D+00 0.383D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=2.32D-03 DE= 2.44D-05 OVMax= 4.32D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693282273314 Delta-E= -0.000042209633 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693282273314 IErMin= 4 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.284D-01 0.444D+00 0.311D+00 0.273D+00 Coeff-En: 0.000D+00 0.162D+00 0.897D-01 0.748D+00 Coeff: -0.283D-01 0.443D+00 0.311D+00 0.275D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=6.52D-04 DE=-4.22D-05 OVMax= 3.47D-03 Cycle 5 Pass 0 IDiag 1: E= -249.693289607442 Delta-E= -0.000007334128 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693289607442 IErMin= 5 ErrMin= 9.46D-05 ErrMax= 9.46D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.139D+00 0.927D-01 0.232D+00 0.550D+00 Coeff: -0.137D-01 0.139D+00 0.927D-01 0.232D+00 0.550D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.40D-04 DE=-7.33D-06 OVMax= 6.89D-04 Cycle 6 Pass 0 IDiag 1: E= -249.693290257923 Delta-E= -0.000000650481 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693290257923 IErMin= 6 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-02 0.406D-01 0.238D-01 0.141D+00 0.342D+00 0.459D+00 Coeff: -0.547D-02 0.406D-01 0.238D-01 0.141D+00 0.342D+00 0.459D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.74D-05 DE=-6.50D-07 OVMax= 1.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -249.693277728236 Delta-E= 0.000012529688 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693277728236 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.74D-05 DE= 1.25D-05 OVMax= 3.90D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693277676165 Delta-E= 0.000000052070 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.693277728236 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D+00 0.338D+00 Coeff: 0.662D+00 0.338D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=9.54D-06 MaxDP=1.11D-04 DE= 5.21D-08 OVMax= 4.90D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693277719751 Delta-E= -0.000000043586 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -249.693277728236 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00 0.397D+00 0.490D+00 Coeff: 0.112D+00 0.397D+00 0.490D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=5.41D-05 DE=-4.36D-08 OVMax= 2.64D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693277766742 Delta-E= -0.000000046991 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693277766742 IErMin= 4 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.273D+00 0.390D+00 0.363D+00 Coeff: -0.260D-01 0.273D+00 0.390D+00 0.363D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.60D-05 DE=-4.70D-08 OVMax= 5.45D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693277775737 Delta-E= -0.000000008995 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693277775737 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.105D+00 0.131D+00 0.164D+00 0.613D+00 Coeff: -0.135D-01 0.105D+00 0.131D+00 0.164D+00 0.613D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=3.38D-06 DE=-9.00D-09 OVMax= 2.03D-05 Cycle 12 Pass 1 IDiag 1: E= -249.693277775937 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693277775937 IErMin= 6 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 8.46D-12 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.451D-01 0.588D-01 0.747D-01 0.342D+00 0.486D+00 Coeff: -0.674D-02 0.451D-01 0.588D-01 0.747D-01 0.342D+00 0.486D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=8.11D-07 DE=-2.00D-10 OVMax= 6.38D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693277775964 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693277775964 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 7.54D-13 BMatP= 8.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-03-0.775D-02-0.649D-02-0.827D-02-0.167D-01 0.218D+00 Coeff-Com: 0.821D+00 Coeff: 0.292D-03-0.775D-02-0.649D-02-0.827D-02-0.167D-01 0.218D+00 Coeff: 0.821D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=8.68D-07 DE=-2.73D-11 OVMax= 6.91D-06 Cycle 14 Pass 1 IDiag 1: E= -249.693277775975 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693277775975 IErMin= 8 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 7.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.110D-01-0.126D-01-0.161D-01-0.780D-01 0.183D-01 Coeff-Com: 0.377D+00 0.721D+00 Coeff: 0.119D-02-0.110D-01-0.126D-01-0.161D-01-0.780D-01 0.183D-01 Coeff: 0.377D+00 0.721D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=4.77D-07 DE=-1.09D-11 OVMax= 3.85D-06 Cycle 15 Pass 1 IDiag 1: E= -249.693277775977 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693277775977 IErMin= 9 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03-0.281D-02-0.441D-02-0.550D-02-0.455D-01-0.767D-01 Coeff-Com: -0.130D+00 0.514D+00 0.750D+00 Coeff: 0.533D-03-0.281D-02-0.441D-02-0.550D-02-0.455D-01-0.767D-01 Coeff: -0.130D+00 0.514D+00 0.750D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=3.63D-07 DE=-1.99D-12 OVMax= 2.81D-06 Cycle 16 Pass 1 IDiag 1: E= -249.693277775979 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.72D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693277775979 IErMin=10 ErrMin= 6.72D-09 ErrMax= 6.72D-09 EMaxC= 1.00D-01 BMatC= 1.78D-15 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04 0.711D-03 0.580D-03 0.850D-03 0.602D-03-0.994D-02 Coeff-Com: -0.484D-01 0.532D-02 0.604D-01 0.990D+00 Coeff: -0.485D-04 0.711D-03 0.580D-03 0.850D-03 0.602D-03-0.994D-02 Coeff: -0.484D-01 0.532D-02 0.604D-01 0.990D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=7.28D-08 DE=-1.82D-12 OVMax= 5.88D-07 SCF Done: E(RB+HF-LYP) = -249.693277776 A.U. after 16 cycles Convg = 0.7272D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481599487669D+02 PE=-1.023787602361D+03 EE= 2.937410426062D+02 Leave Link 502 at Sun Jun 1 18:43:59 2008, MaxMem= 62914560 cpu: 34.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6121. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:44:01 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:44:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:44:07 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.22702809D+00-1.40420408D+00-1.36166805D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001390428 -0.001768959 0.001419949 2 6 0.001169470 0.002013160 0.001667760 3 6 -0.000381856 -0.000635625 -0.000984160 4 6 -0.001302184 -0.000158931 0.000067902 5 6 -0.000170634 0.000201178 -0.000530032 6 7 -0.001260481 0.000104541 -0.001442976 7 1 0.000065563 0.000147478 0.000105626 8 1 0.000330474 0.000828179 -0.000524193 9 1 -0.000144711 -0.000101546 -0.000515676 10 1 0.000281711 -0.000350618 0.000240406 11 1 -0.000360729 0.000043421 0.000448787 12 1 -0.000063257 -0.000293293 0.000353937 13 1 -0.000076512 0.000221291 -0.000290681 14 1 0.001185060 -0.000577740 0.000345562 15 1 -0.000662343 0.000327463 -0.000362212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013160 RMS 0.000780941 Leave Link 716 at Sun Jun 1 18:44:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001789388 RMS 0.000390249 Search for a local minimum. Step number 32 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 Trust test= 1.16D+00 RLast= 9.73D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00180 0.00260 0.00298 0.00826 0.01369 Eigenvalues --- 0.01697 0.01905 0.01963 0.02017 0.02161 Eigenvalues --- 0.02622 0.03051 0.03541 0.04627 0.05871 Eigenvalues --- 0.07425 0.10569 0.12398 0.12923 0.14134 Eigenvalues --- 0.15215 0.16014 0.16184 0.19214 0.20829 Eigenvalues --- 0.24675 0.35155 0.35170 0.35238 0.35260 Eigenvalues --- 0.35331 0.36317 0.37054 0.38609 0.39826 Eigenvalues --- 0.43395 0.45617 0.56271 0.623541000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07587203D-04. Quartic linear search produced a step of 0.21427. Iteration 1 RMS(Cart)= 0.01400878 RMS(Int)= 0.00079423 Iteration 2 RMS(Cart)= 0.00035071 RMS(Int)= 0.00015233 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00015232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72597 0.00057 0.00043 -0.00188 -0.00143 2.72454 R2 2.54183 -0.00105 -0.00088 0.00094 0.00011 2.54194 R3 2.05998 -0.00007 0.00008 -0.00029 -0.00021 2.05977 R4 5.96659 -0.00006 0.00893 0.02622 0.03513 6.00171 R5 2.67158 -0.00179 -0.00023 -0.00390 -0.00416 2.66741 R6 2.05994 0.00007 0.00001 -0.00012 -0.00010 2.05984 R7 2.66651 -0.00102 -0.00007 -0.00135 -0.00147 2.66504 R8 2.06131 0.00011 0.00005 0.00017 0.00022 2.06152 R9 2.72544 0.00025 0.00062 -0.00296 -0.00234 2.72310 R10 2.05904 0.00018 0.00006 0.00028 0.00034 2.05938 R11 2.54204 -0.00035 -0.00045 0.00393 0.00332 2.54536 R12 2.06170 -0.00043 -0.00009 -0.00120 -0.00129 2.06041 R13 4.09728 0.00024 -0.00016 -0.01149 -0.01157 4.08571 R14 5.64297 -0.00004 0.00545 0.05219 0.05767 5.70064 R15 2.28479 0.00009 0.00716 -0.02049 -0.01327 2.27152 R16 1.40784 0.00030 0.00013 0.00093 0.00107 1.40891 R17 1.84216 -0.00010 0.00061 0.01830 0.01891 1.86108 A1 2.02923 0.00053 -0.00040 0.00458 0.00418 2.03342 A2 2.12521 0.00010 0.00032 0.00049 0.00080 2.12602 A3 2.11581 -0.00071 -0.00013 -0.00624 -0.00639 2.10942 A4 1.43267 -0.00060 -0.00324 -0.00698 -0.01024 1.42243 A5 2.07602 0.00031 0.00022 0.00227 0.00246 2.07848 A6 2.05069 -0.00048 -0.00030 -0.00343 -0.00370 2.04699 A7 2.13379 0.00019 0.00018 0.00265 0.00282 2.13661 A8 2.10441 -0.00043 -0.00003 -0.00276 -0.00285 2.10156 A9 2.08756 0.00037 0.00015 0.00232 0.00250 2.09006 A10 2.09121 0.00006 -0.00011 0.00044 0.00035 2.09156 A11 2.07233 0.00040 -0.00009 0.00342 0.00331 2.07564 A12 2.14100 -0.00009 -0.00007 -0.00108 -0.00111 2.13989 A13 2.04948 -0.00029 0.00004 -0.00164 -0.00161 2.04787 A14 2.03435 0.00026 -0.00031 0.00259 0.00234 2.03669 A15 2.12620 -0.00037 0.00025 -0.00068 -0.00045 2.12575 A16 2.10673 0.00010 -0.00023 -0.00197 -0.00223 2.10450 A17 1.59546 0.00019 -0.00362 0.00103 -0.00255 1.59290 A18 2.23644 -0.00099 0.00080 -0.00741 -0.00671 2.22973 A19 2.02088 0.00063 0.00381 0.00576 0.00939 2.03027 A20 1.74469 0.00013 0.00250 0.00547 0.00808 1.75276 A21 1.47749 0.00007 -0.00019 0.01088 0.01081 1.48830 A22 2.27927 0.00014 0.00092 0.00452 0.00547 2.28474 A23 2.71702 -0.00003 0.00017 0.00253 0.00263 2.71965 A24 2.50256 0.00037 0.00118 0.01641 0.01677 2.51933 A25 3.05919 0.00022 0.00462 0.02988 0.03380 3.09299 A26 1.89519 -0.00042 0.00219 -0.01944 -0.01715 1.87804 A27 3.06839 -0.00017 -0.00266 -0.00535 -0.00812 3.06027 D1 0.14096 -0.00041 -0.00120 -0.01462 -0.01589 0.12507 D2 3.06062 -0.00032 -0.00068 -0.00712 -0.00784 3.05278 D3 -2.83046 0.00017 0.00018 -0.00643 -0.00634 -2.83680 D4 0.08921 0.00025 0.00071 0.00107 0.00171 0.09091 D5 -1.90551 0.00005 -0.00364 -0.01256 -0.01614 -1.92165 D6 0.32778 0.00036 -0.00209 -0.01085 -0.01289 0.31489 D7 -0.08203 0.00043 0.00088 0.01105 0.01192 -0.07011 D8 3.06266 0.00014 -0.00370 0.00444 0.00042 3.06308 D9 2.89037 -0.00006 -0.00045 0.00360 0.00321 2.89358 D10 -0.24812 -0.00035 -0.00503 -0.00300 -0.00829 -0.25641 D11 0.94453 0.00001 -0.00373 -0.00673 -0.01043 0.93410 D12 -0.06241 0.00020 0.00059 0.00578 0.00641 -0.05599 D13 3.07842 0.00016 0.00103 0.00634 0.00738 3.08580 D14 -2.97101 0.00020 0.00010 -0.00129 -0.00120 -2.97222 D15 0.16981 0.00016 0.00055 -0.00073 -0.00024 0.16958 D16 -0.08000 0.00020 0.00042 0.00807 0.00847 -0.07153 D17 -3.00039 0.00013 0.00109 0.00449 0.00547 -2.99491 D18 3.06236 0.00024 -0.00003 0.00751 0.00750 3.06986 D19 0.14197 0.00017 0.00065 0.00392 0.00450 0.14648 D20 0.13979 -0.00023 -0.00080 -0.01226 -0.01307 0.12672 D21 -2.81227 -0.00013 0.00092 -0.01173 -0.01082 -2.82309 D22 3.07177 -0.00014 -0.00145 -0.00883 -0.01021 3.06156 D23 0.11971 -0.00005 0.00027 -0.00830 -0.00796 0.11175 D24 -2.94478 -0.00018 -0.00301 -0.05449 -0.05784 -3.00261 D25 0.00534 -0.00025 -0.00588 -0.05890 -0.06504 -0.05970 D26 -0.05920 -0.00002 0.00014 0.00278 0.00294 -0.05626 D27 1.52786 0.00008 0.00454 -0.00578 -0.00121 1.52665 D28 2.89511 -0.00016 -0.00151 0.00240 0.00092 2.89603 D29 -1.80102 -0.00007 0.00289 -0.00616 -0.00323 -1.80425 D30 -0.09778 -0.00015 -0.00394 -0.03193 -0.03581 -0.13360 D31 -2.18610 0.00006 -0.00420 -0.01893 -0.02299 -2.20909 D32 2.07985 -0.00031 0.00050 -0.02215 -0.02185 2.05800 D33 -2.14566 0.00007 0.00037 0.01003 0.01051 -2.13515 D34 2.71765 -0.00001 -0.00090 0.01555 0.01462 2.73226 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.053425 0.001800 NO RMS Displacement 0.014318 0.001200 NO Predicted change in Energy=-5.868894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:44:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897177 -0.888345 -0.725183 2 6 0 0.378904 -0.496107 0.561761 3 6 0 1.194843 0.263467 1.427625 4 6 0 2.521953 0.575738 1.066861 5 6 0 3.058042 0.032817 -0.155569 6 7 0 2.195720 -0.623519 -0.955500 7 1 0 0.795737 0.610591 2.381723 8 1 0 0.242857 -1.220753 -1.531061 9 1 0 -0.689995 -0.626552 0.730829 10 1 0 3.224220 1.041588 1.757816 11 1 0 4.131292 -0.010868 -0.342709 12 1 0 1.120523 1.668331 -2.596094 13 1 0 0.593033 2.103549 -2.893082 14 1 0 2.645672 -1.026103 -1.994904 15 1 0 3.046975 -1.380452 -2.821524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441763 0.000000 3 C 2.459646 1.411535 0.000000 4 C 2.827518 2.448803 1.410278 0.000000 5 C 2.417093 2.823491 2.455852 1.441003 0.000000 6 N 1.345137 2.370471 2.732725 2.373729 1.346948 7 H 3.451082 2.170437 1.090910 2.170230 3.448144 8 H 1.089985 2.218901 3.444272 3.894978 3.374712 9 H 2.169705 1.090021 2.197788 3.446016 3.907461 10 H 3.912168 3.448315 2.198379 1.089778 2.169396 11 H 3.372797 3.890236 3.439779 2.218326 1.090320 12 H 3.175971 3.899595 4.262568 4.071241 3.519240 13 H 3.707252 4.328972 4.734615 4.662197 4.225893 14 H 2.165273 3.457697 3.934667 3.457688 2.162063 15 H 3.042770 4.398554 4.918143 4.384275 3.017411 6 7 8 9 10 6 N 0.000000 7 H 3.823616 0.000000 8 H 2.121704 4.355385 0.000000 9 H 3.342314 2.542317 2.517823 0.000000 10 H 3.345517 2.544121 4.982311 4.377040 0.000000 11 H 2.120683 4.351399 4.242161 4.977586 2.518462 12 H 3.016650 5.099311 3.201781 4.428644 4.875950 13 H 3.709411 5.485762 3.609530 4.715118 5.448097 14 H 1.202037 5.025525 2.454905 4.326192 4.323538 15 H 2.186236 6.008836 3.090934 5.210808 5.183440 11 12 13 14 15 11 H 0.000000 12 H 4.118517 0.000000 13 H 4.847106 0.745562 0.000000 14 H 2.442851 3.153963 3.848996 0.000000 15 H 3.032495 3.613462 4.262066 0.984838 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5593793 3.8715268 2.5237378 Leave Link 202 at Sun Jun 1 18:44:17 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.1589278710 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:44:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6119. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:44:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:44:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.044323076879 Leave Link 401 at Sun Jun 1 18:44:24 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693178475455 DIIS: error= 8.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693178475455 IErMin= 1 ErrMin= 8.99D-04 ErrMax= 8.99D-04 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 6.11D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=2.54D-03 OVMax= 8.32D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693301857330 Delta-E= -0.000123381875 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693301857330 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 8.94D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 6.11D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.94D-03 Coeff-Com: 0.269D+00 0.731D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.266D+00 0.734D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=4.84D-03 DE=-1.23D-04 OVMax= 2.71D-02 Cycle 3 Pass 0 IDiag 1: E= -249.692947686261 Delta-E= 0.000354171069 Rises=F Damp=F DIIS: error= 2.62D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693301857330 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.19D-05 IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 Coeff-Com: -0.438D-03 0.766D+00 0.235D+00 Coeff-En: 0.000D+00 0.796D+00 0.204D+00 Coeff: -0.715D-04 0.791D+00 0.209D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=2.74D-03 DE= 3.54D-04 OVMax= 1.48D-02 Cycle 4 Pass 0 IDiag 1: E= -249.693327656999 Delta-E= -0.000379970738 Rises=F Damp=F DIIS: error= 6.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693327656999 IErMin= 4 ErrMin= 6.45D-04 ErrMax= 6.45D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 Coeff-Com: -0.421D-01 0.512D+00 0.626D-01 0.467D+00 Coeff-En: 0.000D+00 0.392D+00 0.000D+00 0.608D+00 Coeff: -0.418D-01 0.512D+00 0.622D-01 0.468D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=8.39D-05 MaxDP=9.29D-04 DE=-3.80D-04 OVMax= 4.42D-03 Cycle 5 Pass 0 IDiag 1: E= -249.693355819908 Delta-E= -0.000028162909 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693355819908 IErMin= 5 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.150D+00-0.100D-01 0.200D+00 0.676D+00 Coeff: -0.158D-01 0.150D+00-0.100D-01 0.200D+00 0.676D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=1.13D-04 DE=-2.82D-05 OVMax= 3.72D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693345687370 Delta-E= 0.000010132538 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693345687370 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=1.13D-04 DE= 1.01D-05 OVMax= 3.76D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693345596394 Delta-E= 0.000000090976 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.693345687370 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D+00 0.381D+00 Coeff: 0.619D+00 0.381D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=9.96D-06 MaxDP=1.79D-04 DE= 9.10D-08 OVMax= 4.89D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693345726776 Delta-E= -0.000000130382 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.693345726776 IErMin= 1 ErrMin= 1.97D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D+00 0.300D+00 0.350D+00 Coeff: 0.350D+00 0.300D+00 0.350D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=6.77D-05 DE=-1.30D-07 OVMax= 3.61D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693345755820 Delta-E= -0.000000029044 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693345755820 IErMin= 4 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.102D+00 0.418D+00 0.482D+00 Coeff: -0.307D-02 0.102D+00 0.418D+00 0.482D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=3.28D-05 DE=-2.90D-08 OVMax= 1.18D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693345780015 Delta-E= -0.000000024195 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693345780015 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 7.58D-10 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.527D-01 0.276D+00 0.329D+00 0.368D+00 Coeff: -0.260D-01 0.527D-01 0.276D+00 0.329D+00 0.368D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=6.49D-06 DE=-2.42D-08 OVMax= 2.43D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693345781067 Delta-E= -0.000000001053 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693345781067 IErMin= 6 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 7.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02 0.979D-02 0.300D-01 0.729D-01 0.513D-01 0.843D+00 Coeff: -0.687D-02 0.979D-02 0.300D-01 0.729D-01 0.513D-01 0.843D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=3.02D-06 DE=-1.05D-09 OVMax= 2.59D-05 Cycle 12 Pass 1 IDiag 1: E= -249.693345781203 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 9.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693345781203 IErMin= 7 ErrMin= 9.20D-07 ErrMax= 9.20D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 4.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.778D-02-0.681D-01-0.345D-01-0.862D-01 0.689D+00 Coeff-Com: 0.505D+00 Coeff: 0.197D-02-0.778D-02-0.681D-01-0.345D-01-0.862D-01 0.689D+00 Coeff: 0.505D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=2.00D-06 DE=-1.35D-10 OVMax= 1.53D-05 Cycle 13 Pass 1 IDiag 1: E= -249.693345781309 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693345781309 IErMin= 8 ErrMin= 2.11D-07 ErrMax= 2.11D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.543D-02-0.336D-01-0.303D-01-0.449D-01-0.102D+00 Coeff-Com: 0.115D+00 0.110D+01 Coeff: 0.269D-02-0.543D-02-0.336D-01-0.303D-01-0.449D-01-0.102D+00 Coeff: 0.115D+00 0.110D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.99D-06 DE=-1.06D-10 OVMax= 1.59D-05 Cycle 14 Pass 1 IDiag 1: E= -249.693345781334 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693345781334 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-04-0.236D-03 0.394D-02-0.224D-02 0.524D-02-0.737D-01 Coeff-Com: -0.157D-01 0.163D+00 0.919D+00 Coeff: 0.921D-04-0.236D-03 0.394D-02-0.224D-02 0.524D-02-0.737D-01 Coeff: -0.157D-01 0.163D+00 0.919D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.24D-07 DE=-2.47D-11 OVMax= 2.81D-06 Cycle 15 Pass 1 IDiag 1: E= -249.693345781336 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693345781336 IErMin=10 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 5.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.489D-03 0.637D-02 0.235D-02 0.888D-02-0.228D-01 Coeff-Com: -0.192D-01-0.649D-01 0.370D+00 0.719D+00 Coeff: -0.290D-03 0.489D-03 0.637D-02 0.235D-02 0.888D-02-0.228D-01 Coeff: -0.192D-01-0.649D-01 0.370D+00 0.719D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.04D-07 DE=-2.05D-12 OVMax= 8.56D-07 Cycle 16 Pass 1 IDiag 1: E= -249.693345781337 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.693345781337 IErMin=11 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 9.98D-15 BMatP= 5.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.214D-03 0.240D-02 0.119D-02 0.352D-02 0.606D-03 Coeff-Com: -0.491D-02-0.663D-01-0.119D-01 0.359D+00 0.716D+00 Coeff: -0.150D-03 0.214D-03 0.240D-02 0.119D-02 0.352D-02 0.606D-03 Coeff: -0.491D-02-0.663D-01-0.119D-01 0.359D+00 0.716D+00 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=5.79D-08 DE=-5.12D-13 OVMax= 4.50D-07 SCF Done: E(RB+HF-LYP) = -249.693345781 A.U. after 16 cycles Convg = 0.5924D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481674569368D+02 PE=-1.023743547938D+03 EE= 2.937238173487D+02 Leave Link 502 at Sun Jun 1 18:44:44 2008, MaxMem= 62914560 cpu: 36.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6119. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:44:45 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:44:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:44:52 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24890540D+00-1.41629516D+00-1.37530461D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636813 -0.001105727 -0.000391323 2 6 0.000006065 0.000570007 0.001086993 3 6 0.000003020 -0.000144650 -0.000379711 4 6 -0.000550682 0.000604333 0.000369787 5 6 -0.000166103 -0.000541497 -0.000785651 6 7 0.000215989 0.000405585 0.000274299 7 1 0.000014472 0.000074026 0.000009855 8 1 -0.000006516 0.000543193 -0.000219226 9 1 -0.000111780 -0.000042340 -0.000239317 10 1 0.000166277 -0.000189745 0.000077148 11 1 0.000006957 0.000091195 0.000324393 12 1 -0.000307492 -0.000124180 0.000238322 13 1 0.000187144 -0.000007948 -0.000128183 14 1 0.000436066 -0.000410903 -0.000241521 15 1 -0.000530232 0.000278651 0.000004135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105727 RMS 0.000396672 Leave Link 716 at Sun Jun 1 18:44:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000717820 RMS 0.000175799 Search for a local minimum. Step number 33 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 Trust test= 1.16D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00165 0.00251 0.00328 0.00748 0.01385 Eigenvalues --- 0.01685 0.01911 0.01979 0.02042 0.02184 Eigenvalues --- 0.02594 0.03083 0.03559 0.04093 0.05873 Eigenvalues --- 0.07208 0.10458 0.12490 0.12836 0.14132 Eigenvalues --- 0.15017 0.16000 0.16286 0.19610 0.20810 Eigenvalues --- 0.24751 0.35155 0.35180 0.35250 0.35268 Eigenvalues --- 0.35343 0.36282 0.37677 0.38497 0.39896 Eigenvalues --- 0.44268 0.45995 0.56136 0.610451000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56305503D-05. Quartic linear search produced a step of 0.20796. Iteration 1 RMS(Cart)= 0.00780003 RMS(Int)= 0.00026779 Iteration 2 RMS(Cart)= 0.00009861 RMS(Int)= 0.00007370 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72454 0.00072 -0.00030 0.00338 0.00310 2.72763 R2 2.54194 -0.00018 0.00002 -0.00180 -0.00175 2.54019 R3 2.05977 0.00000 -0.00004 0.00009 0.00004 2.05982 R4 6.00171 -0.00016 0.00731 -0.01987 -0.01257 5.98915 R5 2.66741 -0.00032 -0.00087 -0.00098 -0.00186 2.66556 R6 2.05984 0.00008 -0.00002 0.00007 0.00005 2.05989 R7 2.66504 -0.00022 -0.00030 0.00041 0.00008 2.66512 R8 2.06152 0.00003 0.00004 0.00013 0.00018 2.06170 R9 2.72310 0.00052 -0.00049 0.00057 0.00007 2.72317 R10 2.05938 0.00008 0.00007 0.00018 0.00025 2.05963 R11 2.54536 -0.00045 0.00069 0.00003 0.00066 2.54602 R12 2.06041 -0.00005 -0.00027 -0.00008 -0.00035 2.06005 R13 4.08571 0.00019 -0.00241 0.01084 0.00847 4.09417 R14 5.70064 0.00001 0.01199 -0.00204 0.00996 5.71060 R15 2.27152 0.00006 -0.00276 0.00825 0.00551 2.27703 R16 1.40891 -0.00008 0.00022 0.00007 0.00029 1.40919 R17 1.86108 -0.00032 0.00393 0.00089 0.00482 1.86590 A1 2.03342 0.00006 0.00087 0.00131 0.00217 2.03559 A2 2.12602 -0.00002 0.00017 -0.00309 -0.00294 2.12308 A3 2.10942 -0.00008 -0.00133 0.00120 -0.00012 2.10930 A4 1.42243 -0.00027 -0.00213 -0.00463 -0.00680 1.41563 A5 2.07848 -0.00006 0.00051 -0.00173 -0.00122 2.07726 A6 2.04699 -0.00012 -0.00077 -0.00143 -0.00219 2.04480 A7 2.13661 0.00016 0.00059 0.00244 0.00302 2.13963 A8 2.10156 -0.00001 -0.00059 0.00028 -0.00032 2.10124 A9 2.09006 0.00006 0.00052 0.00018 0.00071 2.09077 A10 2.09156 -0.00005 0.00007 -0.00046 -0.00038 2.09118 A11 2.07564 0.00002 0.00069 0.00040 0.00107 2.07671 A12 2.13989 0.00009 -0.00023 -0.00017 -0.00038 2.13951 A13 2.04787 -0.00011 -0.00033 -0.00093 -0.00127 2.04660 A14 2.03669 0.00009 0.00049 -0.00020 0.00032 2.03701 A15 2.12575 -0.00022 -0.00009 -0.00184 -0.00195 2.12379 A16 2.10450 0.00014 -0.00046 0.00203 0.00155 2.10605 A17 1.59290 0.00027 -0.00053 0.00342 0.00290 1.59580 A18 2.22973 -0.00008 -0.00140 -0.00062 -0.00205 2.22769 A19 2.03027 -0.00034 0.00195 -0.00245 -0.00054 2.02973 A20 1.75276 0.00009 0.00168 0.00196 0.00367 1.75643 A21 1.48830 -0.00012 0.00225 -0.00167 0.00064 1.48894 A22 2.28474 0.00009 0.00114 0.00062 0.00178 2.28652 A23 2.71965 0.00007 0.00055 0.00153 0.00202 2.72168 A24 2.51933 0.00030 0.00349 0.00633 0.00950 2.52883 A25 3.09299 0.00002 0.00703 0.00630 0.01297 3.10596 A26 1.87804 -0.00022 -0.00357 -0.00759 -0.01111 1.86693 A27 3.06027 0.00006 -0.00169 0.00520 0.00343 3.06370 D1 0.12507 -0.00006 -0.00330 0.00393 0.00060 0.12567 D2 3.05278 -0.00014 -0.00163 0.00066 -0.00098 3.05180 D3 -2.83680 0.00023 -0.00132 0.00738 0.00601 -2.83079 D4 0.09091 0.00015 0.00036 0.00411 0.00443 0.09535 D5 -1.92165 0.00004 -0.00336 -0.00390 -0.00723 -1.92888 D6 0.31489 0.00018 -0.00268 -0.00384 -0.00649 0.30841 D7 -0.07011 0.00011 0.00248 -0.00101 0.00147 -0.06864 D8 3.06308 0.00014 0.00009 0.00728 0.00723 3.07031 D9 2.89358 -0.00017 0.00067 -0.00491 -0.00421 2.88937 D10 -0.25641 -0.00014 -0.00172 0.00339 0.00155 -0.25487 D11 0.93410 0.00000 -0.00217 -0.00848 -0.01061 0.92349 D12 -0.05599 0.00003 0.00133 -0.00341 -0.00206 -0.05805 D13 3.08580 -0.00001 0.00154 -0.00229 -0.00075 3.08505 D14 -2.97222 0.00014 -0.00025 0.00056 0.00031 -2.97191 D15 0.16958 0.00010 -0.00005 0.00169 0.00162 0.17120 D16 -0.07153 0.00002 0.00176 0.00015 0.00191 -0.06962 D17 -2.99491 0.00008 0.00114 0.00412 0.00520 -2.98971 D18 3.06986 0.00007 0.00156 -0.00097 0.00060 3.07046 D19 0.14648 0.00012 0.00094 0.00300 0.00390 0.15038 D20 0.12672 0.00002 -0.00272 0.00277 0.00005 0.12677 D21 -2.82309 -0.00001 -0.00225 0.00258 0.00035 -2.82274 D22 3.06156 0.00000 -0.00212 -0.00090 -0.00298 3.05858 D23 0.11175 -0.00004 -0.00166 -0.00110 -0.00268 0.10907 D24 -3.00261 -0.00015 -0.01203 -0.02874 -0.04096 -3.04357 D25 -0.05970 -0.00014 -0.01353 -0.02827 -0.04196 -0.10166 D26 -0.05626 -0.00007 0.00061 -0.00235 -0.00173 -0.05799 D27 1.52665 -0.00008 -0.00025 -0.01024 -0.01046 1.51619 D28 2.89603 -0.00008 0.00019 -0.00261 -0.00243 2.89360 D29 -1.80425 -0.00008 -0.00067 -0.01049 -0.01116 -1.81541 D30 -0.13360 -0.00008 -0.00745 -0.01774 -0.02500 -0.15860 D31 -2.20909 0.00012 -0.00478 -0.01196 -0.01672 -2.22581 D32 2.05800 -0.00028 -0.00454 -0.01485 -0.01947 2.03853 D33 -2.13515 -0.00002 0.00219 -0.01199 -0.00977 -2.14492 D34 2.73226 0.00004 0.00304 -0.00335 -0.00032 2.73194 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.025474 0.001800 NO RMS Displacement 0.007883 0.001200 NO Predicted change in Energy=-2.007558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:44:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902507 -0.888169 -0.725193 2 6 0 0.379325 -0.491836 0.560347 3 6 0 1.193686 0.268149 1.425736 4 6 0 2.523096 0.574756 1.068435 5 6 0 3.062379 0.027819 -0.150839 6 7 0 2.201297 -0.627542 -0.953487 7 1 0 0.793019 0.619570 2.377711 8 1 0 0.247783 -1.215925 -1.532677 9 1 0 -0.690874 -0.620000 0.722965 10 1 0 3.225571 1.036910 1.761863 11 1 0 4.136415 -0.018963 -0.331532 12 1 0 1.109072 1.665773 -2.590480 13 1 0 0.579552 2.096580 -2.890651 14 1 0 2.650785 -1.028564 -1.997066 15 1 0 3.043340 -1.375176 -2.834144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443402 0.000000 3 C 2.459339 1.410553 0.000000 4 C 2.825519 2.447760 1.410320 0.000000 5 C 2.415360 2.823935 2.456697 1.441039 0.000000 6 N 1.344210 2.372696 2.734637 2.374288 1.347296 7 H 3.451561 2.170064 1.091003 2.170110 3.448728 8 H 1.090009 2.218639 3.442298 3.892220 3.373178 9 H 2.169779 1.090045 2.198696 3.446215 3.907700 10 H 3.909988 3.447002 2.198302 1.089908 2.168715 11 H 3.371743 3.890344 3.439487 2.217026 1.090133 12 H 3.169319 3.887868 4.253293 4.071541 3.528477 13 H 3.701653 4.318492 4.727739 4.665584 4.236836 14 H 2.166529 3.462364 3.939565 3.461825 2.166543 15 H 3.044342 4.404524 4.926288 4.393519 3.028017 6 7 8 9 10 6 N 0.000000 7 H 3.825626 0.000000 8 H 2.120818 4.354017 0.000000 9 H 3.342933 2.544928 2.514782 0.000000 10 H 3.345544 2.543767 4.979607 4.377580 0.000000 11 H 2.121763 4.350404 4.242278 4.977542 2.515314 12 H 3.021919 5.086978 3.188252 4.409476 4.880362 13 H 3.715306 5.475652 3.595394 4.695957 5.456208 14 H 1.204954 5.030538 2.454624 4.328069 4.327367 15 H 2.192000 6.017174 3.087768 5.212262 5.193713 11 12 13 14 15 11 H 0.000000 12 H 4.135938 0.000000 13 H 4.865787 0.745713 0.000000 14 H 2.449570 3.160454 3.854222 0.000000 15 H 3.049130 3.612220 4.257526 0.987390 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5591981 3.8695488 2.5232624 Leave Link 202 at Sun Jun 1 18:44:57 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.1291859622 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:44:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6119. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:45:00 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:45:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.043794407242 Leave Link 401 at Sun Jun 1 18:45:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693331019747 DIIS: error= 4.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693331019747 IErMin= 1 ErrMin= 4.09D-04 ErrMax= 4.09D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=1.29D-03 OVMax= 2.45D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693380243646 Delta-E= -0.000049223900 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693380243646 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.102D+01 Coeff: -0.216D-01 0.102D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=7.66D-05 MaxDP=8.71D-04 DE=-4.92D-05 OVMax= 3.51D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693371665244 Delta-E= 0.000008578402 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693380243646 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 6.79D-06 BMatP= 7.40D-07 IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01 Coeff-Com: -0.626D-01 0.828D+00 0.234D+00 Coeff-En: 0.000D+00 0.842D+00 0.158D+00 Coeff: -0.214D-01 0.837D+00 0.184D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=5.67D-04 DE= 8.58D-06 OVMax= 2.77D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693381659513 Delta-E= -0.000009994269 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693381659513 IErMin= 4 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 7.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-01 0.400D+00 0.637D-01 0.571D+00 Coeff: -0.352D-01 0.400D+00 0.637D-01 0.571D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.33D-04 DE=-9.99D-06 OVMax= 5.60D-04 Cycle 5 Pass 0 IDiag 1: E= -249.693381666422 Delta-E= -0.000000006909 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693381666422 IErMin= 4 ErrMin= 4.10D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.678D-01-0.477D-01 0.506D+00 0.484D+00 Coeff: -0.109D-01 0.678D-01-0.477D-01 0.506D+00 0.484D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.53D-05 DE=-6.91D-09 OVMax= 3.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693371693251 Delta-E= 0.000009973171 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693371693251 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=8.53D-05 DE= 9.97D-06 OVMax= 3.31D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693371662099 Delta-E= 0.000000031152 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.693371693251 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D+00 0.385D+00 Coeff: 0.615D+00 0.385D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=9.84D-06 MaxDP=1.21D-04 DE= 3.12D-08 OVMax= 5.25D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693371657445 Delta-E= 0.000000004654 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -249.693371693251 IErMin= 1 ErrMin= 1.55D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.467D+00 0.416D+00 Coeff: 0.117D+00 0.467D+00 0.416D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=6.04D-05 DE= 4.65D-09 OVMax= 2.87D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693371732250 Delta-E= -0.000000074805 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693371732250 IErMin= 4 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.303D+00 0.313D+00 0.411D+00 Coeff: -0.280D-01 0.303D+00 0.313D+00 0.411D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.60D-05 DE=-7.48D-08 OVMax= 3.69D-05 Cycle 10 Pass 1 IDiag 1: E= -249.693371737668 Delta-E= -0.000000005418 Rises=F Damp=F DIIS: error= 9.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693371737668 IErMin= 5 ErrMin= 9.47D-07 ErrMax= 9.47D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.183D+00 0.188D+00 0.266D+00 0.385D+00 Coeff: -0.217D-01 0.183D+00 0.188D+00 0.266D+00 0.385D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.97D-06 DE=-5.42D-09 OVMax= 5.66D-06 Cycle 11 Pass 1 IDiag 1: E= -249.693371737787 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693371737787 IErMin= 6 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 8.86D-12 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.377D-01 0.304D-01 0.616D-01 0.977D-01 0.778D+00 Coeff: -0.552D-02 0.377D-01 0.304D-01 0.616D-01 0.977D-01 0.778D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.08D-06 DE=-1.19D-10 OVMax= 7.60D-06 Cycle 12 Pass 1 IDiag 1: E= -249.693371737817 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693371737817 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 8.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-03-0.141D-02-0.929D-02 0.213D-02-0.409D-01 0.540D+00 Coeff-Com: 0.510D+00 Coeff: -0.641D-03-0.141D-02-0.929D-02 0.213D-02-0.409D-01 0.540D+00 Coeff: 0.510D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=5.74D-07 DE=-3.00D-11 OVMax= 3.70D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693371737828 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693371737828 IErMin= 8 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 5.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.162D-01-0.180D-01-0.248D-01-0.105D+00-0.134D-02 Coeff-Com: 0.238D+00 0.926D+00 Coeff: 0.183D-02-0.162D-01-0.180D-01-0.248D-01-0.105D+00-0.134D-02 Coeff: 0.238D+00 0.926D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=6.75D-07 DE=-1.09D-11 OVMax= 5.84D-06 Cycle 14 Pass 1 IDiag 1: E= -249.693371737833 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693371737833 IErMin= 9 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 7.79D-14 BMatP= 5.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03-0.446D-02-0.489D-02-0.747D-02-0.360D-01-0.508D-01 Coeff-Com: 0.244D-01 0.377D+00 0.701D+00 Coeff: 0.612D-03-0.446D-02-0.489D-02-0.747D-02-0.360D-01-0.508D-01 Coeff: 0.244D-01 0.377D+00 0.701D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.66D-07 DE=-4.72D-12 OVMax= 1.25D-06 Cycle 15 Pass 1 IDiag 1: E= -249.693371737835 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693371737835 IErMin=10 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 7.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.605D-03 0.986D-03 0.515D-03 0.213D-02-0.369D-01 Coeff-Com: -0.409D-01 0.182D-01 0.378D+00 0.677D+00 Coeff: -0.107D-04 0.605D-03 0.986D-03 0.515D-03 0.213D-02-0.369D-01 Coeff: -0.409D-01 0.182D-01 0.378D+00 0.677D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.08D-07 DE=-2.27D-12 OVMax= 8.68D-07 Cycle 16 Pass 1 IDiag 1: E= -249.693371737833 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -249.693371737835 IErMin=11 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 4.49D-15 BMatP= 1.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.833D-03 0.124D-02 0.128D-02 0.746D-02-0.409D-02 Coeff-Com: -0.719D-02-0.563D-01-0.323D-01 0.158D+00 0.931D+00 Coeff: -0.114D-03 0.833D-03 0.124D-02 0.128D-02 0.746D-02-0.409D-02 Coeff: -0.719D-02-0.563D-01-0.323D-01 0.158D+00 0.931D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=4.84D-08 DE= 1.93D-12 OVMax= 4.11D-07 SCF Done: E(RB+HF-LYP) = -249.693371738 A.U. after 16 cycles Convg = 0.5000D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481641625156D+02 PE=-1.023685147741D+03 EE= 2.936984275256D+02 Leave Link 502 at Sun Jun 1 18:45:30 2008, MaxMem= 62914560 cpu: 36.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6119. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:45:32 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:45:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:45:38 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.25110266D+00-1.40807686D+00-1.37617871D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415034 -0.000691826 -0.000029662 2 6 0.000063764 0.000052468 -0.000121387 3 6 0.000070555 -0.000005736 -0.000005567 4 6 -0.000290796 0.000464756 0.000523494 5 6 -0.000300663 -0.000674388 -0.001188449 6 7 0.001068964 0.000574263 0.000289285 7 1 -0.000025505 0.000089426 -0.000053909 8 1 0.000042762 0.000371114 -0.000209686 9 1 -0.000017472 -0.000038613 0.000016589 10 1 0.000064858 -0.000106231 0.000034024 11 1 0.000091370 -0.000010446 0.000083818 12 1 -0.000373168 -0.000073853 0.000200819 13 1 0.000253384 -0.000060657 -0.000085403 14 1 0.000426338 -0.000330871 -0.000073575 15 1 -0.000659356 0.000440595 0.000619608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188449 RMS 0.000381973 Leave Link 716 at Sun Jun 1 18:45:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000941892 RMS 0.000187557 Search for a local minimum. Step number 34 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 Trust test= 1.29D+00 RLast= 7.99D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00141 0.00251 0.00327 0.00533 0.01357 Eigenvalues --- 0.01681 0.01925 0.01969 0.02053 0.02158 Eigenvalues --- 0.02624 0.03107 0.03568 0.04519 0.05877 Eigenvalues --- 0.07210 0.10484 0.12458 0.12659 0.14047 Eigenvalues --- 0.14855 0.16004 0.16455 0.19842 0.20855 Eigenvalues --- 0.25153 0.35168 0.35215 0.35250 0.35298 Eigenvalues --- 0.35347 0.36325 0.37656 0.38959 0.39601 Eigenvalues --- 0.44884 0.46996 0.55820 0.665881000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65958595D-05. Quartic linear search produced a step of 0.45304. Iteration 1 RMS(Cart)= 0.00673426 RMS(Int)= 0.00008230 Iteration 2 RMS(Cart)= 0.00005856 RMS(Int)= 0.00006051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72763 -0.00004 0.00140 -0.00046 0.00096 2.72859 R2 2.54019 0.00037 -0.00079 0.00049 -0.00028 2.53991 R3 2.05982 0.00002 0.00002 -0.00004 -0.00002 2.05980 R4 5.98915 -0.00018 -0.00569 -0.01109 -0.01680 5.97235 R5 2.66556 0.00013 -0.00084 -0.00022 -0.00106 2.66449 R6 2.05989 0.00002 0.00002 0.00002 0.00004 2.05992 R7 2.66512 -0.00003 0.00004 -0.00007 -0.00005 2.66507 R8 2.06170 -0.00001 0.00008 0.00003 0.00011 2.06180 R9 2.72317 0.00057 0.00003 0.00092 0.00093 2.72410 R10 2.05963 0.00002 0.00011 0.00008 0.00019 2.05982 R11 2.54602 -0.00056 0.00030 -0.00109 -0.00084 2.54518 R12 2.06005 0.00008 -0.00016 0.00000 -0.00016 2.05990 R13 4.09417 -0.00032 0.00384 -0.00425 -0.00040 4.09378 R14 5.71060 0.00002 0.00451 -0.00513 -0.00061 5.70999 R15 2.27703 -0.00034 0.00250 -0.00443 -0.00191 2.27512 R16 1.40919 -0.00018 0.00013 -0.00003 0.00010 1.40929 R17 1.86590 -0.00094 0.00218 0.00048 0.00266 1.86856 A1 2.03559 -0.00012 0.00098 0.00007 0.00104 2.03663 A2 2.12308 0.00010 -0.00133 0.00025 -0.00110 2.12198 A3 2.10930 -0.00001 -0.00006 -0.00100 -0.00104 2.10826 A4 1.41563 -0.00018 -0.00308 -0.00106 -0.00417 1.41146 A5 2.07726 0.00002 -0.00055 0.00009 -0.00046 2.07680 A6 2.04480 0.00000 -0.00099 -0.00027 -0.00124 2.04355 A7 2.13963 -0.00003 0.00137 0.00027 0.00161 2.14123 A8 2.10124 0.00005 -0.00015 0.00005 -0.00010 2.10114 A9 2.09077 -0.00002 0.00032 0.00014 0.00046 2.09122 A10 2.09118 -0.00004 -0.00017 -0.00019 -0.00036 2.09082 A11 2.07671 -0.00011 0.00049 -0.00019 0.00028 2.07699 A12 2.13951 0.00010 -0.00017 0.00010 -0.00006 2.13946 A13 2.04660 0.00001 -0.00058 -0.00019 -0.00077 2.04582 A14 2.03701 -0.00003 0.00015 0.00006 0.00024 2.03725 A15 2.12379 0.00002 -0.00089 -0.00013 -0.00104 2.12275 A16 2.10605 0.00002 0.00070 0.00010 0.00079 2.10684 A17 1.59580 0.00015 0.00131 0.00090 0.00221 1.59801 A18 2.22769 0.00019 -0.00093 0.00005 -0.00090 2.22679 A19 2.02973 -0.00055 -0.00025 -0.00034 -0.00061 2.02912 A20 1.75643 0.00013 0.00166 -0.00094 0.00076 1.75719 A21 1.48894 -0.00006 0.00029 0.00293 0.00326 1.49220 A22 2.28652 0.00007 0.00081 0.00100 0.00183 2.28835 A23 2.72168 0.00014 0.00092 0.00179 0.00264 2.72432 A24 2.52883 0.00023 0.00430 0.00351 0.00759 2.53642 A25 3.10596 0.00004 0.00588 0.00646 0.01205 3.11801 A26 1.86693 -0.00014 -0.00503 -0.00634 -0.01134 1.85560 A27 3.06370 -0.00002 0.00156 0.00101 0.00249 3.06619 D1 0.12567 -0.00003 0.00027 -0.00033 -0.00007 0.12559 D2 3.05180 -0.00005 -0.00044 0.00012 -0.00033 3.05147 D3 -2.83079 0.00015 0.00272 0.00383 0.00652 -2.82427 D4 0.09535 0.00013 0.00201 0.00428 0.00626 0.10161 D5 -1.92888 0.00006 -0.00328 -0.00331 -0.00655 -1.93543 D6 0.30841 0.00002 -0.00294 -0.00433 -0.00722 0.30118 D7 -0.06864 0.00004 0.00066 0.00145 0.00212 -0.06652 D8 3.07031 0.00002 0.00327 0.00277 0.00594 3.07624 D9 2.88937 -0.00012 -0.00191 -0.00253 -0.00442 2.88495 D10 -0.25487 -0.00014 0.00070 -0.00122 -0.00061 -0.25548 D11 0.92349 0.00009 -0.00481 -0.00582 -0.01057 0.91292 D12 -0.05805 0.00000 -0.00093 -0.00127 -0.00219 -0.06024 D13 3.08505 -0.00004 -0.00034 -0.00180 -0.00214 3.08291 D14 -2.97191 0.00003 0.00014 -0.00167 -0.00153 -2.97344 D15 0.17120 -0.00002 0.00073 -0.00220 -0.00148 0.16971 D16 -0.06962 0.00001 0.00086 0.00193 0.00279 -0.06683 D17 -2.98971 0.00002 0.00236 0.00348 0.00579 -2.98391 D18 3.07046 0.00006 0.00027 0.00246 0.00274 3.07321 D19 0.15038 0.00007 0.00177 0.00401 0.00575 0.15613 D20 0.12677 0.00000 0.00002 -0.00093 -0.00091 0.12585 D21 -2.82274 -0.00001 0.00016 -0.00108 -0.00090 -2.82364 D22 3.05858 0.00000 -0.00135 -0.00237 -0.00368 3.05490 D23 0.10907 -0.00001 -0.00122 -0.00252 -0.00366 0.10540 D24 -3.04357 -0.00009 -0.01856 -0.01869 -0.03740 -3.08097 D25 -0.10166 -0.00010 -0.01901 -0.02020 -0.03935 -0.14101 D26 -0.05799 -0.00003 -0.00079 -0.00082 -0.00160 -0.05959 D27 1.51619 -0.00006 -0.00474 -0.00504 -0.00974 1.50644 D28 2.89360 -0.00002 -0.00110 -0.00070 -0.00183 2.89177 D29 -1.81541 -0.00005 -0.00506 -0.00492 -0.00997 -1.82538 D30 -0.15860 -0.00004 -0.01133 -0.01078 -0.02191 -0.18050 D31 -2.22581 0.00010 -0.00757 -0.01307 -0.02065 -2.24646 D32 2.03853 -0.00025 -0.00882 -0.01386 -0.02274 2.01579 D33 -2.14492 -0.00004 -0.00442 0.00151 -0.00290 -2.14782 D34 2.73194 0.00005 -0.00015 0.00304 0.00288 2.73483 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.021405 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-1.113686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:45:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906572 -0.889535 -0.725865 2 6 0 0.379866 -0.488715 0.557410 3 6 0 1.192523 0.272944 1.422010 4 6 0 2.523898 0.574781 1.068086 5 6 0 3.065641 0.023888 -0.148898 6 7 0 2.205944 -0.631167 -0.952536 7 1 0 0.789647 0.629763 2.371105 8 1 0 0.252505 -1.213353 -1.535456 9 1 0 -0.691082 -0.615801 0.716028 10 1 0 3.226554 1.033620 1.763687 11 1 0 4.140189 -0.025130 -0.325401 12 1 0 1.101123 1.663070 -2.579153 13 1 0 0.570531 2.090216 -2.882768 14 1 0 2.654331 -1.030585 -1.996034 15 1 0 3.038712 -1.370615 -2.841229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443909 0.000000 3 C 2.458962 1.409989 0.000000 4 C 2.824575 2.447180 1.410293 0.000000 5 C 2.414294 2.824008 2.457306 1.441534 0.000000 6 N 1.344061 2.373771 2.735490 2.374515 1.346852 7 H 3.451545 2.169885 1.091059 2.169910 3.449297 8 H 1.090000 2.218425 3.440831 3.890384 3.371505 9 H 2.169444 1.090064 2.199147 3.446379 3.907719 10 H 3.908800 3.446193 2.198330 1.090009 2.168740 11 H 3.371030 3.890282 3.439626 2.216776 1.090050 12 H 3.160430 3.871488 4.236757 4.063375 3.528794 13 H 3.693788 4.303727 4.713859 4.660626 4.239025 14 H 2.165153 3.462210 3.939429 3.461654 2.166334 15 H 3.041746 4.404311 4.927972 4.396856 3.032163 6 7 8 9 10 6 N 0.000000 7 H 3.826543 0.000000 8 H 2.120062 4.352794 0.000000 9 H 3.343217 2.546226 2.513286 0.000000 10 H 3.345300 2.543732 4.977771 4.377905 0.000000 11 H 2.121764 4.350421 4.241485 4.977413 2.513955 12 H 3.021594 5.066537 3.175416 4.389017 4.875851 13 H 3.715682 5.457483 3.581894 4.676059 5.455309 14 H 1.203942 5.030478 2.452409 4.326560 4.327111 15 H 2.192589 6.018989 3.081027 5.209144 5.198162 11 12 13 14 15 11 H 0.000000 12 H 4.143107 0.000000 13 H 4.874143 0.745764 0.000000 14 H 2.451475 3.163583 3.855894 0.000000 15 H 3.058263 3.609180 4.250999 0.988799 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5599880 3.8728473 2.5245896 Leave Link 202 at Sun Jun 1 18:45:43 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.1557436687 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:45:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6121. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:45:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:45:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.043562495380 Leave Link 401 at Sun Jun 1 18:45:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693363407175 DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693363407175 IErMin= 1 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.13D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.12D-03 OVMax= 2.74D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693396206441 Delta-E= -0.000032799266 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693396206441 IErMin= 2 ErrMin= 8.49D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-01 0.942D+00 Coeff: 0.585D-01 0.942D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=8.59D-04 DE=-3.28D-05 OVMax= 1.50D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693392155984 Delta-E= 0.000004050457 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693396206441 IErMin= 2 ErrMin= 8.49D-05 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 1.30D-06 IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01 Coeff-Com: -0.566D-01 0.709D+00 0.347D+00 Coeff-En: 0.000D+00 0.743D+00 0.257D+00 Coeff: -0.228D-01 0.729D+00 0.294D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.40D-05 MaxDP=6.24D-04 DE= 4.05D-06 OVMax= 1.98D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693397278259 Delta-E= -0.000005122275 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693397278259 IErMin= 2 ErrMin= 8.49D-05 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 EnCoef did 4 forward-backward iterations Coeff-Com: -0.469D-01 0.485D+00 0.250D+00 0.312D+00 Coeff-En: 0.000D+00 0.100D+00 0.781D-01 0.822D+00 Coeff: -0.469D-01 0.485D+00 0.249D+00 0.312D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=1.97D-04 DE=-5.12D-06 OVMax= 1.03D-03 Cycle 5 Pass 0 IDiag 1: E= -249.693397931911 Delta-E= -0.000000653651 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693397931911 IErMin= 5 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.140D+00 0.878D-01 0.263D+00 0.527D+00 Coeff: -0.176D-01 0.140D+00 0.878D-01 0.263D+00 0.527D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.01D-04 DE=-6.54D-07 OVMax= 2.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693388080436 Delta-E= 0.000009851475 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693388080436 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.35D-06 MaxDP=1.01D-04 DE= 9.85D-06 OVMax= 1.85D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693388082103 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693388082103 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D+00 0.475D+00 Coeff: 0.525D+00 0.475D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=6.85D-05 DE=-1.67D-09 OVMax= 3.34D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693388086884 Delta-E= -0.000000004781 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.693388086884 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00 0.400D+00 0.379D+00 Coeff: 0.221D+00 0.400D+00 0.379D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.85D-06 MaxDP=5.79D-05 DE=-4.78D-09 OVMax= 3.05D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693388108753 Delta-E= -0.000000021869 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693388108753 IErMin= 1 ErrMin= 1.26D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.243D+00 0.409D+00 0.367D+00 Coeff: -0.189D-01 0.243D+00 0.409D+00 0.367D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=3.31D-05 DE=-2.19D-08 OVMax= 1.32D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693388128627 Delta-E= -0.000000019874 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693388128627 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.153D+00 0.277D+00 0.262D+00 0.332D+00 Coeff: -0.243D-01 0.153D+00 0.277D+00 0.262D+00 0.332D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=4.78D-06 DE=-1.99D-08 OVMax= 1.23D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693388129141 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693388129141 IErMin= 6 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.223D-01 0.556D-01 0.323D-01 0.176D-01 0.878D+00 Coeff: -0.553D-02 0.223D-01 0.556D-01 0.323D-01 0.176D-01 0.878D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=1.15D-06 DE=-5.14D-10 OVMax= 7.18D-06 Cycle 12 Pass 1 IDiag 1: E= -249.693388129185 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693388129185 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 5.63D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.123D-01-0.103D-01-0.243D-01-0.786D-01 0.593D+00 Coeff-Com: 0.533D+00 Coeff: 0.257D-03-0.123D-01-0.103D-01-0.243D-01-0.786D-01 0.593D+00 Coeff: 0.533D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=7.98D-07 DE=-4.35D-11 OVMax= 4.58D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693388129196 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693388129196 IErMin= 8 ErrMin= 6.24D-08 ErrMax= 6.24D-08 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 5.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.136D-01-0.220D-01-0.234D-01-0.675D-01-0.342D-02 Coeff-Com: 0.264D+00 0.864D+00 Coeff: 0.183D-02-0.136D-01-0.220D-01-0.234D-01-0.675D-01-0.342D-02 Coeff: 0.264D+00 0.864D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=4.89D-07 DE=-1.15D-11 OVMax= 4.08D-06 Cycle 14 Pass 1 IDiag 1: E= -249.693388129197 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693388129197 IErMin= 9 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 9.15D-14 BMatP= 8.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-03-0.475D-02-0.799D-02-0.806D-02-0.236D-01-0.621D-01 Coeff-Com: 0.702D-01 0.406D+00 0.629D+00 Coeff: 0.750D-03-0.475D-02-0.799D-02-0.806D-02-0.236D-01-0.621D-01 Coeff: 0.702D-01 0.406D+00 0.629D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.32D-07 DE=-9.66D-13 OVMax= 1.04D-06 Cycle 15 Pass 1 IDiag 1: E= -249.693388129200 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693388129200 IErMin=10 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 9.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.554D-03 0.835D-03 0.101D-02 0.254D-02-0.328D-01 Coeff-Com: -0.160D-01 0.296D-01 0.300D+00 0.714D+00 Coeff: -0.226D-04 0.554D-03 0.835D-03 0.101D-02 0.254D-02-0.328D-01 Coeff: -0.160D-01 0.296D-01 0.300D+00 0.714D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.48D-09 MaxDP=7.91D-08 DE=-2.50D-12 OVMax= 5.95D-07 SCF Done: E(RB+HF-LYP) = -249.693388129 A.U. after 15 cycles Convg = 0.8482D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481651080245D+02 PE=-1.023739047462D+03 EE= 2.937248076392D+02 Leave Link 502 at Sun Jun 1 18:46:08 2008, MaxMem= 62914560 cpu: 33.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6121. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:46:09 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:46:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:46:16 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.25496703D+00-1.40183179D+00-1.38357086D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000915503 -0.000057892 0.000050220 2 6 -0.000055830 -0.000300588 -0.000720662 3 6 0.000062192 0.000102499 0.000243691 4 6 -0.000009095 0.000147315 0.000369174 5 6 -0.000127753 -0.000411355 -0.000928860 6 7 0.001099997 0.000486509 0.000528463 7 1 -0.000048249 0.000055120 -0.000080625 8 1 0.000033418 0.000123438 -0.000123328 9 1 0.000055467 -0.000023692 0.000173586 10 1 -0.000012598 0.000007767 -0.000029675 11 1 0.000129969 -0.000040172 -0.000021884 12 1 -0.000393993 -0.000057731 0.000182662 13 1 0.000272639 -0.000070818 -0.000071023 14 1 0.000488116 -0.000385044 -0.000325365 15 1 -0.000578775 0.000424644 0.000753626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099997 RMS 0.000377482 Leave Link 716 at Sun Jun 1 18:46:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001014948 RMS 0.000195769 Search for a local minimum. Step number 35 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 Trust test= 1.47D+00 RLast= 7.58D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00111 0.00254 0.00329 0.00375 0.01336 Eigenvalues --- 0.01681 0.01907 0.01958 0.02064 0.02223 Eigenvalues --- 0.02625 0.03087 0.03581 0.04603 0.05767 Eigenvalues --- 0.07488 0.10548 0.12407 0.12671 0.14067 Eigenvalues --- 0.14741 0.16025 0.16308 0.19648 0.20782 Eigenvalues --- 0.25101 0.35041 0.35177 0.35236 0.35271 Eigenvalues --- 0.35330 0.35474 0.37097 0.38977 0.39636 Eigenvalues --- 0.43588 0.44878 0.55433 0.728741000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22602992D-05. Quartic linear search produced a step of 0.96477. Iteration 1 RMS(Cart)= 0.00845611 RMS(Int)= 0.00014683 Iteration 2 RMS(Cart)= 0.00007387 RMS(Int)= 0.00008909 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72859 -0.00039 0.00092 -0.00035 0.00060 2.72919 R2 2.53991 0.00068 -0.00027 0.00057 0.00036 2.54026 R3 2.05980 0.00003 -0.00002 0.00004 0.00003 2.05983 R4 5.97235 -0.00020 -0.01621 -0.01657 -0.03280 5.93954 R5 2.66449 0.00036 -0.00103 0.00038 -0.00065 2.66384 R6 2.05992 -0.00003 0.00003 -0.00002 0.00001 2.05994 R7 2.66507 0.00018 -0.00005 0.00028 0.00019 2.66525 R8 2.06180 -0.00003 0.00010 0.00001 0.00012 2.06192 R9 2.72410 0.00036 0.00090 0.00122 0.00209 2.72619 R10 2.05982 -0.00002 0.00018 0.00005 0.00023 2.06005 R11 2.54518 -0.00041 -0.00081 -0.00149 -0.00235 2.54283 R12 2.05990 0.00013 -0.00015 0.00019 0.00004 2.05994 R13 4.09378 -0.00032 -0.00038 0.00058 0.00022 4.09400 R14 5.70999 0.00005 -0.00059 -0.01471 -0.01527 5.69471 R15 2.27512 -0.00015 -0.00185 0.00271 0.00090 2.27602 R16 1.40929 -0.00020 0.00009 -0.00004 0.00005 1.40934 R17 1.86856 -0.00101 0.00257 -0.00423 -0.00166 1.86689 A1 2.03663 -0.00017 0.00101 -0.00041 0.00057 2.03721 A2 2.12198 0.00011 -0.00106 0.00033 -0.00078 2.12120 A3 2.10826 0.00005 -0.00100 0.00005 -0.00092 2.10734 A4 1.41146 -0.00007 -0.00403 -0.00008 -0.00415 1.40731 A5 2.07680 0.00000 -0.00044 -0.00056 -0.00100 2.07581 A6 2.04355 0.00011 -0.00120 0.00077 -0.00039 2.04317 A7 2.14123 -0.00011 0.00155 -0.00049 0.00101 2.14224 A8 2.10114 0.00009 -0.00009 0.00049 0.00040 2.10155 A9 2.09122 -0.00007 0.00044 -0.00044 0.00000 2.09122 A10 2.09082 -0.00001 -0.00035 -0.00005 -0.00040 2.09042 A11 2.07699 -0.00008 0.00027 -0.00033 -0.00008 2.07691 A12 2.13946 0.00006 -0.00005 0.00039 0.00036 2.13982 A13 2.04582 0.00002 -0.00075 -0.00028 -0.00103 2.04479 A14 2.03725 -0.00017 0.00023 -0.00078 -0.00049 2.03676 A15 2.12275 0.00013 -0.00101 0.00013 -0.00092 2.12182 A16 2.10684 0.00004 0.00076 0.00060 0.00134 2.10818 A17 1.59801 0.00006 0.00213 0.00031 0.00243 1.60044 A18 2.22679 0.00033 -0.00087 0.00125 0.00034 2.22713 A19 2.02912 -0.00045 -0.00058 -0.00096 -0.00156 2.02756 A20 1.75719 0.00013 0.00073 -0.00103 -0.00022 1.75697 A21 1.49220 0.00002 0.00314 -0.00054 0.00264 1.49484 A22 2.28835 0.00007 0.00177 0.00043 0.00224 2.29059 A23 2.72432 0.00020 0.00255 0.00168 0.00408 2.72840 A24 2.53642 0.00013 0.00732 0.00072 0.00769 2.54411 A25 3.11801 0.00006 0.01163 0.00053 0.01177 3.12978 A26 1.85560 -0.00004 -0.01094 -0.00029 -0.01116 1.84443 A27 3.06619 -0.00006 0.00240 0.00150 0.00380 3.06999 D1 0.12559 0.00003 -0.00007 0.00314 0.00304 0.12863 D2 3.05147 0.00003 -0.00032 0.00168 0.00134 3.05281 D3 -2.82427 0.00004 0.00629 0.00333 0.00957 -2.81470 D4 0.10161 0.00005 0.00604 0.00187 0.00787 0.10948 D5 -1.93543 0.00002 -0.00632 -0.00340 -0.00962 -1.94505 D6 0.30118 -0.00008 -0.00697 -0.00436 -0.01121 0.28997 D7 -0.06652 -0.00005 0.00205 -0.00228 -0.00023 -0.06675 D8 3.07624 -0.00007 0.00573 0.00126 0.00684 3.08308 D9 2.88495 -0.00006 -0.00427 -0.00244 -0.00669 2.87826 D10 -0.25548 -0.00008 -0.00059 0.00111 0.00038 -0.25510 D11 0.91292 0.00011 -0.01020 -0.00638 -0.01646 0.89646 D12 -0.06024 -0.00002 -0.00211 -0.00222 -0.00430 -0.06454 D13 3.08291 -0.00006 -0.00207 -0.00336 -0.00543 3.07748 D14 -2.97344 -0.00006 -0.00147 -0.00084 -0.00231 -2.97574 D15 0.16971 -0.00009 -0.00143 -0.00198 -0.00343 0.16628 D16 -0.06683 -0.00001 0.00269 0.00020 0.00288 -0.06395 D17 -2.98391 -0.00004 0.00559 0.00143 0.00696 -2.97695 D18 3.07321 0.00003 0.00265 0.00134 0.00400 3.07721 D19 0.15613 -0.00001 0.00555 0.00257 0.00808 0.16421 D20 0.12585 -0.00001 -0.00088 0.00081 -0.00008 0.12577 D21 -2.82364 -0.00001 -0.00087 0.00103 0.00020 -2.82345 D22 3.05490 0.00002 -0.00355 -0.00028 -0.00377 3.05113 D23 0.10540 0.00002 -0.00353 -0.00006 -0.00349 0.10191 D24 -3.08097 -0.00006 -0.03608 -0.00610 -0.04238 -3.12335 D25 -0.14101 -0.00005 -0.03797 -0.00590 -0.04406 -0.18507 D26 -0.05959 0.00003 -0.00154 0.00026 -0.00127 -0.06086 D27 1.50644 -0.00005 -0.00940 -0.00211 -0.01145 1.49499 D28 2.89177 0.00004 -0.00176 -0.00001 -0.00181 2.88996 D29 -1.82538 -0.00004 -0.00962 -0.00238 -0.01199 -1.83737 D30 -0.18050 -0.00002 -0.02114 -0.00365 -0.02454 -0.20504 D31 -2.24646 0.00002 -0.01992 -0.01294 -0.03292 -2.27937 D32 2.01579 -0.00011 -0.02194 -0.01255 -0.03458 1.98120 D33 -2.14782 -0.00006 -0.00280 -0.00138 -0.00417 -2.15199 D34 2.73483 0.00007 0.00278 0.00034 0.00312 2.73795 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.035296 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-1.131788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:46:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910109 -0.890394 -0.727276 2 6 0 0.380104 -0.486304 0.553972 3 6 0 1.190922 0.278551 1.416915 4 6 0 2.524321 0.576055 1.066567 5 6 0 3.069081 0.019785 -0.147929 6 7 0 2.210692 -0.634810 -0.951258 7 1 0 0.784961 0.642530 2.362039 8 1 0 0.256877 -1.208784 -1.539707 9 1 0 -0.691354 -0.612734 0.709695 10 1 0 3.227207 1.031814 1.764149 11 1 0 4.144266 -0.032213 -0.319771 12 1 0 1.095342 1.655969 -2.560475 13 1 0 0.564519 2.078507 -2.870137 14 1 0 2.657611 -1.031560 -1.996951 15 1 0 3.032296 -1.363031 -2.848843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444226 0.000000 3 C 2.458220 1.409645 0.000000 4 C 2.823832 2.447249 1.410392 0.000000 5 C 2.413552 2.824782 2.458288 1.442637 0.000000 6 N 1.344250 2.374621 2.735398 2.374063 1.345609 7 H 3.450998 2.169627 1.091121 2.169802 3.450356 8 H 1.090013 2.218255 3.438927 3.888396 3.369707 9 H 2.169484 1.090071 2.199434 3.446903 3.908513 10 H 3.907816 3.446042 2.198734 1.090131 2.169158 11 H 3.370802 3.890827 3.440188 2.217238 1.090071 12 H 3.143070 3.847164 4.210231 4.045198 3.520386 13 H 3.677725 4.282147 4.691592 4.647131 4.233389 14 H 2.164663 3.462881 3.939803 3.462273 2.166452 15 H 3.037781 4.402491 4.927691 4.398697 3.034546 6 7 8 9 10 6 N 0.000000 7 H 3.826518 0.000000 8 H 2.119696 4.350846 0.000000 9 H 3.343818 2.546652 2.512812 0.000000 10 H 3.344305 2.544323 4.975802 4.378530 0.000000 11 H 2.121463 4.351127 4.240797 4.977953 2.513140 12 H 3.013512 5.035329 3.154647 4.362717 4.861768 13 H 3.708649 5.430128 3.559631 4.651364 5.446291 14 H 1.204417 5.030923 2.450307 4.326304 4.327565 15 H 2.192297 6.018811 3.072553 5.204969 5.201247 11 12 13 14 15 11 H 0.000000 12 H 4.143266 0.000000 13 H 4.875869 0.745790 0.000000 14 H 2.453929 3.159280 3.849156 0.000000 15 H 3.066555 3.598515 4.234922 0.987918 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5631745 3.8808782 2.5265537 Leave Link 202 at Sun Jun 1 18:46:21 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.2046687214 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:46:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:46:24 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:46:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.042872149273 Leave Link 401 at Sun Jun 1 18:46:27 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693368853065 DIIS: error= 4.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693368853065 IErMin= 1 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.25D-03 OVMax= 4.06D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693408456143 Delta-E= -0.000039603079 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693408456143 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 3.36D-06 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: 0.165D+00 0.835D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.165D+00 0.835D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.80D-03 DE=-3.96D-05 OVMax= 7.76D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693367685639 Delta-E= 0.000040770505 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693408456143 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 3.36D-06 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.460D-01 0.783D+00 0.263D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.118D-01 0.811D+00 0.201D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.05D-03 DE= 4.08D-05 OVMax= 5.20D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693412152461 Delta-E= -0.000044466822 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693412152461 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 3.36D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.471D-01 0.509D+00 0.878D-01 0.450D+00 Coeff-En: 0.000D+00 0.301D+00 0.000D+00 0.699D+00 Coeff: -0.470D-01 0.509D+00 0.877D-01 0.451D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=5.05D-04 DE=-4.45D-05 OVMax= 1.08D-03 Cycle 5 Pass 0 IDiag 1: E= -249.693414189168 Delta-E= -0.000002036707 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693414189168 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.109D+00-0.121D-01 0.292D+00 0.626D+00 Coeff: -0.145D-01 0.109D+00-0.121D-01 0.292D+00 0.626D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.59D-05 DE=-2.04D-06 OVMax= 1.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693404129511 Delta-E= 0.000010059657 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693404129511 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.59D-05 DE= 1.01D-05 OVMax= 1.40D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693404151659 Delta-E= -0.000000022147 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693404151659 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D+00 0.533D+00 Coeff: 0.467D+00 0.533D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=9.95D-05 DE=-2.21D-08 OVMax= 2.06D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693404151230 Delta-E= 0.000000000428 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693404151659 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D+00 0.450D+00 0.402D+00 Coeff: 0.147D+00 0.450D+00 0.402D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=5.06D-05 DE= 4.28D-10 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693404162154 Delta-E= -0.000000010924 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693404162154 IErMin= 1 ErrMin= 1.34D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.280D+00 0.410D+00 0.337D+00 Coeff: -0.268D-01 0.280D+00 0.410D+00 0.337D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=2.49D-05 DE=-1.09D-08 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693404179857 Delta-E= -0.000000017703 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693404179857 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.170D+00 0.235D+00 0.217D+00 0.400D+00 Coeff: -0.221D-01 0.170D+00 0.235D+00 0.217D+00 0.400D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=6.12D-06 DE=-1.77D-08 OVMax= 1.53D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693404180288 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693404180288 IErMin= 6 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.282D-01 0.421D-02 0.171D-01 0.251D+00 0.705D+00 Coeff: -0.518D-02 0.282D-01 0.421D-02 0.171D-01 0.251D+00 0.705D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.10D-06 DE=-4.30D-10 OVMax= 7.47D-06 Cycle 12 Pass 1 IDiag 1: E= -249.693404180371 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693404180371 IErMin= 7 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.209D-01-0.505D-01-0.512D-01 0.403D-01 0.148D+00 Coeff-Com: 0.932D+00 Coeff: 0.241D-02-0.209D-01-0.505D-01-0.512D-01 0.403D-01 0.148D+00 Coeff: 0.932D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=9.68D-07 DE=-8.30D-11 OVMax= 5.99D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693404180388 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 9.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693404180388 IErMin= 8 ErrMin= 9.53D-08 ErrMax= 9.53D-08 EMaxC= 1.00D-01 BMatC= 8.43D-13 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.145D-01-0.287D-01-0.312D-01-0.110D-01-0.411D-01 Coeff-Com: 0.540D+00 0.584D+00 Coeff: 0.200D-02-0.145D-01-0.287D-01-0.312D-01-0.110D-01-0.411D-01 Coeff: 0.540D+00 0.584D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=3.68D-07 DE=-1.73D-11 OVMax= 1.78D-06 Cycle 14 Pass 1 IDiag 1: E= -249.693404180390 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693404180390 IErMin= 9 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 6.90D-14 BMatP= 8.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.361D-02-0.679D-02-0.720D-02-0.941D-02-0.387D-01 Coeff-Com: 0.136D+00 0.262D+00 0.667D+00 Coeff: 0.560D-03-0.361D-02-0.679D-02-0.720D-02-0.941D-02-0.387D-01 Coeff: 0.136D+00 0.262D+00 0.667D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.32D-07 DE=-1.59D-12 OVMax= 8.21D-07 Cycle 15 Pass 1 IDiag 1: E= -249.693404180389 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -249.693404180390 IErMin=10 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 6.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.269D-04 0.110D-03 0.508D-03-0.502D-02-0.192D-01 Coeff-Com: 0.236D-02 0.746D-01 0.424D+00 0.522D+00 Coeff: 0.457D-04-0.269D-04 0.110D-03 0.508D-03-0.502D-02-0.192D-01 Coeff: 0.236D-02 0.746D-01 0.424D+00 0.522D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=5.62D-08 DE= 4.55D-13 OVMax= 3.78D-07 SCF Done: E(RB+HF-LYP) = -249.693404180 A.U. after 15 cycles Convg = 0.6556D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481652647522D+02 PE=-1.023832295722D+03 EE= 2.937689580677D+02 Leave Link 502 at Sun Jun 1 18:46:45 2008, MaxMem= 62914560 cpu: 33.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:46:46 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:46:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:46:53 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.25610929D+00-1.38848824D+00-1.39011921D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073795 0.000580248 0.000146473 2 6 -0.000073793 -0.000442044 -0.001159314 3 6 -0.000009673 0.000203038 0.000422631 4 6 0.000280432 -0.000350342 0.000059843 5 6 0.000109289 0.000119590 -0.000365199 6 7 0.000699179 0.000206405 0.000501476 7 1 -0.000035208 -0.000004163 -0.000078597 8 1 0.000028477 -0.000131252 -0.000030591 9 1 0.000123504 -0.000038298 0.000274402 10 1 -0.000105591 0.000118538 -0.000066475 11 1 0.000117324 -0.000063991 -0.000090487 12 1 -0.000406738 -0.000040287 0.000158729 13 1 0.000277988 -0.000065599 -0.000063360 14 1 0.000556889 -0.000493109 -0.000548420 15 1 -0.000488283 0.000401266 0.000838891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159314 RMS 0.000389662 Leave Link 716 at Sun Jun 1 18:46:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001042901 RMS 0.000204113 Search for a local minimum. Step number 36 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 Trust test= 1.42D+00 RLast= 9.81D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00085 0.00246 0.00298 0.00363 0.01330 Eigenvalues --- 0.01680 0.01902 0.01958 0.02066 0.02300 Eigenvalues --- 0.02628 0.03072 0.03624 0.04517 0.06012 Eigenvalues --- 0.07525 0.10454 0.12337 0.12944 0.14165 Eigenvalues --- 0.14568 0.16051 0.16092 0.19231 0.20826 Eigenvalues --- 0.24862 0.32676 0.35178 0.35225 0.35254 Eigenvalues --- 0.35360 0.35445 0.37174 0.38614 0.40154 Eigenvalues --- 0.42066 0.44897 0.55383 0.731901000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10109811D-05. Quartic linear search produced a step of 0.73403. Iteration 1 RMS(Cart)= 0.00716615 RMS(Int)= 0.00128969 Iteration 2 RMS(Cart)= 0.00018343 RMS(Int)= 0.00007770 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00007731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72919 -0.00068 0.00044 -0.00081 -0.00034 2.72885 R2 2.54026 0.00068 0.00026 0.00047 0.00080 2.54106 R3 2.05983 0.00004 0.00002 0.00002 0.00004 2.05987 R4 5.93954 -0.00022 -0.02408 -0.01282 -0.03693 5.90261 R5 2.66384 0.00044 -0.00048 0.00042 -0.00006 2.66379 R6 2.05994 -0.00008 0.00001 -0.00005 -0.00004 2.05990 R7 2.66525 0.00028 0.00014 0.00019 0.00028 2.66553 R8 2.06192 -0.00006 0.00009 -0.00001 0.00008 2.06200 R9 2.72619 -0.00002 0.00153 0.00080 0.00228 2.72847 R10 2.06005 -0.00006 0.00017 0.00002 0.00019 2.06024 R11 2.54283 -0.00008 -0.00172 -0.00097 -0.00272 2.54011 R12 2.05994 0.00013 0.00003 0.00014 0.00017 2.06011 R13 4.09400 -0.00022 0.00016 0.00019 0.00036 4.09437 R14 5.69471 0.00011 -0.01121 -0.01212 -0.02330 5.67141 R15 2.27602 -0.00002 0.00066 0.00197 0.00267 2.27869 R16 1.40934 -0.00021 0.00004 -0.00001 0.00002 1.40936 R17 1.86689 -0.00104 -0.00122 -0.00446 -0.00569 1.86121 A1 2.03721 -0.00017 0.00042 -0.00046 -0.00007 2.03714 A2 2.12120 0.00011 -0.00057 0.00068 0.00006 2.12126 A3 2.10734 0.00009 -0.00067 0.00002 -0.00059 2.10675 A4 1.40731 0.00001 -0.00305 0.00025 -0.00285 1.40446 A5 2.07581 0.00002 -0.00073 -0.00025 -0.00098 2.07482 A6 2.04317 0.00016 -0.00028 0.00085 0.00064 2.04380 A7 2.14224 -0.00016 0.00074 -0.00059 0.00008 2.14233 A8 2.10155 0.00006 0.00030 0.00030 0.00061 2.10216 A9 2.09122 -0.00008 0.00000 -0.00028 -0.00029 2.09094 A10 2.09042 0.00002 -0.00030 -0.00002 -0.00033 2.09009 A11 2.07691 0.00001 -0.00006 -0.00018 -0.00026 2.07665 A12 2.13982 -0.00003 0.00026 0.00020 0.00049 2.14030 A13 2.04479 0.00004 -0.00076 -0.00014 -0.00090 2.04389 A14 2.03676 -0.00027 -0.00036 -0.00075 -0.00105 2.03571 A15 2.12182 0.00021 -0.00068 0.00030 -0.00042 2.12141 A16 2.10818 0.00005 0.00098 0.00030 0.00126 2.10944 A17 1.60044 -0.00002 0.00178 -0.00016 0.00161 1.60205 A18 2.22713 0.00036 0.00025 0.00114 0.00136 2.22849 A19 2.02756 -0.00025 -0.00115 -0.00068 -0.00182 2.02574 A20 1.75697 0.00014 -0.00016 -0.00063 -0.00068 1.75630 A21 1.49484 0.00012 0.00194 -0.00031 0.00164 1.49648 A22 2.29059 0.00009 0.00164 0.00080 0.00247 2.29306 A23 2.72840 0.00023 0.00299 0.00167 0.00446 2.73286 A24 2.54411 0.00001 0.00565 0.00050 0.00586 2.54997 A25 3.12978 0.00011 0.00864 0.00061 0.00897 3.13875 A26 1.84443 0.00004 -0.00819 0.00151 -0.00663 1.83780 A27 3.06999 -0.00013 0.00279 -0.00023 0.00249 3.07247 D1 0.12863 0.00004 0.00223 0.00241 0.00461 0.13324 D2 3.05281 0.00011 0.00099 0.00239 0.00334 3.05616 D3 -2.81470 -0.00011 0.00702 0.00102 0.00800 -2.80670 D4 0.10948 -0.00003 0.00578 0.00100 0.00674 0.11622 D5 -1.94505 -0.00001 -0.00706 -0.00446 -0.01137 -1.95642 D6 0.28997 -0.00014 -0.00823 -0.00455 -0.01263 0.27734 D7 -0.06675 -0.00011 -0.00017 -0.00277 -0.00293 -0.06968 D8 3.08308 -0.00019 0.00502 -0.00069 0.00422 3.08730 D9 2.87826 0.00004 -0.00491 -0.00131 -0.00622 2.87204 D10 -0.25510 -0.00004 0.00028 0.00077 0.00093 -0.25417 D11 0.89646 0.00011 -0.01209 -0.00663 -0.01858 0.87788 D12 -0.06454 -0.00002 -0.00316 -0.00131 -0.00443 -0.06898 D13 3.07748 -0.00003 -0.00398 -0.00158 -0.00555 3.07193 D14 -2.97574 -0.00014 -0.00169 -0.00147 -0.00315 -2.97889 D15 0.16628 -0.00015 -0.00252 -0.00174 -0.00427 0.16201 D16 -0.06395 -0.00001 0.00211 0.00020 0.00230 -0.06165 D17 -2.97695 -0.00011 0.00511 0.00081 0.00588 -2.97108 D18 3.07721 0.00000 0.00294 0.00047 0.00342 3.08063 D19 0.16421 -0.00010 0.00593 0.00108 0.00699 0.17120 D20 0.12577 -0.00006 -0.00006 -0.00032 -0.00039 0.12539 D21 -2.82345 -0.00003 0.00014 0.00049 0.00065 -2.82279 D22 3.05113 0.00002 -0.00277 -0.00086 -0.00359 3.04754 D23 0.10191 0.00005 -0.00256 -0.00005 -0.00255 0.09936 D24 -3.12335 -0.00002 -0.03111 -0.00242 -0.03367 3.12616 D25 -0.18507 -0.00001 -0.03234 -0.00309 -0.03558 -0.22065 D26 -0.06086 0.00010 -0.00093 0.00169 0.00077 -0.06010 D27 1.49499 -0.00001 -0.00841 0.00036 -0.00800 1.48699 D28 2.88996 0.00009 -0.00133 0.00089 -0.00046 2.88949 D29 -1.83737 -0.00002 -0.00880 -0.00044 -0.00923 -1.84660 D30 -0.20504 -0.00002 -0.01801 -0.00184 -0.01968 -0.22472 D31 -2.27937 -0.00006 -0.02416 -0.01369 -0.03794 -2.31732 D32 1.98120 0.00002 -0.02539 -0.01314 -0.03863 1.94258 D33 -2.15199 -0.00007 -0.00306 0.00155 -0.00152 -2.15350 D34 2.73795 0.00007 0.00229 0.00253 0.00483 2.74278 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.034099 0.001800 NO RMS Displacement 0.007347 0.001200 NO Predicted change in Energy=-9.065536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:46:56 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911793 -0.889608 -0.729018 2 6 0 0.379986 -0.484827 0.551063 3 6 0 1.189602 0.282728 1.412687 4 6 0 2.524441 0.577615 1.065028 5 6 0 3.071493 0.017580 -0.148142 6 7 0 2.213818 -0.636654 -0.950118 7 1 0 0.781167 0.651989 2.354738 8 1 0 0.259483 -1.203361 -1.544020 9 1 0 -0.691475 -0.611710 0.706246 10 1 0 3.227649 1.030713 1.764174 11 1 0 4.147152 -0.036859 -0.316801 12 1 0 1.093142 1.647138 -2.542431 13 1 0 0.563335 2.065116 -2.859955 14 1 0 2.659640 -1.031326 -1.998690 15 1 0 3.025726 -1.355150 -2.853772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444047 0.000000 3 C 2.457326 1.409616 0.000000 4 C 2.823469 2.447781 1.410539 0.000000 5 C 2.413443 2.825865 2.459269 1.443845 0.000000 6 N 1.344671 2.374771 2.734434 2.373131 1.344170 7 H 3.450092 2.169456 1.091161 2.169767 3.451446 8 H 1.090036 2.218149 3.437397 3.887036 3.368468 9 H 2.169718 1.090050 2.199439 3.447512 3.909720 10 H 3.907279 3.446402 2.199241 1.090231 2.169741 11 H 3.371150 3.891710 3.440984 2.218157 1.090161 12 H 3.123529 3.824078 4.184958 4.025699 3.507414 13 H 3.659604 4.262730 4.671679 4.632935 4.223409 14 H 2.164975 3.463628 3.940208 3.463140 2.166645 15 H 3.033154 4.398898 4.925106 4.398166 3.034290 6 7 8 9 10 6 N 0.000000 7 H 3.825593 0.000000 8 H 2.119741 4.349114 0.000000 9 H 3.344382 2.546200 2.513576 0.000000 10 H 3.342955 2.545088 4.974459 4.379075 0.000000 11 H 2.120996 4.352182 4.240374 4.978895 2.513096 12 H 3.001180 5.006986 3.133235 4.340639 4.845921 13 H 3.697449 5.407162 3.536517 4.632249 5.436095 14 H 1.205830 5.031356 2.448893 4.326976 4.328254 15 H 2.190737 6.016247 3.064407 5.200386 5.201783 11 12 13 14 15 11 H 0.000000 12 H 4.137180 0.000000 13 H 4.871312 0.745803 0.000000 14 H 2.455689 3.150197 3.837215 0.000000 15 H 3.071109 3.584069 4.214454 0.984910 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5678778 3.8904617 2.5282431 Leave Link 202 at Sun Jun 1 18:46:58 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.2621902802 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:46:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:47:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:47:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.042046046955 Leave Link 401 at Sun Jun 1 18:47:04 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693398766900 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693398766900 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 9.16D-06 BMatP= 9.16D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.29D-03 OVMax= 4.00D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693419497761 Delta-E= -0.000020730861 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693419497761 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 9.16D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.318D+00 0.682D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.317D+00 0.683D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.82D-03 DE=-2.07D-05 OVMax= 8.54D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693380707287 Delta-E= 0.000038790474 Rises=F Damp=F DIIS: error= 8.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693419497761 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 8.74D-04 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 4.22D-06 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: -0.137D-01 0.730D+00 0.284D+00 Coeff-En: 0.000D+00 0.762D+00 0.238D+00 Coeff: -0.347D-02 0.754D+00 0.249D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.07D-03 DE= 3.88D-05 OVMax= 5.04D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693425738512 Delta-E= -0.000045031226 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693425738512 IErMin= 4 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 4.22D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.434D-01 0.490D+00 0.123D+00 0.430D+00 Coeff-En: 0.000D+00 0.267D+00 0.000D+00 0.733D+00 Coeff: -0.434D-01 0.490D+00 0.123D+00 0.430D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=4.84D-04 DE=-4.50D-05 OVMax= 1.03D-03 Cycle 5 Pass 0 IDiag 1: E= -249.693428060980 Delta-E= -0.000002322467 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693428060980 IErMin= 5 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.138D+00 0.627D-02 0.261D+00 0.612D+00 Coeff: -0.174D-01 0.138D+00 0.627D-02 0.261D+00 0.612D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=9.28D-05 DE=-2.32D-06 OVMax= 2.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693417544482 Delta-E= 0.000010516498 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693417544482 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=9.28D-05 DE= 1.05D-05 OVMax= 5.89D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693417367421 Delta-E= 0.000000177060 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.693417544482 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 6.33D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D+00 0.284D+00 Coeff: 0.716D+00 0.284D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.32D-04 DE= 1.77D-07 OVMax= 6.43D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693417544847 Delta-E= -0.000000177426 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.693417544847 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D+00 0.293D+00 0.408D+00 Coeff: 0.299D+00 0.293D+00 0.408D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=7.34D-05 DE=-1.77D-07 OVMax= 2.09D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693417605651 Delta-E= -0.000000060804 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693417605651 IErMin= 4 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.152D+00 0.274D+00 0.602D+00 Coeff: -0.274D-01 0.152D+00 0.274D+00 0.602D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=2.09D-05 DE=-6.08D-08 OVMax= 3.09D-05 Cycle 10 Pass 1 IDiag 1: E= -249.693417610173 Delta-E= -0.000000004522 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693417610173 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.879D-01 0.156D+00 0.359D+00 0.422D+00 Coeff: -0.248D-01 0.879D-01 0.156D+00 0.359D+00 0.422D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=3.63D-06 DE=-4.52D-09 OVMax= 8.53D-06 Cycle 11 Pass 1 IDiag 1: E= -249.693417610399 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693417610399 IErMin= 6 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.503D-02 0.258D-02-0.127D-02 0.120D+00 0.878D+00 Coeff: -0.400D-02 0.503D-02 0.258D-02-0.127D-02 0.120D+00 0.878D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=2.22D-06 DE=-2.26D-10 OVMax= 1.18D-05 Cycle 12 Pass 1 IDiag 1: E= -249.693417610457 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693417610457 IErMin= 7 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-02-0.177D-01-0.261D-01-0.799D-01-0.104D+00 0.249D+00 Coeff-Com: 0.975D+00 Coeff: 0.338D-02-0.177D-01-0.261D-01-0.799D-01-0.104D+00 0.249D+00 Coeff: 0.975D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.17D-06 DE=-5.86D-11 OVMax= 6.91D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693417610477 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693417610477 IErMin= 8 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 4.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.653D-02-0.986D-02-0.308D-01-0.494D-01 0.618D-01 Coeff-Com: 0.424D+00 0.610D+00 Coeff: 0.147D-02-0.653D-02-0.986D-02-0.308D-01-0.494D-01 0.618D-01 Coeff: 0.424D+00 0.610D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=1.92D-07 DE=-1.98D-11 OVMax= 8.03D-07 Cycle 14 Pass 1 IDiag 1: E= -249.693417610478 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693417610478 IErMin= 9 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 3.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.158D-02-0.309D-02-0.829D-02-0.183D-01-0.153D-01 Coeff-Com: 0.110D+00 0.435D+00 0.500D+00 Coeff: 0.466D-03-0.158D-02-0.309D-02-0.829D-02-0.183D-01-0.153D-01 Coeff: 0.110D+00 0.435D+00 0.500D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=1.12D-07 DE=-7.39D-13 OVMax= 6.21D-07 Cycle 15 Pass 1 IDiag 1: E= -249.693417610475 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -249.693417610478 IErMin=10 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-04 0.273D-03-0.730D-04 0.360D-03-0.267D-02-0.145D-01 Coeff-Com: 0.989D-02 0.169D+00 0.296D+00 0.541D+00 Coeff: 0.205D-04 0.273D-03-0.730D-04 0.360D-03-0.267D-02-0.145D-01 Coeff: 0.989D-02 0.169D+00 0.296D+00 0.541D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=3.36D-08 DE= 3.35D-12 OVMax= 1.95D-07 SCF Done: E(RB+HF-LYP) = -249.693417610 A.U. after 15 cycles Convg = 0.3881D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481654661831D+02 PE=-1.023939706716D+03 EE= 2.938186326425D+02 Leave Link 502 at Sun Jun 1 18:47:23 2008, MaxMem= 62914560 cpu: 33.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:47:24 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:47:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:47:31 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.25467996D+00-1.37323017D+00-1.39353825D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847169 0.000927312 0.000166385 2 6 -0.000065884 -0.000359843 -0.001162914 3 6 -0.000112587 0.000211169 0.000476050 4 6 0.000470690 -0.000776124 -0.000289908 5 6 0.000321970 0.000621602 0.000246351 6 7 0.000112041 -0.000072330 0.000314009 7 1 -0.000013239 -0.000047074 -0.000063616 8 1 0.000012379 -0.000286233 0.000041216 9 1 0.000150107 -0.000043275 0.000269827 10 1 -0.000167422 0.000193219 -0.000077477 11 1 0.000073089 -0.000073538 -0.000099537 12 1 -0.000415765 -0.000019831 0.000130136 13 1 0.000276079 -0.000053983 -0.000058003 14 1 0.000580285 -0.000575760 -0.000678495 15 1 -0.000374575 0.000354688 0.000785979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162914 RMS 0.000408658 Leave Link 716 at Sun Jun 1 18:47:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000937857 RMS 0.000199378 Search for a local minimum. Step number 37 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 Trust test= 1.48D+00 RLast= 9.54D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00062 0.00225 0.00304 0.00373 0.01331 Eigenvalues --- 0.01690 0.01910 0.01956 0.02076 0.02246 Eigenvalues --- 0.02628 0.03077 0.03661 0.04434 0.06231 Eigenvalues --- 0.07232 0.10238 0.12253 0.13177 0.14069 Eigenvalues --- 0.14209 0.15993 0.16471 0.19256 0.20982 Eigenvalues --- 0.24917 0.30063 0.35186 0.35223 0.35252 Eigenvalues --- 0.35358 0.35539 0.38014 0.38494 0.40434 Eigenvalues --- 0.42194 0.44897 0.55804 0.693261000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04814792D-05. Quartic linear search produced a step of 0.94695. Iteration 1 RMS(Cart)= 0.00075747 RMS(Int)= 0.01173353 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.01173353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72885 -0.00071 -0.00032 -0.00067 -0.00010 2.72876 R2 2.54106 0.00048 0.00075 0.00034 0.00011 2.54117 R3 2.05987 0.00004 0.00004 0.00001 0.00001 2.05988 R4 5.90261 -0.00023 -0.03497 -0.00874 -0.00437 5.89824 R5 2.66379 0.00033 -0.00005 0.00024 0.00002 2.66381 R6 2.05990 -0.00011 -0.00004 -0.00009 -0.00001 2.05988 R7 2.66553 0.00031 0.00026 0.00026 0.00005 2.66558 R8 2.06200 -0.00007 0.00007 -0.00003 0.00000 2.06200 R9 2.72847 -0.00039 0.00216 0.00009 0.00022 2.72869 R10 2.06024 -0.00008 0.00018 0.00000 0.00002 2.06026 R11 2.54011 0.00024 -0.00258 -0.00013 -0.00027 2.53984 R12 2.06011 0.00009 0.00016 0.00008 0.00002 2.06013 R13 4.09437 -0.00005 0.00035 0.00135 0.00017 4.09454 R14 5.67141 0.00016 -0.02207 -0.00573 -0.00278 5.66863 R15 2.27869 0.00010 0.00253 0.00177 0.00043 2.27912 R16 1.40936 -0.00020 0.00002 0.00002 0.00001 1.40937 R17 1.86121 -0.00094 -0.00538 -0.00371 -0.00091 1.86030 A1 2.03714 -0.00012 -0.00006 0.00004 0.00000 2.03713 A2 2.12126 0.00007 0.00006 0.00033 0.00004 2.12130 A3 2.10675 0.00009 -0.00056 0.00016 -0.00004 2.10671 A4 1.40446 0.00005 -0.00270 -0.00032 -0.00030 1.40416 A5 2.07482 0.00002 -0.00093 -0.00031 -0.00012 2.07470 A6 2.04380 0.00015 0.00060 0.00079 0.00014 2.04395 A7 2.14233 -0.00015 0.00008 -0.00046 -0.00004 2.14229 A8 2.10216 0.00000 0.00058 0.00007 0.00007 2.10223 A9 2.09094 -0.00004 -0.00027 -0.00016 -0.00004 2.09089 A10 2.09009 0.00004 -0.00031 0.00009 -0.00002 2.09007 A11 2.07665 0.00013 -0.00025 0.00025 0.00000 2.07665 A12 2.14030 -0.00013 0.00046 -0.00004 0.00004 2.14035 A13 2.04389 0.00003 -0.00085 -0.00009 -0.00009 2.04380 A14 2.03571 -0.00031 -0.00099 -0.00060 -0.00016 2.03555 A15 2.12141 0.00022 -0.00040 0.00035 -0.00001 2.12140 A16 2.10944 0.00007 0.00119 0.00007 0.00013 2.10957 A17 1.60205 -0.00006 0.00152 -0.00020 0.00013 1.60218 A18 2.22849 0.00029 0.00129 0.00045 0.00017 2.22866 A19 2.02574 -0.00002 -0.00173 -0.00046 -0.00022 2.02552 A20 1.75630 0.00014 -0.00064 0.00055 0.00000 1.75629 A21 1.49648 0.00020 0.00155 -0.00037 0.00012 1.49660 A22 2.29306 0.00012 0.00234 0.00142 0.00038 2.29344 A23 2.73286 0.00022 0.00423 0.00176 0.00058 2.73344 A24 2.54997 -0.00007 0.00555 0.00125 0.00067 2.55064 A25 3.13875 0.00016 0.00850 0.00182 0.00102 3.13977 A26 1.83780 0.00007 -0.00628 0.00230 -0.00040 1.83741 A27 3.07247 -0.00018 0.00235 -0.00115 0.00012 3.07259 D1 0.13324 0.00002 0.00437 0.00199 0.00063 0.13388 D2 3.05616 0.00014 0.00317 0.00205 0.00052 3.05668 D3 -2.80670 -0.00021 0.00758 -0.00095 0.00066 -2.80604 D4 0.11622 -0.00009 0.00638 -0.00089 0.00055 0.11677 D5 -1.95642 -0.00004 -0.01077 -0.00615 -0.00168 -1.95810 D6 0.27734 -0.00014 -0.01196 -0.00572 -0.00176 0.27558 D7 -0.06968 -0.00011 -0.00278 -0.00326 -0.00060 -0.07028 D8 3.08730 -0.00024 0.00399 -0.00169 0.00023 3.08752 D9 2.87204 0.00011 -0.00589 -0.00033 -0.00062 2.87142 D10 -0.25417 -0.00002 0.00088 0.00125 0.00021 -0.25396 D11 0.87788 0.00007 -0.01759 -0.00768 -0.00252 0.87536 D12 -0.06898 0.00000 -0.00420 -0.00054 -0.00047 -0.06945 D13 3.07193 0.00001 -0.00526 -0.00094 -0.00062 3.07131 D14 -2.97889 -0.00018 -0.00299 -0.00077 -0.00038 -2.97927 D15 0.16201 -0.00017 -0.00405 -0.00116 -0.00052 0.16149 D16 -0.06165 0.00000 0.00218 -0.00005 0.00021 -0.06144 D17 -2.97108 -0.00015 0.00556 -0.00066 0.00049 -2.97059 D18 3.08063 -0.00001 0.00324 0.00034 0.00036 3.08099 D19 0.17120 -0.00016 0.00662 -0.00026 0.00063 0.17184 D20 0.12539 -0.00010 -0.00037 -0.00088 -0.00013 0.12526 D21 -2.82279 -0.00005 0.00062 0.00016 0.00008 -2.82271 D22 3.04754 0.00002 -0.00340 -0.00031 -0.00037 3.04717 D23 0.09936 0.00007 -0.00241 0.00074 -0.00016 0.09920 D24 3.12616 0.00000 -0.03188 -0.00344 -0.00355 3.12262 D25 -0.22065 0.00002 -0.03369 -0.00347 -0.00373 -0.22438 D26 -0.06010 0.00014 0.00073 0.00269 0.00034 -0.05975 D27 1.48699 0.00002 -0.00757 0.00126 -0.00063 1.48637 D28 2.88949 0.00011 -0.00044 0.00168 0.00012 2.88962 D29 -1.84660 -0.00001 -0.00874 0.00025 -0.00085 -1.84745 D30 -0.22472 -0.00003 -0.01863 -0.00264 -0.00212 -0.22684 D31 -2.31732 -0.00012 -0.03593 -0.01511 -0.00512 -2.32243 D32 1.94258 0.00011 -0.03658 -0.01504 -0.00517 1.93740 D33 -2.15350 -0.00007 -0.00144 0.00216 0.00041 -2.15309 D34 2.74278 0.00007 0.00457 0.00397 0.00119 2.74397 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.791157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:47:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911894 -0.889297 -0.729236 2 6 0 0.379953 -0.484671 0.550780 3 6 0 1.189494 0.283043 1.412349 4 6 0 2.524477 0.577713 1.064950 5 6 0 3.071751 0.017460 -0.148160 6 7 0 2.214116 -0.636726 -0.949977 7 1 0 0.780827 0.652728 2.354136 8 1 0 0.259690 -1.202600 -1.544500 9 1 0 -0.691486 -0.611626 0.706009 10 1 0 3.227711 1.030530 1.764265 11 1 0 4.147453 -0.037215 -0.316548 12 1 0 1.092970 1.646061 -2.540632 13 1 0 0.563376 2.063425 -2.859324 14 1 0 2.659835 -1.031243 -1.998913 15 1 0 3.024891 -1.354200 -2.854211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443996 0.000000 3 C 2.457199 1.409625 0.000000 4 C 2.823409 2.447859 1.410565 0.000000 5 C 2.413470 2.826027 2.459393 1.443962 0.000000 6 N 1.344730 2.374773 2.734303 2.372997 1.344026 7 H 3.449957 2.169440 1.091164 2.169779 3.451577 8 H 1.090039 2.218126 3.437241 3.886901 3.368382 9 H 2.169759 1.090044 2.199418 3.447577 3.909898 10 H 3.907210 3.446463 2.199298 1.090241 2.169794 11 H 3.371231 3.891855 3.441100 2.218271 1.090174 12 H 3.121215 3.821680 4.182487 4.023779 3.505971 13 H 3.657500 4.260897 4.670008 4.631758 4.222360 14 H 2.165070 3.463747 3.940300 3.463282 2.166735 15 H 3.032558 4.398380 4.924711 4.398013 3.034198 6 7 8 9 10 6 N 0.000000 7 H 3.825464 0.000000 8 H 2.119776 4.348930 0.000000 9 H 3.344465 2.546100 2.513717 0.000000 10 H 3.342788 2.545176 4.974329 4.379121 0.000000 11 H 2.120952 4.352326 4.240364 4.979047 2.513123 12 H 2.999711 5.004288 3.130736 4.338446 4.844392 13 H 3.696128 5.405323 3.533823 4.630570 5.435359 14 H 1.206058 5.031448 2.448785 4.327128 4.328384 15 H 2.190487 6.015851 3.063440 5.199811 5.201768 11 12 13 14 15 11 H 0.000000 12 H 4.136404 0.000000 13 H 4.870730 0.745806 0.000000 14 H 2.455902 3.149045 3.835677 0.000000 15 H 3.071535 3.582208 4.211798 0.984429 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5684634 3.8915261 2.5283562 Leave Link 202 at Sun Jun 1 18:47:36 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.2681690832 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:47:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:47:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:47:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:47:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.693419126028 DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693419126028 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.40D-04 OVMax= 4.51D-04 Cycle 2 Pass 1 IDiag 1: E= -249.693419325514 Delta-E= -0.000000199486 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693419325514 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D+00 0.648D+00 Coeff: 0.352D+00 0.648D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=1.95D-04 DE=-1.99D-07 OVMax= 9.48D-04 Cycle 3 Pass 1 IDiag 1: E= -249.693418898819 Delta-E= 0.000000426695 Rises=F Damp=F DIIS: error= 9.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693419325514 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 9.44D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-01 0.695D+00 0.282D+00 Coeff: 0.230D-01 0.695D+00 0.282D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.35D-04 DE= 4.27D-07 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: E= -249.693419424261 Delta-E= -0.000000525442 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693419424261 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.454D+00 0.190D+00 0.395D+00 Coeff: -0.398D-01 0.454D+00 0.190D+00 0.395D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=3.67D-05 DE=-5.25D-07 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: E= -249.693419442194 Delta-E= -0.000000017934 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693419442194 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.152D+00 0.529D-01 0.237D+00 0.579D+00 Coeff: -0.202D-01 0.152D+00 0.529D-01 0.237D+00 0.579D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=1.07D-05 DE=-1.79D-08 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: E= -249.693419443619 Delta-E= -0.000000001424 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693419443619 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.697D-03-0.513D-03 0.857D-01 0.351D+00 0.568D+00 Coeff: -0.436D-02 0.697D-03-0.513D-03 0.857D-01 0.351D+00 0.568D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=4.06D-06 DE=-1.42D-09 OVMax= 1.91D-05 Cycle 7 Pass 1 IDiag 1: E= -249.693419443984 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693419443984 IErMin= 7 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.414D-01-0.127D-01-0.225D-02 0.803D-02 0.298D+00 Coeff-Com: 0.747D+00 Coeff: 0.299D-02-0.414D-01-0.127D-01-0.225D-02 0.803D-02 0.298D+00 Coeff: 0.747D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.95D-06 DE=-3.66D-10 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: E= -249.693419444053 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693419444053 IErMin= 8 ErrMin= 3.14D-07 ErrMax= 3.14D-07 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.224D-01-0.662D-02-0.728D-02-0.500D-01 0.112D+00 Coeff-Com: 0.441D+00 0.531D+00 Coeff: 0.209D-02-0.224D-01-0.662D-02-0.728D-02-0.500D-01 0.112D+00 Coeff: 0.441D+00 0.531D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=8.15D-07 DE=-6.91D-11 OVMax= 3.65D-06 Cycle 9 Pass 1 IDiag 1: E= -249.693419444064 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693419444064 IErMin= 9 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 6.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.240D-02-0.144D-02-0.215D-02-0.315D-01-0.776D-02 Coeff-Com: 0.110D-01 0.269D+00 0.765D+00 Coeff: 0.408D-03-0.240D-02-0.144D-02-0.215D-02-0.315D-01-0.776D-02 Coeff: 0.110D-01 0.269D+00 0.765D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=4.32D-07 DE=-1.03D-11 OVMax= 1.91D-06 Cycle 10 Pass 1 IDiag 1: E= -249.693419444067 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693419444067 IErMin=10 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.124D-02 0.508D-03 0.153D-03-0.918D-03-0.990D-02 Coeff-Com: -0.338D-01 0.153D-01 0.104D+00 0.923D+00 Coeff: -0.866D-04 0.124D-02 0.508D-03 0.153D-03-0.918D-03-0.990D-02 Coeff: -0.338D-01 0.153D-01 0.104D+00 0.923D+00 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=7.06D-08 DE=-3.01D-12 OVMax= 3.52D-07 SCF Done: E(RB+HF-LYP) = -249.693419444 A.U. after 10 cycles Convg = 0.8589D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481654697552D+02 PE=-1.023950680285D+03 EE= 2.938236220021D+02 Leave Link 502 at Sun Jun 1 18:47:58 2008, MaxMem= 62914560 cpu: 28.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6122. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:47:59 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:48:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:48:08 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.25439650D+00-1.37136304D+00-1.39368333D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804120 0.000931885 0.000162167 2 6 -0.000058649 -0.000334692 -0.001136934 3 6 -0.000123063 0.000207772 0.000471185 4 6 0.000478755 -0.000804814 -0.000320430 5 6 0.000337551 0.000655596 0.000293690 6 7 0.000044031 -0.000090531 0.000297393 7 1 -0.000009352 -0.000050486 -0.000060749 8 1 0.000010735 -0.000292889 0.000045560 9 1 0.000149257 -0.000044238 0.000262518 10 1 -0.000170696 0.000195980 -0.000075597 11 1 0.000066975 -0.000074005 -0.000097481 12 1 -0.000417644 -0.000016590 0.000125865 13 1 0.000276570 -0.000053290 -0.000056525 14 1 0.000576583 -0.000576806 -0.000680229 15 1 -0.000356931 0.000347108 0.000769568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136934 RMS 0.000407135 Leave Link 716 at Sun Jun 1 18:48:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000914488 RMS 0.000197190 Search for a local minimum. Step number 38 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 Trust test= 1.02D+00 RLast= 1.16D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00050 0.00206 0.00322 0.00368 0.01337 Eigenvalues --- 0.01695 0.01930 0.01951 0.02012 0.02149 Eigenvalues --- 0.02625 0.03150 0.03553 0.04326 0.05722 Eigenvalues --- 0.06972 0.10422 0.11893 0.12948 0.13691 Eigenvalues --- 0.14143 0.16014 0.16790 0.19677 0.21014 Eigenvalues --- 0.25828 0.28708 0.35188 0.35226 0.35251 Eigenvalues --- 0.35359 0.35587 0.38314 0.38981 0.40167 Eigenvalues --- 0.43101 0.44991 0.56899 0.573151000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.21197855D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00576097 RMS(Int)= 0.00078511 Iteration 2 RMS(Cart)= 0.00002531 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72876 -0.00069 -0.00020 -0.00160 -0.00179 2.72697 R2 2.54117 0.00045 0.00023 0.00071 0.00094 2.54211 R3 2.05988 0.00004 0.00001 0.00001 0.00002 2.05989 R4 5.89824 -0.00023 -0.00874 0.00727 -0.00148 5.89676 R5 2.66381 0.00031 0.00004 0.00141 0.00145 2.66525 R6 2.05988 -0.00011 -0.00002 -0.00007 -0.00009 2.05979 R7 2.66558 0.00030 0.00010 0.00022 0.00031 2.66589 R8 2.06200 -0.00007 0.00001 -0.00011 -0.00010 2.06190 R9 2.72869 -0.00042 0.00044 -0.00038 0.00006 2.72876 R10 2.06026 -0.00008 0.00004 -0.00018 -0.00015 2.06011 R11 2.53984 0.00027 -0.00054 0.00020 -0.00035 2.53950 R12 2.06013 0.00009 0.00005 0.00030 0.00035 2.06048 R13 4.09454 -0.00003 0.00034 0.00020 0.00054 4.09507 R14 5.66863 0.00016 -0.00555 -0.00869 -0.01424 5.65439 R15 2.27912 0.00011 0.00086 0.00166 0.00253 2.28165 R16 1.40937 -0.00020 0.00001 -0.00016 -0.00014 1.40923 R17 1.86030 -0.00091 -0.00182 -0.00690 -0.00872 1.85159 A1 2.03713 -0.00012 -0.00001 -0.00152 -0.00154 2.03559 A2 2.12130 0.00007 0.00007 0.00155 0.00162 2.12292 A3 2.10671 0.00009 -0.00007 0.00124 0.00116 2.10787 A4 1.40416 0.00005 -0.00061 0.00495 0.00433 1.40849 A5 2.07470 0.00003 -0.00025 0.00027 0.00002 2.07472 A6 2.04395 0.00015 0.00029 0.00168 0.00197 2.04592 A7 2.14229 -0.00014 -0.00008 -0.00189 -0.00198 2.14031 A8 2.10223 -0.00001 0.00013 0.00042 0.00055 2.10278 A9 2.09089 -0.00004 -0.00009 -0.00068 -0.00077 2.09012 A10 2.09007 0.00004 -0.00004 0.00026 0.00022 2.09029 A11 2.07665 0.00014 0.00000 -0.00037 -0.00038 2.07628 A12 2.14035 -0.00014 0.00009 0.00029 0.00038 2.14073 A13 2.04380 0.00003 -0.00019 0.00065 0.00046 2.04426 A14 2.03555 -0.00031 -0.00031 -0.00100 -0.00131 2.03424 A15 2.12140 0.00022 -0.00001 0.00124 0.00122 2.12262 A16 2.10957 0.00008 0.00025 -0.00035 -0.00010 2.10946 A17 1.60218 -0.00006 0.00026 -0.00161 -0.00135 1.60083 A18 2.22866 0.00028 0.00034 0.00203 0.00237 2.23103 A19 2.02552 0.00001 -0.00044 -0.00092 -0.00136 2.02416 A20 1.75629 0.00014 -0.00001 -0.00192 -0.00192 1.75437 A21 1.49660 0.00021 0.00024 -0.00252 -0.00227 1.49433 A22 2.29344 0.00012 0.00075 -0.00138 -0.00059 2.29285 A23 2.73344 0.00022 0.00116 -0.00062 0.00050 2.73394 A24 2.55064 -0.00008 0.00133 -0.00686 -0.00556 2.54507 A25 3.13977 0.00016 0.00204 -0.01202 -0.01006 3.12972 A26 1.83741 0.00007 -0.00079 0.01166 0.01088 1.84829 A27 3.07259 -0.00018 0.00024 -0.00314 -0.00292 3.06967 D1 0.13388 0.00001 0.00127 0.00133 0.00259 0.13647 D2 3.05668 0.00014 0.00104 0.00139 0.00243 3.05910 D3 -2.80604 -0.00022 0.00132 -0.00578 -0.00447 -2.81051 D4 0.11677 -0.00009 0.00109 -0.00572 -0.00464 0.11213 D5 -1.95810 -0.00004 -0.00337 0.01228 0.00892 -1.94918 D6 0.27558 -0.00014 -0.00352 0.01257 0.00906 0.28464 D7 -0.07028 -0.00011 -0.00121 -0.00391 -0.00512 -0.07540 D8 3.08752 -0.00024 0.00045 -0.00662 -0.00619 3.08133 D9 2.87142 0.00012 -0.00124 0.00318 0.00194 2.87336 D10 -0.25396 -0.00001 0.00041 0.00048 0.00087 -0.25309 D11 0.87536 0.00006 -0.00504 0.01670 0.01166 0.88703 D12 -0.06945 0.00000 -0.00095 0.00162 0.00068 -0.06877 D13 3.07131 0.00001 -0.00124 0.00106 -0.00018 3.07113 D14 -2.97927 -0.00018 -0.00075 0.00107 0.00032 -2.97895 D15 0.16149 -0.00016 -0.00104 0.00051 -0.00054 0.16094 D16 -0.06144 0.00000 0.00042 -0.00270 -0.00227 -0.06371 D17 -2.97059 -0.00015 0.00098 -0.00571 -0.00474 -2.97533 D18 3.08099 -0.00001 0.00072 -0.00213 -0.00141 3.07958 D19 0.17184 -0.00016 0.00127 -0.00515 -0.00389 0.16795 D20 0.12526 -0.00010 -0.00025 0.00045 0.00020 0.12546 D21 -2.82271 -0.00005 0.00016 0.00114 0.00131 -2.82140 D22 3.04717 0.00002 -0.00074 0.00326 0.00253 3.04971 D23 0.09920 0.00007 -0.00033 0.00395 0.00364 0.10284 D24 3.12262 0.00000 -0.00709 0.04047 0.03334 -3.12723 D25 -0.22438 0.00002 -0.00746 0.04216 0.03466 -0.18972 D26 -0.05975 0.00014 0.00068 0.00296 0.00365 -0.05611 D27 1.48637 0.00002 -0.00126 0.00968 0.00842 1.49479 D28 2.88962 0.00010 0.00025 0.00247 0.00270 2.89232 D29 -1.84745 -0.00001 -0.00170 0.00918 0.00748 -1.83997 D30 -0.22684 -0.00003 -0.00425 0.02253 0.01836 -0.20848 D31 -2.32243 -0.00013 -0.01023 0.03171 0.02148 -2.30096 D32 1.93740 0.00012 -0.01035 0.03325 0.02289 1.96029 D33 -2.15309 -0.00007 0.00082 0.00743 0.00825 -2.14484 D34 2.74397 0.00007 0.00239 0.00163 0.00402 2.74799 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.021031 0.001800 NO RMS Displacement 0.005770 0.001200 NO Predicted change in Energy=-4.887638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:48:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907932 -0.887245 -0.729928 2 6 0 0.379215 -0.487887 0.552009 3 6 0 1.190082 0.279290 1.414064 4 6 0 2.523435 0.578915 1.063982 5 6 0 3.069293 0.021991 -0.151336 6 7 0 2.210371 -0.633158 -0.950678 7 1 0 0.782597 0.645003 2.357848 8 1 0 0.255662 -1.203604 -1.543970 9 1 0 -0.691286 -0.616581 0.711869 10 1 0 3.226384 1.035054 1.761302 11 1 0 4.144714 -0.030780 -0.323299 12 1 0 1.102270 1.643873 -2.544526 13 1 0 0.574505 2.066153 -2.859580 14 1 0 2.656046 -1.029811 -2.000365 15 1 0 3.025733 -1.357829 -2.846401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443049 0.000000 3 C 2.457054 1.410392 0.000000 4 C 2.824463 2.449053 1.410731 0.000000 5 C 2.415153 2.826869 2.459291 1.443996 0.000000 6 N 1.345228 2.373247 2.732317 2.371916 1.343844 7 H 3.449326 2.169610 1.091108 2.170016 3.451540 8 H 1.090048 2.218253 3.438326 3.888648 3.370168 9 H 2.170146 1.089995 2.198910 3.447843 3.910863 10 H 3.908540 3.447914 2.199609 1.090163 2.170060 11 H 3.372779 3.892826 3.441573 2.219195 1.090361 12 H 3.120432 3.828281 4.188106 4.021837 3.496718 13 H 3.656386 4.266169 4.672885 4.626505 4.211550 14 H 2.165696 3.462984 3.939686 3.463497 2.167018 15 H 3.030840 4.394320 4.919485 4.392537 3.028065 6 7 8 9 10 6 N 0.000000 7 H 3.823424 0.000000 8 H 2.120918 4.349620 0.000000 9 H 3.344241 2.544242 2.515973 0.000000 10 H 3.342162 2.545605 4.976103 4.379194 0.000000 11 H 2.120884 4.353052 4.241496 4.980124 2.514934 12 H 2.992175 5.013302 3.134642 4.350931 4.839697 13 H 3.688665 5.411518 3.538899 4.642687 5.426618 14 H 1.207395 5.030788 2.449561 4.328003 4.328867 15 H 2.187174 6.010591 3.064867 5.198747 5.195871 11 12 13 14 15 11 H 0.000000 12 H 4.122473 0.000000 13 H 4.855538 0.745732 0.000000 14 H 2.454943 3.139892 3.828324 0.000000 15 H 3.062552 3.577857 4.210980 0.979817 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5694771 3.8943008 2.5282196 Leave Link 202 at Sun Jun 1 18:48:13 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.2774445709 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:48:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6123. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:48:16 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:48:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.041754128356 Leave Link 401 at Sun Jun 1 18:48:19 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693406331454 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693406331454 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.054 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.10D-03 OVMax= 2.07D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693434816452 Delta-E= -0.000028484998 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693434816452 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 1.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.107D+00 0.893D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.893D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.26D-03 DE=-2.85D-05 OVMax= 6.36D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693411986809 Delta-E= 0.000022829643 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693434816452 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 6.65D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.44D-06 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.933D-02 0.778D+00 0.232D+00 Coeff-En: 0.000D+00 0.820D+00 0.180D+00 Coeff: -0.261D-02 0.808D+00 0.194D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=8.14D-04 DE= 2.28D-05 OVMax= 4.01D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693437034012 Delta-E= -0.000025047203 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693437034012 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 1.44D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.438D-01 0.506D+00 0.866D-01 0.451D+00 Coeff-En: 0.000D+00 0.296D+00 0.000D+00 0.704D+00 Coeff: -0.438D-01 0.506D+00 0.865D-01 0.452D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.28D-04 DE=-2.50D-05 OVMax= 3.37D-04 Cycle 5 Pass 0 IDiag 1: E= -249.693438280399 Delta-E= -0.000001246387 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693438280399 IErMin= 5 ErrMin= 4.00D-05 ErrMax= 4.00D-05 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 9.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.150D+00-0.200D-01 0.254D+00 0.633D+00 Coeff: -0.173D-01 0.150D+00-0.200D-01 0.254D+00 0.633D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=5.85D-05 DE=-1.25D-06 OVMax= 1.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693427260331 Delta-E= 0.000011020069 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693427260331 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=5.85D-05 DE= 1.10D-05 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693427266151 Delta-E= -0.000000005821 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693427266151 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D+00 0.475D+00 Coeff: 0.525D+00 0.475D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=1.09D-04 DE=-5.82D-09 OVMax= 3.05D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693427263646 Delta-E= 0.000000002505 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693427266151 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00 0.442D+00 0.412D+00 Coeff: 0.146D+00 0.442D+00 0.412D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.69D-05 DE= 2.51D-09 OVMax= 2.78D-04 Cycle 9 Pass 1 IDiag 1: E= -249.693427284715 Delta-E= -0.000000021069 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693427284715 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.275D+00 0.409D+00 0.335D+00 Coeff: -0.190D-01 0.275D+00 0.409D+00 0.335D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=2.47D-05 DE=-2.11D-08 OVMax= 1.07D-04 Cycle 10 Pass 1 IDiag 1: E= -249.693427304114 Delta-E= -0.000000019398 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693427304114 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.163D+00 0.259D+00 0.213D+00 0.384D+00 Coeff: -0.190D-01 0.163D+00 0.259D+00 0.213D+00 0.384D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=3.53D-06 DE=-1.94D-08 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693427304434 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693427304434 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 8.51D-12 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02 0.449D-01 0.668D-01 0.644D-01 0.158D+00 0.672D+00 Coeff: -0.606D-02 0.449D-01 0.668D-01 0.644D-01 0.158D+00 0.672D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=9.26D-07 DE=-3.20D-10 OVMax= 3.91D-06 Cycle 12 Pass 1 IDiag 1: E= -249.693427304431 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -249.693427304434 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 5.32D-07 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 8.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.144D-01 0.145D-01 0.266D-01 0.515D-01 0.440D+00 Coeff-Com: 0.455D+00 Coeff: -0.209D-02 0.144D-01 0.145D-01 0.266D-01 0.515D-01 0.440D+00 Coeff: 0.455D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=5.23D-07 DE= 2.27D-12 OVMax= 2.00D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693427304447 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693427304447 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 8.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-03-0.498D-02-0.151D-01-0.910D-03-0.282D-01 0.820D-01 Coeff-Com: 0.208D+00 0.758D+00 Coeff: 0.683D-03-0.498D-02-0.151D-01-0.910D-03-0.282D-01 0.820D-01 Coeff: 0.208D+00 0.758D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.62D-07 DE=-1.60D-11 OVMax= 7.44D-07 Cycle 14 Pass 1 IDiag 1: E= -249.693427304448 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693427304448 IErMin= 9 ErrMin= 4.89D-08 ErrMax= 4.89D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.345D-02-0.799D-02-0.269D-02-0.214D-01-0.144D-01 Coeff-Com: 0.608D-02 0.279D+00 0.765D+00 Coeff: 0.521D-03-0.345D-02-0.799D-02-0.269D-02-0.214D-01-0.144D-01 Coeff: 0.608D-02 0.279D+00 0.765D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=7.59D-08 DE=-1.08D-12 OVMax= 2.49D-07 SCF Done: E(RB+HF-LYP) = -249.693427304 A.U. after 14 cycles Convg = 0.7461D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481651517785D+02 PE=-1.023963099483D+03 EE= 2.938270758287D+02 Leave Link 502 at Sun Jun 1 18:48:36 2008, MaxMem= 62914560 cpu: 31.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6123. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:48:37 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:48:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:48:44 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24900985D+00-1.37145691D+00-1.38741549D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001123 0.000315573 0.000135163 2 6 0.000113325 0.000222285 -0.000283088 3 6 -0.000161133 0.000053569 0.000149665 4 6 0.000170764 -0.000572359 -0.000347605 5 6 0.000156553 0.000508600 0.000284933 6 7 -0.000443915 -0.000106761 0.000045270 7 1 0.000032854 -0.000028120 -0.000015968 8 1 0.000026454 -0.000057793 -0.000035309 9 1 0.000064244 -0.000064507 0.000065972 10 1 -0.000098231 0.000071722 0.000011187 11 1 -0.000024522 -0.000050942 0.000028181 12 1 -0.000387240 -0.000029102 0.000143576 13 1 0.000241279 -0.000029757 -0.000082775 14 1 0.000603460 -0.000523458 -0.000471002 15 1 -0.000292767 0.000291050 0.000371799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603460 RMS 0.000249842 Leave Link 716 at Sun Jun 1 18:48:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000528602 RMS 0.000112675 Search for a local minimum. Step number 39 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 Trust test= 1.61D+00 RLast= 7.05D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00069 0.00216 0.00244 0.00342 0.01292 Eigenvalues --- 0.01658 0.01796 0.01920 0.01960 0.02174 Eigenvalues --- 0.02627 0.03133 0.03392 0.04425 0.04974 Eigenvalues --- 0.07047 0.10699 0.11521 0.12700 0.13256 Eigenvalues --- 0.14126 0.16024 0.16839 0.19816 0.20743 Eigenvalues --- 0.25707 0.26235 0.35188 0.35230 0.35245 Eigenvalues --- 0.35336 0.35452 0.37286 0.38898 0.39770 Eigenvalues --- 0.40407 0.44996 0.50545 0.597931000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.12395578D-05. Quartic linear search produced a step of -0.02507. Iteration 1 RMS(Cart)= 0.00113125 RMS(Int)= 0.01770908 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.01763590 Iteration 3 RMS(Cart)= 0.00004158 RMS(Int)= 0.01756342 Iteration 4 RMS(Cart)= 0.00004118 RMS(Int)= 0.01749163 Iteration 5 RMS(Cart)= 0.00004079 RMS(Int)= 0.01742052 Iteration 6 RMS(Cart)= 0.00004040 RMS(Int)= 0.01735009 Iteration 7 RMS(Cart)= 0.00004002 RMS(Int)= 0.01728031 Iteration 8 RMS(Cart)= 0.00003965 RMS(Int)= 0.01721118 Iteration 9 RMS(Cart)= 0.00003928 RMS(Int)= 0.01714268 Iteration 10 RMS(Cart)= 0.00003891 RMS(Int)= 0.01707482 Iteration 11 RMS(Cart)= 0.00003856 RMS(Int)= 0.01700758 Iteration 12 RMS(Cart)= 0.00003820 RMS(Int)= 0.01694096 Iteration 13 RMS(Cart)= 0.00003785 RMS(Int)= 0.01687493 Iteration 14 RMS(Cart)= 0.00003751 RMS(Int)= 0.01680950 Iteration 15 RMS(Cart)= 0.00003717 RMS(Int)= 0.01674465 Iteration 16 RMS(Cart)= 0.00003684 RMS(Int)= 0.01668039 Iteration 17 RMS(Cart)= 0.00003651 RMS(Int)= 0.01661669 Iteration 18 RMS(Cart)= 0.00003619 RMS(Int)= 0.01655355 Iteration 19 RMS(Cart)= 0.00003587 RMS(Int)= 0.01649096 Iteration 20 RMS(Cart)= 0.00003556 RMS(Int)= 0.01642892 Iteration 21 RMS(Cart)= 0.00003525 RMS(Int)= 0.01636741 Iteration 22 RMS(Cart)= 0.00003494 RMS(Int)= 0.01630644 Iteration 23 RMS(Cart)= 0.00003464 RMS(Int)= 0.01624599 Iteration 24 RMS(Cart)= 0.00003434 RMS(Int)= 0.01618605 Iteration 25 RMS(Cart)= 0.00003405 RMS(Int)= 0.01612662 Iteration 26 RMS(Cart)= 0.00003376 RMS(Int)= 0.01606770 Iteration 27 RMS(Cart)= 0.00003348 RMS(Int)= 0.01600927 Iteration 28 RMS(Cart)= 0.00003319 RMS(Int)= 0.01595132 Iteration 29 RMS(Cart)= 0.00003292 RMS(Int)= 0.01589386 Iteration 30 RMS(Cart)= 0.00003264 RMS(Int)= 0.01583688 Iteration 31 RMS(Cart)= 0.00003237 RMS(Int)= 0.01578036 Iteration 32 RMS(Cart)= 0.00003211 RMS(Int)= 0.01572430 Iteration 33 RMS(Cart)= 0.00003184 RMS(Int)= 0.01566870 Iteration 34 RMS(Cart)= 0.00003158 RMS(Int)= 0.01561355 Iteration 35 RMS(Cart)= 0.00003133 RMS(Int)= 0.01555885 Iteration 36 RMS(Cart)= 0.00003107 RMS(Int)= 0.01550459 Iteration 37 RMS(Cart)= 0.00003082 RMS(Int)= 0.01545076 Iteration 38 RMS(Cart)= 0.00003058 RMS(Int)= 0.01539735 Iteration 39 RMS(Cart)= 0.00003034 RMS(Int)= 0.01534437 Iteration 40 RMS(Cart)= 0.00003009 RMS(Int)= 0.01529181 Iteration 41 RMS(Cart)= 0.00002986 RMS(Int)= 0.01523966 Iteration 42 RMS(Cart)= 0.00002962 RMS(Int)= 0.01518791 Iteration 43 RMS(Cart)= 0.00002939 RMS(Int)= 0.01513657 Iteration 44 RMS(Cart)= 0.00002916 RMS(Int)= 0.01508562 Iteration 45 RMS(Cart)= 0.00002894 RMS(Int)= 0.01503506 Iteration 46 RMS(Cart)= 0.00002872 RMS(Int)= 0.01498490 Iteration 47 RMS(Cart)= 0.00002850 RMS(Int)= 0.01493511 Iteration 48 RMS(Cart)= 0.00002828 RMS(Int)= 0.01488570 Iteration 49 RMS(Cart)= 0.00002806 RMS(Int)= 0.01483666 Iteration 50 RMS(Cart)= 0.00000000 RMS(Int)= 0.01483666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72697 -0.00017 0.00004 -0.00106 -0.00025 2.72672 R2 2.54211 -0.00006 -0.00002 0.00090 0.00022 2.54234 R3 2.05989 0.00003 0.00000 0.00013 0.00003 2.05992 R4 5.89676 -0.00019 0.00004 -0.06310 -0.01551 5.88125 R5 2.66525 -0.00012 -0.00004 -0.00043 -0.00012 2.66514 R6 2.05979 -0.00005 0.00000 -0.00023 -0.00006 2.05974 R7 2.66589 0.00000 -0.00001 0.00057 0.00013 2.66603 R8 2.06190 -0.00004 0.00000 0.00008 0.00002 2.06192 R9 2.72876 -0.00035 0.00000 0.00266 0.00065 2.72941 R10 2.06011 -0.00003 0.00000 0.00030 0.00008 2.06019 R11 2.53950 0.00017 0.00001 -0.00340 -0.00084 2.53866 R12 2.06048 -0.00003 -0.00001 0.00015 0.00004 2.06052 R13 4.09507 0.00007 -0.00001 0.00501 0.00123 4.09630 R14 5.65439 0.00013 0.00036 -0.03148 -0.00765 5.64674 R15 2.28165 0.00022 -0.00006 0.01011 0.00247 2.28412 R16 1.40923 -0.00015 0.00000 0.00022 0.00006 1.40929 R17 1.85159 -0.00053 0.00022 -0.01406 -0.00340 1.84819 A1 2.03559 -0.00001 0.00004 0.00080 0.00020 2.03580 A2 2.12292 0.00004 -0.00004 0.00005 0.00000 2.12291 A3 2.10787 -0.00003 -0.00003 -0.00073 -0.00018 2.10769 A4 1.40849 -0.00007 -0.00011 -0.00823 -0.00206 1.40643 A5 2.07472 0.00006 0.00000 -0.00178 -0.00044 2.07428 A6 2.04592 0.00000 -0.00005 0.00184 0.00045 2.04637 A7 2.14031 -0.00004 0.00005 -0.00009 -0.00002 2.14029 A8 2.10278 -0.00010 -0.00001 0.00040 0.00010 2.10287 A9 2.09012 0.00007 0.00002 -0.00009 -0.00002 2.09010 A10 2.09029 0.00003 -0.00001 -0.00031 -0.00008 2.09021 A11 2.07628 0.00017 0.00001 0.00061 0.00015 2.07643 A12 2.14073 -0.00015 -0.00001 0.00009 0.00002 2.14075 A13 2.04426 0.00000 -0.00001 -0.00143 -0.00035 2.04391 A14 2.03424 -0.00011 0.00003 -0.00189 -0.00045 2.03380 A15 2.12262 0.00003 -0.00003 -0.00044 -0.00012 2.12250 A16 2.10946 0.00007 0.00000 0.00139 0.00034 2.10980 A17 1.60083 -0.00005 0.00003 0.00053 0.00014 1.60096 A18 2.23103 0.00000 -0.00006 0.00131 0.00030 2.23133 A19 2.02416 0.00021 0.00003 -0.00110 -0.00026 2.02390 A20 1.75437 0.00012 0.00005 0.00327 0.00083 1.75520 A21 1.49433 0.00015 0.00006 0.00234 0.00059 1.49492 A22 2.29285 0.00014 0.00001 0.00809 0.00199 2.29484 A23 2.73394 0.00014 -0.00001 0.01125 0.00273 2.73668 A24 2.54507 -0.00003 0.00014 0.01416 0.00347 2.54855 A25 3.12972 0.00013 0.00025 0.02282 0.00564 3.13536 A26 1.84829 -0.00005 -0.00027 -0.00606 -0.00155 1.84674 A27 3.06967 -0.00012 0.00007 -0.00078 -0.00018 3.06949 D1 0.13647 -0.00006 -0.00006 0.00887 0.00216 0.13863 D2 3.05910 0.00005 -0.00006 0.00868 0.00212 3.06122 D3 -2.81051 -0.00012 0.00011 0.00823 0.00205 -2.80846 D4 0.11213 -0.00002 0.00012 0.00805 0.00200 0.11413 D5 -1.94918 -0.00003 -0.00022 -0.02258 -0.00559 -1.95477 D6 0.28464 -0.00002 -0.00023 -0.02186 -0.00542 0.27923 D7 -0.07540 0.00001 0.00013 -0.01011 -0.00245 -0.07786 D8 3.08133 -0.00012 0.00016 0.00137 0.00036 3.08169 D9 2.87336 0.00008 -0.00005 -0.00939 -0.00232 2.87104 D10 -0.25309 -0.00005 -0.00002 0.00209 0.00049 -0.25260 D11 0.88703 -0.00001 -0.00029 -0.03327 -0.00824 0.87879 D12 -0.06877 0.00003 -0.00002 -0.00620 -0.00152 -0.07030 D13 3.07113 0.00005 0.00000 -0.00719 -0.00177 3.06936 D14 -2.97895 -0.00009 -0.00001 -0.00624 -0.00154 -2.98049 D15 0.16094 -0.00007 0.00001 -0.00724 -0.00178 0.15917 D16 -0.06371 0.00003 0.00006 0.00365 0.00091 -0.06280 D17 -2.97533 -0.00007 0.00012 0.00761 0.00190 -2.97344 D18 3.07958 0.00002 0.00004 0.00464 0.00115 3.08073 D19 0.16795 -0.00009 0.00010 0.00861 0.00214 0.17009 D20 0.12546 -0.00009 -0.00001 -0.00380 -0.00094 0.12452 D21 -2.82140 -0.00005 -0.00003 0.00140 0.00034 -2.82107 D22 3.04971 -0.00001 -0.00006 -0.00736 -0.00182 3.04788 D23 0.10284 0.00003 -0.00009 -0.00217 -0.00055 0.10229 D24 -3.12723 -0.00003 -0.00084 -0.06598 -0.01647 3.13948 D25 -0.18972 -0.00002 -0.00087 -0.07059 -0.01761 -0.20733 D26 -0.05611 0.00008 -0.00009 0.00750 0.00182 -0.05428 D27 1.49479 0.00001 -0.00021 -0.00820 -0.00206 1.49273 D28 2.89232 0.00003 -0.00007 0.00214 0.00051 2.89283 D29 -1.83997 -0.00004 -0.00019 -0.01356 -0.00338 -1.84335 D30 -0.20848 -0.00005 -0.00046 -0.04167 -0.01036 -0.21884 D31 -2.30096 -0.00010 -0.00054 -0.06585 -0.01635 -2.31731 D32 1.96029 0.00008 -0.00057 -0.06592 -0.01638 1.94391 D33 -2.14484 -0.00005 -0.00021 0.00312 0.00096 -2.14388 D34 2.74799 0.00005 -0.00010 0.01799 0.00465 2.75264 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.011746 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-6.765384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:48:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908508 -0.885529 -0.730653 2 6 0 0.379120 -0.486746 0.551039 3 6 0 1.189762 0.280403 1.413230 4 6 0 2.523752 0.578802 1.064254 5 6 0 3.070375 0.021491 -0.150951 6 7 0 2.211677 -0.633369 -0.950022 7 1 0 0.781604 0.647328 2.356265 8 1 0 0.256589 -1.200073 -1.545702 9 1 0 -0.691345 -0.615609 0.710802 10 1 0 3.226877 1.033356 1.762494 11 1 0 4.145955 -0.032433 -0.321676 12 1 0 1.100269 1.639688 -2.539640 13 1 0 0.573286 2.059938 -2.858764 14 1 0 2.657711 -1.029893 -2.001112 15 1 0 3.022811 -1.353971 -2.848576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442918 0.000000 3 C 2.456570 1.410330 0.000000 4 C 2.823999 2.449128 1.410800 0.000000 5 C 2.415038 2.827357 2.459757 1.444339 0.000000 6 N 1.345347 2.373383 2.732079 2.371510 1.343398 7 H 3.448886 2.169552 1.091119 2.170039 3.451996 8 H 1.090065 2.218146 3.437717 3.887968 3.369709 9 H 2.170295 1.089966 2.198819 3.447955 3.911400 10 H 3.908035 3.447906 2.199718 1.090203 2.170170 11 H 3.372847 3.893209 3.441925 2.219449 1.090380 12 H 3.112222 3.820219 4.181010 4.017441 3.493667 13 H 3.649247 4.260288 4.668696 4.624733 4.209866 14 H 2.166707 3.464168 3.940747 3.464436 2.167671 15 H 3.029078 4.393013 4.918764 4.392597 3.028422 6 7 8 9 10 6 N 0.000000 7 H 3.823196 0.000000 8 H 2.120933 4.349008 0.000000 9 H 3.344576 2.544039 2.516344 0.000000 10 H 3.341609 2.545769 4.975437 4.379224 0.000000 11 H 2.120701 4.353424 4.241319 4.980520 2.514832 12 H 2.988126 5.005617 3.124732 4.342996 4.837195 13 H 3.685312 5.406976 3.528754 4.636772 5.426919 14 H 1.208704 5.031856 2.449845 4.329236 4.329628 15 H 2.186712 6.009873 3.061559 5.197048 5.196436 11 12 13 14 15 11 H 0.000000 12 H 4.122082 0.000000 13 H 4.855800 0.745762 0.000000 14 H 2.455668 3.137243 3.824584 0.000000 15 H 3.064823 3.571219 4.201791 0.978018 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5716645 3.8972516 2.5283397 Leave Link 202 at Sun Jun 1 18:48:49 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.2945612775 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:48:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:48:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:48:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:49:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.693428961390 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693428961390 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.74D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=5.81D-05 MaxDP=5.73D-04 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: E= -249.693432927555 Delta-E= -0.000003966164 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693432927555 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 6.16D-07 BMatP= 1.74D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.259D+00 0.741D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.258D+00 0.742D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.01D-05 MaxDP=7.18D-04 DE=-3.97D-06 OVMax= 3.51D-03 Cycle 3 Pass 1 IDiag 1: E= -249.693426294203 Delta-E= 0.000006633351 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693432927555 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 6.16D-07 IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01 Coeff-Com: 0.199D-01 0.720D+00 0.260D+00 Coeff-En: 0.000D+00 0.775D+00 0.225D+00 Coeff: 0.685D-02 0.756D+00 0.237D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=4.68D-04 DE= 6.63D-06 OVMax= 2.18D-03 Cycle 4 Pass 1 IDiag 1: E= -249.693433946988 Delta-E= -0.000007652785 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693433946988 IErMin= 4 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 6.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.492D+00 0.133D+00 0.417D+00 Coeff: -0.420D-01 0.492D+00 0.133D+00 0.417D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.19D-06 MaxDP=1.49D-04 DE=-7.65D-06 OVMax= 3.86D-04 Cycle 5 Pass 1 IDiag 1: E= -249.693434325606 Delta-E= -0.000000378618 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693434325606 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.170D+00 0.257D-01 0.239D+00 0.586D+00 Coeff: -0.198D-01 0.170D+00 0.257D-01 0.239D+00 0.586D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.03D-05 DE=-3.79D-07 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: E= -249.693434343518 Delta-E= -0.000000017912 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693434343518 IErMin= 6 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 2.58D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02 0.107D-01-0.458D-02 0.812D-01 0.365D+00 0.552D+00 Coeff: -0.444D-02 0.107D-01-0.458D-02 0.812D-01 0.365D+00 0.552D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.46D-05 DE=-1.79D-08 OVMax= 7.74D-05 Cycle 7 Pass 1 IDiag 1: E= -249.693434349449 Delta-E= -0.000000005931 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693434349449 IErMin= 7 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 2.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.419D-01-0.814D-02-0.776D-02 0.276D-01 0.316D+00 Coeff-Com: 0.711D+00 Coeff: 0.291D-02-0.419D-01-0.814D-02-0.776D-02 0.276D-01 0.316D+00 Coeff: 0.711D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=1.15D-05 DE=-5.93D-09 OVMax= 3.78D-05 Cycle 8 Pass 1 IDiag 1: E= -249.693434350533 Delta-E= -0.000000001083 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693434350533 IErMin= 8 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 9.87D-11 BMatP= 5.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.242D-01-0.381D-02-0.114D-01-0.473D-01 0.119D+00 Coeff-Com: 0.415D+00 0.550D+00 Coeff: 0.214D-02-0.242D-01-0.381D-02-0.114D-01-0.473D-01 0.119D+00 Coeff: 0.415D+00 0.550D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=3.17D-06 DE=-1.08D-09 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: E= -249.693434350696 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.693434350696 IErMin= 9 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 9.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-03-0.304D-02-0.129D-02-0.247D-02-0.336D-01-0.631D-02 Coeff-Com: -0.136D-02 0.277D+00 0.771D+00 Coeff: 0.444D-03-0.304D-02-0.129D-02-0.247D-02-0.336D-01-0.631D-02 Coeff: -0.136D-02 0.277D+00 0.771D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.73D-06 DE=-1.63D-10 OVMax= 8.31D-06 Cycle 10 Pass 1 IDiag 1: E= -249.693434350749 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693434350749 IErMin=10 ErrMin= 8.37D-08 ErrMax= 8.37D-08 EMaxC= 1.00D-01 BMatC= 3.30D-13 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-04 0.126D-02 0.256D-03 0.339D-03-0.144D-02-0.908D-02 Coeff-Com: -0.343D-01 0.177D-01 0.102D+00 0.924D+00 Coeff: -0.821D-04 0.126D-02 0.256D-03 0.339D-03-0.144D-02-0.908D-02 Coeff: -0.343D-01 0.177D-01 0.102D+00 0.924D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=2.97D-07 DE=-5.33D-11 OVMax= 2.10D-06 Cycle 11 Pass 1 IDiag 1: E= -249.693434350751 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.693434350751 IErMin=11 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 3.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-04 0.767D-03 0.249D-03 0.264D-03 0.171D-02-0.381D-02 Coeff-Com: -0.168D-01-0.824D-02 0.341D-02 0.468D+00 0.554D+00 Coeff: -0.649D-04 0.767D-03 0.249D-03 0.264D-03 0.171D-02-0.381D-02 Coeff: -0.168D-01-0.824D-02 0.341D-02 0.468D+00 0.554D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=8.91D-08 DE=-1.48D-12 OVMax= 6.00D-07 SCF Done: E(RB+HF-LYP) = -249.693434351 A.U. after 11 cycles Convg = 0.9549D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481652516620D+02 PE=-1.023993879493D+03 EE= 2.938406322027D+02 Leave Link 502 at Sun Jun 1 18:49:17 2008, MaxMem= 62914560 cpu: 31.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:49:18 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:49:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:49:25 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24815484D+00-1.36401142D+00-1.38659227D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079746 0.000279107 0.000062961 2 6 0.000111940 0.000256927 -0.000210412 3 6 -0.000184931 0.000040877 0.000147651 4 6 0.000206195 -0.000614197 -0.000416134 5 6 0.000234531 0.000547164 0.000374811 6 7 -0.000562281 -0.000107638 0.000031956 7 1 0.000036295 -0.000032386 -0.000012786 8 1 0.000014908 -0.000072183 -0.000019015 9 1 0.000057385 -0.000059404 0.000039169 10 1 -0.000103302 0.000081458 0.000009651 11 1 -0.000027728 -0.000048209 0.000028474 12 1 -0.000400439 -0.000012295 0.000125912 13 1 0.000249864 -0.000034153 -0.000073051 14 1 0.000514134 -0.000488721 -0.000431430 15 1 -0.000226316 0.000263654 0.000342243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614197 RMS 0.000253672 Leave Link 716 at Sun Jun 1 18:49:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468056 RMS 0.000115190 Search for a local minimum. Step number 40 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 Trust test= 1.04D+00 RLast= 4.28D-02 DXMaxT set to 4.21D-01 Eigenvalues --- 0.00049 0.00220 0.00282 0.00325 0.01309 Eigenvalues --- 0.01576 0.01763 0.01945 0.01961 0.02156 Eigenvalues --- 0.02626 0.03043 0.03308 0.04392 0.04685 Eigenvalues --- 0.07167 0.10226 0.11379 0.12534 0.13292 Eigenvalues --- 0.14111 0.16025 0.16183 0.19451 0.20718 Eigenvalues --- 0.24764 0.26483 0.35191 0.35210 0.35250 Eigenvalues --- 0.35320 0.35493 0.37024 0.39163 0.40179 Eigenvalues --- 0.41545 0.44900 0.50922 0.592531000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.03579207D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00050837 RMS(Int)= 0.00718193 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00715804 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00713431 Iteration 4 RMS(Cart)= 0.00001500 RMS(Int)= 0.00711075 Iteration 5 RMS(Cart)= 0.00001490 RMS(Int)= 0.00708735 Iteration 6 RMS(Cart)= 0.00001480 RMS(Int)= 0.00706410 Iteration 7 RMS(Cart)= 0.00001470 RMS(Int)= 0.00704102 Iteration 8 RMS(Cart)= 0.00001460 RMS(Int)= 0.00701809 Iteration 9 RMS(Cart)= 0.00001450 RMS(Int)= 0.00699532 Iteration 10 RMS(Cart)= 0.00001440 RMS(Int)= 0.00697269 Iteration 11 RMS(Cart)= 0.00001431 RMS(Int)= 0.00695022 Iteration 12 RMS(Cart)= 0.00001421 RMS(Int)= 0.00692790 Iteration 13 RMS(Cart)= 0.00001412 RMS(Int)= 0.00690573 Iteration 14 RMS(Cart)= 0.00001402 RMS(Int)= 0.00688370 Iteration 15 RMS(Cart)= 0.00001393 RMS(Int)= 0.00686182 Iteration 16 RMS(Cart)= 0.00001384 RMS(Int)= 0.00684009 Iteration 17 RMS(Cart)= 0.00001375 RMS(Int)= 0.00681849 Iteration 18 RMS(Cart)= 0.00001366 RMS(Int)= 0.00679704 Iteration 19 RMS(Cart)= 0.00001357 RMS(Int)= 0.00677572 Iteration 20 RMS(Cart)= 0.00001348 RMS(Int)= 0.00675455 Iteration 21 RMS(Cart)= 0.00001340 RMS(Int)= 0.00673351 Iteration 22 RMS(Cart)= 0.00001331 RMS(Int)= 0.00671260 Iteration 23 RMS(Cart)= 0.00001322 RMS(Int)= 0.00669184 Iteration 24 RMS(Cart)= 0.00001314 RMS(Int)= 0.00667120 Iteration 25 RMS(Cart)= 0.00001306 RMS(Int)= 0.00665069 Iteration 26 RMS(Cart)= 0.00001297 RMS(Int)= 0.00663032 Iteration 27 RMS(Cart)= 0.00001289 RMS(Int)= 0.00661007 Iteration 28 RMS(Cart)= 0.00001281 RMS(Int)= 0.00658995 Iteration 29 RMS(Cart)= 0.00001273 RMS(Int)= 0.00656996 Iteration 30 RMS(Cart)= 0.00001265 RMS(Int)= 0.00655009 Iteration 31 RMS(Cart)= 0.00001257 RMS(Int)= 0.00653035 Iteration 32 RMS(Cart)= 0.00001249 RMS(Int)= 0.00651073 Iteration 33 RMS(Cart)= 0.00001241 RMS(Int)= 0.00649123 Iteration 34 RMS(Cart)= 0.00001234 RMS(Int)= 0.00647185 Iteration 35 RMS(Cart)= 0.00001226 RMS(Int)= 0.00645259 Iteration 36 RMS(Cart)= 0.00001219 RMS(Int)= 0.00643345 Iteration 37 RMS(Cart)= 0.00001211 RMS(Int)= 0.00641443 Iteration 38 RMS(Cart)= 0.00001204 RMS(Int)= 0.00639552 Iteration 39 RMS(Cart)= 0.00001196 RMS(Int)= 0.00637673 Iteration 40 RMS(Cart)= 0.00001189 RMS(Int)= 0.00635805 Iteration 41 RMS(Cart)= 0.00001182 RMS(Int)= 0.00633948 Iteration 42 RMS(Cart)= 0.00001175 RMS(Int)= 0.00632103 Iteration 43 RMS(Cart)= 0.00001168 RMS(Int)= 0.00630269 Iteration 44 RMS(Cart)= 0.00001161 RMS(Int)= 0.00628445 Iteration 45 RMS(Cart)= 0.00001154 RMS(Int)= 0.00626633 Iteration 46 RMS(Cart)= 0.00001147 RMS(Int)= 0.00624831 Iteration 47 RMS(Cart)= 0.00001140 RMS(Int)= 0.00623040 Iteration 48 RMS(Cart)= 0.00001133 RMS(Int)= 0.00621260 Iteration 49 RMS(Cart)= 0.00001127 RMS(Int)= 0.00619490 Iteration 50 RMS(Cart)= 0.00001120 RMS(Int)= 0.00617730 Iteration 51 RMS(Cart)= 0.00001114 RMS(Int)= 0.00615981 Iteration 52 RMS(Cart)= 0.00001107 RMS(Int)= 0.00614242 Iteration 53 RMS(Cart)= 0.00001101 RMS(Int)= 0.00612513 Iteration 54 RMS(Cart)= 0.00001094 RMS(Int)= 0.00610794 Iteration 55 RMS(Cart)= 0.00001088 RMS(Int)= 0.00609085 Iteration 56 RMS(Cart)= 0.00001082 RMS(Int)= 0.00607386 Iteration 57 RMS(Cart)= 0.00001075 RMS(Int)= 0.00605697 Iteration 58 RMS(Cart)= 0.00001069 RMS(Int)= 0.00604017 Iteration 59 RMS(Cart)= 0.00001063 RMS(Int)= 0.00602347 Iteration 60 RMS(Cart)= 0.00001057 RMS(Int)= 0.00600686 Iteration 61 RMS(Cart)= 0.00001051 RMS(Int)= 0.00599035 Iteration 62 RMS(Cart)= 0.00001045 RMS(Int)= 0.00597393 Iteration 63 RMS(Cart)= 0.00001039 RMS(Int)= 0.00595761 Iteration 64 RMS(Cart)= 0.00001033 RMS(Int)= 0.00594138 Iteration 65 RMS(Cart)= 0.00001028 RMS(Int)= 0.00592523 Iteration 66 RMS(Cart)= 0.00001022 RMS(Int)= 0.00590918 Iteration 67 RMS(Cart)= 0.00001016 RMS(Int)= 0.00589322 Iteration 68 RMS(Cart)= 0.00001011 RMS(Int)= 0.00587734 Iteration 69 RMS(Cart)= 0.00001005 RMS(Int)= 0.00586156 Iteration 70 RMS(Cart)= 0.00000999 RMS(Int)= 0.00584586 Iteration 71 RMS(Cart)= 0.00000994 RMS(Int)= 0.00583025 Iteration 72 RMS(Cart)= 0.00000988 RMS(Int)= 0.00581472 Iteration 73 RMS(Cart)= 0.00000983 RMS(Int)= 0.00579928 Iteration 74 RMS(Cart)= 0.00000978 RMS(Int)= 0.00578392 Iteration 75 RMS(Cart)= 0.00000972 RMS(Int)= 0.00576865 Iteration 76 RMS(Cart)= 0.00000967 RMS(Int)= 0.00575346 Iteration 77 RMS(Cart)= 0.00000962 RMS(Int)= 0.00573835 Iteration 78 RMS(Cart)= 0.00000957 RMS(Int)= 0.00572332 Iteration 79 RMS(Cart)= 0.00000951 RMS(Int)= 0.00570838 Iteration 80 RMS(Cart)= 0.00000946 RMS(Int)= 0.00569351 Iteration 81 RMS(Cart)= 0.00000941 RMS(Int)= 0.00567873 Iteration 82 RMS(Cart)= 0.00000936 RMS(Int)= 0.00566402 Iteration 83 RMS(Cart)= 0.00000931 RMS(Int)= 0.00564939 Iteration 84 RMS(Cart)= 0.00000926 RMS(Int)= 0.00563484 Iteration 85 RMS(Cart)= 0.00000921 RMS(Int)= 0.00562037 Iteration 86 RMS(Cart)= 0.00000917 RMS(Int)= 0.00560597 Iteration 87 RMS(Cart)= 0.00000912 RMS(Int)= 0.00559165 Iteration 88 RMS(Cart)= 0.00000907 RMS(Int)= 0.00557740 Iteration 89 RMS(Cart)= 0.00000902 RMS(Int)= 0.00556323 Iteration 90 RMS(Cart)= 0.00000897 RMS(Int)= 0.00554914 Iteration 91 RMS(Cart)= 0.00000893 RMS(Int)= 0.00553511 Iteration 92 RMS(Cart)= 0.00000888 RMS(Int)= 0.00552116 Iteration 93 RMS(Cart)= 0.00000884 RMS(Int)= 0.00550728 Iteration 94 RMS(Cart)= 0.00000879 RMS(Int)= 0.00549347 Iteration 95 RMS(Cart)= 0.00000874 RMS(Int)= 0.00547974 Iteration 96 RMS(Cart)= 0.00000870 RMS(Int)= 0.00546607 Iteration 97 RMS(Cart)= 0.00000865 RMS(Int)= 0.00545248 Iteration 98 RMS(Cart)= 0.00000861 RMS(Int)= 0.00543895 Iteration 99 RMS(Cart)= 0.00000857 RMS(Int)= 0.00542549 Iteration100 RMS(Cart)= 0.00000852 RMS(Int)= 0.00541210 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00050656 RMS(Int)= 0.00729770 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00727451 Iteration 3 RMS(Cart)= 0.00001438 RMS(Int)= 0.00725148 Iteration 4 RMS(Cart)= 0.00001429 RMS(Int)= 0.00722859 Iteration 5 RMS(Cart)= 0.00001420 RMS(Int)= 0.00720586 Iteration 6 RMS(Cart)= 0.00001410 RMS(Int)= 0.00718327 Iteration 7 RMS(Cart)= 0.00001401 RMS(Int)= 0.00716083 Iteration 8 RMS(Cart)= 0.00001392 RMS(Int)= 0.00713853 Iteration 9 RMS(Cart)= 0.00001383 RMS(Int)= 0.00711638 Iteration 10 RMS(Cart)= 0.00001374 RMS(Int)= 0.00709437 Iteration 11 RMS(Cart)= 0.00001365 RMS(Int)= 0.00707250 Iteration 12 RMS(Cart)= 0.00001357 RMS(Int)= 0.00705078 Iteration 13 RMS(Cart)= 0.00001348 RMS(Int)= 0.00702919 Iteration 14 RMS(Cart)= 0.00001339 RMS(Int)= 0.00700773 Iteration 15 RMS(Cart)= 0.00001331 RMS(Int)= 0.00698642 Iteration 16 RMS(Cart)= 0.00001323 RMS(Int)= 0.00696523 Iteration 17 RMS(Cart)= 0.00001314 RMS(Int)= 0.00694419 Iteration 18 RMS(Cart)= 0.00001306 RMS(Int)= 0.00692327 Iteration 19 RMS(Cart)= 0.00001298 RMS(Int)= 0.00690248 Iteration 20 RMS(Cart)= 0.00001290 RMS(Int)= 0.00688182 Iteration 21 RMS(Cart)= 0.00001282 RMS(Int)= 0.00686129 Iteration 22 RMS(Cart)= 0.00001274 RMS(Int)= 0.00684089 Iteration 23 RMS(Cart)= 0.00001266 RMS(Int)= 0.00682061 Iteration 24 RMS(Cart)= 0.00001258 RMS(Int)= 0.00680046 Iteration 25 RMS(Cart)= 0.00001250 RMS(Int)= 0.00678043 Iteration 26 RMS(Cart)= 0.00001243 RMS(Int)= 0.00676052 Iteration 27 RMS(Cart)= 0.00001235 RMS(Int)= 0.00674073 Iteration 28 RMS(Cart)= 0.00001228 RMS(Int)= 0.00672107 Iteration 29 RMS(Cart)= 0.00001220 RMS(Int)= 0.00670152 Iteration 30 RMS(Cart)= 0.00001213 RMS(Int)= 0.00668209 Iteration 31 RMS(Cart)= 0.00001206 RMS(Int)= 0.00666277 Iteration 32 RMS(Cart)= 0.00001199 RMS(Int)= 0.00664358 Iteration 33 RMS(Cart)= 0.00001191 RMS(Int)= 0.00662449 Iteration 34 RMS(Cart)= 0.00001184 RMS(Int)= 0.00660552 Iteration 35 RMS(Cart)= 0.00001177 RMS(Int)= 0.00658666 Iteration 36 RMS(Cart)= 0.00001170 RMS(Int)= 0.00656792 Iteration 37 RMS(Cart)= 0.00001163 RMS(Int)= 0.00654928 Iteration 38 RMS(Cart)= 0.00001157 RMS(Int)= 0.00653075 Iteration 39 RMS(Cart)= 0.00001150 RMS(Int)= 0.00651233 Iteration 40 RMS(Cart)= 0.00001143 RMS(Int)= 0.00649402 Iteration 41 RMS(Cart)= 0.00001136 RMS(Int)= 0.00647582 Iteration 42 RMS(Cart)= 0.00001130 RMS(Int)= 0.00645772 Iteration 43 RMS(Cart)= 0.00001123 RMS(Int)= 0.00643972 Iteration 44 RMS(Cart)= 0.00001117 RMS(Int)= 0.00642183 Iteration 45 RMS(Cart)= 0.00001110 RMS(Int)= 0.00640404 Iteration 46 RMS(Cart)= 0.00001104 RMS(Int)= 0.00638636 Iteration 47 RMS(Cart)= 0.00001098 RMS(Int)= 0.00636877 Iteration 48 RMS(Cart)= 0.00001092 RMS(Int)= 0.00635128 Iteration 49 RMS(Cart)= 0.00001085 RMS(Int)= 0.00633390 Iteration 50 RMS(Cart)= 0.00001079 RMS(Int)= 0.00631661 Iteration 51 RMS(Cart)= 0.00001073 RMS(Int)= 0.00629942 Iteration 52 RMS(Cart)= 0.00001067 RMS(Int)= 0.00628232 Iteration 53 RMS(Cart)= 0.00001061 RMS(Int)= 0.00626532 Iteration 54 RMS(Cart)= 0.00001055 RMS(Int)= 0.00624842 Iteration 55 RMS(Cart)= 0.00001049 RMS(Int)= 0.00623161 Iteration 56 RMS(Cart)= 0.00001043 RMS(Int)= 0.00621490 Iteration 57 RMS(Cart)= 0.00001038 RMS(Int)= 0.00619827 Iteration 58 RMS(Cart)= 0.00001032 RMS(Int)= 0.00618174 Iteration 59 RMS(Cart)= 0.00001026 RMS(Int)= 0.00616530 Iteration 60 RMS(Cart)= 0.00001021 RMS(Int)= 0.00614895 Iteration 61 RMS(Cart)= 0.00001015 RMS(Int)= 0.00613269 Iteration 62 RMS(Cart)= 0.00001010 RMS(Int)= 0.00611652 Iteration 63 RMS(Cart)= 0.00001004 RMS(Int)= 0.00610043 Iteration 64 RMS(Cart)= 0.00000999 RMS(Int)= 0.00608443 Iteration 65 RMS(Cart)= 0.00000993 RMS(Int)= 0.00606852 Iteration 66 RMS(Cart)= 0.00000988 RMS(Int)= 0.00605270 Iteration 67 RMS(Cart)= 0.00000982 RMS(Int)= 0.00603696 Iteration 68 RMS(Cart)= 0.00000977 RMS(Int)= 0.00602131 Iteration 69 RMS(Cart)= 0.00000972 RMS(Int)= 0.00600573 Iteration 70 RMS(Cart)= 0.00000967 RMS(Int)= 0.00599025 Iteration 71 RMS(Cart)= 0.00000962 RMS(Int)= 0.00597484 Iteration 72 RMS(Cart)= 0.00000957 RMS(Int)= 0.00595952 Iteration 73 RMS(Cart)= 0.00000951 RMS(Int)= 0.00594427 Iteration 74 RMS(Cart)= 0.00000946 RMS(Int)= 0.00592911 Iteration 75 RMS(Cart)= 0.00000941 RMS(Int)= 0.00591403 Iteration 76 RMS(Cart)= 0.00000937 RMS(Int)= 0.00589902 Iteration 77 RMS(Cart)= 0.00000932 RMS(Int)= 0.00588410 Iteration 78 RMS(Cart)= 0.00000927 RMS(Int)= 0.00586925 Iteration 79 RMS(Cart)= 0.00000922 RMS(Int)= 0.00585448 Iteration 80 RMS(Cart)= 0.00000917 RMS(Int)= 0.00583979 Iteration 81 RMS(Cart)= 0.00000912 RMS(Int)= 0.00582517 Iteration 82 RMS(Cart)= 0.00000908 RMS(Int)= 0.00581063 Iteration 83 RMS(Cart)= 0.00000903 RMS(Int)= 0.00579616 Iteration 84 RMS(Cart)= 0.00000898 RMS(Int)= 0.00578176 Iteration 85 RMS(Cart)= 0.00000894 RMS(Int)= 0.00576744 Iteration 86 RMS(Cart)= 0.00000889 RMS(Int)= 0.00575320 Iteration 87 RMS(Cart)= 0.00000885 RMS(Int)= 0.00573902 Iteration 88 RMS(Cart)= 0.00000880 RMS(Int)= 0.00572492 Iteration 89 RMS(Cart)= 0.00000876 RMS(Int)= 0.00571089 Iteration 90 RMS(Cart)= 0.00000871 RMS(Int)= 0.00569693 Iteration 91 RMS(Cart)= 0.00000867 RMS(Int)= 0.00568304 Iteration 92 RMS(Cart)= 0.00000863 RMS(Int)= 0.00566922 Iteration 93 RMS(Cart)= 0.00000858 RMS(Int)= 0.00565547 Iteration 94 RMS(Cart)= 0.00000854 RMS(Int)= 0.00564179 Iteration 95 RMS(Cart)= 0.00000850 RMS(Int)= 0.00562817 Iteration 96 RMS(Cart)= 0.00000846 RMS(Int)= 0.00561463 Iteration 97 RMS(Cart)= 0.00000841 RMS(Int)= 0.00560115 Iteration 98 RMS(Cart)= 0.00000837 RMS(Int)= 0.00558774 Iteration 99 RMS(Cart)= 0.00000833 RMS(Int)= 0.00557439 Iteration100 RMS(Cart)= 0.00000829 RMS(Int)= 0.00556111 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00050621 RMS(Int)= 0.00742333 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00740084 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00737849 Iteration 4 RMS(Cart)= 0.00001362 RMS(Int)= 0.00735629 Iteration 5 RMS(Cart)= 0.00001354 RMS(Int)= 0.00733422 Iteration 6 RMS(Cart)= 0.00001345 RMS(Int)= 0.00731229 Iteration 7 RMS(Cart)= 0.00001337 RMS(Int)= 0.00729049 Iteration 8 RMS(Cart)= 0.00001328 RMS(Int)= 0.00726884 Iteration 9 RMS(Cart)= 0.00001320 RMS(Int)= 0.00724731 Iteration 10 RMS(Cart)= 0.00001312 RMS(Int)= 0.00722592 Iteration 11 RMS(Cart)= 0.00001304 RMS(Int)= 0.00720466 Iteration 12 RMS(Cart)= 0.00001296 RMS(Int)= 0.00718353 Iteration 13 RMS(Cart)= 0.00001288 RMS(Int)= 0.00716252 Iteration 14 RMS(Cart)= 0.00001280 RMS(Int)= 0.00714165 Iteration 15 RMS(Cart)= 0.00001273 RMS(Int)= 0.00712090 Iteration 16 RMS(Cart)= 0.00001265 RMS(Int)= 0.00710028 Iteration 17 RMS(Cart)= 0.00001257 RMS(Int)= 0.00707978 Iteration 18 RMS(Cart)= 0.00001250 RMS(Int)= 0.00705940 Iteration 19 RMS(Cart)= 0.00001242 RMS(Int)= 0.00703915 Iteration 20 RMS(Cart)= 0.00001235 RMS(Int)= 0.00701901 Iteration 21 RMS(Cart)= 0.00001227 RMS(Int)= 0.00699900 Iteration 22 RMS(Cart)= 0.00001220 RMS(Int)= 0.00697910 Iteration 23 RMS(Cart)= 0.00001213 RMS(Int)= 0.00695933 Iteration 24 RMS(Cart)= 0.00001206 RMS(Int)= 0.00693966 Iteration 25 RMS(Cart)= 0.00001199 RMS(Int)= 0.00692012 Iteration 26 RMS(Cart)= 0.00001192 RMS(Int)= 0.00690069 Iteration 27 RMS(Cart)= 0.00001185 RMS(Int)= 0.00688137 Iteration 28 RMS(Cart)= 0.00001178 RMS(Int)= 0.00686216 Iteration 29 RMS(Cart)= 0.00001171 RMS(Int)= 0.00684306 Iteration 30 RMS(Cart)= 0.00001164 RMS(Int)= 0.00682408 Iteration 31 RMS(Cart)= 0.00001158 RMS(Int)= 0.00680520 Iteration 32 RMS(Cart)= 0.00001151 RMS(Int)= 0.00678644 Iteration 33 RMS(Cart)= 0.00001144 RMS(Int)= 0.00676777 Iteration 34 RMS(Cart)= 0.00001138 RMS(Int)= 0.00674922 Iteration 35 RMS(Cart)= 0.00001131 RMS(Int)= 0.00673077 Iteration 36 RMS(Cart)= 0.00001125 RMS(Int)= 0.00671243 Iteration 37 RMS(Cart)= 0.00001119 RMS(Int)= 0.00669419 Iteration 38 RMS(Cart)= 0.00001112 RMS(Int)= 0.00667605 Iteration 39 RMS(Cart)= 0.00001106 RMS(Int)= 0.00665801 Iteration 40 RMS(Cart)= 0.00001100 RMS(Int)= 0.00664008 Iteration 41 RMS(Cart)= 0.00001094 RMS(Int)= 0.00662224 Iteration 42 RMS(Cart)= 0.00001088 RMS(Int)= 0.00660451 Iteration 43 RMS(Cart)= 0.00001082 RMS(Int)= 0.00658687 Iteration 44 RMS(Cart)= 0.00001076 RMS(Int)= 0.00656933 Iteration 45 RMS(Cart)= 0.00001070 RMS(Int)= 0.00655189 Iteration 46 RMS(Cart)= 0.00001064 RMS(Int)= 0.00653454 Iteration 47 RMS(Cart)= 0.00001058 RMS(Int)= 0.00651729 Iteration 48 RMS(Cart)= 0.00001052 RMS(Int)= 0.00650014 Iteration 49 RMS(Cart)= 0.00001046 RMS(Int)= 0.00648307 Iteration 50 RMS(Cart)= 0.00001041 RMS(Int)= 0.00646610 Iteration 51 RMS(Cart)= 0.00001035 RMS(Int)= 0.00644922 Iteration 52 RMS(Cart)= 0.00001029 RMS(Int)= 0.00643243 Iteration 53 RMS(Cart)= 0.00001024 RMS(Int)= 0.00641574 Iteration 54 RMS(Cart)= 0.00001018 RMS(Int)= 0.00639913 Iteration 55 RMS(Cart)= 0.00001013 RMS(Int)= 0.00638261 Iteration 56 RMS(Cart)= 0.00001007 RMS(Int)= 0.00636618 Iteration 57 RMS(Cart)= 0.00001002 RMS(Int)= 0.00634984 Iteration 58 RMS(Cart)= 0.00000997 RMS(Int)= 0.00633358 Iteration 59 RMS(Cart)= 0.00000992 RMS(Int)= 0.00631741 Iteration 60 RMS(Cart)= 0.00000986 RMS(Int)= 0.00630133 Iteration 61 RMS(Cart)= 0.00000981 RMS(Int)= 0.00628533 Iteration 62 RMS(Cart)= 0.00000976 RMS(Int)= 0.00626941 Iteration 63 RMS(Cart)= 0.00000971 RMS(Int)= 0.00625358 Iteration 64 RMS(Cart)= 0.00000966 RMS(Int)= 0.00623783 Iteration 65 RMS(Cart)= 0.00000961 RMS(Int)= 0.00622216 Iteration 66 RMS(Cart)= 0.00000956 RMS(Int)= 0.00620658 Iteration 67 RMS(Cart)= 0.00000951 RMS(Int)= 0.00619107 Iteration 68 RMS(Cart)= 0.00000946 RMS(Int)= 0.00617565 Iteration 69 RMS(Cart)= 0.00000941 RMS(Int)= 0.00616030 Iteration 70 RMS(Cart)= 0.00000936 RMS(Int)= 0.00614503 Iteration 71 RMS(Cart)= 0.00000931 RMS(Int)= 0.00612985 Iteration 72 RMS(Cart)= 0.00000927 RMS(Int)= 0.00611473 Iteration 73 RMS(Cart)= 0.00000922 RMS(Int)= 0.00609970 Iteration 74 RMS(Cart)= 0.00000917 RMS(Int)= 0.00608474 Iteration 75 RMS(Cart)= 0.00000912 RMS(Int)= 0.00606986 Iteration 76 RMS(Cart)= 0.00000908 RMS(Int)= 0.00605505 Iteration 77 RMS(Cart)= 0.00000903 RMS(Int)= 0.00604032 Iteration 78 RMS(Cart)= 0.00000899 RMS(Int)= 0.00602566 Iteration 79 RMS(Cart)= 0.00000894 RMS(Int)= 0.00601108 Iteration 80 RMS(Cart)= 0.00000890 RMS(Int)= 0.00599657 Iteration 81 RMS(Cart)= 0.00000885 RMS(Int)= 0.00598213 Iteration 82 RMS(Cart)= 0.00000881 RMS(Int)= 0.00596776 Iteration 83 RMS(Cart)= 0.00000877 RMS(Int)= 0.00595347 Iteration 84 RMS(Cart)= 0.00000872 RMS(Int)= 0.00593924 Iteration 85 RMS(Cart)= 0.00000868 RMS(Int)= 0.00592509 Iteration 86 RMS(Cart)= 0.00000864 RMS(Int)= 0.00591100 Iteration 87 RMS(Cart)= 0.00000859 RMS(Int)= 0.00589698 Iteration 88 RMS(Cart)= 0.00000855 RMS(Int)= 0.00588304 Iteration 89 RMS(Cart)= 0.00000851 RMS(Int)= 0.00586916 Iteration 90 RMS(Cart)= 0.00000847 RMS(Int)= 0.00585534 Iteration 91 RMS(Cart)= 0.00000843 RMS(Int)= 0.00584160 Iteration 92 RMS(Cart)= 0.00000839 RMS(Int)= 0.00582792 Iteration 93 RMS(Cart)= 0.00000835 RMS(Int)= 0.00581431 Iteration 94 RMS(Cart)= 0.00000831 RMS(Int)= 0.00580076 Iteration 95 RMS(Cart)= 0.00000827 RMS(Int)= 0.00578728 Iteration 96 RMS(Cart)= 0.00000823 RMS(Int)= 0.00577387 Iteration 97 RMS(Cart)= 0.00000819 RMS(Int)= 0.00576051 Iteration 98 RMS(Cart)= 0.00000815 RMS(Int)= 0.00574722 Iteration 99 RMS(Cart)= 0.00000811 RMS(Int)= 0.00573400 Iteration100 RMS(Cart)= 0.00000807 RMS(Int)= 0.00572084 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00050734 RMS(Int)= 0.00755832 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00753653 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00751488 Iteration 4 RMS(Cart)= 0.00001299 RMS(Int)= 0.00749336 Iteration 5 RMS(Cart)= 0.00001292 RMS(Int)= 0.00747197 Iteration 6 RMS(Cart)= 0.00001284 RMS(Int)= 0.00745070 Iteration 7 RMS(Cart)= 0.00001276 RMS(Int)= 0.00742956 Iteration 8 RMS(Cart)= 0.00001269 RMS(Int)= 0.00740855 Iteration 9 RMS(Cart)= 0.00001261 RMS(Int)= 0.00738766 Iteration 10 RMS(Cart)= 0.00001254 RMS(Int)= 0.00736689 Iteration 11 RMS(Cart)= 0.00001246 RMS(Int)= 0.00734625 Iteration 12 RMS(Cart)= 0.00001239 RMS(Int)= 0.00732572 Iteration 13 RMS(Cart)= 0.00001232 RMS(Int)= 0.00730532 Iteration 14 RMS(Cart)= 0.00001225 RMS(Int)= 0.00728503 Iteration 15 RMS(Cart)= 0.00001218 RMS(Int)= 0.00726486 Iteration 16 RMS(Cart)= 0.00001211 RMS(Int)= 0.00724481 Iteration 17 RMS(Cart)= 0.00001204 RMS(Int)= 0.00722487 Iteration 18 RMS(Cart)= 0.00001197 RMS(Int)= 0.00720504 Iteration 19 RMS(Cart)= 0.00001190 RMS(Int)= 0.00718533 Iteration 20 RMS(Cart)= 0.00001183 RMS(Int)= 0.00716574 Iteration 21 RMS(Cart)= 0.00001176 RMS(Int)= 0.00714625 Iteration 22 RMS(Cart)= 0.00001170 RMS(Int)= 0.00712687 Iteration 23 RMS(Cart)= 0.00001163 RMS(Int)= 0.00710761 Iteration 24 RMS(Cart)= 0.00001156 RMS(Int)= 0.00708845 Iteration 25 RMS(Cart)= 0.00001150 RMS(Int)= 0.00706940 Iteration 26 RMS(Cart)= 0.00001144 RMS(Int)= 0.00705045 Iteration 27 RMS(Cart)= 0.00001137 RMS(Int)= 0.00703161 Iteration 28 RMS(Cart)= 0.00001131 RMS(Int)= 0.00701288 Iteration 29 RMS(Cart)= 0.00001125 RMS(Int)= 0.00699425 Iteration 30 RMS(Cart)= 0.00001118 RMS(Int)= 0.00697572 Iteration 31 RMS(Cart)= 0.00001112 RMS(Int)= 0.00695730 Iteration 32 RMS(Cart)= 0.00001106 RMS(Int)= 0.00693897 Iteration 33 RMS(Cart)= 0.00001100 RMS(Int)= 0.00692075 Iteration 34 RMS(Cart)= 0.00001094 RMS(Int)= 0.00690263 Iteration 35 RMS(Cart)= 0.00001088 RMS(Int)= 0.00688460 Iteration 36 RMS(Cart)= 0.00001082 RMS(Int)= 0.00686668 Iteration 37 RMS(Cart)= 0.00001076 RMS(Int)= 0.00684885 Iteration 38 RMS(Cart)= 0.00001070 RMS(Int)= 0.00683111 Iteration 39 RMS(Cart)= 0.00001065 RMS(Int)= 0.00681347 Iteration 40 RMS(Cart)= 0.00001059 RMS(Int)= 0.00679593 Iteration 41 RMS(Cart)= 0.00001053 RMS(Int)= 0.00677848 Iteration 42 RMS(Cart)= 0.00001048 RMS(Int)= 0.00676112 Iteration 43 RMS(Cart)= 0.00001042 RMS(Int)= 0.00674386 Iteration 44 RMS(Cart)= 0.00001036 RMS(Int)= 0.00672669 Iteration 45 RMS(Cart)= 0.00001031 RMS(Int)= 0.00670960 Iteration 46 RMS(Cart)= 0.00001026 RMS(Int)= 0.00669261 Iteration 47 RMS(Cart)= 0.00001020 RMS(Int)= 0.00667571 Iteration 48 RMS(Cart)= 0.00001015 RMS(Int)= 0.00665890 Iteration 49 RMS(Cart)= 0.00001009 RMS(Int)= 0.00664217 Iteration 50 RMS(Cart)= 0.00001004 RMS(Int)= 0.00662553 Iteration 51 RMS(Cart)= 0.00000999 RMS(Int)= 0.00660898 Iteration 52 RMS(Cart)= 0.00000994 RMS(Int)= 0.00659252 Iteration 53 RMS(Cart)= 0.00000989 RMS(Int)= 0.00657613 Iteration 54 RMS(Cart)= 0.00000984 RMS(Int)= 0.00655984 Iteration 55 RMS(Cart)= 0.00000978 RMS(Int)= 0.00654363 Iteration 56 RMS(Cart)= 0.00000973 RMS(Int)= 0.00652750 Iteration 57 RMS(Cart)= 0.00000968 RMS(Int)= 0.00651145 Iteration 58 RMS(Cart)= 0.00000964 RMS(Int)= 0.00649548 Iteration 59 RMS(Cart)= 0.00000959 RMS(Int)= 0.00647960 Iteration 60 RMS(Cart)= 0.00000954 RMS(Int)= 0.00646380 Iteration 61 RMS(Cart)= 0.00000949 RMS(Int)= 0.00644807 Iteration 62 RMS(Cart)= 0.00000944 RMS(Int)= 0.00643243 Iteration 63 RMS(Cart)= 0.00000939 RMS(Int)= 0.00641687 Iteration 64 RMS(Cart)= 0.00000935 RMS(Int)= 0.00640138 Iteration 65 RMS(Cart)= 0.00000930 RMS(Int)= 0.00638597 Iteration 66 RMS(Cart)= 0.00000925 RMS(Int)= 0.00637064 Iteration 67 RMS(Cart)= 0.00000921 RMS(Int)= 0.00635538 Iteration 68 RMS(Cart)= 0.00000916 RMS(Int)= 0.00634020 Iteration 69 RMS(Cart)= 0.00000912 RMS(Int)= 0.00632510 Iteration 70 RMS(Cart)= 0.00000907 RMS(Int)= 0.00631007 Iteration 71 RMS(Cart)= 0.00000903 RMS(Int)= 0.00629511 Iteration 72 RMS(Cart)= 0.00000898 RMS(Int)= 0.00628023 Iteration 73 RMS(Cart)= 0.00000894 RMS(Int)= 0.00626542 Iteration 74 RMS(Cart)= 0.00000889 RMS(Int)= 0.00625068 Iteration 75 RMS(Cart)= 0.00000885 RMS(Int)= 0.00623601 Iteration 76 RMS(Cart)= 0.00000881 RMS(Int)= 0.00622142 Iteration 77 RMS(Cart)= 0.00000876 RMS(Int)= 0.00620690 Iteration 78 RMS(Cart)= 0.00000872 RMS(Int)= 0.00619244 Iteration 79 RMS(Cart)= 0.00000868 RMS(Int)= 0.00617806 Iteration 80 RMS(Cart)= 0.00000864 RMS(Int)= 0.00616374 Iteration 81 RMS(Cart)= 0.00000860 RMS(Int)= 0.00614950 Iteration 82 RMS(Cart)= 0.00000856 RMS(Int)= 0.00613532 Iteration 83 RMS(Cart)= 0.00000851 RMS(Int)= 0.00612121 Iteration 84 RMS(Cart)= 0.00000847 RMS(Int)= 0.00610717 Iteration 85 RMS(Cart)= 0.00000843 RMS(Int)= 0.00609319 Iteration 86 RMS(Cart)= 0.00000839 RMS(Int)= 0.00607928 Iteration 87 RMS(Cart)= 0.00000835 RMS(Int)= 0.00606544 Iteration 88 RMS(Cart)= 0.00000831 RMS(Int)= 0.00605166 Iteration 89 RMS(Cart)= 0.00000827 RMS(Int)= 0.00603795 Iteration 90 RMS(Cart)= 0.00000824 RMS(Int)= 0.00602430 Iteration 91 RMS(Cart)= 0.00000820 RMS(Int)= 0.00601071 Iteration 92 RMS(Cart)= 0.00000816 RMS(Int)= 0.00599719 Iteration 93 RMS(Cart)= 0.00000812 RMS(Int)= 0.00598373 Iteration 94 RMS(Cart)= 0.00000808 RMS(Int)= 0.00597034 Iteration 95 RMS(Cart)= 0.00000805 RMS(Int)= 0.00595700 Iteration 96 RMS(Cart)= 0.00000801 RMS(Int)= 0.00594373 Iteration 97 RMS(Cart)= 0.00000797 RMS(Int)= 0.00593052 Iteration 98 RMS(Cart)= 0.00000794 RMS(Int)= 0.00591737 Iteration 99 RMS(Cart)= 0.00000790 RMS(Int)= 0.00590428 Iteration100 RMS(Cart)= 0.00000786 RMS(Int)= 0.00589124 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00050993 RMS(Int)= 0.00770217 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00768111 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00766016 Iteration 4 RMS(Cart)= 0.00001240 RMS(Int)= 0.00763934 Iteration 5 RMS(Cart)= 0.00001233 RMS(Int)= 0.00761863 Iteration 6 RMS(Cart)= 0.00001226 RMS(Int)= 0.00759805 Iteration 7 RMS(Cart)= 0.00001219 RMS(Int)= 0.00757757 Iteration 8 RMS(Cart)= 0.00001212 RMS(Int)= 0.00755722 Iteration 9 RMS(Cart)= 0.00001205 RMS(Int)= 0.00753698 Iteration 10 RMS(Cart)= 0.00001199 RMS(Int)= 0.00751685 Iteration 11 RMS(Cart)= 0.00001192 RMS(Int)= 0.00749683 Iteration 12 RMS(Cart)= 0.00001185 RMS(Int)= 0.00747693 Iteration 13 RMS(Cart)= 0.00001179 RMS(Int)= 0.00745713 Iteration 14 RMS(Cart)= 0.00001172 RMS(Int)= 0.00743745 Iteration 15 RMS(Cart)= 0.00001166 RMS(Int)= 0.00741787 Iteration 16 RMS(Cart)= 0.00001159 RMS(Int)= 0.00739841 Iteration 17 RMS(Cart)= 0.00001153 RMS(Int)= 0.00737904 Iteration 18 RMS(Cart)= 0.00001146 RMS(Int)= 0.00735979 Iteration 19 RMS(Cart)= 0.00001140 RMS(Int)= 0.00734064 Iteration 20 RMS(Cart)= 0.00001134 RMS(Int)= 0.00732159 Iteration 21 RMS(Cart)= 0.00001128 RMS(Int)= 0.00730265 Iteration 22 RMS(Cart)= 0.00001122 RMS(Int)= 0.00728381 Iteration 23 RMS(Cart)= 0.00001116 RMS(Int)= 0.00726507 Iteration 24 RMS(Cart)= 0.00001110 RMS(Int)= 0.00724643 Iteration 25 RMS(Cart)= 0.00001104 RMS(Int)= 0.00722790 Iteration 26 RMS(Cart)= 0.00001098 RMS(Int)= 0.00720946 Iteration 27 RMS(Cart)= 0.00001092 RMS(Int)= 0.00719112 Iteration 28 RMS(Cart)= 0.00001086 RMS(Int)= 0.00717287 Iteration 29 RMS(Cart)= 0.00001080 RMS(Int)= 0.00715473 Iteration 30 RMS(Cart)= 0.00001075 RMS(Int)= 0.00713668 Iteration 31 RMS(Cart)= 0.00001069 RMS(Int)= 0.00711872 Iteration 32 RMS(Cart)= 0.00001063 RMS(Int)= 0.00710086 Iteration 33 RMS(Cart)= 0.00001058 RMS(Int)= 0.00708309 Iteration 34 RMS(Cart)= 0.00001052 RMS(Int)= 0.00706542 Iteration 35 RMS(Cart)= 0.00001047 RMS(Int)= 0.00704783 Iteration 36 RMS(Cart)= 0.00001041 RMS(Int)= 0.00703034 Iteration 37 RMS(Cart)= 0.00001036 RMS(Int)= 0.00701294 Iteration 38 RMS(Cart)= 0.00001031 RMS(Int)= 0.00699563 Iteration 39 RMS(Cart)= 0.00001025 RMS(Int)= 0.00697841 Iteration 40 RMS(Cart)= 0.00001020 RMS(Int)= 0.00696127 Iteration 41 RMS(Cart)= 0.00001015 RMS(Int)= 0.00694423 Iteration 42 RMS(Cart)= 0.00001010 RMS(Int)= 0.00692727 Iteration 43 RMS(Cart)= 0.00001004 RMS(Int)= 0.00691040 Iteration 44 RMS(Cart)= 0.00000999 RMS(Int)= 0.00689361 Iteration 45 RMS(Cart)= 0.00000994 RMS(Int)= 0.00687691 Iteration 46 RMS(Cart)= 0.00000989 RMS(Int)= 0.00686029 Iteration 47 RMS(Cart)= 0.00000984 RMS(Int)= 0.00684376 Iteration 48 RMS(Cart)= 0.00000979 RMS(Int)= 0.00682730 Iteration 49 RMS(Cart)= 0.00000974 RMS(Int)= 0.00681094 Iteration 50 RMS(Cart)= 0.00000969 RMS(Int)= 0.00679465 Iteration 51 RMS(Cart)= 0.00000965 RMS(Int)= 0.00677844 Iteration 52 RMS(Cart)= 0.00000960 RMS(Int)= 0.00676232 Iteration 53 RMS(Cart)= 0.00000955 RMS(Int)= 0.00674627 Iteration 54 RMS(Cart)= 0.00000950 RMS(Int)= 0.00673031 Iteration 55 RMS(Cart)= 0.00000946 RMS(Int)= 0.00671442 Iteration 56 RMS(Cart)= 0.00000941 RMS(Int)= 0.00669861 Iteration 57 RMS(Cart)= 0.00000936 RMS(Int)= 0.00668288 Iteration 58 RMS(Cart)= 0.00000932 RMS(Int)= 0.00666723 Iteration 59 RMS(Cart)= 0.00000927 RMS(Int)= 0.00665165 Iteration 60 RMS(Cart)= 0.00000923 RMS(Int)= 0.00663615 Iteration 61 RMS(Cart)= 0.00000918 RMS(Int)= 0.00662072 Iteration 62 RMS(Cart)= 0.00000914 RMS(Int)= 0.00660537 Iteration 63 RMS(Cart)= 0.00000909 RMS(Int)= 0.00659009 Iteration 64 RMS(Cart)= 0.00000905 RMS(Int)= 0.00657489 Iteration 65 RMS(Cart)= 0.00000901 RMS(Int)= 0.00655975 Iteration 66 RMS(Cart)= 0.00000896 RMS(Int)= 0.00654469 Iteration 67 RMS(Cart)= 0.00000892 RMS(Int)= 0.00652971 Iteration 68 RMS(Cart)= 0.00000888 RMS(Int)= 0.00651479 Iteration 69 RMS(Cart)= 0.00000883 RMS(Int)= 0.00649995 Iteration 70 RMS(Cart)= 0.00000879 RMS(Int)= 0.00648517 Iteration 71 RMS(Cart)= 0.00000875 RMS(Int)= 0.00647047 Iteration 72 RMS(Cart)= 0.00000871 RMS(Int)= 0.00645583 Iteration 73 RMS(Cart)= 0.00000867 RMS(Int)= 0.00644127 Iteration 74 RMS(Cart)= 0.00000863 RMS(Int)= 0.00642677 Iteration 75 RMS(Cart)= 0.00000859 RMS(Int)= 0.00641234 Iteration 76 RMS(Cart)= 0.00000855 RMS(Int)= 0.00639797 Iteration 77 RMS(Cart)= 0.00000851 RMS(Int)= 0.00638368 Iteration 78 RMS(Cart)= 0.00000847 RMS(Int)= 0.00636945 Iteration 79 RMS(Cart)= 0.00000843 RMS(Int)= 0.00635529 Iteration 80 RMS(Cart)= 0.00000839 RMS(Int)= 0.00634119 Iteration 81 RMS(Cart)= 0.00000835 RMS(Int)= 0.00632715 Iteration 82 RMS(Cart)= 0.00000831 RMS(Int)= 0.00631319 Iteration 83 RMS(Cart)= 0.00000827 RMS(Int)= 0.00629928 Iteration 84 RMS(Cart)= 0.00000824 RMS(Int)= 0.00628544 Iteration 85 RMS(Cart)= 0.00000820 RMS(Int)= 0.00627166 Iteration 86 RMS(Cart)= 0.00000816 RMS(Int)= 0.00625795 Iteration 87 RMS(Cart)= 0.00000812 RMS(Int)= 0.00624429 Iteration 88 RMS(Cart)= 0.00000809 RMS(Int)= 0.00623070 Iteration 89 RMS(Cart)= 0.00000805 RMS(Int)= 0.00621717 Iteration 90 RMS(Cart)= 0.00000801 RMS(Int)= 0.00620371 Iteration 91 RMS(Cart)= 0.00000798 RMS(Int)= 0.00619030 Iteration 92 RMS(Cart)= 0.00000794 RMS(Int)= 0.00617695 Iteration 93 RMS(Cart)= 0.00000791 RMS(Int)= 0.00616366 Iteration 94 RMS(Cart)= 0.00000787 RMS(Int)= 0.00615044 Iteration 95 RMS(Cart)= 0.00000784 RMS(Int)= 0.00613727 Iteration 96 RMS(Cart)= 0.00000780 RMS(Int)= 0.00612416 Iteration 97 RMS(Cart)= 0.00000777 RMS(Int)= 0.00611110 Iteration 98 RMS(Cart)= 0.00000773 RMS(Int)= 0.00609811 Iteration 99 RMS(Cart)= 0.00000770 RMS(Int)= 0.00608517 Iteration100 RMS(Cart)= 0.00000766 RMS(Int)= 0.00607229 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00051396 RMS(Int)= 0.00785441 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00783408 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00781386 Iteration 4 RMS(Cart)= 0.00001183 RMS(Int)= 0.00779375 Iteration 5 RMS(Cart)= 0.00001177 RMS(Int)= 0.00777375 Iteration 6 RMS(Cart)= 0.00001171 RMS(Int)= 0.00775386 Iteration 7 RMS(Cart)= 0.00001164 RMS(Int)= 0.00773407 Iteration 8 RMS(Cart)= 0.00001158 RMS(Int)= 0.00771439 Iteration 9 RMS(Cart)= 0.00001152 RMS(Int)= 0.00769481 Iteration 10 RMS(Cart)= 0.00001146 RMS(Int)= 0.00767534 Iteration 11 RMS(Cart)= 0.00001140 RMS(Int)= 0.00765598 Iteration 12 RMS(Cart)= 0.00001134 RMS(Int)= 0.00763671 Iteration 13 RMS(Cart)= 0.00001128 RMS(Int)= 0.00761755 Iteration 14 RMS(Cart)= 0.00001122 RMS(Int)= 0.00759849 Iteration 15 RMS(Cart)= 0.00001116 RMS(Int)= 0.00757953 Iteration 16 RMS(Cart)= 0.00001110 RMS(Int)= 0.00756066 Iteration 17 RMS(Cart)= 0.00001104 RMS(Int)= 0.00754190 Iteration 18 RMS(Cart)= 0.00001098 RMS(Int)= 0.00752323 Iteration 19 RMS(Cart)= 0.00001093 RMS(Int)= 0.00750466 Iteration 20 RMS(Cart)= 0.00001087 RMS(Int)= 0.00748619 Iteration 21 RMS(Cart)= 0.00001081 RMS(Int)= 0.00746781 Iteration 22 RMS(Cart)= 0.00001076 RMS(Int)= 0.00744953 Iteration 23 RMS(Cart)= 0.00001070 RMS(Int)= 0.00743134 Iteration 24 RMS(Cart)= 0.00001065 RMS(Int)= 0.00741325 Iteration 25 RMS(Cart)= 0.00001059 RMS(Int)= 0.00739524 Iteration 26 RMS(Cart)= 0.00001054 RMS(Int)= 0.00737733 Iteration 27 RMS(Cart)= 0.00001049 RMS(Int)= 0.00735951 Iteration 28 RMS(Cart)= 0.00001043 RMS(Int)= 0.00734178 Iteration 29 RMS(Cart)= 0.00001038 RMS(Int)= 0.00732414 Iteration 30 RMS(Cart)= 0.00001033 RMS(Int)= 0.00730659 Iteration 31 RMS(Cart)= 0.00001027 RMS(Int)= 0.00728912 Iteration 32 RMS(Cart)= 0.00001022 RMS(Int)= 0.00727175 Iteration 33 RMS(Cart)= 0.00001017 RMS(Int)= 0.00725446 Iteration 34 RMS(Cart)= 0.00001012 RMS(Int)= 0.00723725 Iteration 35 RMS(Cart)= 0.00001007 RMS(Int)= 0.00722013 Iteration 36 RMS(Cart)= 0.00001002 RMS(Int)= 0.00720310 Iteration 37 RMS(Cart)= 0.00000997 RMS(Int)= 0.00718615 Iteration 38 RMS(Cart)= 0.00000992 RMS(Int)= 0.00716929 Iteration 39 RMS(Cart)= 0.00000987 RMS(Int)= 0.00715250 Iteration 40 RMS(Cart)= 0.00000982 RMS(Int)= 0.00713580 Iteration 41 RMS(Cart)= 0.00000978 RMS(Int)= 0.00711918 Iteration 42 RMS(Cart)= 0.00000973 RMS(Int)= 0.00710265 Iteration 43 RMS(Cart)= 0.00000968 RMS(Int)= 0.00708619 Iteration 44 RMS(Cart)= 0.00000963 RMS(Int)= 0.00706981 Iteration 45 RMS(Cart)= 0.00000959 RMS(Int)= 0.00705351 Iteration 46 RMS(Cart)= 0.00000954 RMS(Int)= 0.00703729 Iteration 47 RMS(Cart)= 0.00000950 RMS(Int)= 0.00702115 Iteration 48 RMS(Cart)= 0.00000945 RMS(Int)= 0.00700509 Iteration 49 RMS(Cart)= 0.00000940 RMS(Int)= 0.00698910 Iteration 50 RMS(Cart)= 0.00000936 RMS(Int)= 0.00697319 Iteration 51 RMS(Cart)= 0.00000931 RMS(Int)= 0.00695736 Iteration 52 RMS(Cart)= 0.00000927 RMS(Int)= 0.00694160 Iteration 53 RMS(Cart)= 0.00000923 RMS(Int)= 0.00692591 Iteration 54 RMS(Cart)= 0.00000918 RMS(Int)= 0.00691030 Iteration 55 RMS(Cart)= 0.00000914 RMS(Int)= 0.00689476 Iteration 56 RMS(Cart)= 0.00000910 RMS(Int)= 0.00687930 Iteration 57 RMS(Cart)= 0.00000905 RMS(Int)= 0.00686391 Iteration 58 RMS(Cart)= 0.00000901 RMS(Int)= 0.00684859 Iteration 59 RMS(Cart)= 0.00000897 RMS(Int)= 0.00683334 Iteration 60 RMS(Cart)= 0.00000893 RMS(Int)= 0.00681816 Iteration 61 RMS(Cart)= 0.00000889 RMS(Int)= 0.00680305 Iteration 62 RMS(Cart)= 0.00000884 RMS(Int)= 0.00678802 Iteration 63 RMS(Cart)= 0.00000880 RMS(Int)= 0.00677305 Iteration 64 RMS(Cart)= 0.00000876 RMS(Int)= 0.00675815 Iteration 65 RMS(Cart)= 0.00000872 RMS(Int)= 0.00674332 Iteration 66 RMS(Cart)= 0.00000868 RMS(Int)= 0.00672856 Iteration 67 RMS(Cart)= 0.00000864 RMS(Int)= 0.00671386 Iteration 68 RMS(Cart)= 0.00000860 RMS(Int)= 0.00669924 Iteration 69 RMS(Cart)= 0.00000856 RMS(Int)= 0.00668468 Iteration 70 RMS(Cart)= 0.00000853 RMS(Int)= 0.00667018 Iteration 71 RMS(Cart)= 0.00000849 RMS(Int)= 0.00665575 Iteration 72 RMS(Cart)= 0.00000845 RMS(Int)= 0.00664139 Iteration 73 RMS(Cart)= 0.00000841 RMS(Int)= 0.00662709 Iteration 74 RMS(Cart)= 0.00000837 RMS(Int)= 0.00661285 Iteration 75 RMS(Cart)= 0.00000833 RMS(Int)= 0.00659868 Iteration 76 RMS(Cart)= 0.00000830 RMS(Int)= 0.00658457 Iteration 77 RMS(Cart)= 0.00000826 RMS(Int)= 0.00657053 Iteration 78 RMS(Cart)= 0.00000822 RMS(Int)= 0.00655655 Iteration 79 RMS(Cart)= 0.00000819 RMS(Int)= 0.00654262 Iteration 80 RMS(Cart)= 0.00000815 RMS(Int)= 0.00652877 Iteration 81 RMS(Cart)= 0.00000811 RMS(Int)= 0.00651497 Iteration 82 RMS(Cart)= 0.00000808 RMS(Int)= 0.00650123 Iteration 83 RMS(Cart)= 0.00000804 RMS(Int)= 0.00648756 Iteration 84 RMS(Cart)= 0.00000801 RMS(Int)= 0.00647394 Iteration 85 RMS(Cart)= 0.00000797 RMS(Int)= 0.00646038 Iteration 86 RMS(Cart)= 0.00000794 RMS(Int)= 0.00644689 Iteration 87 RMS(Cart)= 0.00000790 RMS(Int)= 0.00643345 Iteration 88 RMS(Cart)= 0.00000787 RMS(Int)= 0.00642007 Iteration 89 RMS(Cart)= 0.00000783 RMS(Int)= 0.00640675 Iteration 90 RMS(Cart)= 0.00000780 RMS(Int)= 0.00639348 Iteration 91 RMS(Cart)= 0.00000777 RMS(Int)= 0.00638027 Iteration 92 RMS(Cart)= 0.00000773 RMS(Int)= 0.00636712 Iteration 93 RMS(Cart)= 0.00000770 RMS(Int)= 0.00635403 Iteration 94 RMS(Cart)= 0.00000767 RMS(Int)= 0.00634099 Iteration 95 RMS(Cart)= 0.00000763 RMS(Int)= 0.00632801 Iteration 96 RMS(Cart)= 0.00000760 RMS(Int)= 0.00631508 Iteration 97 RMS(Cart)= 0.00000757 RMS(Int)= 0.00630221 Iteration 98 RMS(Cart)= 0.00000754 RMS(Int)= 0.00628939 Iteration 99 RMS(Cart)= 0.00000750 RMS(Int)= 0.00627663 Iteration100 RMS(Cart)= 0.00000747 RMS(Int)= 0.00626392 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00051940 RMS(Int)= 0.00801456 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00799498 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00797551 Iteration 4 RMS(Cart)= 0.00001129 RMS(Int)= 0.00795613 Iteration 5 RMS(Cart)= 0.00001123 RMS(Int)= 0.00793686 Iteration 6 RMS(Cart)= 0.00001118 RMS(Int)= 0.00791768 Iteration 7 RMS(Cart)= 0.00001112 RMS(Int)= 0.00789860 Iteration 8 RMS(Cart)= 0.00001106 RMS(Int)= 0.00787962 Iteration 9 RMS(Cart)= 0.00001101 RMS(Int)= 0.00786074 Iteration 10 RMS(Cart)= 0.00001095 RMS(Int)= 0.00784195 Iteration 11 RMS(Cart)= 0.00001090 RMS(Int)= 0.00782325 Iteration 12 RMS(Cart)= 0.00001084 RMS(Int)= 0.00780465 Iteration 13 RMS(Cart)= 0.00001079 RMS(Int)= 0.00778614 Iteration 14 RMS(Cart)= 0.00001073 RMS(Int)= 0.00776773 Iteration 15 RMS(Cart)= 0.00001068 RMS(Int)= 0.00774940 Iteration 16 RMS(Cart)= 0.00001062 RMS(Int)= 0.00773117 Iteration 17 RMS(Cart)= 0.00001057 RMS(Int)= 0.00771303 Iteration 18 RMS(Cart)= 0.00001052 RMS(Int)= 0.00769498 Iteration 19 RMS(Cart)= 0.00001047 RMS(Int)= 0.00767701 Iteration 20 RMS(Cart)= 0.00001042 RMS(Int)= 0.00765914 Iteration 21 RMS(Cart)= 0.00001036 RMS(Int)= 0.00764135 Iteration 22 RMS(Cart)= 0.00001031 RMS(Int)= 0.00762365 Iteration 23 RMS(Cart)= 0.00001026 RMS(Int)= 0.00760604 Iteration 24 RMS(Cart)= 0.00001021 RMS(Int)= 0.00758851 Iteration 25 RMS(Cart)= 0.00001016 RMS(Int)= 0.00757107 Iteration 26 RMS(Cart)= 0.00001011 RMS(Int)= 0.00755371 Iteration 27 RMS(Cart)= 0.00001007 RMS(Int)= 0.00753643 Iteration 28 RMS(Cart)= 0.00001002 RMS(Int)= 0.00751924 Iteration 29 RMS(Cart)= 0.00000997 RMS(Int)= 0.00750213 Iteration 30 RMS(Cart)= 0.00000992 RMS(Int)= 0.00748511 Iteration 31 RMS(Cart)= 0.00000987 RMS(Int)= 0.00746816 Iteration 32 RMS(Cart)= 0.00000983 RMS(Int)= 0.00745130 Iteration 33 RMS(Cart)= 0.00000978 RMS(Int)= 0.00743451 Iteration 34 RMS(Cart)= 0.00000973 RMS(Int)= 0.00741781 Iteration 35 RMS(Cart)= 0.00000969 RMS(Int)= 0.00740118 Iteration 36 RMS(Cart)= 0.00000964 RMS(Int)= 0.00738464 Iteration 37 RMS(Cart)= 0.00000960 RMS(Int)= 0.00736817 Iteration 38 RMS(Cart)= 0.00000955 RMS(Int)= 0.00735177 Iteration 39 RMS(Cart)= 0.00000951 RMS(Int)= 0.00733546 Iteration 40 RMS(Cart)= 0.00000946 RMS(Int)= 0.00731922 Iteration 41 RMS(Cart)= 0.00000942 RMS(Int)= 0.00730306 Iteration 42 RMS(Cart)= 0.00000937 RMS(Int)= 0.00728697 Iteration 43 RMS(Cart)= 0.00000933 RMS(Int)= 0.00727095 Iteration 44 RMS(Cart)= 0.00000929 RMS(Int)= 0.00725501 Iteration 45 RMS(Cart)= 0.00000924 RMS(Int)= 0.00723915 Iteration 46 RMS(Cart)= 0.00000920 RMS(Int)= 0.00722335 Iteration 47 RMS(Cart)= 0.00000916 RMS(Int)= 0.00720763 Iteration 48 RMS(Cart)= 0.00000912 RMS(Int)= 0.00719198 Iteration 49 RMS(Cart)= 0.00000907 RMS(Int)= 0.00717641 Iteration 50 RMS(Cart)= 0.00000903 RMS(Int)= 0.00716090 Iteration 51 RMS(Cart)= 0.00000899 RMS(Int)= 0.00714546 Iteration 52 RMS(Cart)= 0.00000895 RMS(Int)= 0.00713010 Iteration 53 RMS(Cart)= 0.00000891 RMS(Int)= 0.00711480 Iteration 54 RMS(Cart)= 0.00000887 RMS(Int)= 0.00709957 Iteration 55 RMS(Cart)= 0.00000883 RMS(Int)= 0.00708441 Iteration 56 RMS(Cart)= 0.00000879 RMS(Int)= 0.00706932 Iteration 57 RMS(Cart)= 0.00000875 RMS(Int)= 0.00705429 Iteration 58 RMS(Cart)= 0.00000871 RMS(Int)= 0.00703934 Iteration 59 RMS(Cart)= 0.00000867 RMS(Int)= 0.00702445 Iteration 60 RMS(Cart)= 0.00000863 RMS(Int)= 0.00700962 Iteration 61 RMS(Cart)= 0.00000860 RMS(Int)= 0.00699486 Iteration 62 RMS(Cart)= 0.00000856 RMS(Int)= 0.00698017 Iteration 63 RMS(Cart)= 0.00000852 RMS(Int)= 0.00696554 Iteration 64 RMS(Cart)= 0.00000848 RMS(Int)= 0.00695098 Iteration 65 RMS(Cart)= 0.00000845 RMS(Int)= 0.00693648 Iteration 66 RMS(Cart)= 0.00000841 RMS(Int)= 0.00692204 Iteration 67 RMS(Cart)= 0.00000837 RMS(Int)= 0.00690766 Iteration 68 RMS(Cart)= 0.00000834 RMS(Int)= 0.00689335 Iteration 69 RMS(Cart)= 0.00000830 RMS(Int)= 0.00687910 Iteration 70 RMS(Cart)= 0.00000826 RMS(Int)= 0.00686492 Iteration 71 RMS(Cart)= 0.00000823 RMS(Int)= 0.00685079 Iteration 72 RMS(Cart)= 0.00000819 RMS(Int)= 0.00683672 Iteration 73 RMS(Cart)= 0.00000816 RMS(Int)= 0.00682272 Iteration 74 RMS(Cart)= 0.00000812 RMS(Int)= 0.00680878 Iteration 75 RMS(Cart)= 0.00000809 RMS(Int)= 0.00679489 Iteration 76 RMS(Cart)= 0.00000805 RMS(Int)= 0.00678107 Iteration 77 RMS(Cart)= 0.00000802 RMS(Int)= 0.00676730 Iteration 78 RMS(Cart)= 0.00000798 RMS(Int)= 0.00675359 Iteration 79 RMS(Cart)= 0.00000795 RMS(Int)= 0.00673994 Iteration 80 RMS(Cart)= 0.00000792 RMS(Int)= 0.00672635 Iteration 81 RMS(Cart)= 0.00000788 RMS(Int)= 0.00671282 Iteration 82 RMS(Cart)= 0.00000785 RMS(Int)= 0.00669934 Iteration 83 RMS(Cart)= 0.00000782 RMS(Int)= 0.00668592 Iteration 84 RMS(Cart)= 0.00000778 RMS(Int)= 0.00667255 Iteration 85 RMS(Cart)= 0.00000775 RMS(Int)= 0.00665925 Iteration 86 RMS(Cart)= 0.00000772 RMS(Int)= 0.00664599 Iteration 87 RMS(Cart)= 0.00000769 RMS(Int)= 0.00663280 Iteration 88 RMS(Cart)= 0.00000765 RMS(Int)= 0.00661965 Iteration 89 RMS(Cart)= 0.00000762 RMS(Int)= 0.00660657 Iteration 90 RMS(Cart)= 0.00000759 RMS(Int)= 0.00659353 Iteration 91 RMS(Cart)= 0.00000756 RMS(Int)= 0.00658055 Iteration 92 RMS(Cart)= 0.00000753 RMS(Int)= 0.00656763 Iteration 93 RMS(Cart)= 0.00000750 RMS(Int)= 0.00655475 Iteration 94 RMS(Cart)= 0.00000747 RMS(Int)= 0.00654193 Iteration 95 RMS(Cart)= 0.00000743 RMS(Int)= 0.00652916 Iteration 96 RMS(Cart)= 0.00000740 RMS(Int)= 0.00651645 Iteration 97 RMS(Cart)= 0.00000737 RMS(Int)= 0.00650378 Iteration 98 RMS(Cart)= 0.00000734 RMS(Int)= 0.00649117 Iteration 99 RMS(Cart)= 0.00000731 RMS(Int)= 0.00647861 Iteration100 RMS(Cart)= 0.00000728 RMS(Int)= 0.00646610 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00052620 RMS(Int)= 0.00818215 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00816336 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00814465 Iteration 4 RMS(Cart)= 0.00001076 RMS(Int)= 0.00812604 Iteration 5 RMS(Cart)= 0.00001071 RMS(Int)= 0.00810751 Iteration 6 RMS(Cart)= 0.00001066 RMS(Int)= 0.00808908 Iteration 7 RMS(Cart)= 0.00001061 RMS(Int)= 0.00807074 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.00805248 Iteration 9 RMS(Cart)= 0.00001051 RMS(Int)= 0.00803431 Iteration 10 RMS(Cart)= 0.00001046 RMS(Int)= 0.00801623 Iteration 11 RMS(Cart)= 0.00001041 RMS(Int)= 0.00799823 Iteration 12 RMS(Cart)= 0.00001036 RMS(Int)= 0.00798032 Iteration 13 RMS(Cart)= 0.00001031 RMS(Int)= 0.00796250 Iteration 14 RMS(Cart)= 0.00001026 RMS(Int)= 0.00794476 Iteration 15 RMS(Cart)= 0.00001021 RMS(Int)= 0.00792710 Iteration 16 RMS(Cart)= 0.00001016 RMS(Int)= 0.00790953 Iteration 17 RMS(Cart)= 0.00001011 RMS(Int)= 0.00789204 Iteration 18 RMS(Cart)= 0.00001007 RMS(Int)= 0.00787463 Iteration 19 RMS(Cart)= 0.00001002 RMS(Int)= 0.00785730 Iteration 20 RMS(Cart)= 0.00000997 RMS(Int)= 0.00784005 Iteration 21 RMS(Cart)= 0.00000993 RMS(Int)= 0.00782289 Iteration 22 RMS(Cart)= 0.00000988 RMS(Int)= 0.00780580 Iteration 23 RMS(Cart)= 0.00000983 RMS(Int)= 0.00778879 Iteration 24 RMS(Cart)= 0.00000979 RMS(Int)= 0.00777186 Iteration 25 RMS(Cart)= 0.00000974 RMS(Int)= 0.00775501 Iteration 26 RMS(Cart)= 0.00000970 RMS(Int)= 0.00773824 Iteration 27 RMS(Cart)= 0.00000965 RMS(Int)= 0.00772154 Iteration 28 RMS(Cart)= 0.00000961 RMS(Int)= 0.00770492 Iteration 29 RMS(Cart)= 0.00000957 RMS(Int)= 0.00768837 Iteration 30 RMS(Cart)= 0.00000952 RMS(Int)= 0.00767190 Iteration 31 RMS(Cart)= 0.00000948 RMS(Int)= 0.00765551 Iteration 32 RMS(Cart)= 0.00000944 RMS(Int)= 0.00763919 Iteration 33 RMS(Cart)= 0.00000939 RMS(Int)= 0.00762294 Iteration 34 RMS(Cart)= 0.00000935 RMS(Int)= 0.00760676 Iteration 35 RMS(Cart)= 0.00000931 RMS(Int)= 0.00759066 Iteration 36 RMS(Cart)= 0.00000927 RMS(Int)= 0.00757463 Iteration 37 RMS(Cart)= 0.00000923 RMS(Int)= 0.00755867 Iteration 38 RMS(Cart)= 0.00000918 RMS(Int)= 0.00754279 Iteration 39 RMS(Cart)= 0.00000914 RMS(Int)= 0.00752697 Iteration 40 RMS(Cart)= 0.00000910 RMS(Int)= 0.00751122 Iteration 41 RMS(Cart)= 0.00000906 RMS(Int)= 0.00749555 Iteration 42 RMS(Cart)= 0.00000902 RMS(Int)= 0.00747994 Iteration 43 RMS(Cart)= 0.00000898 RMS(Int)= 0.00746440 Iteration 44 RMS(Cart)= 0.00000894 RMS(Int)= 0.00744893 Iteration 45 RMS(Cart)= 0.00000890 RMS(Int)= 0.00743353 Iteration 46 RMS(Cart)= 0.00000886 RMS(Int)= 0.00741819 Iteration 47 RMS(Cart)= 0.00000883 RMS(Int)= 0.00740292 Iteration 48 RMS(Cart)= 0.00000879 RMS(Int)= 0.00738772 Iteration 49 RMS(Cart)= 0.00000875 RMS(Int)= 0.00737259 Iteration 50 RMS(Cart)= 0.00000871 RMS(Int)= 0.00735751 Iteration 51 RMS(Cart)= 0.00000867 RMS(Int)= 0.00734251 Iteration 52 RMS(Cart)= 0.00000864 RMS(Int)= 0.00732757 Iteration 53 RMS(Cart)= 0.00000860 RMS(Int)= 0.00731269 Iteration 54 RMS(Cart)= 0.00000856 RMS(Int)= 0.00729788 Iteration 55 RMS(Cart)= 0.00000853 RMS(Int)= 0.00728313 Iteration 56 RMS(Cart)= 0.00000849 RMS(Int)= 0.00726844 Iteration 57 RMS(Cart)= 0.00000845 RMS(Int)= 0.00725382 Iteration 58 RMS(Cart)= 0.00000842 RMS(Int)= 0.00723926 Iteration 59 RMS(Cart)= 0.00000838 RMS(Int)= 0.00722476 Iteration 60 RMS(Cart)= 0.00000835 RMS(Int)= 0.00721032 Iteration 61 RMS(Cart)= 0.00000831 RMS(Int)= 0.00719594 Iteration 62 RMS(Cart)= 0.00000827 RMS(Int)= 0.00718162 Iteration 63 RMS(Cart)= 0.00000824 RMS(Int)= 0.00716736 Iteration 64 RMS(Cart)= 0.00000821 RMS(Int)= 0.00715316 Iteration 65 RMS(Cart)= 0.00000817 RMS(Int)= 0.00713903 Iteration 66 RMS(Cart)= 0.00000814 RMS(Int)= 0.00712495 Iteration 67 RMS(Cart)= 0.00000810 RMS(Int)= 0.00711093 Iteration 68 RMS(Cart)= 0.00000807 RMS(Int)= 0.00709696 Iteration 69 RMS(Cart)= 0.00000804 RMS(Int)= 0.00708306 Iteration 70 RMS(Cart)= 0.00000800 RMS(Int)= 0.00706921 Iteration 71 RMS(Cart)= 0.00000797 RMS(Int)= 0.00705542 Iteration 72 RMS(Cart)= 0.00000794 RMS(Int)= 0.00704169 Iteration 73 RMS(Cart)= 0.00000790 RMS(Int)= 0.00702801 Iteration 74 RMS(Cart)= 0.00000787 RMS(Int)= 0.00701439 Iteration 75 RMS(Cart)= 0.00000784 RMS(Int)= 0.00700082 Iteration 76 RMS(Cart)= 0.00000781 RMS(Int)= 0.00698731 Iteration 77 RMS(Cart)= 0.00000778 RMS(Int)= 0.00697385 Iteration 78 RMS(Cart)= 0.00000774 RMS(Int)= 0.00696045 Iteration 79 RMS(Cart)= 0.00000771 RMS(Int)= 0.00694711 Iteration 80 RMS(Cart)= 0.00000768 RMS(Int)= 0.00693381 Iteration 81 RMS(Cart)= 0.00000765 RMS(Int)= 0.00692057 Iteration 82 RMS(Cart)= 0.00000762 RMS(Int)= 0.00690739 Iteration 83 RMS(Cart)= 0.00000759 RMS(Int)= 0.00689425 Iteration 84 RMS(Cart)= 0.00000756 RMS(Int)= 0.00688117 Iteration 85 RMS(Cart)= 0.00000753 RMS(Int)= 0.00686815 Iteration 86 RMS(Cart)= 0.00000750 RMS(Int)= 0.00685517 Iteration 87 RMS(Cart)= 0.00000747 RMS(Int)= 0.00684224 Iteration 88 RMS(Cart)= 0.00000744 RMS(Int)= 0.00682937 Iteration 89 RMS(Cart)= 0.00000741 RMS(Int)= 0.00681655 Iteration 90 RMS(Cart)= 0.00000738 RMS(Int)= 0.00680378 Iteration 91 RMS(Cart)= 0.00000735 RMS(Int)= 0.00679105 Iteration 92 RMS(Cart)= 0.00000732 RMS(Int)= 0.00677838 Iteration 93 RMS(Cart)= 0.00000729 RMS(Int)= 0.00676576 Iteration 94 RMS(Cart)= 0.00000726 RMS(Int)= 0.00675319 Iteration 95 RMS(Cart)= 0.00000724 RMS(Int)= 0.00674067 Iteration 96 RMS(Cart)= 0.00000721 RMS(Int)= 0.00672819 Iteration 97 RMS(Cart)= 0.00000718 RMS(Int)= 0.00671577 Iteration 98 RMS(Cart)= 0.00000715 RMS(Int)= 0.00670339 Iteration 99 RMS(Cart)= 0.00000712 RMS(Int)= 0.00669106 Iteration100 RMS(Cart)= 0.00000710 RMS(Int)= 0.00667878 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00053431 RMS(Int)= 0.00835675 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00833876 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00832085 Iteration 4 RMS(Cart)= 0.00001025 RMS(Int)= 0.00830303 Iteration 5 RMS(Cart)= 0.00001020 RMS(Int)= 0.00828529 Iteration 6 RMS(Cart)= 0.00001015 RMS(Int)= 0.00826763 Iteration 7 RMS(Cart)= 0.00001011 RMS(Int)= 0.00825005 Iteration 8 RMS(Cart)= 0.00001006 RMS(Int)= 0.00823254 Iteration 9 RMS(Cart)= 0.00001002 RMS(Int)= 0.00821512 Iteration 10 RMS(Cart)= 0.00000997 RMS(Int)= 0.00819778 Iteration 11 RMS(Cart)= 0.00000993 RMS(Int)= 0.00818052 Iteration 12 RMS(Cart)= 0.00000988 RMS(Int)= 0.00816333 Iteration 13 RMS(Cart)= 0.00000984 RMS(Int)= 0.00814622 Iteration 14 RMS(Cart)= 0.00000979 RMS(Int)= 0.00812918 Iteration 15 RMS(Cart)= 0.00000975 RMS(Int)= 0.00811223 Iteration 16 RMS(Cart)= 0.00000970 RMS(Int)= 0.00809535 Iteration 17 RMS(Cart)= 0.00000966 RMS(Int)= 0.00807854 Iteration 18 RMS(Cart)= 0.00000962 RMS(Int)= 0.00806181 Iteration 19 RMS(Cart)= 0.00000958 RMS(Int)= 0.00804515 Iteration 20 RMS(Cart)= 0.00000953 RMS(Int)= 0.00802856 Iteration 21 RMS(Cart)= 0.00000949 RMS(Int)= 0.00801205 Iteration 22 RMS(Cart)= 0.00000945 RMS(Int)= 0.00799561 Iteration 23 RMS(Cart)= 0.00000941 RMS(Int)= 0.00797924 Iteration 24 RMS(Cart)= 0.00000937 RMS(Int)= 0.00796294 Iteration 25 RMS(Cart)= 0.00000933 RMS(Int)= 0.00794672 Iteration 26 RMS(Cart)= 0.00000929 RMS(Int)= 0.00793056 Iteration 27 RMS(Cart)= 0.00000925 RMS(Int)= 0.00791448 Iteration 28 RMS(Cart)= 0.00000921 RMS(Int)= 0.00789846 Iteration 29 RMS(Cart)= 0.00000917 RMS(Int)= 0.00788251 Iteration 30 RMS(Cart)= 0.00000913 RMS(Int)= 0.00786664 Iteration 31 RMS(Cart)= 0.00000909 RMS(Int)= 0.00785082 Iteration 32 RMS(Cart)= 0.00000905 RMS(Int)= 0.00783508 Iteration 33 RMS(Cart)= 0.00000901 RMS(Int)= 0.00781941 Iteration 34 RMS(Cart)= 0.00000897 RMS(Int)= 0.00780380 Iteration 35 RMS(Cart)= 0.00000893 RMS(Int)= 0.00778826 Iteration 36 RMS(Cart)= 0.00000889 RMS(Int)= 0.00777278 Iteration 37 RMS(Cart)= 0.00000886 RMS(Int)= 0.00775737 Iteration 38 RMS(Cart)= 0.00000882 RMS(Int)= 0.00774202 Iteration 39 RMS(Cart)= 0.00000878 RMS(Int)= 0.00772674 Iteration 40 RMS(Cart)= 0.00000875 RMS(Int)= 0.00771152 Iteration 41 RMS(Cart)= 0.00000871 RMS(Int)= 0.00769637 Iteration 42 RMS(Cart)= 0.00000867 RMS(Int)= 0.00768128 Iteration 43 RMS(Cart)= 0.00000864 RMS(Int)= 0.00766625 Iteration 44 RMS(Cart)= 0.00000860 RMS(Int)= 0.00765129 Iteration 45 RMS(Cart)= 0.00000856 RMS(Int)= 0.00763639 Iteration 46 RMS(Cart)= 0.00000853 RMS(Int)= 0.00762155 Iteration 47 RMS(Cart)= 0.00000849 RMS(Int)= 0.00760677 Iteration 48 RMS(Cart)= 0.00000846 RMS(Int)= 0.00759205 Iteration 49 RMS(Cart)= 0.00000842 RMS(Int)= 0.00757739 Iteration 50 RMS(Cart)= 0.00000839 RMS(Int)= 0.00756279 Iteration 51 RMS(Cart)= 0.00000835 RMS(Int)= 0.00754825 Iteration 52 RMS(Cart)= 0.00000832 RMS(Int)= 0.00753377 Iteration 53 RMS(Cart)= 0.00000829 RMS(Int)= 0.00751935 Iteration 54 RMS(Cart)= 0.00000825 RMS(Int)= 0.00750499 Iteration 55 RMS(Cart)= 0.00000822 RMS(Int)= 0.00749069 Iteration 56 RMS(Cart)= 0.00000818 RMS(Int)= 0.00747645 Iteration 57 RMS(Cart)= 0.00000815 RMS(Int)= 0.00746226 Iteration 58 RMS(Cart)= 0.00000812 RMS(Int)= 0.00744813 Iteration 59 RMS(Cart)= 0.00000809 RMS(Int)= 0.00743405 Iteration 60 RMS(Cart)= 0.00000805 RMS(Int)= 0.00742004 Iteration 61 RMS(Cart)= 0.00000802 RMS(Int)= 0.00740608 Iteration 62 RMS(Cart)= 0.00000799 RMS(Int)= 0.00739217 Iteration 63 RMS(Cart)= 0.00000796 RMS(Int)= 0.00737832 Iteration 64 RMS(Cart)= 0.00000793 RMS(Int)= 0.00736453 Iteration 65 RMS(Cart)= 0.00000789 RMS(Int)= 0.00735079 Iteration 66 RMS(Cart)= 0.00000786 RMS(Int)= 0.00733710 Iteration 67 RMS(Cart)= 0.00000783 RMS(Int)= 0.00732347 Iteration 68 RMS(Cart)= 0.00000780 RMS(Int)= 0.00730989 Iteration 69 RMS(Cart)= 0.00000777 RMS(Int)= 0.00729637 Iteration 70 RMS(Cart)= 0.00000774 RMS(Int)= 0.00728290 Iteration 71 RMS(Cart)= 0.00000771 RMS(Int)= 0.00726948 Iteration 72 RMS(Cart)= 0.00000768 RMS(Int)= 0.00725611 Iteration 73 RMS(Cart)= 0.00000765 RMS(Int)= 0.00724280 Iteration 74 RMS(Cart)= 0.00000762 RMS(Int)= 0.00722953 Iteration 75 RMS(Cart)= 0.00000759 RMS(Int)= 0.00721632 Iteration 76 RMS(Cart)= 0.00000756 RMS(Int)= 0.00720316 Iteration 77 RMS(Cart)= 0.00000753 RMS(Int)= 0.00719005 Iteration 78 RMS(Cart)= 0.00000750 RMS(Int)= 0.00717700 Iteration 79 RMS(Cart)= 0.00000747 RMS(Int)= 0.00716399 Iteration 80 RMS(Cart)= 0.00000744 RMS(Int)= 0.00715103 Iteration 81 RMS(Cart)= 0.00000742 RMS(Int)= 0.00713812 Iteration 82 RMS(Cart)= 0.00000739 RMS(Int)= 0.00712526 Iteration 83 RMS(Cart)= 0.00000736 RMS(Int)= 0.00711245 Iteration 84 RMS(Cart)= 0.00000733 RMS(Int)= 0.00709969 Iteration 85 RMS(Cart)= 0.00000730 RMS(Int)= 0.00708698 Iteration 86 RMS(Cart)= 0.00000727 RMS(Int)= 0.00707432 Iteration 87 RMS(Cart)= 0.00000725 RMS(Int)= 0.00706170 Iteration 88 RMS(Cart)= 0.00000722 RMS(Int)= 0.00704913 Iteration 89 RMS(Cart)= 0.00000719 RMS(Int)= 0.00703661 Iteration 90 RMS(Cart)= 0.00000717 RMS(Int)= 0.00702413 Iteration 91 RMS(Cart)= 0.00000714 RMS(Int)= 0.00701171 Iteration 92 RMS(Cart)= 0.00000711 RMS(Int)= 0.00699933 Iteration 93 RMS(Cart)= 0.00000708 RMS(Int)= 0.00698699 Iteration 94 RMS(Cart)= 0.00000706 RMS(Int)= 0.00697470 Iteration 95 RMS(Cart)= 0.00000703 RMS(Int)= 0.00696246 Iteration 96 RMS(Cart)= 0.00000701 RMS(Int)= 0.00695026 Iteration 97 RMS(Cart)= 0.00000698 RMS(Int)= 0.00693811 Iteration 98 RMS(Cart)= 0.00000695 RMS(Int)= 0.00692600 Iteration 99 RMS(Cart)= 0.00000693 RMS(Int)= 0.00691394 Iteration100 RMS(Cart)= 0.00000690 RMS(Int)= 0.00690192 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00054367 RMS(Int)= 0.00853791 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00852076 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00850369 Iteration 4 RMS(Cart)= 0.00000973 RMS(Int)= 0.00848669 Iteration 5 RMS(Cart)= 0.00000969 RMS(Int)= 0.00846976 Iteration 6 RMS(Cart)= 0.00000965 RMS(Int)= 0.00845291 Iteration 7 RMS(Cart)= 0.00000961 RMS(Int)= 0.00843613 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00841941 Iteration 9 RMS(Cart)= 0.00000953 RMS(Int)= 0.00840278 Iteration 10 RMS(Cart)= 0.00000949 RMS(Int)= 0.00838621 Iteration 11 RMS(Cart)= 0.00000945 RMS(Int)= 0.00836971 Iteration 12 RMS(Cart)= 0.00000941 RMS(Int)= 0.00835328 Iteration 13 RMS(Cart)= 0.00000937 RMS(Int)= 0.00833692 Iteration 14 RMS(Cart)= 0.00000933 RMS(Int)= 0.00832063 Iteration 15 RMS(Cart)= 0.00000929 RMS(Int)= 0.00830441 Iteration 16 RMS(Cart)= 0.00000925 RMS(Int)= 0.00828825 Iteration 17 RMS(Cart)= 0.00000921 RMS(Int)= 0.00827217 Iteration 18 RMS(Cart)= 0.00000917 RMS(Int)= 0.00825615 Iteration 19 RMS(Cart)= 0.00000913 RMS(Int)= 0.00824019 Iteration 20 RMS(Cart)= 0.00000909 RMS(Int)= 0.00822431 Iteration 21 RMS(Cart)= 0.00000906 RMS(Int)= 0.00820849 Iteration 22 RMS(Cart)= 0.00000902 RMS(Int)= 0.00819273 Iteration 23 RMS(Cart)= 0.00000898 RMS(Int)= 0.00817704 Iteration 24 RMS(Cart)= 0.00000894 RMS(Int)= 0.00816141 Iteration 25 RMS(Cart)= 0.00000891 RMS(Int)= 0.00814585 Iteration 26 RMS(Cart)= 0.00000887 RMS(Int)= 0.00813035 Iteration 27 RMS(Cart)= 0.00000884 RMS(Int)= 0.00811492 Iteration 28 RMS(Cart)= 0.00000880 RMS(Int)= 0.00809955 Iteration 29 RMS(Cart)= 0.00000876 RMS(Int)= 0.00808424 Iteration 30 RMS(Cart)= 0.00000873 RMS(Int)= 0.00806899 Iteration 31 RMS(Cart)= 0.00000869 RMS(Int)= 0.00805380 Iteration 32 RMS(Cart)= 0.00000866 RMS(Int)= 0.00803868 Iteration 33 RMS(Cart)= 0.00000862 RMS(Int)= 0.00802361 Iteration 34 RMS(Cart)= 0.00000859 RMS(Int)= 0.00800861 Iteration 35 RMS(Cart)= 0.00000855 RMS(Int)= 0.00799367 Iteration 36 RMS(Cart)= 0.00000852 RMS(Int)= 0.00797878 Iteration 37 RMS(Cart)= 0.00000848 RMS(Int)= 0.00796396 Iteration 38 RMS(Cart)= 0.00000845 RMS(Int)= 0.00794919 Iteration 39 RMS(Cart)= 0.00000842 RMS(Int)= 0.00793449 Iteration 40 RMS(Cart)= 0.00000838 RMS(Int)= 0.00791984 Iteration 41 RMS(Cart)= 0.00000835 RMS(Int)= 0.00790525 Iteration 42 RMS(Cart)= 0.00000832 RMS(Int)= 0.00789072 Iteration 43 RMS(Cart)= 0.00000828 RMS(Int)= 0.00787624 Iteration 44 RMS(Cart)= 0.00000825 RMS(Int)= 0.00786182 Iteration 45 RMS(Cart)= 0.00000822 RMS(Int)= 0.00784746 Iteration 46 RMS(Cart)= 0.00000819 RMS(Int)= 0.00783315 Iteration 47 RMS(Cart)= 0.00000815 RMS(Int)= 0.00781890 Iteration 48 RMS(Cart)= 0.00000812 RMS(Int)= 0.00780471 Iteration 49 RMS(Cart)= 0.00000809 RMS(Int)= 0.00779057 Iteration 50 RMS(Cart)= 0.00000806 RMS(Int)= 0.00777649 Iteration 51 RMS(Cart)= 0.00000803 RMS(Int)= 0.00776246 Iteration 52 RMS(Cart)= 0.00000800 RMS(Int)= 0.00774848 Iteration 53 RMS(Cart)= 0.00000797 RMS(Int)= 0.00773456 Iteration 54 RMS(Cart)= 0.00000794 RMS(Int)= 0.00772069 Iteration 55 RMS(Cart)= 0.00000791 RMS(Int)= 0.00770687 Iteration 56 RMS(Cart)= 0.00000787 RMS(Int)= 0.00769311 Iteration 57 RMS(Cart)= 0.00000784 RMS(Int)= 0.00767940 Iteration 58 RMS(Cart)= 0.00000781 RMS(Int)= 0.00766574 Iteration 59 RMS(Cart)= 0.00000778 RMS(Int)= 0.00765214 Iteration 60 RMS(Cart)= 0.00000776 RMS(Int)= 0.00763858 Iteration 61 RMS(Cart)= 0.00000773 RMS(Int)= 0.00762508 Iteration 62 RMS(Cart)= 0.00000770 RMS(Int)= 0.00761163 Iteration 63 RMS(Cart)= 0.00000767 RMS(Int)= 0.00759823 Iteration 64 RMS(Cart)= 0.00000764 RMS(Int)= 0.00758488 Iteration 65 RMS(Cart)= 0.00000761 RMS(Int)= 0.00757158 Iteration 66 RMS(Cart)= 0.00000758 RMS(Int)= 0.00755833 Iteration 67 RMS(Cart)= 0.00000755 RMS(Int)= 0.00754512 Iteration 68 RMS(Cart)= 0.00000752 RMS(Int)= 0.00753197 Iteration 69 RMS(Cart)= 0.00000750 RMS(Int)= 0.00751887 Iteration 70 RMS(Cart)= 0.00000747 RMS(Int)= 0.00750582 Iteration 71 RMS(Cart)= 0.00000744 RMS(Int)= 0.00749281 Iteration 72 RMS(Cart)= 0.00000741 RMS(Int)= 0.00747985 Iteration 73 RMS(Cart)= 0.00000739 RMS(Int)= 0.00746694 Iteration 74 RMS(Cart)= 0.00000736 RMS(Int)= 0.00745408 Iteration 75 RMS(Cart)= 0.00000733 RMS(Int)= 0.00744126 Iteration 76 RMS(Cart)= 0.00000730 RMS(Int)= 0.00742850 Iteration 77 RMS(Cart)= 0.00000728 RMS(Int)= 0.00741578 Iteration 78 RMS(Cart)= 0.00000725 RMS(Int)= 0.00740310 Iteration 79 RMS(Cart)= 0.00000722 RMS(Int)= 0.00739047 Iteration 80 RMS(Cart)= 0.00000720 RMS(Int)= 0.00737789 Iteration 81 RMS(Cart)= 0.00000717 RMS(Int)= 0.00736535 Iteration 82 RMS(Cart)= 0.00000715 RMS(Int)= 0.00735286 Iteration 83 RMS(Cart)= 0.00000712 RMS(Int)= 0.00734042 Iteration 84 RMS(Cart)= 0.00000709 RMS(Int)= 0.00732801 Iteration 85 RMS(Cart)= 0.00000707 RMS(Int)= 0.00731566 Iteration 86 RMS(Cart)= 0.00000704 RMS(Int)= 0.00730335 Iteration 87 RMS(Cart)= 0.00000702 RMS(Int)= 0.00729108 Iteration 88 RMS(Cart)= 0.00000699 RMS(Int)= 0.00727885 Iteration 89 RMS(Cart)= 0.00000697 RMS(Int)= 0.00726667 Iteration 90 RMS(Cart)= 0.00000694 RMS(Int)= 0.00725454 Iteration 91 RMS(Cart)= 0.00000692 RMS(Int)= 0.00724244 Iteration 92 RMS(Cart)= 0.00000689 RMS(Int)= 0.00723039 Iteration 93 RMS(Cart)= 0.00000687 RMS(Int)= 0.00721838 Iteration 94 RMS(Cart)= 0.00000684 RMS(Int)= 0.00720642 Iteration 95 RMS(Cart)= 0.00000682 RMS(Int)= 0.00719450 Iteration 96 RMS(Cart)= 0.00000680 RMS(Int)= 0.00718261 Iteration 97 RMS(Cart)= 0.00000677 RMS(Int)= 0.00717077 Iteration 98 RMS(Cart)= 0.00000675 RMS(Int)= 0.00715898 Iteration 99 RMS(Cart)= 0.00000672 RMS(Int)= 0.00714722 Iteration100 RMS(Cart)= 0.00000670 RMS(Int)= 0.00713551 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00508371 RMS(Int)= 0.49950314 Iteration 2 RMS(Cart)= 0.00313436 RMS(Int)= 0.26040258 Iteration 3 RMS(Cart)= 0.00160036 RMS(Int)= 0.35133031 Iteration 4 RMS(Cart)= 0.00208513 RMS(Int)= 0.43896499 Iteration 5 RMS(Cart)= 0.00269914 RMS(Int)= 0.31524400 Iteration 6 RMS(Cart)= 0.00196412 RMS(Int)= 0.49819681 Iteration 7 RMS(Cart)= 0.00294265 RMS(Int)= 0.36221498 Iteration 8 RMS(Cart)= 0.00258499 RMS(Int)= 0.44995611 Iteration 9 RMS(Cart)= 0.00264832 RMS(Int)= 0.33010276 Iteration 10 RMS(Cart)= 0.00213897 RMS(Int)= 0.49737623 Iteration 11 RMS(Cart)= 0.00300226 RMS(Int)= 0.27306853 Iteration 12 RMS(Cart)= 0.00167934 RMS(Int)= 0.36392469 Iteration 13 RMS(Cart)= 0.00216842 RMS(Int)= 0.42663373 Iteration 14 RMS(Cart)= 0.00263960 RMS(Int)= 0.33402209 Iteration 15 RMS(Cart)= 0.00209347 RMS(Int)= 0.46892501 Iteration 16 RMS(Cart)= 0.00285178 RMS(Int)= 0.28774251 Iteration 17 RMS(Cart)= 0.00177521 RMS(Int)= 0.41522269 Iteration 18 RMS(Cart)= 0.00246627 RMS(Int)= 0.38804710 Iteration 19 RMS(Cart)= 0.00251987 RMS(Int)= 0.44310242 Iteration 20 RMS(Cart)= 0.00279155 RMS(Int)= 0.38147404 Iteration 21 RMS(Cart)= 0.00250010 RMS(Int)= 0.48306604 Iteration 22 RMS(Cart)= 0.00304344 RMS(Int)= 0.37022745 Iteration 23 RMS(Cart)= 0.00251079 RMS(Int)= 0.46857364 Iteration 24 RMS(Cart)= 0.00275901 RMS(Int)= 0.30510530 Iteration 25 RMS(Cart)= 0.00194996 RMS(Int)= 0.44374327 Iteration 26 RMS(Cart)= 0.00263904 RMS(Int)= 0.37757210 Iteration 27 RMS(Cart)= 0.00251573 RMS(Int)= 0.49188967 Iteration 28 RMS(Cart)= 0.00308761 RMS(Int)= 0.36790193 Iteration 29 RMS(Cart)= 0.00252085 RMS(Int)= 0.45899592 Iteration 30 RMS(Cart)= 0.00270350 RMS(Int)= 0.31748059 Iteration 31 RMS(Cart)= 0.00204735 RMS(Int)= 0.47762143 Iteration 32 RMS(Cart)= 0.00283298 RMS(Int)= 0.36761800 Iteration 33 RMS(Cart)= 0.00254484 RMS(Int)= 0.46989917 Iteration 34 RMS(Cart)= 0.00276456 RMS(Int)= 0.30246081 Iteration 35 RMS(Cart)= 0.00192527 RMS(Int)= 0.43756637 Iteration 36 RMS(Cart)= 0.00260293 RMS(Int)= 0.37973169 Iteration 37 RMS(Cart)= 0.00251402 RMS(Int)= 0.48192055 Iteration 38 RMS(Cart)= 0.00302822 RMS(Int)= 0.37023065 Iteration 39 RMS(Cart)= 0.00251276 RMS(Int)= 0.46953970 Iteration 40 RMS(Cart)= 0.00276441 RMS(Int)= 0.30391657 Iteration 41 RMS(Cart)= 0.00194022 RMS(Int)= 0.44041494 Iteration 42 RMS(Cart)= 0.00261985 RMS(Int)= 0.37874976 Iteration 43 RMS(Cart)= 0.00251452 RMS(Int)= 0.48652653 Iteration 44 RMS(Cart)= 0.00305578 RMS(Int)= 0.36913315 Iteration 45 RMS(Cart)= 0.00251626 RMS(Int)= 0.46452995 Iteration 46 RMS(Cart)= 0.00273548 RMS(Int)= 0.30992319 Iteration 47 RMS(Cart)= 0.00198791 RMS(Int)= 0.45747967 Iteration 48 RMS(Cart)= 0.00271787 RMS(Int)= 0.37311783 Iteration 49 RMS(Cart)= 0.00252421 RMS(Int)= 0.49408445 Iteration 50 RMS(Cart)= 0.00290482 RMS(Int)= 0.28191361 Iteration 51 RMS(Cart)= 0.00176272 RMS(Int)= 0.37618408 Iteration 52 RMS(Cart)= 0.00224626 RMS(Int)= 0.41578138 Iteration 53 RMS(Cart)= 0.00259263 RMS(Int)= 0.35594119 Iteration 54 RMS(Cart)= 0.00224080 RMS(Int)= 0.43762262 Iteration 55 RMS(Cart)= 0.00268957 RMS(Int)= 0.31807048 Iteration 56 RMS(Cart)= 0.00198553 RMS(Int)= 0.50417128 Iteration 57 RMS(Cart)= 0.00297685 RMS(Int)= 0.36105201 Iteration 58 RMS(Cart)= 0.00259498 RMS(Int)= 0.44523832 Iteration 59 RMS(Cart)= 0.00262088 RMS(Int)= 0.33915038 Iteration 60 RMS(Cart)= 0.00220714 RMS(Int)= 0.47960497 Iteration 61 RMS(Cart)= 0.00290217 RMS(Int)= 0.28256778 Iteration 62 RMS(Cart)= 0.00174368 RMS(Int)= 0.39467889 Iteration 63 RMS(Cart)= 0.00234803 RMS(Int)= 0.39982123 Iteration 64 RMS(Cart)= 0.00254185 RMS(Int)= 0.39890892 Iteration 65 RMS(Cart)= 0.00251685 RMS(Int)= 0.40158769 Iteration 66 RMS(Cart)= 0.00253898 RMS(Int)= 0.39799314 Iteration 67 RMS(Cart)= 0.00251636 RMS(Int)= 0.40260846 Iteration 68 RMS(Cart)= 0.00254124 RMS(Int)= 0.39507087 Iteration 69 RMS(Cart)= 0.00249825 RMS(Int)= 0.40445638 Iteration 70 RMS(Cart)= 0.00254726 RMS(Int)= 0.38901407 Iteration 71 RMS(Cart)= 0.00245937 RMS(Int)= 0.40842320 Iteration 72 RMS(Cart)= 0.00256129 RMS(Int)= 0.37684328 Iteration 73 RMS(Cart)= 0.00238048 RMS(Int)= 0.41753268 Iteration 74 RMS(Cart)= 0.00259727 RMS(Int)= 0.35339527 Iteration 75 RMS(Cart)= 0.00222582 RMS(Int)= 0.44102271 Iteration 76 RMS(Cart)= 0.00270603 RMS(Int)= 0.31378284 Iteration 77 RMS(Cart)= 0.00195602 RMS(Int)= 0.49360334 Iteration 78 RMS(Cart)= 0.00291669 RMS(Int)= 0.36319023 Iteration 79 RMS(Cart)= 0.00257710 RMS(Int)= 0.45382522 Iteration 80 RMS(Cart)= 0.00267083 RMS(Int)= 0.32353139 Iteration 81 RMS(Cart)= 0.00208885 RMS(Int)= 0.49410103 Iteration 82 RMS(Cart)= 0.00292612 RMS(Int)= 0.36376287 Iteration 83 RMS(Cart)= 0.00256851 RMS(Int)= 0.45393126 Iteration 84 RMS(Cart)= 0.00267180 RMS(Int)= 0.32366944 Iteration 85 RMS(Cart)= 0.00209075 RMS(Int)= 0.49417475 Iteration 86 RMS(Cart)= 0.00292663 RMS(Int)= 0.36375499 Iteration 87 RMS(Cart)= 0.00256851 RMS(Int)= 0.45387289 Iteration 88 RMS(Cart)= 0.00267147 RMS(Int)= 0.32376763 Iteration 89 RMS(Cart)= 0.00209152 RMS(Int)= 0.49440124 Iteration 90 RMS(Cart)= 0.00292791 RMS(Int)= 0.36370655 Iteration 91 RMS(Cart)= 0.00256886 RMS(Int)= 0.45367473 Iteration 92 RMS(Cart)= 0.00267032 RMS(Int)= 0.32408972 Iteration 93 RMS(Cart)= 0.00209399 RMS(Int)= 0.49515143 Iteration 94 RMS(Cart)= 0.00293217 RMS(Int)= 0.36354644 Iteration 95 RMS(Cart)= 0.00257003 RMS(Int)= 0.45302170 Iteration 96 RMS(Cart)= 0.00266652 RMS(Int)= 0.32516323 Iteration 97 RMS(Cart)= 0.00210222 RMS(Int)= 0.49762615 Iteration 98 RMS(Cart)= 0.00294620 RMS(Int)= 0.36302520 Iteration 99 RMS(Cart)= 0.00257395 RMS(Int)= 0.45090547 Iteration100 RMS(Cart)= 0.00265422 RMS(Int)= 0.32877483 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72672 -0.00014 -0.00050 -0.00053 -0.00102 2.72570 R2 2.54234 -0.00012 0.00045 -0.00023 0.00025 2.54259 R3 2.05992 0.00003 0.00006 0.00002 0.00009 2.06002 R4 5.88125 -0.00019 -0.03103 0.00092 -0.03010 5.85114 R5 2.66514 -0.00014 -0.00023 -0.00012 -0.00034 2.66480 R6 2.05974 -0.00004 -0.00011 -0.00005 -0.00016 2.05958 R7 2.66603 0.00002 0.00026 0.00003 0.00028 2.66631 R8 2.06192 -0.00004 0.00004 0.00000 0.00004 2.06195 R9 2.72941 -0.00041 0.00130 -0.00058 0.00071 2.73011 R10 2.06019 -0.00003 0.00015 0.00000 0.00017 2.06036 R11 2.53866 0.00024 -0.00168 0.00055 -0.00114 2.53751 R12 2.06052 -0.00003 0.00007 -0.00005 0.00003 2.06055 R13 4.09630 0.00007 0.00247 0.00101 0.00348 4.09979 R14 5.64674 0.00015 -0.01530 -0.00035 -0.01560 5.63114 R15 2.28412 0.00020 0.00495 0.00359 0.00855 2.29267 R16 1.40929 -0.00016 0.00012 0.00002 0.00020 1.40949 R17 1.84819 -0.00047 -0.00680 -0.00427 -0.01097 1.83722 A1 2.03580 -0.00002 0.00041 -0.00040 -0.00001 2.03579 A2 2.12291 0.00004 -0.00001 0.00058 0.00056 2.12348 A3 2.10769 0.00000 -0.00036 0.00030 -0.00003 2.10766 A4 1.40643 -0.00006 -0.00412 -0.00031 -0.00445 1.40198 A5 2.07428 0.00006 -0.00088 0.00027 -0.00061 2.07367 A6 2.04637 -0.00002 0.00090 0.00000 0.00091 2.04728 A7 2.14029 -0.00002 -0.00004 -0.00007 -0.00013 2.14016 A8 2.10287 -0.00010 0.00020 -0.00016 0.00004 2.10292 A9 2.09010 0.00007 -0.00004 0.00012 0.00007 2.09018 A10 2.09021 0.00003 -0.00016 0.00004 -0.00012 2.09009 A11 2.07643 0.00018 0.00030 0.00060 0.00089 2.07732 A12 2.14075 -0.00016 0.00004 -0.00014 -0.00009 2.14067 A13 2.04391 0.00000 -0.00071 -0.00010 -0.00081 2.04310 A14 2.03380 -0.00013 -0.00090 -0.00085 -0.00173 2.03206 A15 2.12250 0.00004 -0.00024 0.00056 0.00030 2.12280 A16 2.10980 0.00008 0.00068 -0.00005 0.00062 2.11043 A17 1.60096 -0.00005 0.00027 -0.00182 -0.00155 1.59941 A18 2.23133 0.00003 0.00060 0.00084 0.00143 2.23276 A19 2.02390 0.00021 -0.00053 0.00114 0.00061 2.02450 A20 1.75520 0.00012 0.00166 0.00178 0.00348 1.75868 A21 1.49492 0.00016 0.00119 0.00045 0.00164 1.49656 A22 2.29484 0.00015 0.00399 0.00189 0.00587 2.30071 A23 2.73668 0.00013 0.00547 0.00211 0.00747 2.74415 A24 2.54855 -0.00006 0.00694 -0.00011 0.00670 2.55524 A25 3.13536 0.00012 0.01129 0.00092 0.00028 3.13564 A26 1.84674 -0.00006 -0.00310 0.00378 0.00069 1.84743 A27 3.06949 -0.00012 -0.00036 -0.00391 -0.00429 3.06520 D1 0.13863 -0.00007 0.00432 -0.00133 0.00298 0.14161 D2 3.06122 0.00003 0.00423 -0.00041 0.00381 3.06503 D3 -2.80846 -0.00013 0.00409 -0.00411 -0.00003 -2.80849 D4 0.11413 -0.00003 0.00401 -0.00319 0.00080 0.11493 D5 -1.95477 -0.00004 -0.01118 0.00414 -0.00700 -1.96177 D6 0.27923 -0.00001 -0.01083 0.00568 -0.00512 0.27411 D7 -0.07786 0.00002 -0.00491 -0.00110 -0.00601 -0.08387 D8 3.08169 -0.00011 0.00072 -0.00428 -0.00359 3.07810 D9 2.87104 0.00009 -0.00464 0.00169 -0.00296 2.86808 D10 -0.25260 -0.00005 0.00099 -0.00149 -0.00054 -0.25313 D11 0.87879 -0.00002 -0.01648 0.00674 -0.00973 0.86906 D12 -0.07030 0.00003 -0.00305 0.00169 -0.00135 -0.07164 D13 3.06936 0.00005 -0.00353 0.00174 -0.00179 3.06757 D14 -2.98049 -0.00008 -0.00307 0.00071 -0.00236 -2.98285 D15 0.15917 -0.00006 -0.00356 0.00076 -0.00280 0.15637 D16 -0.06280 0.00003 0.00182 0.00004 0.00186 -0.06094 D17 -2.97344 -0.00007 0.00379 -0.00183 0.00195 -2.97149 D18 3.08073 0.00002 0.00231 -0.00001 0.00230 3.08303 D19 0.17009 -0.00009 0.00428 -0.00188 0.00239 0.17248 D20 0.12452 -0.00009 -0.00187 -0.00227 -0.00415 0.12038 D21 -2.82107 -0.00005 0.00067 -0.00032 0.00035 -2.82071 D22 3.04788 -0.00001 -0.00364 -0.00052 -0.00415 3.04374 D23 0.10229 0.00003 -0.00110 0.00144 0.00035 0.10265 D24 3.13948 -0.00002 -0.03294 0.00666 -0.02686 3.11263 D25 -0.20733 -0.00001 -0.03522 0.00574 -0.03004 -0.23737 D26 -0.05428 0.00007 0.00365 0.00292 0.00657 -0.04771 D27 1.49273 0.00001 -0.00413 0.00513 0.00101 1.49374 D28 2.89283 0.00002 0.00101 0.00106 0.00207 2.89490 D29 -1.84335 -0.00003 -0.00676 0.00326 -0.00349 -1.84684 D30 -0.21884 -0.00005 -0.02072 0.00226 -0.01870 -0.23755 D31 -2.31731 -0.00012 -0.03271 0.01302 -0.02003 -2.33735 D32 1.94391 0.00010 -0.03277 0.01490 -0.01824 1.92567 D33 -2.14388 -0.00004 0.00193 0.00592 3.12722 0.98334 D34 2.75264 0.00004 0.00930 0.00527 3.13397 -0.39658 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.021710 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-3.938125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 18:49:28 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908298 -0.879871 -0.732142 2 6 0 0.378546 -0.483809 0.549638 3 6 0 1.189718 0.280604 1.413464 4 6 0 2.524714 0.577074 1.066096 5 6 0 3.071996 0.022729 -0.150613 6 7 0 2.212779 -0.631388 -0.948719 7 1 0 0.781325 0.647417 2.356463 8 1 0 0.257154 -1.192152 -1.548744 9 1 0 -0.691817 -0.612585 0.709570 10 1 0 3.228506 1.027824 1.766269 11 1 0 4.147660 -0.033018 -0.320321 12 1 0 1.095809 1.629793 -2.535872 13 1 0 0.571467 2.048450 -2.861623 14 1 0 2.662302 -1.030459 -2.002568 15 1 0 3.018496 -1.347226 -2.849909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442380 0.000000 3 C 2.455508 1.410150 0.000000 4 C 2.822968 2.449131 1.410948 0.000000 5 C 2.415461 2.828711 2.460855 1.444714 0.000000 6 N 1.345481 2.373028 2.730987 2.370055 1.342794 7 H 3.447929 2.169452 1.091139 2.170116 3.452947 8 H 1.090114 2.218038 3.437057 3.887079 3.369576 9 H 2.170332 1.089881 2.198506 3.447967 3.912778 10 H 3.907009 3.447825 2.199879 1.090294 2.170057 11 H 3.373459 3.894389 3.442934 2.219981 1.090395 12 H 3.096291 3.808169 4.174492 4.015490 3.489618 13 H 3.636372 4.252793 4.667321 4.626780 4.207822 14 H 2.170989 3.468159 3.944194 3.466957 2.169514 15 H 3.025937 4.389959 4.916361 4.391109 3.027513 6 7 8 9 10 6 N 0.000000 7 H 3.822124 0.000000 8 H 2.121074 4.348496 0.000000 9 H 3.344690 2.543622 2.517226 0.000000 10 H 3.340036 2.545926 4.974589 4.379098 0.000000 11 H 2.120541 4.354352 4.241303 4.981678 2.514774 12 H 2.979869 4.999891 3.105019 4.330908 4.839337 13 H 3.678945 5.406973 3.510547 4.629299 5.433131 14 H 1.213231 5.035325 2.452925 4.333639 4.331426 15 H 2.185435 6.007482 3.056482 5.193843 5.195581 11 12 13 14 15 11 H 0.000000 12 H 4.121578 0.000000 13 H 4.855912 0.745869 0.000000 14 H 2.455836 3.132931 3.819587 0.000000 15 H 3.066100 3.557807 4.185535 0.972214 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5761168 3.9025992 2.5276722 Leave Link 202 at Sun Jun 1 18:49:30 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:49:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:49:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:49:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -250.040418380714 Leave Link 401 at Sun Jun 1 18:49:36 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -249.693429961098 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693429961098 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.08D-03 OVMax= 2.95D-03 Cycle 2 Pass 0 IDiag 1: E= -249.693451574173 Delta-E= -0.000021613075 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693451574173 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 2.70D-04 EMaxC= 1.00D-01 BMatC= 3.67D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.275D+00 0.725D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.274D+00 0.726D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.48D-03 DE=-2.16D-05 OVMax= 7.06D-03 Cycle 3 Pass 0 IDiag 1: E= -249.693429675675 Delta-E= 0.000021898498 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -249.693451574173 IErMin= 2 ErrMin= 2.70D-04 ErrMax= 6.89D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 3.67D-06 IDIUse=3 WtCom= 2.76D-01 WtEn= 7.24D-01 Coeff-Com: 0.696D-01 0.638D+00 0.292D+00 Coeff-En: 0.000D+00 0.727D+00 0.273D+00 Coeff: 0.192D-01 0.703D+00 0.278D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.07D-03 DE= 2.19D-05 OVMax= 4.81D-03 Cycle 4 Pass 0 IDiag 1: E= -249.693456662963 Delta-E= -0.000026987288 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693456662963 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 3.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 EnCoef did 2 forward-backward iterations Coeff-Com: -0.361D-01 0.465D+00 0.203D+00 0.368D+00 Coeff-En: 0.000D+00 0.249D+00 0.598D-01 0.691D+00 Coeff: -0.360D-01 0.465D+00 0.203D+00 0.369D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=6.29D-04 DE=-2.70D-05 OVMax= 8.25D-04 Cycle 5 Pass 0 IDiag 1: E= -249.693459264990 Delta-E= -0.000002602027 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693459264990 IErMin= 5 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.181D+00 0.490D-01 0.222D+00 0.568D+00 Coeff: -0.199D-01 0.181D+00 0.490D-01 0.222D+00 0.568D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=8.84D-05 DE=-2.60D-06 OVMax= 3.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -249.693448478589 Delta-E= 0.000010786402 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693448478589 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=8.84D-05 DE= 1.08D-05 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 1: E= -249.693448490216 Delta-E= -0.000000011627 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -249.693448490216 IErMin= 1 ErrMin= 1.47D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D+00 0.451D+00 Coeff: 0.549D+00 0.451D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=6.68D-05 DE=-1.16D-08 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: E= -249.693448525363 Delta-E= -0.000000035147 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.693448525363 IErMin= 3 ErrMin= 8.70D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01 0.284D+00 0.695D+00 Coeff: 0.210D-01 0.284D+00 0.695D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.46D-05 DE=-3.51D-08 OVMax= 9.94D-05 Cycle 9 Pass 1 IDiag 1: E= -249.693448530895 Delta-E= -0.000000005532 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.693448530895 IErMin= 4 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 5.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.162D+00 0.509D+00 0.355D+00 Coeff: -0.257D-01 0.162D+00 0.509D+00 0.355D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.40D-05 DE=-5.53D-09 OVMax= 5.89D-05 Cycle 10 Pass 1 IDiag 1: E= -249.693448533371 Delta-E= -0.000000002476 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.693448533371 IErMin= 5 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.123D+00 0.404D+00 0.290D+00 0.210D+00 Coeff: -0.278D-01 0.123D+00 0.404D+00 0.290D+00 0.210D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=5.60D-06 DE=-2.48D-09 OVMax= 2.08D-05 Cycle 11 Pass 1 IDiag 1: E= -249.693448534124 Delta-E= -0.000000000753 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.693448534124 IErMin= 6 ErrMin= 4.12D-07 ErrMax= 4.12D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 4.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02-0.116D-01-0.156D-02-0.462D-01-0.101D-02 0.106D+01 Coeff: -0.235D-02-0.116D-01-0.156D-02-0.462D-01-0.101D-02 0.106D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=3.41D-06 DE=-7.53D-10 OVMax= 1.48D-05 Cycle 12 Pass 1 IDiag 1: E= -249.693448534203 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.693448534203 IErMin= 6 ErrMin= 4.12D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 8.66D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.249D-01-0.633D-01-0.754D-01-0.126D+00 0.430D+00 Coeff-Com: 0.856D+00 Coeff: 0.313D-02-0.249D-01-0.633D-01-0.754D-01-0.126D+00 0.430D+00 Coeff: 0.856D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.43D-06 DE=-7.97D-11 OVMax= 9.26D-06 Cycle 13 Pass 1 IDiag 1: E= -249.693448534232 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.693448534232 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 8.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.128D-01-0.346D-01-0.403D-01-0.705D-01 0.107D+00 Coeff-Com: 0.544D+00 0.505D+00 Coeff: 0.203D-02-0.128D-01-0.346D-01-0.403D-01-0.705D-01 0.107D+00 Coeff: 0.544D+00 0.505D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=3.41D-07 DE=-2.92D-11 OVMax= 2.10D-06 Cycle 14 Pass 1 IDiag 1: E= -249.693448534231 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -249.693448534232 IErMin= 9 ErrMin= 5.29D-08 ErrMax= 5.29D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.308D-02-0.891D-02-0.112D-01-0.138D-01-0.185D-01 Coeff-Com: 0.174D+00 0.254D+00 0.626D+00 Coeff: 0.592D-03-0.308D-02-0.891D-02-0.112D-01-0.138D-01-0.185D-01 Coeff: 0.174D+00 0.254D+00 0.626D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.39D-07 DE= 1.53D-12 OVMax= 9.77D-07 Cycle 15 Pass 1 IDiag 1: E= -249.693448534234 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.693448534234 IErMin=10 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 1.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.735D-03 0.178D-02 0.119D-02 0.957D-02-0.373D-01 Coeff-Com: 0.360D-02 0.551D-01 0.361D+00 0.604D+00 Coeff: -0.657D-04 0.735D-03 0.178D-02 0.119D-02 0.957D-02-0.373D-01 Coeff: 0.360D-02 0.551D-01 0.361D+00 0.604D+00 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=7.81D-09 MaxDP=6.47D-08 DE=-2.84D-12 OVMax= 4.58D-07 SCF Done: E(RB+HF-LYP) = -249.693448534 A.U. after 15 cycles Convg = 0.7812D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481656110178D+02 PE=-1.024041220544D+03 EE= 2.938592765527D+02 Leave Link 502 at Sun Jun 1 18:49:55 2008, MaxMem= 62914560 cpu: 33.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 18:49:56 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:49:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:50:03 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24525269D+00-1.34827310D+00-1.37911593D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421610 -0.000095267 -0.000268158 2 6 0.000040337 0.000322071 0.000157609 3 6 -0.000122172 0.000033048 0.000071506 4 6 0.000189642 -0.000325405 -0.000399258 5 6 0.000144503 0.000280823 0.000412031 6 7 -0.000460613 -0.000063244 -0.000042537 7 1 0.000043601 -0.000033586 -0.000001253 8 1 -0.000025967 0.000031728 -0.000016882 9 1 -0.000000210 -0.000041215 -0.000043197 10 1 -0.000088545 0.000046005 0.000023788 11 1 -0.000015519 -0.000034890 0.000050630 12 1 -0.000445030 0.000039577 0.000081704 13 1 0.000284023 -0.000061545 -0.000042746 14 1 0.000099532 -0.000282220 -0.000186309 15 1 -0.000065194 0.000184121 0.000203071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460613 RMS 0.000195400 Leave Link 716 at Sun Jun 1 18:50:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364068 RMS 0.000091582 Search for a local minimum. Step number 41 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 Trust test= 3.60D-04 RLast= 4.43D+00 DXMaxT set to 2.11D-01 Maximum step size ( 0.211) exceeded in linear search. -- Step size scaled by 0.031 Quartic linear search produced a step of 0.04754. Iteration 1 RMS(Cart)= 0.00026616 RMS(Int)= 0.00075245 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00011018 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72570 0.00016 -0.00005 0.00000 -0.00005 2.72565 R2 2.54259 -0.00030 0.00001 0.00000 0.00004 2.54263 R3 2.06002 0.00002 0.00000 0.00000 0.00000 2.06002 R4 5.85114 -0.00017 -0.00143 0.00000 -0.00144 5.84971 R5 2.66480 -0.00010 -0.00002 0.00000 -0.00005 2.66475 R6 2.05958 0.00000 -0.00001 0.00000 -0.00001 2.05957 R7 2.66631 0.00000 0.00001 0.00000 -0.00002 2.66629 R8 2.06195 -0.00003 0.00000 0.00000 0.00000 2.06196 R9 2.73011 -0.00036 0.00003 0.00000 0.00003 2.73015 R10 2.06036 -0.00002 0.00001 0.00000 0.00001 2.06036 R11 2.53751 0.00022 -0.00005 0.00000 -0.00025 2.53727 R12 2.06055 -0.00002 0.00000 0.00000 0.00000 2.06055 R13 4.09979 0.00005 0.00017 0.00000 0.00030 4.10008 R14 5.63114 0.00016 -0.00074 0.00000 -0.00074 5.63040 R15 2.29267 0.00000 0.00041 0.00000 0.00042 2.29309 R16 1.40949 -0.00021 0.00001 0.00000 0.00001 1.40950 R17 1.83722 -0.00026 -0.00052 0.00000 -0.00052 1.83670 A1 2.03579 -0.00007 0.00000 0.00000 0.00004 2.03583 A2 2.12348 0.00001 0.00003 0.00000 0.00000 2.12348 A3 2.10766 0.00005 0.00000 0.00000 -0.00001 2.10765 A4 1.40198 -0.00007 -0.00021 0.00000 -0.00022 1.40175 A5 2.07367 0.00003 -0.00003 0.00000 -0.00004 2.07363 A6 2.04728 -0.00006 0.00004 0.00000 0.00006 2.04734 A7 2.14016 0.00003 -0.00001 0.00000 -0.00001 2.14015 A8 2.10292 -0.00007 0.00000 0.00000 -0.00003 2.10289 A9 2.09018 0.00006 0.00000 0.00000 0.00002 2.09020 A10 2.09009 0.00001 -0.00001 0.00000 0.00001 2.09010 A11 2.07732 0.00010 0.00004 0.00000 0.00004 2.07736 A12 2.14067 -0.00013 0.00000 0.00000 0.00000 2.14067 A13 2.04310 0.00003 -0.00004 0.00000 -0.00004 2.04306 A14 2.03206 -0.00004 -0.00008 0.00000 -0.00002 2.03204 A15 2.12280 0.00000 0.00001 0.00000 0.00000 2.12279 A16 2.11043 0.00003 0.00003 0.00000 -0.00001 2.11041 A17 1.59941 0.00000 -0.00007 0.00000 -0.00005 1.59937 A18 2.23276 0.00005 0.00007 0.00000 0.00001 2.23277 A19 2.02450 0.00006 0.00003 0.00000 -0.00013 2.02437 A20 1.75868 0.00010 0.00017 0.00000 0.00019 1.75886 A21 1.49656 0.00007 0.00008 0.00000 0.00007 1.49663 A22 2.30071 0.00015 0.00028 0.00000 0.00027 2.30097 A23 2.74415 0.00010 0.00036 0.00000 0.00035 2.74449 A24 2.55524 -0.00006 0.00032 0.00000 -0.00056 2.55469 A25 3.13564 -0.00005 0.00001 0.00000 -0.00018 3.13547 A26 1.84743 -0.00013 0.00003 0.00000 0.00005 1.84748 A27 3.06520 -0.00004 -0.00020 0.00000 -0.00021 3.06499 D1 0.14161 -0.00006 0.00014 0.00000 0.00014 0.14174 D2 3.06503 -0.00001 0.00018 0.00000 0.00018 3.06521 D3 -2.80849 -0.00005 0.00000 0.00000 -0.00001 -2.80851 D4 0.11493 0.00000 0.00004 0.00000 0.00003 0.11496 D5 -1.96177 -0.00002 -0.00033 0.00000 -0.00032 -1.96209 D6 0.27411 0.00003 -0.00024 0.00000 -0.00022 0.27389 D7 -0.08387 0.00006 -0.00029 0.00000 -0.00028 -0.08414 D8 3.07810 -0.00001 -0.00017 0.00000 -0.00021 3.07790 D9 2.86808 0.00004 -0.00014 0.00000 -0.00013 2.86795 D10 -0.25313 -0.00003 -0.00003 0.00000 -0.00006 -0.25319 D11 0.86906 -0.00004 -0.00046 0.00000 -0.00044 0.86862 D12 -0.07164 0.00002 -0.00006 0.00000 -0.00006 -0.07170 D13 3.06757 0.00003 -0.00009 0.00000 -0.00008 3.06749 D14 -2.98285 -0.00002 -0.00011 0.00000 -0.00011 -2.98296 D15 0.15637 -0.00001 -0.00013 0.00000 -0.00013 0.15623 D16 -0.06094 0.00002 0.00009 0.00000 0.00009 -0.06085 D17 -2.97149 -0.00003 0.00009 0.00000 0.00009 -2.97141 D18 3.08303 0.00000 0.00011 0.00000 0.00011 3.08314 D19 0.17248 -0.00005 0.00011 0.00000 0.00011 0.17259 D20 0.12038 -0.00003 -0.00020 0.00000 -0.00019 0.12019 D21 -2.82071 -0.00002 0.00002 0.00000 -0.00001 -2.82072 D22 3.04374 0.00000 -0.00020 0.00000 -0.00018 3.04355 D23 0.10265 0.00001 0.00002 0.00000 0.00000 0.10264 D24 3.11263 -0.00001 -0.00128 0.00000 -0.00127 3.11135 D25 -0.23737 0.00000 -0.00143 0.00000 -0.00143 -0.23880 D26 -0.04771 -0.00001 0.00031 0.00000 0.00030 -0.04741 D27 1.49374 -0.00004 0.00005 0.00000 0.00004 1.49378 D28 2.89490 -0.00002 0.00010 0.00000 0.00013 2.89503 D29 -1.84684 -0.00005 -0.00017 0.00000 -0.00014 -1.84698 D30 -0.23755 -0.00002 -0.00089 0.00000 -0.00100 -0.23854 D31 -2.33735 -0.00007 -0.00095 0.00000 -0.00085 -2.33820 D32 1.92567 0.00004 -0.00087 0.00000 -0.00099 1.92468 D33 0.98334 -0.00004 0.14868 0.00000 0.14869 1.13203 D34 -0.39658 0.00004 0.14900 0.00000 0.14899 -0.24759 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-4.182712D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4424 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3455 -DE/DX = -0.0003 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,12) 3.0963 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.4101 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4109 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4447 -DE/DX = -0.0004 ! ! R10 R(4,10) 1.0903 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3428 -DE/DX = 0.0002 ! ! R12 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(5,14) 2.1695 -DE/DX = 0.0 ! ! R14 R(6,12) 2.9799 -DE/DX = 0.0002 ! ! R15 R(6,14) 1.2132 -DE/DX = 0.0 ! ! R16 R(12,13) 0.7459 -DE/DX = -0.0002 ! ! R17 R(14,15) 0.9722 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 116.6422 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 121.6663 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.7598 -DE/DX = 0.0001 ! ! A4 A(8,1,12) 80.3274 -DE/DX = -0.0001 ! ! A5 A(1,2,3) 118.8127 -DE/DX = 0.0 ! ! A6 A(1,2,9) 117.3006 -DE/DX = -0.0001 ! ! A7 A(3,2,9) 122.6221 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.4883 -DE/DX = -0.0001 ! ! A9 A(2,3,7) 119.7583 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 119.7533 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.0217 -DE/DX = 0.0001 ! ! A12 A(3,4,10) 122.6513 -DE/DX = -0.0001 ! ! A13 A(5,4,10) 117.0611 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.4285 -DE/DX = 0.0 ! ! A15 A(4,5,11) 121.6274 -DE/DX = 0.0 ! ! A16 A(6,5,11) 120.9185 -DE/DX = 0.0 ! ! A17 A(11,5,14) 91.6397 -DE/DX = 0.0 ! ! A18 A(1,6,5) 127.9276 -DE/DX = 0.0001 ! ! A19 A(1,6,14) 115.9955 -DE/DX = 0.0001 ! ! A20 A(5,6,12) 100.7647 -DE/DX = 0.0001 ! ! A21 A(12,6,14) 85.7464 -DE/DX = 0.0001 ! ! A22 A(1,12,13) 131.8208 -DE/DX = 0.0001 ! ! A23 A(6,12,13) 157.2281 -DE/DX = 0.0001 ! ! A24 A(5,14,15) 146.4047 -DE/DX = -0.0001 ! ! A25 A(6,14,15) 179.659 -DE/DX = 0.0 ! ! A26 L(2,1,12,8,-2) 105.8501 -DE/DX = -0.0001 ! ! A27 L(4,5,14,11,-2) 175.6228 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 8.1135 -DE/DX = -0.0001 ! ! D2 D(6,1,2,9) 175.6133 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9148 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 6.585 -DE/DX = 0.0 ! ! D5 D(3,2,12,13) -112.4011 -DE/DX = 0.0 ! ! D6 D(9,2,12,13) 15.7054 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -4.8052 -DE/DX = 0.0001 ! ! D8 D(2,1,6,14) 176.3623 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 164.3291 -DE/DX = 0.0 ! ! D10 D(8,1,6,14) -14.5034 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 49.7934 -DE/DX = 0.0 ! ! D12 D(1,2,3,4) -4.105 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) 175.7588 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -170.9045 -DE/DX = 0.0 ! ! D15 D(9,2,3,7) 8.9593 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -3.4918 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) -170.254 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 176.6444 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) 9.8822 -DE/DX = -0.0001 ! ! D20 D(3,4,5,6) 6.8972 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) -161.6149 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 174.3932 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 5.8811 -DE/DX = 0.0 ! ! D24 D(3,4,14,15) 178.3403 -DE/DX = 0.0 ! ! D25 D(10,4,14,15) -13.6004 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) -2.7336 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 85.5849 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) 165.8656 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -105.8159 -DE/DX = -0.0001 ! ! D30 D(11,5,14,15) -13.6105 -DE/DX = 0.0 ! ! D31 D(5,6,12,13) -133.9202 -DE/DX = -0.0001 ! ! D32 D(14,6,12,13) 110.3329 -DE/DX = 0.0 ! ! D33 D(1,6,14,15) 56.3415 -DE/DX = 0.0 ! ! D34 D(12,6,14,15) -22.7223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 13 1.864 Angstoms. Leave Link 103 at Sun Jun 1 18:50:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908298 -0.879871 -0.732142 2 6 0 0.378546 -0.483809 0.549638 3 6 0 1.189718 0.280604 1.413464 4 6 0 2.524714 0.577074 1.066096 5 6 0 3.071996 0.022729 -0.150613 6 7 0 2.212779 -0.631388 -0.948719 7 1 0 0.781325 0.647417 2.356463 8 1 0 0.257154 -1.192152 -1.548744 9 1 0 -0.691817 -0.612585 0.709570 10 1 0 3.228506 1.027824 1.766269 11 1 0 4.147660 -0.033018 -0.320321 12 1 0 1.095809 1.629793 -2.535872 13 1 0 0.571467 2.048450 -2.861623 14 1 0 2.662302 -1.030459 -2.002568 15 1 0 3.018496 -1.347226 -2.849909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442380 0.000000 3 C 2.455508 1.410150 0.000000 4 C 2.822968 2.449131 1.410948 0.000000 5 C 2.415461 2.828711 2.460855 1.444714 0.000000 6 N 1.345481 2.373028 2.730987 2.370055 1.342794 7 H 3.447929 2.169452 1.091139 2.170116 3.452947 8 H 1.090114 2.218038 3.437057 3.887079 3.369576 9 H 2.170332 1.089881 2.198506 3.447967 3.912778 10 H 3.907009 3.447825 2.199879 1.090294 2.170057 11 H 3.373459 3.894389 3.442934 2.219981 1.090395 12 H 3.096291 3.808169 4.174492 4.015490 3.489618 13 H 3.636372 4.252793 4.667321 4.626780 4.207822 14 H 2.170989 3.468159 3.944194 3.466957 2.169514 15 H 3.025937 4.389959 4.916361 4.391109 3.027513 6 7 8 9 10 6 N 0.000000 7 H 3.822124 0.000000 8 H 2.121074 4.348496 0.000000 9 H 3.344690 2.543622 2.517226 0.000000 10 H 3.340036 2.545926 4.974589 4.379098 0.000000 11 H 2.120541 4.354352 4.241303 4.981678 2.514774 12 H 2.979869 4.999891 3.105019 4.330908 4.839337 13 H 3.678945 5.406973 3.510547 4.629299 5.433131 14 H 1.213231 5.035325 2.452925 4.333639 4.331426 15 H 2.185435 6.007482 3.056482 5.193843 5.195581 11 12 13 14 15 11 H 0.000000 12 H 4.121578 0.000000 13 H 4.855912 0.745869 0.000000 14 H 2.455836 3.132931 3.819587 0.000000 15 H 3.066100 3.557807 4.185535 0.972214 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5761168 3.9025992 2.5276722 Leave Link 202 at Sun Jun 1 18:50:08 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88361 -10.70630 -10.70620 -10.65037 -10.64874 Alpha occ. eigenvalues -- -10.63131 -1.44906 -1.24027 -1.22473 -1.08622 Alpha occ. eigenvalues -- -1.07052 -1.00832 -0.93089 -0.90991 -0.88313 Alpha occ. eigenvalues -- -0.88015 -0.85030 -0.79645 -0.78691 -0.71939 Alpha occ. eigenvalues -- -0.69655 -0.68987 Alpha virt. eigenvalues -- -0.63445 -0.47084 -0.45082 -0.30556 -0.25235 Alpha virt. eigenvalues -- -0.23191 -0.22733 -0.18827 -0.18598 -0.17699 Alpha virt. eigenvalues -- -0.16883 -0.14362 -0.13968 -0.11402 -0.07767 Alpha virt. eigenvalues -- -0.07508 -0.06905 -0.03251 -0.02367 -0.00946 Alpha virt. eigenvalues -- -0.00393 0.01843 0.03401 0.04169 0.04740 Alpha virt. eigenvalues -- 0.08211 0.08733 0.14789 0.16611 0.19899 Alpha virt. eigenvalues -- 0.21595 0.22881 0.24646 0.26266 0.41667 Alpha virt. eigenvalues -- 0.42091 0.46543 0.57755 0.64507 0.67778 Alpha virt. eigenvalues -- 0.70492 0.71933 0.74106 0.79445 0.80685 Alpha virt. eigenvalues -- 0.85545 0.96467 0.97907 1.04603 1.24725 Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.79645 -0.78691 -0.71939 -0.69655 -0.68987 1 1 C 1S -0.01909 -0.02264 -0.00174 -0.00282 0.00195 2 2S 0.04231 0.05193 0.00072 0.01308 -0.01172 3 3S 0.09547 0.07727 0.04160 0.00731 0.01188 4 4PX -0.12208 -0.04942 -0.00997 0.03198 0.02237 5 4PY -0.05161 0.03584 0.01793 -0.30464 -0.18013 6 4PZ -0.04960 0.24533 -0.00536 0.11429 0.08112 7 5PX 0.03088 -0.01853 0.01099 0.02994 0.02881 8 5PY 0.00414 -0.00277 0.01720 -0.09552 -0.02834 9 5PZ -0.00463 0.03743 -0.01222 0.07787 0.00468 10 2 C 1S 0.00374 0.02824 0.00670 -0.00937 -0.00505 11 2S -0.00831 -0.06220 -0.01816 0.02643 0.00981 12 3S -0.02720 -0.11059 0.00940 0.01764 0.01513 13 4PX 0.36510 0.08018 -0.05528 0.09646 0.05055 14 4PY 0.11936 -0.11444 0.31652 -0.22330 -0.11947 15 4PZ 0.10834 -0.20240 -0.13790 0.07563 0.03826 16 5PX 0.03012 0.00286 -0.05999 0.02806 0.02669 17 5PY 0.00593 0.00032 0.08356 -0.05473 -0.05060 18 5PZ 0.01673 0.01655 -0.02622 0.01941 -0.01595 19 3 C 1S -0.00019 -0.01941 0.00015 -0.00362 -0.00156 20 2S 0.00041 0.04441 -0.00025 0.01257 0.00183 21 3S -0.00075 0.07394 -0.00020 0.01584 0.03087 22 4PX -0.28325 -0.16388 -0.16819 0.00513 -0.00401 23 4PY -0.19252 0.14526 0.35970 -0.01210 0.00830 24 4PZ -0.05334 0.36906 -0.21540 -0.00639 -0.00530 25 5PX -0.00074 -0.01254 -0.01182 -0.00067 -0.02417 26 5PY -0.01010 0.01260 0.10422 0.00683 0.00735 27 5PZ 0.00249 0.03020 -0.04439 0.02576 0.01074 28 4 C 1S -0.00354 0.02796 -0.00749 -0.00919 -0.00549 29 2S 0.00769 -0.06155 0.02049 0.02566 0.01176 30 3S 0.02712 -0.11009 -0.00854 0.01751 0.02041 31 4PX 0.36069 0.10719 -0.05045 -0.05745 -0.03038 32 4PY 0.11545 -0.03908 0.31168 0.18885 0.11190 33 4PZ 0.11836 -0.21858 -0.14624 -0.14765 -0.08670 34 5PX 0.03341 -0.01311 -0.03948 -0.01593 0.00101 35 5PY 0.00091 0.00950 0.06500 0.04511 0.02902 36 5PZ 0.00817 0.00461 -0.07491 -0.05360 -0.02695 37 5 C 1S 0.01939 -0.02217 0.00267 -0.00224 0.00009 38 2S -0.04311 0.05098 -0.00246 0.01092 -0.00422 39 3S -0.09624 0.07613 -0.04320 0.00876 0.01130 40 4PX -0.12873 -0.13480 -0.00340 -0.03460 -0.01574 41 4PY -0.05102 0.12254 0.01153 0.31057 0.14908 42 4PZ -0.02448 0.17489 -0.01181 -0.14852 -0.06263 43 5PX 0.02193 -0.00775 0.00308 -0.03092 -0.04868 44 5PY 0.01252 0.02721 0.02238 0.09246 0.04945 45 5PZ 0.02000 0.02910 0.00465 -0.03958 -0.02759 46 6 N 1S -0.00009 0.02289 -0.00169 -0.02288 -0.01113 47 2S 0.00016 -0.05271 0.00427 0.04725 0.02116 48 3S 0.00032 -0.08269 0.00685 0.14676 0.05742 49 4PX 0.16881 0.00102 0.09105 0.06484 0.05854 50 4PY 0.04208 -0.00066 -0.27634 -0.03888 -0.08151 51 4PZ 0.05616 0.00556 0.13942 -0.17942 -0.07691 52 5PX 0.05972 -0.01748 0.06195 0.05561 0.05196 53 5PY 0.01283 0.01500 -0.13087 -0.04562 -0.05295 54 5PZ 0.02055 0.04213 0.07065 -0.15015 -0.08599 55 7 H 1S -0.00210 0.23494 -0.00154 -0.00032 0.00165 56 2S -0.00084 0.14198 -0.00210 -0.01772 -0.01080 57 8 H 1S 0.09683 -0.05734 0.00705 -0.01551 -0.01802 58 2S 0.07660 -0.04414 -0.00320 0.00880 -0.01103 59 9 H 1S -0.18003 -0.08427 -0.01348 -0.02115 -0.01275 60 2S -0.11008 -0.05252 -0.04490 -0.01131 0.00247 61 10 H 1S 0.18007 -0.08034 0.01421 -0.01929 -0.01132 62 2S 0.11059 -0.04895 0.04664 -0.00545 -0.00641 63 11 H 1S -0.09503 -0.05908 -0.00727 -0.01937 -0.01535 64 2S -0.07627 -0.04756 0.00313 -0.00652 0.00969 65 12 H 1S -0.00015 -0.00141 -0.01475 -0.15532 0.28563 66 2S 0.00075 0.00208 -0.02035 -0.15620 0.28456 67 13 H 1S 0.00007 -0.00092 -0.01294 -0.14967 0.27659 68 2S 0.00000 -0.00220 -0.00533 -0.10226 0.19506 69 14 H 1S -0.00076 0.10394 -0.00185 -0.04953 -0.03358 70 2S -0.00069 0.16570 -0.00648 -0.18610 -0.12358 71 15 H 1S -0.00080 0.12391 -0.00500 -0.15506 -0.09818 72 2S -0.00066 0.08977 -0.00454 -0.14900 -0.09008 23 24 25 26 27 V V V V V EIGENVALUES -- -0.63445 -0.47084 -0.45082 -0.30556 -0.25235 1 1 C 1S -0.01252 0.00307 -0.01243 -0.01328 -0.08633 2 2S 0.03245 -0.00656 0.03426 0.03228 0.20896 3 3S 0.01304 0.00469 0.06507 0.13841 1.38961 4 4PX 0.13334 -0.06393 0.08906 0.01787 0.09528 5 4PY -0.19701 0.38997 -0.36350 -0.30307 -0.00341 6 4PZ -0.03711 -0.11833 0.12291 0.10618 -0.23393 7 5PX 0.02602 -0.05515 0.06639 -0.04044 0.36796 8 5PY -0.08324 0.24989 -0.27193 -0.36686 0.16783 9 5PZ -0.03131 -0.07381 0.10863 0.12336 -0.02985 10 2 C 1S 0.00633 0.00193 0.01202 0.01303 -0.02856 11 2S -0.01602 -0.00481 -0.02781 -0.02885 0.07211 12 3S -0.00071 -0.01798 -0.06428 -0.08486 0.27183 13 4PX -0.01645 -0.02824 -0.11726 -0.10898 -0.07191 14 4PY -0.11310 0.08769 0.40259 0.38266 0.02098 15 4PZ 0.20153 -0.04109 -0.19249 -0.17978 0.06778 16 5PX -0.01276 -0.01645 -0.11353 -0.13586 -0.07133 17 5PY -0.04398 0.06831 0.29445 0.50507 0.11906 18 5PZ 0.04807 -0.02182 -0.13030 -0.15062 0.33082 19 3 C 1S 0.00200 0.00018 -0.01029 -0.00063 0.02752 20 2S -0.00635 -0.00098 0.03038 0.00229 -0.03083 21 3S 0.00681 0.00323 0.03092 0.00317 -0.57299 22 4PX 0.01772 0.16191 0.00945 0.09771 -0.03170 23 4PY -0.01443 -0.36812 -0.01115 -0.44028 0.02789 24 4PZ -0.05182 0.21363 -0.02203 0.21317 0.07493 25 5PX 0.00582 0.10622 0.01931 0.23005 -0.06979 26 5PY -0.00398 -0.24273 -0.01507 -0.48937 0.06304 27 5PZ -0.01468 0.14218 -0.03706 0.28904 0.15707 28 4 C 1S 0.00631 -0.00184 0.01183 -0.01356 -0.02958 29 2S -0.01576 0.00431 -0.02740 0.03178 0.07418 30 3S -0.00146 0.02069 -0.06094 0.08444 0.28570 31 4PX -0.08928 -0.02734 0.10681 -0.09824 0.00633 32 4PY 0.21683 0.09348 -0.39647 0.37521 0.04023 33 4PZ 0.04494 -0.04974 0.20912 -0.19685 0.09320 34 5PX -0.01246 -0.00604 0.09806 -0.06993 -0.19142 35 5PY 0.06808 0.06790 -0.27604 0.44685 0.10958 36 5PZ 0.00462 -0.04433 0.17213 -0.29719 0.27800 37 5 C 1S -0.01276 -0.00296 -0.01338 0.01261 -0.08565 38 2S 0.03353 0.00694 0.03730 -0.02872 0.20764 39 3S 0.01315 -0.00821 0.07376 -0.13258 1.38169 40 4PX -0.02600 -0.02759 -0.06012 0.00931 0.09186 41 4PY 0.09405 0.35219 0.33584 -0.29126 -0.15994 42 4PZ -0.21709 -0.20044 -0.21196 0.13413 -0.17685 43 5PX 0.02367 -0.02969 -0.05716 -0.02988 -0.27706 44 5PY 0.03942 0.21453 0.25585 -0.36269 -0.23745 45 5PZ -0.08092 -0.14328 -0.15737 0.12859 -0.15617 46 6 N 1S 0.05167 -0.00072 0.00696 -0.00037 0.06906 47 2S -0.10792 0.00248 -0.01617 0.00122 -0.12010 48 3S -0.31938 0.00068 -0.04167 0.00557 -1.01228 49 4PX -0.14919 0.09199 -0.00841 -0.05632 0.07013 50 4PY 0.13105 -0.38561 0.00105 0.22422 -0.06399 51 4PZ 0.35831 0.18932 0.02163 -0.10902 -0.14983 52 5PX -0.11833 0.09932 -0.00197 -0.08793 0.33858 53 5PY 0.10328 -0.31180 -0.00819 0.21160 -0.29965 54 5PZ 0.27911 0.16485 -0.00445 -0.12180 -0.78110 55 7 H 1S -0.04405 -0.00022 -0.00564 -0.00196 -0.02636 56 2S -0.03813 -0.00130 0.01003 -0.00581 -0.17591 57 8 H 1S 0.04752 0.01822 -0.02364 -0.03883 -0.12888 58 2S 0.04129 0.01577 -0.02390 -0.14862 -0.67422 59 9 H 1S 0.03553 0.01410 0.01261 0.01409 -0.03111 60 2S 0.02505 0.02219 -0.00853 0.00672 -0.29556 61 10 H 1S 0.03710 -0.01425 0.01347 -0.01710 -0.03318 62 2S 0.02828 -0.02203 -0.00808 -0.01629 -0.30378 63 11 H 1S 0.04678 -0.01673 -0.02346 0.03680 -0.12946 64 2S 0.03854 -0.01330 -0.02543 0.13837 -0.68505 65 12 H 1S 0.00763 -0.00322 0.00494 0.00228 0.00789 66 2S 0.01295 -0.02743 0.00815 -0.00019 0.05842 67 13 H 1S 0.00854 -0.00509 0.00845 0.01313 -0.02112 68 2S 0.00487 0.00746 0.00990 0.02137 -0.07919 69 14 H 1S 0.04256 0.00009 -0.01350 -0.00025 -0.09468 70 2S 0.27002 0.00041 -0.03730 -0.00496 -1.06664 71 15 H 1S 0.29454 0.00103 0.01693 0.00067 0.04773 72 2S 0.33030 0.00136 0.04443 0.00285 0.47517 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07830 2 2S -0.16054 0.41774 3 3S 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5PZ 0.07025 -0.02426 -0.03236 -0.01975 -0.00807 46 6 N 1S 0.00304 -0.02516 -0.01861 0.02059 0.00316 47 2S -0.00507 0.05924 0.05207 -0.03376 -0.00461 48 3S 0.00206 0.12121 0.03985 -0.02642 0.01013 49 4PX -0.00189 0.08780 0.01490 0.04066 0.03772 50 4PY 0.03202 -0.08779 0.08273 0.01614 -0.02679 51 4PZ 0.03923 -0.05172 0.04569 0.00334 0.00310 52 5PX 0.05314 0.09041 -0.01869 -0.00886 0.01275 53 5PY 0.04065 -0.06772 0.02813 0.00158 -0.02196 54 5PZ 0.03002 -0.07174 -0.00234 -0.00071 -0.01024 55 7 H 1S 0.02517 0.01061 -0.02315 0.00143 0.00330 56 2S 0.05305 -0.01041 -0.04146 -0.00259 0.00206 57 8 H 1S 0.00536 -0.02125 0.00084 0.00374 0.00074 58 2S 0.01976 -0.00651 0.00259 0.00026 -0.00013 59 9 H 1S -0.03548 -0.02587 0.00725 -0.00783 -0.00346 60 2S -0.06578 -0.04997 0.02778 0.00115 -0.00359 61 10 H 1S 0.20491 0.12801 0.20063 0.04004 0.01294 62 2S 0.11483 0.09874 0.07796 0.00753 0.00507 63 11 H 1S -0.03206 -0.01887 0.02665 -0.01141 -0.00801 64 2S -0.06297 0.01012 0.04162 0.00120 -0.00267 65 12 H 1S 0.00041 -0.00141 -0.00048 0.00628 0.00077 66 2S 0.00632 -0.00390 0.00252 0.00606 -0.00004 67 13 H 1S 0.00115 -0.00095 -0.00040 0.00606 0.00095 68 2S -0.00212 0.00184 -0.00256 0.00436 0.00141 69 14 H 1S 0.01890 -0.04093 -0.03274 -0.00269 -0.00976 70 2S 0.03506 -0.14319 -0.03559 0.00237 -0.02614 71 15 H 1S 0.04137 -0.10446 -0.00904 0.00237 -0.02028 72 2S 0.04166 -0.09066 0.01175 0.00253 -0.01819 36 37 38 39 40 36 5PZ 0.04016 37 5 C 1S -0.02639 2.07826 38 2S 0.03261 -0.16033 0.41684 39 3S 0.03837 -0.17070 0.31258 0.28016 40 4PX -0.03019 -0.02402 0.05472 0.04569 0.64531 41 4PY -0.05472 -0.00685 0.01841 -0.00363 -0.02078 42 4PZ 0.05457 -0.01592 0.03196 0.03188 -0.08522 43 5PX 0.00162 -0.03063 0.06750 0.03853 0.07358 44 5PY -0.01724 -0.00817 0.01212 -0.00166 -0.02501 45 5PZ 0.00750 -0.00915 0.00683 -0.00571 -0.02561 46 6 N 1S 0.00553 0.01615 -0.03024 0.00702 0.05726 47 2S -0.01040 -0.03003 0.05572 -0.01333 -0.12753 48 3S -0.01935 -0.01695 0.02450 -0.02880 -0.10958 49 4PX 0.00800 -0.05423 0.11623 0.11854 -0.15866 50 4PY 0.03182 -0.04495 0.09616 0.05941 -0.17254 51 4PZ 0.04270 -0.04988 0.10395 0.09125 -0.17844 52 5PX -0.01820 0.00431 -0.00999 -0.02679 0.02358 53 5PY 0.01215 -0.00817 0.01557 -0.00160 0.00048 54 5PZ 0.01746 -0.01100 0.01783 0.01380 0.00091 55 7 H 1S -0.00230 -0.00910 0.02334 0.03974 -0.01982 56 2S 0.00811 -0.01202 0.02638 0.03530 -0.02642 57 8 H 1S 0.01027 -0.00737 0.01929 0.03243 -0.03085 58 2S 0.00591 0.00259 0.00676 0.01138 -0.05244 59 9 H 1S 0.00825 -0.00052 0.00215 0.01908 -0.00132 60 2S 0.01864 -0.00170 0.00191 0.02423 -0.01787 61 10 H 1S 0.02526 0.01494 -0.03713 -0.07428 0.00318 62 2S -0.00818 0.01496 -0.03038 -0.05758 0.01768 63 11 H 1S -0.00491 -0.07206 0.15948 0.12247 0.30839 64 2S -0.01054 0.00137 0.00676 0.00646 0.14961 65 12 H 1S 0.00231 0.00043 -0.00542 0.00399 0.00269 66 2S 0.00401 0.00029 -0.00425 0.00545 -0.00159 67 13 H 1S 0.00244 0.00060 -0.00539 0.00411 0.00201 68 2S 0.00058 0.00056 -0.00422 0.00240 0.00317 69 14 H 1S -0.00218 0.01054 -0.02605 -0.03193 0.00163 70 2S 0.01858 0.00753 -0.02085 -0.01849 -0.00114 71 15 H 1S 0.01821 0.00496 -0.01272 -0.01248 -0.00880 72 2S 0.02074 0.00032 -0.00232 -0.00208 -0.01317 41 42 43 44 45 41 4PY 0.50406 42 4PZ 0.03915 0.47416 43 5PX -0.02613 0.01317 0.03235 44 5PY 0.11436 -0.00421 -0.00458 0.03754 45 5PZ -0.00350 0.07520 0.01139 0.00751 0.03230 46 6 N 1S 0.02950 0.07040 -0.01229 -0.01818 -0.01676 47 2S -0.07059 -0.15833 0.00968 0.03433 0.03313 48 3S 0.01483 -0.17616 -0.00543 0.05126 0.01609 49 4PX -0.15693 -0.20970 -0.00847 -0.03156 -0.07747 50 4PY 0.09166 -0.21071 0.00307 -0.00635 -0.02050 51 4PZ -0.34915 0.05187 0.00085 -0.05683 0.02094 52 5PX 0.05050 -0.00821 0.00224 0.02541 0.00675 53 5PY 0.06215 -0.01303 0.01332 -0.00146 0.00787 54 5PZ -0.13928 0.12150 0.01843 -0.03708 0.02109 55 7 H 1S 0.02547 0.02244 -0.00394 0.00948 0.01098 56 2S 0.01520 0.04919 0.00129 0.00347 0.01110 57 8 H 1S -0.04214 -0.00670 0.00700 -0.01501 -0.00949 58 2S -0.03235 -0.02049 0.00096 -0.00480 -0.00332 59 9 H 1S -0.01505 0.01887 -0.00600 -0.01018 -0.00035 60 2S -0.03732 -0.00430 -0.01322 -0.01244 -0.00608 61 10 H 1S -0.02895 -0.02033 0.00274 -0.00201 0.00315 62 2S -0.00590 -0.03715 0.01034 0.00850 0.00978 63 11 H 1S -0.01795 -0.05111 0.05360 -0.01140 -0.01209 64 2S 0.00443 -0.03707 0.00914 -0.00442 -0.00890 65 12 H 1S -0.00494 0.00697 -0.01797 -0.00035 -0.00405 66 2S -0.00929 0.00549 -0.01777 -0.00023 -0.00266 67 13 H 1S -0.00701 0.00759 -0.01758 -0.00038 -0.00370 68 2S -0.00242 0.00544 -0.01261 -0.00001 -0.00355 69 14 H 1S 0.00835 0.06398 0.01471 -0.00388 0.01197 70 2S -0.07525 0.16758 0.02747 -0.03945 0.02489 71 15 H 1S -0.07244 0.12362 0.02099 -0.03158 0.02253 72 2S -0.08696 0.09856 0.01746 -0.03118 0.02161 46 47 48 49 50 46 6 N 1S 2.09490 47 2S -0.19954 0.48849 48 3S -0.21563 0.41860 0.39654 49 4PX 0.00166 -0.00504 0.02322 0.70871 50 4PY -0.00119 0.00363 -0.02310 -0.02599 0.78705 51 4PZ -0.00519 0.01420 -0.04854 0.05284 -0.07668 52 5PX -0.01136 0.02740 0.04364 0.00582 -0.09135 53 5PY 0.01163 -0.02766 -0.04260 -0.11117 0.27670 54 5PZ 0.02862 -0.06759 -0.10425 -0.02504 -0.08280 55 7 H 1S 0.00285 -0.00417 -0.02245 -0.01283 0.01138 56 2S 0.00763 -0.01850 -0.02996 -0.01297 0.01126 57 8 H 1S 0.00999 -0.02683 -0.03524 0.05784 0.00986 58 2S 0.00884 -0.01288 -0.00977 0.07771 0.01961 59 9 H 1S -0.00883 0.02282 0.04000 -0.03372 -0.00769 60 2S -0.01376 0.02941 0.03315 0.00138 0.00114 61 10 H 1S -0.00894 0.02314 0.04073 0.03040 0.01126 62 2S -0.01489 0.03147 0.03584 -0.00737 0.00405 63 11 H 1S 0.00997 -0.02691 -0.03530 -0.04853 -0.01784 64 2S 0.01172 -0.01803 -0.01572 -0.07649 -0.01895 65 12 H 1S 0.00135 -0.00371 -0.01402 0.00692 -0.01417 66 2S -0.00328 0.00471 -0.00698 0.00892 -0.01191 67 13 H 1S 0.00082 -0.00272 -0.01256 0.00841 -0.01886 68 2S 0.00278 -0.00598 -0.01163 0.00706 -0.01669 69 14 H 1S -0.03275 0.07080 0.04747 0.08806 -0.07812 70 2S 0.01899 -0.03898 -0.09036 0.04566 -0.04015 71 15 H 1S 0.00693 -0.01614 -0.05922 0.02088 -0.01688 72 2S 0.00809 -0.01983 -0.06034 -0.01169 0.01233 51 52 53 54 55 51 4PZ 0.65212 52 5PX -0.03166 0.03961 53 5PY -0.09177 -0.03205 0.12773 54 5PZ 0.17879 -0.01743 -0.02074 0.10734 55 7 H 1S 0.03035 -0.00469 0.00383 0.01028 0.19712 56 2S 0.03235 -0.00858 0.00708 0.01954 0.07853 57 8 H 1S 0.00530 -0.00680 -0.00583 0.01058 -0.00528 58 2S 0.02137 0.00181 -0.00626 -0.00067 -0.00829 59 9 H 1S -0.00681 -0.02129 -0.01277 -0.02037 -0.02190 60 2S 0.01055 -0.01986 -0.01185 -0.01506 -0.01500 61 10 H 1S 0.01196 0.03175 0.00374 -0.00537 -0.02170 62 2S 0.00460 0.02745 0.00465 -0.00265 -0.01460 63 11 H 1S -0.02869 -0.00041 0.01299 0.00672 -0.00526 64 2S -0.02926 0.00038 0.00569 -0.00490 -0.00918 65 12 H 1S -0.00029 0.01002 -0.00694 -0.00686 0.00038 66 2S 0.00227 0.00968 -0.00679 -0.00774 0.00212 67 13 H 1S 0.00320 0.01022 -0.00911 -0.00587 0.00063 68 2S 0.00158 0.00783 -0.00779 -0.00399 -0.00033 69 14 H 1S -0.20758 0.00313 -0.00262 -0.00931 0.00904 70 2S -0.10979 -0.03156 0.02839 0.07082 0.02314 71 15 H 1S -0.05464 -0.02595 0.02406 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2S 0.12000 0.09477 0.09722 69 14 H 1S -0.00001 0.00000 0.00000 0.20754 70 2S -0.00051 -0.00001 -0.00010 0.13960 0.28718 71 15 H 1S -0.00001 0.00000 0.00000 0.03770 0.08696 72 2S -0.00007 0.00000 -0.00002 0.03197 0.10372 71 72 71 15 H 1S 0.15119 72 2S 0.07316 0.08532 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.78881 3 3S 0.49640 4 4PX 0.81676 5 4PY 0.70188 6 4PZ 0.99390 7 5PX 0.01772 8 5PY 0.11358 9 5PZ 0.10715 10 2 C 1S 1.99821 11 2S 0.78093 12 3S 0.55778 13 4PX 1.01883 14 4PY 0.74629 15 4PZ 0.77457 16 5PX 0.13470 17 5PY 0.10318 18 5PZ -0.07495 19 3 C 1S 1.99817 20 2S 0.77412 21 3S 0.52218 22 4PX 0.89742 23 4PY 0.73907 24 4PZ 0.93608 25 5PX -0.05924 26 5PY 0.13138 27 5PZ 0.11788 28 4 C 1S 1.99821 29 2S 0.78177 30 3S 0.56000 31 4PX 0.94737 32 4PY 0.68717 33 4PZ 0.90117 34 5PX -0.01277 35 5PY 0.10981 36 5PZ 0.06171 37 5 C 1S 1.99811 38 2S 0.78802 39 3S 0.49906 40 4PX 0.99780 41 4PY 0.74992 42 4PZ 0.76728 43 5PX 0.08916 44 5PY 0.11293 45 5PZ 0.02864 46 6 N 1S 1.99869 47 2S 0.86003 48 3S 0.67909 49 4PX 1.03360 50 4PY 1.06893 51 4PZ 0.92830 52 5PX 0.00975 53 5PY 0.31752 54 5PZ 0.17616 55 7 H 1S 0.49074 56 2S 0.14830 57 8 H 1S 0.48753 58 2S 0.13915 59 9 H 1S 0.49052 60 2S 0.16262 61 10 H 1S 0.49010 62 2S 0.16264 63 11 H 1S 0.48741 64 2S 0.14179 65 12 H 1S 0.52372 66 2S 0.58636 67 13 H 1S 0.49012 68 2S 0.38721 69 14 H 1S 0.49558 70 2S 0.47246 71 15 H 1S 0.33316 72 2S 0.24227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144264 0.411738 -0.061969 -0.036477 -0.116478 0.420785 2 C 0.411738 4.939445 0.475426 -0.018067 -0.035087 -0.023682 3 C -0.061969 0.475426 4.953538 0.473051 -0.060206 -0.026804 4 C -0.036477 -0.018067 0.473051 4.939271 0.408962 -0.020878 5 C -0.116478 -0.035087 -0.060206 0.408962 5.140875 0.427428 6 N 0.420785 -0.023682 -0.026804 -0.020878 0.427428 6.369736 7 H 0.003386 -0.023132 0.331056 -0.023369 0.003270 0.000668 8 H 0.316355 -0.015354 0.002533 -0.000343 0.001859 -0.013255 9 H -0.022133 0.326317 -0.016541 0.001968 0.001295 0.001783 10 H 0.001359 0.001898 -0.016741 0.325428 -0.021980 0.001739 11 H 0.002089 -0.000321 0.002619 -0.014693 0.315599 -0.014757 12 H 0.006469 0.000427 0.000028 -0.000322 0.001944 -0.001494 13 H 0.002038 0.000132 0.000055 -0.000028 0.000447 -0.000520 14 H -0.033690 0.000138 0.000924 0.000270 -0.033487 0.009822 15 H -0.003425 -0.000357 0.000084 -0.000341 -0.003526 -0.058504 7 8 9 10 11 12 1 C 0.003386 0.316355 -0.022133 0.001359 0.002089 0.006469 2 C -0.023132 -0.015354 0.326317 0.001898 -0.000321 0.000427 3 C 0.331056 0.002533 -0.016541 -0.016741 0.002619 0.000028 4 C -0.023369 -0.000343 0.001968 0.325428 -0.014693 -0.000322 5 C 0.003270 0.001859 0.001295 -0.021980 0.315599 0.001944 6 N 0.000668 -0.013255 0.001783 0.001739 -0.014757 -0.001494 7 H 0.351307 -0.000026 -0.002065 -0.002035 -0.000028 0.000000 8 H -0.000026 0.341930 -0.000833 0.000002 -0.000077 -0.000521 9 H -0.002065 -0.000833 0.363445 -0.000056 0.000002 0.000017 10 H -0.002035 0.000002 -0.000056 0.364095 -0.000897 -0.000001 11 H -0.000028 -0.000077 0.000002 -0.000897 0.345138 0.000032 12 H 0.000000 -0.000521 0.000017 -0.000001 0.000032 0.713744 13 H 0.000000 -0.000128 0.000003 0.000000 0.000003 0.390423 14 H 0.000011 -0.004657 -0.000060 -0.000063 -0.004741 -0.000580 15 H 0.000000 -0.000804 -0.000001 -0.000001 -0.000770 -0.000086 13 14 15 1 C 0.002038 -0.033690 -0.003425 2 C 0.000132 0.000138 -0.000357 3 C 0.000055 0.000924 0.000084 4 C -0.000028 0.000270 -0.000341 5 C 0.000447 -0.033487 -0.003526 6 N -0.000520 0.009822 -0.058504 7 H 0.000000 0.000011 0.000000 8 H -0.000128 -0.004657 -0.000804 9 H 0.000003 -0.000060 -0.000001 10 H 0.000000 -0.000063 -0.000001 11 H 0.000003 -0.004741 -0.000770 12 H 0.390423 -0.000580 -0.000086 13 H 0.485033 -0.000107 -0.000020 14 H -0.000107 0.773920 0.260345 15 H -0.000020 0.260345 0.382837 Mulliken atomic charges: 1 1 C -0.034311 2 C -0.039520 3 C -0.057054 4 C -0.034434 5 C -0.030914 6 N -0.072069 7 H 0.360956 8 H 0.373319 9 H 0.346859 10 H 0.347255 11 H 0.370802 12 H -0.110080 13 H 0.122668 14 H 0.031953 15 H 0.424571 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.461676 2 C 0.307338 3 C 0.303901 4 C 0.312821 5 C 0.339888 6 N 0.274375 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1016.1660 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.4156 Y= -3.4270 Z= -3.5054 Tot= 19.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.0120 YY= -27.3111 ZZ= -4.3141 XY= -5.1213 XZ= -12.2728 YZ= 12.9380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5497 YY= -24.7734 ZZ= -1.7763 XY= -5.1213 XZ= -12.2728 YZ= 12.9380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5153 YYY= 8.6193 ZZZ= -32.5171 XYY= -46.2334 XXY= -10.9514 XXZ= -37.9951 XZZ= 4.7330 YZZ= -9.8788 YYZ= -13.1124 XYZ= 34.6402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.9683 YYYY= -129.5872 ZZZZ= -139.1412 XXXY= -30.1348 XXXZ= -113.2945 YYYX= -4.6758 YYYZ= -10.5520 ZZZX= -94.9892 ZZZY= 51.4023 XXYY= -128.0127 XXZZ= -12.0935 YYZZ= -27.3793 XXYZ= 91.0524 YYXZ= -18.9393 ZZXY= -50.8107 N-N= 2.323228844394D+02 E-N=-1.024041222854D+03 KE= 2.481656110178D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.79645 1.39516 19 O -0.78691 1.32372 20 O -0.71939 1.25367 21 O -0.69655 1.07313 22 O -0.68987 0.74348 23 V -0.63445 1.37674 24 V -0.47084 1.68168 25 V -0.45082 1.50703 26 V -0.30556 1.80290 27 V -0.25235 1.42993 Total kinetic energy from orbitals= 2.481656110178D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:50:10 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-M55\FOpt\RB3LYP\LANL2DZ\C5H9N1(2+)\VNAMENSKIY\01-Jun-2008\0\\ #P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular\\pyridine4Hp2\\2,1\ C,0.9082979364,-0.8798706573,-0.7321416896\C,0.3785460374,-0.483808989 9,0.5496378878\C,1.1897177533,0.2806037396,1.4134640203\C,2.5247144747 ,0.5770741374,1.0660959656\C,3.0719963586,0.0227287738,-0.1506130993\N ,2.2127787746,-0.6313878859,-0.9487185011\H,0.7813247125,0.6474173122, 2.3564633863\H,0.2571540009,-1.1921521424,-1.5487441955\H,-0.691817475 2,-0.6125853241,0.7095695187\H,3.2285064844,1.0278237796,1.7662687385\ H,4.1476600605,-0.0330180389,-0.3203212445\H,1.0958087273,1.629793467, -2.5358719416\H,0.5714672161,2.0484496113,-2.8616229248\H,2.6623022535 ,-1.0304586267,-2.0025684088\H,3.018495685,-1.3472261558,-2.849908512\ \Version=AM64L-G03RevD.01\HF=-249.6934485\RMSD=7.812e-09\RMSF=1.954e-0 4\Thermal=0.\Dipole=0.7544552,-0.8404043,-1.2929192\PG=C01 [X(C5H9N1)] \\@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Leave Link 9999 at Sun Jun 1 18:50:11 2008, MaxMem= 62914560 cpu: 0.6 Job cpu time: 0 days 0 hours 39 minutes 21.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 1 18:50:11 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P 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; 6/28=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; Leave Link 1 at Sun Jun 1 18:50:12 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hp2 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hp2.chk Charge = 2 Multiplicity = 1 C,0,0.9082979364,-0.8798706573,-0.7321416896 C,0,0.3785460374,-0.4838089899,0.5496378878 C,0,1.1897177533,0.2806037396,1.4134640203 C,0,2.5247144747,0.5770741374,1.0660959656 C,0,3.0719963586,0.0227287738,-0.1506130993 N,0,2.2127787746,-0.6313878859,-0.9487185011 H,0,0.7813247125,0.6474173122,2.3564633863 H,0,0.2571540009,-1.1921521424,-1.5487441955 H,0,-0.6918174752,-0.6125853241,0.7095695187 H,0,3.2285064844,1.0278237796,1.7662687385 H,0,4.1476600605,-0.0330180389,-0.3203212445 H,0,1.0958087273,1.629793467,-2.5358719416 H,0,0.5714672161,2.0484496113,-2.8616229248 H,0,2.6623022535,-1.0304586267,-2.0025684088 H,0,3.018495685,-1.3472261558,-2.849908512 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun Jun 1 18:50:14 2008, MaxMem= 62914560 cpu: 0.3 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4424 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3455 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,12) 3.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4109 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4447 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0903 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3428 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.1695 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.9799 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.2132 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.7459 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9722 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6422 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6663 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.7598 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 80.3274 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 118.8127 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 117.3006 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 122.6221 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 120.4883 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 119.7583 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.7533 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.0217 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 122.6513 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 117.0611 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.4285 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 121.6274 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 120.9185 calculate D2E/DX2 analytically ! ! A17 A(11,5,14) 91.6397 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 127.9276 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 115.9955 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 100.7647 calculate D2E/DX2 analytically ! ! A21 A(12,6,14) 85.7464 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 131.8208 calculate D2E/DX2 analytically ! ! A23 A(6,12,13) 157.2281 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 146.4047 calculate D2E/DX2 analytically ! ! A25 A(6,14,15) 179.659 calculate D2E/DX2 analytically ! ! A26 L(2,1,12,8,-2) 105.8501 calculate D2E/DX2 analytically ! ! A27 L(4,5,14,11,-2) 175.6228 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 8.1135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 175.6133 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.9148 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 6.585 calculate D2E/DX2 analytically ! ! D5 D(3,2,12,13) -112.4011 calculate D2E/DX2 analytically ! ! D6 D(9,2,12,13) 15.7054 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -4.8052 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 176.3623 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 164.3291 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,14) -14.5034 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 49.7934 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,4) -4.105 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) 175.7588 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -170.9045 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,7) 8.9593 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -3.4918 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) -170.254 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) 176.6444 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) 9.8822 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 6.8972 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) -161.6149 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 174.3932 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 5.8811 calculate D2E/DX2 analytically ! ! D24 D(3,4,14,15) 178.3403 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,15) -13.6004 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) -2.7336 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 85.5849 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) 165.8656 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -105.8159 calculate D2E/DX2 analytically ! ! D30 D(11,5,14,15) -13.6105 calculate D2E/DX2 analytically ! ! D31 D(5,6,12,13) -133.9202 calculate D2E/DX2 analytically ! ! D32 D(14,6,12,13) 110.3329 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,15) 56.3415 calculate D2E/DX2 analytically ! ! D34 D(12,6,14,15) -22.7223 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 Leave Link 103 at Sun Jun 1 18:50:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) 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. Leave Link 106 at Sun Jun 1 18:50:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908298 -0.879871 -0.732142 2 6 0 0.378546 -0.483809 0.549638 3 6 0 1.189718 0.280604 1.413464 4 6 0 2.524714 0.577074 1.066096 5 6 0 3.071996 0.022729 -0.150613 6 7 0 2.212779 -0.631388 -0.948719 7 1 0 0.781325 0.647417 2.356463 8 1 0 0.257154 -1.192152 -1.548744 9 1 0 -0.691817 -0.612585 0.709570 10 1 0 3.228506 1.027824 1.766269 11 1 0 4.147660 -0.033018 -0.320321 12 1 0 1.095809 1.629793 -2.535872 13 1 0 0.571467 2.048450 -2.861623 14 1 0 2.662302 -1.030459 -2.002568 15 1 0 3.018496 -1.347226 -2.849909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442380 0.000000 3 C 2.455508 1.410150 0.000000 4 C 2.822968 2.449131 1.410948 0.000000 5 C 2.415461 2.828711 2.460855 1.444714 0.000000 6 N 1.345481 2.373028 2.730987 2.370055 1.342794 7 H 3.447929 2.169452 1.091139 2.170116 3.452947 8 H 1.090114 2.218038 3.437057 3.887079 3.369576 9 H 2.170332 1.089881 2.198506 3.447967 3.912778 10 H 3.907009 3.447825 2.199879 1.090294 2.170057 11 H 3.373459 3.894389 3.442934 2.219981 1.090395 12 H 3.096291 3.808169 4.174492 4.015490 3.489618 13 H 3.636372 4.252793 4.667321 4.626780 4.207822 14 H 2.170989 3.468159 3.944194 3.466957 2.169514 15 H 3.025937 4.389959 4.916361 4.391109 3.027513 6 7 8 9 10 6 N 0.000000 7 H 3.822124 0.000000 8 H 2.121074 4.348496 0.000000 9 H 3.344690 2.543622 2.517226 0.000000 10 H 3.340036 2.545926 4.974589 4.379098 0.000000 11 H 2.120541 4.354352 4.241303 4.981678 2.514774 12 H 2.979869 4.999891 3.105019 4.330908 4.839337 13 H 3.678945 5.406973 3.510547 4.629299 5.433131 14 H 1.213231 5.035325 2.452925 4.333639 4.331426 15 H 2.185435 6.007482 3.056482 5.193843 5.195581 11 12 13 14 15 11 H 0.000000 12 H 4.121578 0.000000 13 H 4.855912 0.745869 0.000000 14 H 2.455836 3.132931 3.819587 0.000000 15 H 3.066100 3.557807 4.185535 0.972214 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2+) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.5761168 3.9025992 2.5276722 Leave Link 202 at Sun Jun 1 18:50:17 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:50:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:50:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 18:50:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hp2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:50:23 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.693448534232 DIIS: error= 7.51D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.693448534232 IErMin= 1 ErrMin= 7.51D-09 ErrMax= 7.51D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 2.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.055 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=4.16D-08 OVMax= 2.53D-07 SCF Done: E(RB+HF-LYP) = -249.693448534 A.U. after 1 cycles Convg = 0.4590D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481656109926D+02 PE=-1.024041222829D+03 EE= 2.938592788623D+02 Leave Link 502 at Sun Jun 1 18:50:27 2008, MaxMem= 62914560 cpu: 4.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.55420464D-01 Leave Link 801 at Sun Jun 1 18:50:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:50:32 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 18:50:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 18:51:19 2008, MaxMem= 62914560 cpu: 88.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 62914423 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258577. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 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. 41 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 72.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 18:51:56 2008, MaxMem= 62914560 cpu: 69.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88361 -10.70630 -10.70620 -10.65037 -10.64874 Alpha occ. eigenvalues -- -10.63131 -1.44906 -1.24027 -1.22473 -1.08622 Alpha occ. eigenvalues -- -1.07052 -1.00832 -0.93089 -0.90991 -0.88313 Alpha occ. eigenvalues -- -0.88015 -0.85030 -0.79645 -0.78691 -0.71939 Alpha occ. eigenvalues -- -0.69655 -0.68987 Alpha virt. eigenvalues -- -0.63445 -0.47084 -0.45082 -0.30556 -0.25235 Alpha virt. eigenvalues -- -0.23191 -0.22733 -0.18827 -0.18598 -0.17699 Alpha virt. eigenvalues -- -0.16883 -0.14362 -0.13968 -0.11402 -0.07767 Alpha virt. eigenvalues -- -0.07508 -0.06905 -0.03251 -0.02367 -0.00946 Alpha virt. eigenvalues -- -0.00393 0.01843 0.03401 0.04169 0.04740 Alpha virt. eigenvalues -- 0.08211 0.08733 0.14789 0.16611 0.19899 Alpha virt. eigenvalues -- 0.21595 0.22881 0.24646 0.26266 0.41667 Alpha virt. eigenvalues -- 0.42091 0.46543 0.57755 0.64507 0.67778 Alpha virt. eigenvalues -- 0.70492 0.71933 0.74106 0.79445 0.80685 Alpha virt. eigenvalues -- 0.85545 0.96467 0.97907 1.04603 1.24725 Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.79645 -0.78691 -0.71939 -0.69655 -0.68987 1 1 C 1S -0.01909 -0.02264 -0.00174 -0.00282 0.00195 2 2S 0.04231 0.05193 0.00072 0.01308 -0.01172 3 3S 0.09547 0.07727 0.04160 0.00731 0.01188 4 4PX -0.12208 -0.04942 -0.00997 0.03198 0.02237 5 4PY -0.05161 0.03584 0.01793 -0.30463 -0.18013 6 4PZ -0.04960 0.24533 -0.00536 0.11429 0.08112 7 5PX 0.03088 -0.01853 0.01099 0.02994 0.02881 8 5PY 0.00414 -0.00277 0.01720 -0.09552 -0.02834 9 5PZ -0.00463 0.03743 -0.01222 0.07787 0.00468 10 2 C 1S 0.00374 0.02824 0.00670 -0.00937 -0.00505 11 2S -0.00831 -0.06220 -0.01816 0.02643 0.00981 12 3S -0.02720 -0.11059 0.00940 0.01764 0.01513 13 4PX 0.36510 0.08018 -0.05528 0.09646 0.05055 14 4PY 0.11936 -0.11444 0.31652 -0.22330 -0.11947 15 4PZ 0.10834 -0.20240 -0.13790 0.07563 0.03826 16 5PX 0.03012 0.00286 -0.05999 0.02806 0.02669 17 5PY 0.00593 0.00032 0.08356 -0.05473 -0.05060 18 5PZ 0.01673 0.01655 -0.02622 0.01941 -0.01595 19 3 C 1S -0.00019 -0.01941 0.00015 -0.00362 -0.00156 20 2S 0.00041 0.04441 -0.00025 0.01257 0.00183 21 3S -0.00075 0.07394 -0.00020 0.01584 0.03087 22 4PX -0.28325 -0.16388 -0.16819 0.00513 -0.00401 23 4PY -0.19252 0.14526 0.35970 -0.01210 0.00830 24 4PZ -0.05334 0.36906 -0.21540 -0.00639 -0.00530 25 5PX -0.00074 -0.01254 -0.01182 -0.00067 -0.02417 26 5PY -0.01010 0.01260 0.10422 0.00683 0.00735 27 5PZ 0.00249 0.03020 -0.04439 0.02576 0.01074 28 4 C 1S -0.00354 0.02796 -0.00749 -0.00919 -0.00549 29 2S 0.00769 -0.06155 0.02049 0.02566 0.01176 30 3S 0.02712 -0.11009 -0.00854 0.01751 0.02041 31 4PX 0.36069 0.10719 -0.05045 -0.05745 -0.03038 32 4PY 0.11545 -0.03908 0.31168 0.18885 0.11190 33 4PZ 0.11836 -0.21858 -0.14624 -0.14765 -0.08671 34 5PX 0.03341 -0.01311 -0.03948 -0.01593 0.00101 35 5PY 0.00091 0.00950 0.06500 0.04511 0.02902 36 5PZ 0.00817 0.00461 -0.07491 -0.05360 -0.02695 37 5 C 1S 0.01939 -0.02217 0.00267 -0.00224 0.00009 38 2S -0.04311 0.05098 -0.00246 0.01092 -0.00422 39 3S -0.09624 0.07613 -0.04320 0.00876 0.01130 40 4PX -0.12873 -0.13480 -0.00340 -0.03460 -0.01574 41 4PY -0.05102 0.12254 0.01153 0.31057 0.14908 42 4PZ -0.02448 0.17489 -0.01181 -0.14852 -0.06263 43 5PX 0.02193 -0.00775 0.00308 -0.03092 -0.04868 44 5PY 0.01252 0.02721 0.02238 0.09246 0.04945 45 5PZ 0.02000 0.02910 0.00465 -0.03958 -0.02759 46 6 N 1S -0.00009 0.02289 -0.00169 -0.02288 -0.01113 47 2S 0.00016 -0.05271 0.00427 0.04725 0.02116 48 3S 0.00032 -0.08269 0.00685 0.14676 0.05742 49 4PX 0.16881 0.00102 0.09105 0.06484 0.05854 50 4PY 0.04208 -0.00066 -0.27634 -0.03888 -0.08151 51 4PZ 0.05616 0.00556 0.13942 -0.17942 -0.07691 52 5PX 0.05972 -0.01748 0.06195 0.05561 0.05196 53 5PY 0.01283 0.01500 -0.13087 -0.04562 -0.05295 54 5PZ 0.02055 0.04213 0.07065 -0.15015 -0.08599 55 7 H 1S -0.00210 0.23494 -0.00154 -0.00032 0.00165 56 2S -0.00084 0.14198 -0.00210 -0.01772 -0.01080 57 8 H 1S 0.09683 -0.05734 0.00705 -0.01551 -0.01802 58 2S 0.07660 -0.04414 -0.00320 0.00880 -0.01103 59 9 H 1S -0.18003 -0.08427 -0.01348 -0.02115 -0.01275 60 2S -0.11008 -0.05252 -0.04490 -0.01131 0.00247 61 10 H 1S 0.18007 -0.08034 0.01421 -0.01929 -0.01132 62 2S 0.11059 -0.04895 0.04664 -0.00545 -0.00641 63 11 H 1S -0.09503 -0.05908 -0.00727 -0.01937 -0.01535 64 2S -0.07627 -0.04756 0.00313 -0.00652 0.00969 65 12 H 1S -0.00015 -0.00141 -0.01475 -0.15533 0.28563 66 2S 0.00075 0.00208 -0.02035 -0.15620 0.28456 67 13 H 1S 0.00007 -0.00092 -0.01294 -0.14967 0.27659 68 2S 0.00000 -0.00220 -0.00533 -0.10226 0.19506 69 14 H 1S -0.00076 0.10394 -0.00185 -0.04953 -0.03358 70 2S -0.00069 0.16570 -0.00648 -0.18610 -0.12358 71 15 H 1S -0.00080 0.12391 -0.00500 -0.15506 -0.09818 72 2S -0.00066 0.08977 -0.00454 -0.14900 -0.09008 23 24 25 26 27 V V V V V EIGENVALUES -- -0.63445 -0.47084 -0.45082 -0.30556 -0.25235 1 1 C 1S -0.01252 0.00307 -0.01243 -0.01328 -0.08633 2 2S 0.03245 -0.00656 0.03426 0.03228 0.20896 3 3S 0.01304 0.00469 0.06507 0.13841 1.38961 4 4PX 0.13334 -0.06393 0.08906 0.01787 0.09528 5 4PY -0.19701 0.38997 -0.36350 -0.30307 -0.00341 6 4PZ -0.03711 -0.11833 0.12291 0.10618 -0.23393 7 5PX 0.02602 -0.05515 0.06639 -0.04044 0.36796 8 5PY -0.08324 0.24989 -0.27193 -0.36686 0.16783 9 5PZ -0.03131 -0.07381 0.10863 0.12336 -0.02985 10 2 C 1S 0.00633 0.00193 0.01202 0.01303 -0.02856 11 2S -0.01602 -0.00481 -0.02781 -0.02885 0.07211 12 3S -0.00071 -0.01798 -0.06428 -0.08486 0.27183 13 4PX -0.01645 -0.02824 -0.11726 -0.10898 -0.07191 14 4PY -0.11310 0.08769 0.40259 0.38266 0.02098 15 4PZ 0.20153 -0.04109 -0.19249 -0.17978 0.06778 16 5PX -0.01276 -0.01645 -0.11353 -0.13586 -0.07133 17 5PY -0.04398 0.06831 0.29445 0.50507 0.11906 18 5PZ 0.04807 -0.02182 -0.13030 -0.15062 0.33082 19 3 C 1S 0.00200 0.00018 -0.01029 -0.00063 0.02752 20 2S -0.00635 -0.00098 0.03038 0.00229 -0.03083 21 3S 0.00681 0.00323 0.03092 0.00317 -0.57299 22 4PX 0.01772 0.16191 0.00945 0.09771 -0.03170 23 4PY -0.01443 -0.36812 -0.01115 -0.44028 0.02789 24 4PZ -0.05182 0.21363 -0.02203 0.21317 0.07493 25 5PX 0.00582 0.10622 0.01931 0.23005 -0.06979 26 5PY -0.00398 -0.24273 -0.01507 -0.48937 0.06304 27 5PZ -0.01468 0.14218 -0.03706 0.28904 0.15707 28 4 C 1S 0.00631 -0.00184 0.01183 -0.01356 -0.02958 29 2S -0.01576 0.00431 -0.02740 0.03178 0.07418 30 3S -0.00146 0.02069 -0.06094 0.08444 0.28570 31 4PX -0.08928 -0.02734 0.10681 -0.09824 0.00633 32 4PY 0.21683 0.09348 -0.39647 0.37521 0.04023 33 4PZ 0.04494 -0.04974 0.20912 -0.19685 0.09320 34 5PX -0.01246 -0.00604 0.09806 -0.06993 -0.19142 35 5PY 0.06808 0.06790 -0.27604 0.44685 0.10958 36 5PZ 0.00462 -0.04433 0.17213 -0.29719 0.27800 37 5 C 1S -0.01276 -0.00296 -0.01338 0.01261 -0.08565 38 2S 0.03353 0.00694 0.03730 -0.02872 0.20764 39 3S 0.01315 -0.00821 0.07376 -0.13258 1.38169 40 4PX -0.02600 -0.02759 -0.06012 0.00931 0.09186 41 4PY 0.09405 0.35219 0.33584 -0.29126 -0.15994 42 4PZ -0.21709 -0.20044 -0.21196 0.13413 -0.17685 43 5PX 0.02367 -0.02969 -0.05716 -0.02988 -0.27706 44 5PY 0.03942 0.21453 0.25585 -0.36269 -0.23745 45 5PZ -0.08092 -0.14328 -0.15737 0.12859 -0.15617 46 6 N 1S 0.05167 -0.00072 0.00696 -0.00037 0.06906 47 2S -0.10792 0.00248 -0.01617 0.00122 -0.12010 48 3S -0.31938 0.00068 -0.04167 0.00557 -1.01228 49 4PX -0.14919 0.09199 -0.00841 -0.05632 0.07013 50 4PY 0.13105 -0.38561 0.00105 0.22422 -0.06399 51 4PZ 0.35831 0.18932 0.02163 -0.10902 -0.14983 52 5PX -0.11833 0.09932 -0.00197 -0.08793 0.33858 53 5PY 0.10328 -0.31180 -0.00819 0.21160 -0.29965 54 5PZ 0.27911 0.16485 -0.00445 -0.12180 -0.78110 55 7 H 1S -0.04405 -0.00022 -0.00564 -0.00196 -0.02636 56 2S -0.03813 -0.00130 0.01003 -0.00581 -0.17591 57 8 H 1S 0.04752 0.01822 -0.02364 -0.03883 -0.12888 58 2S 0.04129 0.01577 -0.02390 -0.14862 -0.67422 59 9 H 1S 0.03553 0.01410 0.01261 0.01409 -0.03111 60 2S 0.02505 0.02219 -0.00853 0.00672 -0.29556 61 10 H 1S 0.03710 -0.01425 0.01347 -0.01710 -0.03318 62 2S 0.02828 -0.02203 -0.00808 -0.01629 -0.30378 63 11 H 1S 0.04678 -0.01673 -0.02346 0.03680 -0.12946 64 2S 0.03854 -0.01330 -0.02543 0.13837 -0.68505 65 12 H 1S 0.00763 -0.00322 0.00494 0.00228 0.00789 66 2S 0.01295 -0.02743 0.00815 -0.00019 0.05842 67 13 H 1S 0.00854 -0.00509 0.00845 0.01313 -0.02112 68 2S 0.00487 0.00746 0.00990 0.02137 -0.07919 69 14 H 1S 0.04256 0.00009 -0.01350 -0.00025 -0.09468 70 2S 0.27002 0.00041 -0.03730 -0.00496 -1.06664 71 15 H 1S 0.29454 0.00103 0.01693 0.00067 0.04773 72 2S 0.33030 0.00136 0.04443 0.00285 0.47517 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07830 2 2S -0.16054 0.41774 3 3S -0.17016 0.31125 0.27774 4 4PX 0.02950 -0.06525 -0.05377 0.49024 5 4PY 0.00175 -0.00757 0.00878 0.06086 0.48102 6 4PZ 0.00359 -0.00949 -0.01518 0.05585 0.04569 7 5PX 0.02949 -0.05500 -0.02211 0.06155 -0.01650 8 5PY 0.00849 -0.02206 -0.01069 0.00345 0.09553 9 5PZ 0.01105 -0.03334 -0.03036 0.01853 -0.02910 10 2 C 1S 0.01688 -0.03476 0.00253 0.02706 -0.01624 11 2S -0.03398 0.06484 0.00796 -0.05764 0.02890 12 3S -0.01043 0.02759 -0.00603 -0.00664 0.03128 13 4PX -0.04237 0.09351 0.12579 -0.02177 -0.03330 14 4PY 0.02884 -0.06822 -0.00887 0.01341 0.22359 15 4PZ 0.08539 -0.18696 -0.14862 0.13047 -0.17028 16 5PX -0.00524 0.01611 0.00090 -0.02306 -0.05235 17 5PY -0.01782 0.02610 0.02609 -0.01592 0.07445 18 5PZ -0.03833 0.05666 0.04486 -0.00794 0.01090 19 3 C 1S -0.00327 0.00503 0.01820 -0.00228 0.00750 20 2S 0.00510 -0.01132 -0.03013 0.00558 -0.02093 21 3S 0.01626 -0.02137 -0.01209 -0.01501 -0.03815 22 4PX -0.00098 0.00713 -0.08661 0.00643 -0.00956 23 4PY -0.01015 0.02473 0.04328 -0.01141 0.06290 24 4PZ -0.01752 0.04730 0.05770 -0.00654 -0.02768 25 5PX -0.03232 0.05122 0.04007 -0.00700 0.04883 26 5PY -0.01240 0.01938 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0.00274 -0.00201 0.00315 62 2S -0.00590 -0.03715 0.01034 0.00850 0.00978 63 11 H 1S -0.01795 -0.05111 0.05360 -0.01140 -0.01209 64 2S 0.00443 -0.03707 0.00914 -0.00442 -0.00890 65 12 H 1S -0.00494 0.00697 -0.01797 -0.00035 -0.00405 66 2S -0.00929 0.00549 -0.01777 -0.00023 -0.00266 67 13 H 1S -0.00701 0.00759 -0.01758 -0.00038 -0.00370 68 2S -0.00242 0.00544 -0.01261 -0.00001 -0.00355 69 14 H 1S 0.00835 0.06398 0.01471 -0.00388 0.01197 70 2S -0.07525 0.16758 0.02747 -0.03945 0.02489 71 15 H 1S -0.07244 0.12362 0.02099 -0.03158 0.02253 72 2S -0.08696 0.09856 0.01746 -0.03118 0.02161 46 47 48 49 50 46 6 N 1S 2.09490 47 2S -0.19954 0.48849 48 3S -0.21563 0.41860 0.39654 49 4PX 0.00166 -0.00504 0.02322 0.70871 50 4PY -0.00119 0.00363 -0.02310 -0.02599 0.78705 51 4PZ -0.00519 0.01420 -0.04854 0.05284 -0.07668 52 5PX -0.01136 0.02740 0.04364 0.00582 -0.09135 53 5PY 0.01163 -0.02766 -0.04260 -0.11117 0.27670 54 5PZ 0.02862 -0.06759 -0.10425 -0.02504 -0.08280 55 7 H 1S 0.00285 -0.00417 -0.02245 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-0.00001 -0.00010 0.13960 0.28718 71 15 H 1S -0.00001 0.00000 0.00000 0.03770 0.08696 72 2S -0.00007 0.00000 -0.00002 0.03197 0.10372 71 72 71 15 H 1S 0.15119 72 2S 0.07316 0.08532 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.78881 3 3S 0.49640 4 4PX 0.81676 5 4PY 0.70188 6 4PZ 0.99390 7 5PX 0.01772 8 5PY 0.11358 9 5PZ 0.10715 10 2 C 1S 1.99821 11 2S 0.78093 12 3S 0.55778 13 4PX 1.01883 14 4PY 0.74629 15 4PZ 0.77457 16 5PX 0.13470 17 5PY 0.10318 18 5PZ -0.07495 19 3 C 1S 1.99817 20 2S 0.77412 21 3S 0.52218 22 4PX 0.89742 23 4PY 0.73907 24 4PZ 0.93608 25 5PX -0.05924 26 5PY 0.13138 27 5PZ 0.11788 28 4 C 1S 1.99821 29 2S 0.78177 30 3S 0.56000 31 4PX 0.94737 32 4PY 0.68717 33 4PZ 0.90117 34 5PX -0.01277 35 5PY 0.10981 36 5PZ 0.06171 37 5 C 1S 1.99811 38 2S 0.78802 39 3S 0.49906 40 4PX 0.99780 41 4PY 0.74992 42 4PZ 0.76728 43 5PX 0.08916 44 5PY 0.11293 45 5PZ 0.02864 46 6 N 1S 1.99869 47 2S 0.86003 48 3S 0.67909 49 4PX 1.03360 50 4PY 1.06893 51 4PZ 0.92830 52 5PX 0.00975 53 5PY 0.31752 54 5PZ 0.17616 55 7 H 1S 0.49074 56 2S 0.14830 57 8 H 1S 0.48753 58 2S 0.13915 59 9 H 1S 0.49052 60 2S 0.16262 61 10 H 1S 0.49010 62 2S 0.16264 63 11 H 1S 0.48741 64 2S 0.14179 65 12 H 1S 0.52372 66 2S 0.58636 67 13 H 1S 0.49012 68 2S 0.38721 69 14 H 1S 0.49558 70 2S 0.47246 71 15 H 1S 0.33316 72 2S 0.24227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144265 0.411738 -0.061969 -0.036477 -0.116479 0.420785 2 C 0.411738 4.939445 0.475426 -0.018067 -0.035087 -0.023682 3 C -0.061969 0.475426 4.953538 0.473051 -0.060206 -0.026804 4 C -0.036477 -0.018067 0.473051 4.939271 0.408962 -0.020878 5 C -0.116479 -0.035087 -0.060206 0.408962 5.140875 0.427428 6 N 0.420785 -0.023682 -0.026804 -0.020878 0.427428 6.369736 7 H 0.003386 -0.023132 0.331056 -0.023369 0.003270 0.000668 8 H 0.316355 -0.015354 0.002533 -0.000343 0.001859 -0.013255 9 H -0.022133 0.326317 -0.016541 0.001968 0.001295 0.001783 10 H 0.001359 0.001898 -0.016741 0.325428 -0.021980 0.001739 11 H 0.002089 -0.000321 0.002619 -0.014693 0.315599 -0.014756 12 H 0.006469 0.000427 0.000028 -0.000322 0.001944 -0.001493 13 H 0.002038 0.000132 0.000055 -0.000028 0.000447 -0.000520 14 H -0.033690 0.000138 0.000924 0.000270 -0.033487 0.009822 15 H -0.003425 -0.000357 0.000084 -0.000341 -0.003526 -0.058504 7 8 9 10 11 12 1 C 0.003386 0.316355 -0.022133 0.001359 0.002089 0.006469 2 C -0.023132 -0.015354 0.326317 0.001898 -0.000321 0.000427 3 C 0.331056 0.002533 -0.016541 -0.016741 0.002619 0.000028 4 C -0.023369 -0.000343 0.001968 0.325428 -0.014693 -0.000322 5 C 0.003270 0.001859 0.001295 -0.021980 0.315599 0.001944 6 N 0.000668 -0.013255 0.001783 0.001739 -0.014756 -0.001493 7 H 0.351307 -0.000026 -0.002065 -0.002035 -0.000028 0.000000 8 H -0.000026 0.341930 -0.000833 0.000002 -0.000077 -0.000521 9 H -0.002065 -0.000833 0.363445 -0.000056 0.000002 0.000017 10 H -0.002035 0.000002 -0.000056 0.364095 -0.000897 -0.000001 11 H -0.000028 -0.000077 0.000002 -0.000897 0.345138 0.000032 12 H 0.000000 -0.000521 0.000017 -0.000001 0.000032 0.713744 13 H 0.000000 -0.000128 0.000003 0.000000 0.000003 0.390423 14 H 0.000011 -0.004657 -0.000060 -0.000063 -0.004741 -0.000580 15 H 0.000000 -0.000804 -0.000001 -0.000001 -0.000770 -0.000086 13 14 15 1 C 0.002038 -0.033690 -0.003425 2 C 0.000132 0.000138 -0.000357 3 C 0.000055 0.000924 0.000084 4 C -0.000028 0.000270 -0.000341 5 C 0.000447 -0.033487 -0.003526 6 N -0.000520 0.009822 -0.058504 7 H 0.000000 0.000011 0.000000 8 H -0.000128 -0.004657 -0.000804 9 H 0.000003 -0.000060 -0.000001 10 H 0.000000 -0.000063 -0.000001 11 H 0.000003 -0.004741 -0.000770 12 H 0.390423 -0.000580 -0.000086 13 H 0.485033 -0.000107 -0.000020 14 H -0.000107 0.773920 0.260345 15 H -0.000020 0.260345 0.382837 Mulliken atomic charges: 1 1 C -0.034311 2 C -0.039520 3 C -0.057054 4 C -0.034433 5 C -0.030914 6 N -0.072068 7 H 0.360956 8 H 0.373319 9 H 0.346859 10 H 0.347255 11 H 0.370802 12 H -0.110080 13 H 0.122668 14 H 0.031954 15 H 0.424571 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.461676 2 C 0.307338 3 C 0.303901 4 C 0.312822 5 C 0.339888 6 N 0.274376 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.030350 2 C 0.323895 3 C -0.066724 4 C 0.327315 5 C -0.074461 6 N 0.274850 7 H 0.236128 8 H 0.217325 9 H 0.216725 10 H 0.220626 11 H 0.226600 12 H -0.136773 13 H 0.135413 14 H -0.375894 15 H 0.505326 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322388 2 C 0.540620 3 C 0.169403 4 C 0.547941 5 C 0.152139 6 N 0.267508 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1016.1660 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.4156 Y= -3.4270 Z= -3.5054 Tot= 19.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.0120 YY= -27.3111 ZZ= -4.3141 XY= -5.1213 XZ= -12.2728 YZ= 12.9380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5497 YY= -24.7734 ZZ= -1.7763 XY= -5.1213 XZ= -12.2728 YZ= 12.9380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5153 YYY= 8.6193 ZZZ= -32.5171 XYY= -46.2334 XXY= -10.9514 XXZ= -37.9951 XZZ= 4.7330 YZZ= -9.8788 YYZ= -13.1124 XYZ= 34.6402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.9683 YYYY= -129.5872 ZZZZ= -139.1411 XXXY= -30.1348 XXXZ= -113.2946 YYYX= -4.6758 YYYZ= -10.5520 ZZZX= -94.9893 ZZZY= 51.4023 XXYY= -128.0127 XXZZ= -12.0934 YYZZ= -27.3793 XXYZ= 91.0524 YYXZ= -18.9393 ZZXY= -50.8107 N-N= 2.323228844394D+02 E-N=-1.024041223580D+03 KE= 2.481656109926D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.79645 1.39516 19 O -0.78691 1.32372 20 O -0.71939 1.25367 21 O -0.69655 1.07313 22 O -0.68987 0.74348 23 V -0.63445 1.37674 24 V -0.47084 1.68168 25 V -0.45082 1.50703 26 V -0.30556 1.80290 27 V -0.25235 1.42993 Total kinetic energy from orbitals= 2.481656109926D+02 Exact polarizability: 74.300 1.010 42.988 -18.981 29.128 100.550 Approx polarizability: 166.600 -13.826 92.475-100.420 121.185 327.276 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:51:57 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 7920. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Sun Jun 1 18:51:59 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 1 18:52:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Jun 1 18:53:04 2008, MaxMem= 62914560 cpu: 125.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24525334D+00-1.34827323D+00-1.37911698D+00 Polarizability= 7.43003057D+01 1.01030453D+00 4.29876613D+01 -1.89814676D+01 2.91277395D+01 1.00550237D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421623 -0.000095264 -0.000268176 2 6 0.000040325 0.000322066 0.000157607 3 6 -0.000122163 0.000033058 0.000071521 4 6 0.000189657 -0.000325405 -0.000399260 5 6 0.000144490 0.000280806 0.000412022 6 7 -0.000460594 -0.000063238 -0.000042543 7 1 0.000043598 -0.000033586 -0.000001250 8 1 -0.000025974 0.000031724 -0.000016882 9 1 -0.000000218 -0.000041215 -0.000043194 10 1 -0.000088547 0.000046006 0.000023788 11 1 -0.000015520 -0.000034886 0.000050633 12 1 -0.000445024 0.000039571 0.000081708 13 1 0.000284016 -0.000061540 -0.000042750 14 1 0.000099529 -0.000282219 -0.000186302 15 1 -0.000065196 0.000184122 0.000203076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460594 RMS 0.000195398 Leave Link 716 at Sun Jun 1 18:53:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun Jun 1 18:53:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:53:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:53:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.6049985222 hartrees. Leave Link 303 at Sun Jun 1 18:53:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:53:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.679756989654 DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.679756989654 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 8.36D-04 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=6.34D-04 MaxDP=6.62D-03 OVMax= 2.39D-02 Cycle 2 Pass 1 IDiag 1: E= -249.679388499257 Delta-E= 0.000368490398 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.679756989654 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 4.61D-05 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: 0.756D+00 0.244D+00 Coeff-En: 0.775D+00 0.225D+00 Coeff: 0.772D+00 0.228D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=5.36D-03 DE= 3.68D-04 OVMax= 2.09D-02 Cycle 3 Pass 1 IDiag 1: E= -249.679856327429 Delta-E= -0.000467828173 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.679856327429 IErMin= 3 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.401D+00 0.138D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.399D+00 0.137D+00 0.464D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.25D-03 DE=-4.68D-04 OVMax= 8.89D-03 Cycle 4 Pass 1 IDiag 1: E= -249.679856450525 Delta-E= -0.000000123096 Rises=F Damp=F DIIS: error= 6.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.679856450525 IErMin= 3 ErrMin= 4.96D-04 ErrMax= 6.67D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.31D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.67D-03 Coeff-Com: 0.137D+00 0.206D-01 0.436D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.499D+00 0.501D+00 Coeff: 0.136D+00 0.205D-01 0.436D+00 0.407D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.32D-03 DE=-1.23D-07 OVMax= 5.09D-03 Cycle 5 Pass 1 IDiag 1: E= -249.679889490219 Delta-E= -0.000033039694 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.679889490219 IErMin= 5 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-01-0.207D-02 0.156D+00 0.178D+00 0.628D+00 Coeff: 0.400D-01-0.207D-02 0.156D+00 0.178D+00 0.628D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.32D-04 DE=-3.30D-05 OVMax= 6.55D-04 Cycle 6 Pass 1 IDiag 1: E= -249.679889602256 Delta-E= -0.000000112037 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.679889602256 IErMin= 5 ErrMin= 4.19D-05 ErrMax= 5.99D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.103D-01 0.217D-01 0.203D-01 0.389D+00 0.579D+00 Coeff: 0.267D-03-0.103D-01 0.217D-01 0.203D-01 0.389D+00 0.579D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=9.28D-05 DE=-1.12D-07 OVMax= 3.04D-04 Cycle 7 Pass 1 IDiag 1: E= -249.679889841396 Delta-E= -0.000000239140 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.679889841396 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.574D-02 0.409D-02-0.560D-02 0.834D-01 0.176D+00 Coeff-Com: 0.750D+00 Coeff: -0.141D-02-0.574D-02 0.409D-02-0.560D-02 0.834D-01 0.176D+00 Coeff: 0.750D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=1.96D-05 DE=-2.39D-07 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: E= -249.679889859766 Delta-E= -0.000000018370 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.679889859766 IErMin= 8 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03 0.313D-03-0.167D-02-0.216D-02-0.684D-01-0.753D-01 Coeff-Com: -0.866D-01 0.123D+01 Coeff: 0.153D-03 0.313D-03-0.167D-02-0.216D-02-0.684D-01-0.753D-01 Coeff: -0.866D-01 0.123D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.59D-05 DE=-1.84D-08 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: E= -249.679889862515 Delta-E= -0.000000002749 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.679889862515 IErMin= 9 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03 0.349D-03-0.708D-03-0.262D-03-0.306D-01-0.379D-01 Coeff-Com: -0.893D-01 0.483D+00 0.675D+00 Coeff: 0.161D-03 0.349D-03-0.708D-03-0.262D-03-0.306D-01-0.379D-01 Coeff: -0.893D-01 0.483D+00 0.675D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=3.29D-06 DE=-2.75D-09 OVMax= 2.48D-05 Cycle 10 Pass 1 IDiag 1: E= -249.679889862672 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.679889862672 IErMin=10 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-04 0.143D-03 0.306D-04 0.510D-03 0.207D-02-0.107D-02 Coeff-Com: -0.331D-01-0.892D-01 0.367D+00 0.754D+00 Coeff: 0.500D-04 0.143D-03 0.306D-04 0.510D-03 0.207D-02-0.107D-02 Coeff: -0.331D-01-0.892D-01 0.367D+00 0.754D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=2.54D-06 DE=-1.57D-10 OVMax= 1.90D-05 Cycle 11 Pass 1 IDiag 1: E= -249.679889862721 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.679889862721 IErMin=11 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 5.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-05 0.507D-04-0.307D-04 0.112D-03 0.283D-02 0.223D-02 Coeff-Com: 0.150D-03-0.479D-01 0.586D-02 0.165D+00 0.872D+00 Coeff: -0.552D-05 0.507D-04-0.307D-04 0.112D-03 0.283D-02 0.223D-02 Coeff: 0.150D-03-0.479D-01 0.586D-02 0.165D+00 0.872D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=6.79D-07 DE=-4.84D-11 OVMax= 5.24D-06 Cycle 12 Pass 1 IDiag 1: E= -249.679889862727 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.679889862727 IErMin=12 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.126D-05-0.384D-04-0.572D-04 0.185D-02 0.224D-02 Coeff-Com: 0.108D-01-0.836D-02-0.123D+00-0.117D+00 0.594D+00 0.639D+00 Coeff: -0.192D-04 0.126D-05-0.384D-04-0.572D-04 0.185D-02 0.224D-02 Coeff: 0.108D-01-0.836D-02-0.123D+00-0.117D+00 0.594D+00 0.639D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=4.04D-07 DE=-6.37D-12 OVMax= 3.34D-06 Cycle 13 Pass 1 IDiag 1: E= -249.679889862730 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.679889862730 IErMin=13 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 3.67D-14 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-05-0.428D-05-0.169D-04-0.470D-04 0.351D-03 0.370D-03 Coeff-Com: 0.408D-02 0.322D-02-0.511D-01-0.593D-01 0.964D-01 0.302D+00 Coeff-Com: 0.704D+00 Coeff: -0.755D-05-0.428D-05-0.169D-04-0.470D-04 0.351D-03 0.370D-03 Coeff: 0.408D-02 0.322D-02-0.511D-01-0.593D-01 0.964D-01 0.302D+00 Coeff: 0.704D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=9.68D-08 DE=-2.44D-12 OVMax= 6.42D-07 Cycle 14 Pass 1 IDiag 1: E= -249.679889862730 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -249.679889862730 IErMin=14 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 9.20D-15 BMatP= 3.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05-0.470D-05-0.252D-05-0.204D-04-0.233D-04-0.820D-04 Coeff-Com: 0.101D-02 0.424D-02-0.161D-01-0.216D-01-0.423D-01 0.110D+00 Coeff-Com: 0.472D+00 0.493D+00 Coeff: -0.186D-05-0.470D-05-0.252D-05-0.204D-04-0.233D-04-0.820D-04 Coeff: 0.101D-02 0.424D-02-0.161D-01-0.216D-01-0.423D-01 0.110D+00 Coeff: 0.472D+00 0.493D+00 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=3.42D-09 MaxDP=2.70D-08 DE=-7.96D-13 OVMax= 2.05D-07 SCF Done: E(RB+HF-LYP) = -249.679889863 A.U. after 14 cycles Convg = 0.3416D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481697173409D+02 PE=-1.024299077109D+03 EE= 2.938444713835D+02 Leave Link 502 at Sun Jun 1 18:53:34 2008, MaxMem= 62914560 cpu: 39.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.52626469D-01 Leave Link 801 at Sun Jun 1 18:53:36 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:53:37 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 18:53:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 18:54:24 2008, MaxMem= 62914560 cpu: 88.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.746776D+02 2 0.649604D+00 0.437443D+02 3 -0.188199D+02 0.284339D+02 0.101019D+03 Isotropic polarizability for W= 0.000000 73.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 18:54:36 2008, MaxMem= 62914560 cpu: 21.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88985 -10.71397 -10.71267 -10.65758 -10.65477 Alpha occ. eigenvalues -- -10.63743 -1.45578 -1.24673 -1.23157 -1.09278 Alpha occ. eigenvalues -- -1.07701 -1.01512 -0.93760 -0.91643 -0.88990 Alpha occ. eigenvalues -- -0.88642 -0.85706 -0.80278 -0.79294 -0.72564 Alpha occ. eigenvalues -- -0.70281 -0.69398 Alpha virt. eigenvalues -- -0.64135 -0.47739 -0.45744 -0.31192 -0.25979 Alpha virt. eigenvalues -- -0.23896 -0.23398 -0.19539 -0.19082 -0.18167 Alpha virt. eigenvalues -- -0.17530 -0.14953 -0.14629 -0.12051 -0.08407 Alpha virt. eigenvalues -- -0.08117 -0.07525 -0.03891 -0.02988 -0.01591 Alpha virt. eigenvalues -- -0.01083 0.01170 0.02787 0.03659 0.04122 Alpha virt. eigenvalues -- 0.07596 0.08181 0.14187 0.15982 0.19238 Alpha virt. eigenvalues -- 0.20934 0.22254 0.24104 0.25606 0.40981 Alpha virt. eigenvalues -- 0.41380 0.46111 0.57078 0.63808 0.67161 Alpha virt. eigenvalues -- 0.69858 0.71358 0.73379 0.78766 0.80157 Alpha virt. eigenvalues -- 0.84938 0.95835 0.97549 1.04029 1.24082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143541 0.408603 -0.061282 -0.036490 -0.116603 0.421497 2 C 0.408603 4.940054 0.473769 -0.017556 -0.035099 -0.023064 3 C -0.061282 0.473769 4.953433 0.473629 -0.060779 -0.026745 4 C -0.036490 -0.017556 0.473629 4.940063 0.409163 -0.021829 5 C -0.116603 -0.035099 -0.060779 0.409163 5.145034 0.425840 6 N 0.421497 -0.023064 -0.026745 -0.021829 0.425840 6.375341 7 H 0.003410 -0.022605 0.330763 -0.023703 0.003196 0.000663 8 H 0.315890 -0.015092 0.002527 -0.000332 0.001823 -0.013344 9 H -0.021626 0.325589 -0.016631 0.001947 0.001306 0.001703 10 H 0.001348 0.001909 -0.016319 0.325383 -0.022600 0.001826 11 H 0.002061 -0.000339 0.002650 -0.014846 0.316182 -0.015025 12 H 0.006436 0.000430 0.000025 -0.000319 0.001964 -0.001430 13 H 0.001988 0.000132 0.000053 -0.000026 0.000445 -0.000498 14 H -0.033283 -0.000121 0.000925 0.000494 -0.033150 0.008160 15 H -0.003524 -0.000404 0.000085 -0.000310 -0.003373 -0.059961 7 8 9 10 11 12 1 C 0.003410 0.315890 -0.021626 0.001348 0.002061 0.006436 2 C -0.022605 -0.015092 0.325589 0.001909 -0.000339 0.000430 3 C 0.330763 0.002527 -0.016631 -0.016319 0.002650 0.000025 4 C -0.023703 -0.000332 0.001947 0.325383 -0.014846 -0.000319 5 C 0.003196 0.001823 0.001306 -0.022600 0.316182 0.001964 6 N 0.000663 -0.013344 0.001703 0.001826 -0.015025 -0.001430 7 H 0.348239 -0.000024 -0.002078 -0.002022 -0.000028 0.000000 8 H -0.000024 0.337050 -0.000849 0.000002 -0.000077 -0.000502 9 H -0.002078 -0.000849 0.355735 -0.000055 0.000002 0.000016 10 H -0.002022 0.000002 -0.000055 0.369290 -0.000870 -0.000001 11 H -0.000028 -0.000077 0.000002 -0.000870 0.351963 0.000032 12 H 0.000000 -0.000502 0.000016 -0.000001 0.000032 0.720715 13 H 0.000000 -0.000119 0.000003 0.000000 0.000003 0.389671 14 H 0.000011 -0.004655 -0.000061 -0.000062 -0.004661 -0.000618 15 H 0.000000 -0.000807 -0.000001 -0.000001 -0.000772 -0.000104 13 14 15 1 C 0.001988 -0.033283 -0.003524 2 C 0.000132 -0.000121 -0.000404 3 C 0.000053 0.000925 0.000085 4 C -0.000026 0.000494 -0.000310 5 C 0.000445 -0.033150 -0.003373 6 N -0.000498 0.008160 -0.059961 7 H 0.000000 0.000011 0.000000 8 H -0.000119 -0.004655 -0.000807 9 H 0.000003 -0.000061 -0.000001 10 H 0.000000 -0.000062 -0.000001 11 H 0.000003 -0.004661 -0.000772 12 H 0.389671 -0.000618 -0.000104 13 H 0.479127 -0.000111 -0.000023 14 H -0.000111 0.771993 0.262543 15 H -0.000023 0.262543 0.389854 Mulliken atomic charges: 1 1 C -0.031966 2 C -0.036206 3 C -0.056102 4 C -0.035268 5 C -0.033349 6 N -0.073133 7 H 0.364177 8 H 0.378510 9 H 0.355001 10 H 0.342173 11 H 0.363726 12 H -0.116314 13 H 0.129354 14 H 0.032597 15 H 0.416800 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.475898 2 C 0.318795 3 C 0.308075 4 C 0.306906 5 C 0.330377 6 N 0.259949 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.026454 2 C 0.333574 3 C -0.072905 4 C 0.324858 5 C -0.070632 6 N 0.270270 7 H 0.240705 8 H 0.219852 9 H 0.224756 10 H 0.215708 11 H 0.220367 12 H -0.149960 13 H 0.150021 14 H -0.370907 15 H 0.490748 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343419 2 C 0.558330 3 C 0.167800 4 C 0.540566 5 C 0.149735 6 N 0.240151 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1017.1678 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.0579 Y= -3.4310 Z= -3.4145 Tot= 18.6954 Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.8014 YY= -27.2779 ZZ= -4.4843 XY= -5.0313 XZ= -12.0056 YZ= 12.7421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.7883 YY= -24.2910 ZZ= -1.4974 XY= -5.0313 XZ= -12.0056 YZ= 12.7421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8846 YYY= 8.6885 ZZZ= -31.8064 XYY= -46.6485 XXY= -10.6942 XXZ= -37.1366 XZZ= 3.4501 YZZ= -9.3646 YYZ= -13.0823 XYZ= 34.1433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.5298 YYYY= -129.2470 ZZZZ= -140.8103 XXXY= -29.1978 XXXZ= -110.6091 YYYX= -4.4470 YYYZ= -11.3303 ZZZX= -92.3317 ZZZY= 49.5304 XXYY= -129.4071 XXZZ= -16.2167 YYZZ= -27.4025 XXYZ= 89.3969 YYXZ= -18.3856 ZZXY= -49.7043 N-N= 2.326049985222D+02 E-N=-1.024299075939D+03 KE= 2.481697173409D+02 Exact polarizability: 74.678 0.650 43.744 -18.820 28.434 101.019 Approx polarizability: 169.029 -14.610 92.738-102.555 120.732 328.217 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:54:38 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.10450826D+00-1.34987463D+00-1.34337122D+00 Polarizability= 7.46775893D+01 6.49604463D-01 4.37442869D+01 -1.88199116D+01 2.84338834D+01 1.01018861D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001156773 -0.000469983 -0.001162352 2 6 -0.000740930 0.000312484 0.001175129 3 6 0.000340976 0.000456432 0.000222188 4 6 -0.000037079 -0.000360877 -0.000667091 5 6 -0.000329901 0.000408889 0.000880470 6 7 -0.001029099 0.000026576 0.000140722 7 1 -0.000267290 -0.000134267 0.000177368 8 1 -0.000549838 0.000094300 -0.000232918 9 1 -0.000617062 0.000071781 -0.000088081 10 1 -0.000485277 0.000054384 -0.000057549 11 1 -0.000618502 -0.000134621 -0.000010199 12 1 -0.000249954 -0.000088985 0.000184632 13 1 0.000046559 0.000037979 -0.000117325 14 1 0.000354928 -0.000614852 -0.000986334 15 1 -0.000753755 0.000340759 0.000541340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175129 RMS 0.000518923 Leave Link 716 at Sun Jun 1 18:54:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun Jun 1 18:54:41 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:54:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:54:45 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.0407703566 hartrees. Leave Link 303 at Sun Jun 1 18:54:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:54:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.707140078809 DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.707140078809 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 8.36D-04 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=6.14D-04 MaxDP=6.27D-03 OVMax= 2.01D-02 Cycle 2 Pass 1 IDiag 1: E= -249.706832473607 Delta-E= 0.000307605202 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.707140078809 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 4.61D-05 IDIUse=3 WtCom= 1.77D-01 WtEn= 8.23D-01 Coeff-Com: 0.740D+00 0.260D+00 Coeff-En: 0.756D+00 0.244D+00 Coeff: 0.753D+00 0.247D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=5.14D-03 DE= 3.08D-04 OVMax= 1.68D-02 Cycle 3 Pass 1 IDiag 1: E= -249.707238881881 Delta-E= -0.000406408274 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.707238881881 IErMin= 3 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 4.61D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.388D+00 0.155D+00 0.457D+00 Coeff-En: 0.000D+00 0.218D-01 0.978D+00 Coeff: 0.386D+00 0.154D+00 0.460D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=2.28D-03 DE=-4.06D-04 OVMax= 7.49D-03 Cycle 4 Pass 1 IDiag 1: E= -249.707239769843 Delta-E= -0.000000887962 Rises=F Damp=F DIIS: error= 6.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.707239769843 IErMin= 3 ErrMin= 5.44D-04 ErrMax= 6.58D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 Coeff-Com: 0.135D+00 0.350D-01 0.433D+00 0.398D+00 Coeff-En: 0.000D+00 0.000D+00 0.495D+00 0.505D+00 Coeff: 0.134D+00 0.347D-01 0.433D+00 0.398D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.33D-03 DE=-8.88D-07 OVMax= 3.89D-03 Cycle 5 Pass 1 IDiag 1: E= -249.707272209458 Delta-E= -0.000032439615 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.707272209458 IErMin= 5 ErrMin= 4.03D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-01 0.171D-02 0.145D+00 0.167D+00 0.650D+00 Coeff: 0.361D-01 0.171D-02 0.145D+00 0.167D+00 0.650D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.18D-04 DE=-3.24D-05 OVMax= 7.44D-04 Cycle 6 Pass 1 IDiag 1: E= -249.707272292630 Delta-E= -0.000000083172 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.707272292630 IErMin= 5 ErrMin= 4.03D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.975D-02 0.217D-01 0.212D-01 0.408D+00 0.558D+00 Coeff: 0.167D-03-0.975D-02 0.217D-01 0.212D-01 0.408D+00 0.558D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=9.15D-05 DE=-8.32D-08 OVMax= 2.64D-04 Cycle 7 Pass 1 IDiag 1: E= -249.707272526685 Delta-E= -0.000000234055 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.707272526685 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02-0.580D-02 0.455D-02-0.507D-02 0.965D-01 0.185D+00 Coeff-Com: 0.727D+00 Coeff: -0.143D-02-0.580D-02 0.455D-02-0.507D-02 0.965D-01 0.185D+00 Coeff: 0.727D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.07D-05 DE=-2.34D-07 OVMax= 9.93D-05 Cycle 8 Pass 1 IDiag 1: E= -249.707272541865 Delta-E= -0.000000015180 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.707272541865 IErMin= 8 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 8.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-04-0.399D-03-0.930D-03-0.308D-02-0.548D-01-0.459D-01 Coeff-Com: -0.984D-02 0.112D+01 Coeff: -0.530D-04-0.399D-03-0.930D-03-0.308D-02-0.548D-01-0.459D-01 Coeff: -0.984D-02 0.112D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=8.45D-06 DE=-1.52D-08 OVMax= 5.26D-05 Cycle 9 Pass 1 IDiag 1: E= -249.707272543579 Delta-E= -0.000000001714 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.707272543579 IErMin= 9 ErrMin= 9.10D-07 ErrMax= 9.10D-07 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 6.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03 0.159D-03-0.650D-03-0.907D-03-0.393D-01-0.398D-01 Coeff-Com: -0.836D-01 0.680D+00 0.484D+00 Coeff: 0.136D-03 0.159D-03-0.650D-03-0.907D-03-0.393D-01-0.398D-01 Coeff: -0.836D-01 0.680D+00 0.484D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=2.72D-06 DE=-1.71D-09 OVMax= 1.70D-05 Cycle 10 Pass 1 IDiag 1: E= -249.707272543687 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.707272543687 IErMin=10 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 6.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04 0.123D-03-0.712D-04 0.142D-03-0.734D-02-0.972D-02 Coeff-Com: -0.399D-01 0.509D-01 0.224D+00 0.782D+00 Coeff: 0.657D-04 0.123D-03-0.712D-04 0.142D-03-0.734D-02-0.972D-02 Coeff: -0.399D-01 0.509D-01 0.224D+00 0.782D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.49D-06 DE=-1.08D-10 OVMax= 1.14D-05 Cycle 11 Pass 1 IDiag 1: E= -249.707272543724 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.707272543724 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04 0.736D-04 0.153D-04 0.234D-03-0.947D-04-0.155D-02 Coeff-Com: -0.167D-01-0.409D-01 0.801D-01 0.486D+00 0.493D+00 Coeff: 0.287D-04 0.736D-04 0.153D-04 0.234D-03-0.947D-04-0.155D-02 Coeff: -0.167D-01-0.409D-01 0.801D-01 0.486D+00 0.493D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=3.65D-07 DE=-3.70D-11 OVMax= 2.66D-06 Cycle 12 Pass 1 IDiag 1: E= -249.707272543726 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.707272543726 IErMin=12 ErrMin= 8.56D-08 ErrMax= 8.56D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-05 0.120D-04-0.288D-04 0.521D-05 0.106D-02 0.115D-02 Coeff-Com: 0.486D-02-0.733D-02-0.343D-01-0.697D-01 0.308D-01 0.107D+01 Coeff: -0.768D-05 0.120D-04-0.288D-04 0.521D-05 0.106D-02 0.115D-02 Coeff: 0.486D-02-0.733D-02-0.343D-01-0.697D-01 0.308D-01 0.107D+01 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=2.56D-07 DE=-2.27D-12 OVMax= 1.77D-06 Cycle 13 Pass 1 IDiag 1: E= -249.707272543731 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.707272543731 IErMin=13 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 8.37D-15 BMatP= 3.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-05-0.147D-05-0.140D-04-0.198D-04 0.287D-03 0.316D-03 Coeff-Com: 0.272D-02 0.197D-02-0.168D-01-0.671D-01-0.431D-01 0.187D+00 Coeff-Com: 0.935D+00 Coeff: -0.465D-05-0.147D-05-0.140D-04-0.198D-04 0.287D-03 0.316D-03 Coeff: 0.272D-02 0.197D-02-0.168D-01-0.671D-01-0.431D-01 0.187D+00 Coeff: 0.935D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=9.88D-09 MaxDP=9.49D-08 DE=-4.55D-12 OVMax= 5.93D-07 SCF Done: E(RB+HF-LYP) = -249.707272544 A.U. after 13 cycles Convg = 0.9877D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481614248414D+02 PE=-1.023783336655D+03 EE= 2.938738689137D+02 Leave Link 502 at Sun Jun 1 18:55:07 2008, MaxMem= 62914560 cpu: 36.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.57656559D-01 Leave Link 801 at Sun Jun 1 18:55:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:55:10 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 18:55:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 18:56:02 2008, MaxMem= 62914560 cpu: 88.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.739900D+02 2 0.123727D+01 0.425065D+02 3 -0.190468D+02 0.295901D+02 0.100271D+03 Isotropic polarizability for W= 0.000000 72.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 18:56:14 2008, MaxMem= 62914560 cpu: 21.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.87736 -10.69994 -10.69843 -10.64315 -10.64276 Alpha occ. eigenvalues -- -10.62521 -1.44234 -1.23385 -1.21789 -1.07968 Alpha occ. eigenvalues -- -1.06405 -1.00155 -0.92422 -0.90341 -0.87635 Alpha occ. eigenvalues -- -0.87392 -0.84353 -0.79008 -0.78085 -0.71319 Alpha occ. eigenvalues -- -0.69089 -0.68519 Alpha virt. eigenvalues -- -0.62754 -0.46431 -0.44420 -0.29919 -0.24555 Alpha virt. eigenvalues -- -0.22527 -0.22049 -0.18314 -0.17895 -0.17224 Alpha virt. eigenvalues -- -0.16234 -0.13779 -0.13304 -0.10756 -0.07136 Alpha virt. eigenvalues -- -0.06877 -0.06288 -0.02606 -0.01743 -0.00306 Alpha virt. eigenvalues -- 0.00293 0.02503 0.04027 0.04690 0.05360 Alpha virt. eigenvalues -- 0.08824 0.09299 0.15392 0.17236 0.20560 Alpha virt. eigenvalues -- 0.22254 0.23491 0.25218 0.26934 0.42334 Alpha virt. eigenvalues -- 0.42816 0.46977 0.58427 0.65200 0.68390 Alpha virt. eigenvalues -- 0.71110 0.72531 0.74813 0.80103 0.81262 Alpha virt. eigenvalues -- 0.86150 0.97106 0.98260 1.05183 1.25371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145132 0.414840 -0.062685 -0.036465 -0.116371 0.420053 2 C 0.414840 4.939156 0.476971 -0.018602 -0.035072 -0.024310 3 C -0.062685 0.476971 4.953771 0.472433 -0.059659 -0.026853 4 C -0.036465 -0.018602 0.472433 4.938617 0.408733 -0.019924 5 C -0.116371 -0.035072 -0.059659 0.408733 5.136953 0.428980 6 N 0.420053 -0.024310 -0.026853 -0.019924 0.428980 6.364205 7 H 0.003360 -0.023678 0.331319 -0.023017 0.003343 0.000672 8 H 0.316763 -0.015625 0.002540 -0.000355 0.001897 -0.013158 9 H -0.022641 0.326895 -0.016421 0.001989 0.001283 0.001862 10 H 0.001369 0.001886 -0.017129 0.325402 -0.021384 0.001653 11 H 0.002115 -0.000304 0.002588 -0.014526 0.314906 -0.014485 12 H 0.006508 0.000428 0.000031 -0.000325 0.001917 -0.001543 13 H 0.002090 0.000133 0.000057 -0.000029 0.000447 -0.000540 14 H -0.034106 0.000397 0.000925 0.000050 -0.033820 0.011486 15 H -0.003329 -0.000312 0.000083 -0.000371 -0.003671 -0.057076 7 8 9 10 11 12 1 C 0.003360 0.316763 -0.022641 0.001369 0.002115 0.006508 2 C -0.023678 -0.015625 0.326895 0.001886 -0.000304 0.000428 3 C 0.331319 0.002540 -0.016421 -0.017129 0.002588 0.000031 4 C -0.023017 -0.000355 0.001989 0.325402 -0.014526 -0.000325 5 C 0.003343 0.001897 0.001283 -0.021384 0.314906 0.001917 6 N 0.000672 -0.013158 0.001862 0.001653 -0.014485 -0.001543 7 H 0.354403 -0.000027 -0.002048 -0.002047 -0.000027 0.000000 8 H -0.000027 0.346885 -0.000815 0.000002 -0.000076 -0.000541 9 H -0.002048 -0.000815 0.371321 -0.000056 0.000002 0.000018 10 H -0.002047 0.000002 -0.000056 0.358988 -0.000922 -0.000001 11 H -0.000027 -0.000076 0.000002 -0.000922 0.338453 0.000032 12 H 0.000000 -0.000541 0.000018 -0.000001 0.000032 0.706737 13 H 0.000000 -0.000138 0.000004 0.000000 0.000003 0.391109 14 H 0.000011 -0.004655 -0.000060 -0.000065 -0.004818 -0.000548 15 H 0.000000 -0.000800 -0.000001 -0.000001 -0.000768 -0.000072 13 14 15 1 C 0.002090 -0.034106 -0.003329 2 C 0.000133 0.000397 -0.000312 3 C 0.000057 0.000925 0.000083 4 C -0.000029 0.000050 -0.000371 5 C 0.000447 -0.033820 -0.003671 6 N -0.000540 0.011486 -0.057076 7 H 0.000000 0.000011 0.000000 8 H -0.000138 -0.004655 -0.000800 9 H 0.000004 -0.000060 -0.000001 10 H 0.000000 -0.000065 -0.000001 11 H 0.000003 -0.004818 -0.000768 12 H 0.391109 -0.000548 -0.000072 13 H 0.490966 -0.000104 -0.000019 14 H -0.000104 0.775799 0.258147 15 H -0.000019 0.258147 0.375938 Mulliken atomic charges: 1 1 C -0.036632 2 C -0.042803 3 C -0.057970 4 C -0.033611 5 C -0.028482 6 N -0.071022 7 H 0.357736 8 H 0.368103 9 H 0.338669 10 H 0.352304 11 H 0.377827 12 H -0.103749 13 H 0.116020 14 H 0.031358 15 H 0.432252 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447491 2 C 0.295866 3 C 0.299766 4 C 0.318693 5 C 0.349345 6 N 0.288840 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.033215 2 C 0.314947 3 C -0.060315 4 C 0.328358 5 C -0.078369 6 N 0.279667 7 H 0.231642 8 H 0.214068 9 H 0.208471 10 H 0.225600 11 H 0.233160 12 H -0.126323 13 H 0.124051 14 H -0.381128 15 H 0.519386 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.304903 2 C 0.523418 3 C 0.171327 4 C 0.553958 5 C 0.154792 6 N 0.291602 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1015.1703 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.7717 Y= -3.4215 Z= -3.5967 Tot= 19.4170 Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.2135 YY= -27.3439 ZZ= -4.1435 XY= -5.2095 XZ= -12.5390 YZ= 13.1288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.3048 YY= -25.2526 ZZ= -2.0522 XY= -5.2095 XZ= -12.5390 YZ= 13.1288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.1109 YYY= 8.5561 ZZZ= -33.2315 XYY= -45.8206 XXY= -11.2043 XXZ= -38.8477 XZZ= 6.0077 YZZ= -10.3800 YYZ= -13.1460 XYZ= 35.1285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.5554 YYYY= -129.9252 ZZZZ= -137.4720 XXXY= -31.0604 XXXZ= -115.9543 YYYX= -4.8981 YYYZ= -9.7924 ZZZX= -97.6303 ZZZY= 53.2336 XXYY= -126.6321 XXZZ= -8.0086 YYZZ= -27.3494 XXYZ= 92.6862 YYXZ= -19.4925 ZZXY= -51.8961 N-N= 2.320407703566D+02 E-N=-1.023783336364D+03 KE= 2.481614248414D+02 Exact polarizability: 73.990 1.237 42.506 -19.047 29.590 100.271 Approx polarizability: 164.322 -13.179 92.372 -98.330 121.545 326.323 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:56:16 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.38535111D+00-1.34612493D+00-1.41506690D+00 Polarizability= 7.39900116D+01 1.23726504D+00 4.25064808D+01 -1.90467572D+01 2.95901126D+01 1.00271202D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318261 0.000269009 0.000608387 2 6 0.000800247 0.000328781 -0.000869824 3 6 -0.000556510 -0.000365552 -0.000062029 4 6 0.000416245 -0.000300946 -0.000131572 5 6 0.000603941 0.000142904 -0.000033717 6 7 0.000113795 -0.000137112 -0.000242355 7 1 0.000350656 0.000062563 -0.000168916 8 1 0.000485923 -0.000037576 0.000190615 9 1 0.000575727 -0.000152820 0.000003459 10 1 0.000317524 0.000048871 0.000109161 11 1 0.000619749 0.000065996 0.000106317 12 1 -0.000619530 0.000160425 -0.000013156 13 1 0.000494372 -0.000153509 0.000025468 14 1 -0.000157281 0.000050786 0.000621614 15 1 0.000652855 0.000018181 -0.000143453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869824 RMS 0.000367942 Leave Link 716 at Sun Jun 1 18:56:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun Jun 1 18:56:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:56:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:56:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.3008105830 hartrees. Leave Link 303 at Sun Jun 1 18:56:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:56:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.695996401383 DIIS: error= 5.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.695996401383 IErMin= 1 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=4.80D-03 OVMax= 2.08D-02 Cycle 2 Pass 1 IDiag 1: E= -249.695792062613 Delta-E= 0.000204338770 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.695996401383 IErMin= 1 ErrMin= 5.24D-04 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 2.72D-05 IDIUse=3 WtCom= 1.82D-01 WtEn= 8.18D-01 Coeff-Com: 0.751D+00 0.249D+00 Coeff-En: 0.778D+00 0.222D+00 Coeff: 0.773D+00 0.227D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=3.57D-03 DE= 2.04D-04 OVMax= 1.68D-02 Cycle 3 Pass 1 IDiag 1: E= -249.696056981835 Delta-E= -0.000264919222 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.696056981835 IErMin= 3 ErrMin= 3.28D-04 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.322D+00 0.150D+00 0.527D+00 Coeff-En: 0.000D+00 0.296D-01 0.970D+00 Coeff: 0.321D+00 0.150D+00 0.529D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=1.85D-03 DE=-2.65D-04 OVMax= 4.94D-03 Cycle 4 Pass 1 IDiag 1: E= -249.696062907124 Delta-E= -0.000005925289 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.696062907124 IErMin= 4 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 7.20D-06 BMatP= 1.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.121D+00 0.604D-01 0.417D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.410D+00 0.590D+00 Coeff: 0.120D+00 0.603D-01 0.417D+00 0.403D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.33D-05 MaxDP=8.64D-04 DE=-5.93D-06 OVMax= 1.96D-03 Cycle 5 Pass 1 IDiag 1: E= -249.696072155397 Delta-E= -0.000009248273 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.696072155397 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 7.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-01 0.112D-01 0.137D+00 0.189D+00 0.633D+00 Coeff: 0.290D-01 0.112D-01 0.137D+00 0.189D+00 0.633D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.32D-04 DE=-9.25D-06 OVMax= 8.10D-04 Cycle 6 Pass 1 IDiag 1: E= -249.696072261036 Delta-E= -0.000000105639 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.696072261036 IErMin= 5 ErrMin= 3.99D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02-0.103D-01 0.246D-01 0.427D-01 0.405D+00 0.540D+00 Coeff: -0.170D-02-0.103D-01 0.246D-01 0.427D-01 0.405D+00 0.540D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=4.91D-05 DE=-1.06D-07 OVMax= 3.16D-04 Cycle 7 Pass 1 IDiag 1: E= -249.696072444108 Delta-E= -0.000000183072 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.696072444108 IErMin= 7 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02-0.750D-02 0.978D-03-0.617D-02 0.558D-01 0.133D+00 Coeff-Com: 0.826D+00 Coeff: -0.243D-02-0.750D-02 0.978D-03-0.617D-02 0.558D-01 0.133D+00 Coeff: 0.826D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=2.48D-05 DE=-1.83D-07 OVMax= 1.86D-04 Cycle 8 Pass 1 IDiag 1: E= -249.696072461930 Delta-E= -0.000000017822 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.696072461930 IErMin= 8 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-05-0.631D-03-0.341D-02-0.845D-02-0.705D-01-0.655D-01 Coeff-Com: 0.144D+00 0.100D+01 Coeff: 0.794D-05-0.631D-03-0.341D-02-0.845D-02-0.705D-01-0.655D-01 Coeff: 0.144D+00 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.53D-05 DE=-1.78D-08 OVMax= 1.21D-04 Cycle 9 Pass 1 IDiag 1: E= -249.696072464368 Delta-E= -0.000000002439 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.696072464368 IErMin= 9 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03 0.665D-03-0.221D-02-0.366D-02-0.518D-01-0.579D-01 Coeff-Com: -0.354D-01 0.698D+00 0.452D+00 Coeff: 0.411D-03 0.665D-03-0.221D-02-0.366D-02-0.518D-01-0.579D-01 Coeff: -0.354D-01 0.698D+00 0.452D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=3.93D-06 DE=-2.44D-09 OVMax= 2.82D-05 Cycle 10 Pass 1 IDiag 1: E= -249.696072464753 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.696072464753 IErMin=10 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 1.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-04 0.244D-03-0.493D-03-0.328D-03-0.871D-02-0.120D-01 Coeff-Com: -0.284D-01 0.850D-01 0.131D+00 0.833D+00 Coeff: 0.928D-04 0.244D-03-0.493D-03-0.328D-03-0.871D-02-0.120D-01 Coeff: -0.284D-01 0.850D-01 0.131D+00 0.833D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.49D-06 DE=-3.84D-10 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: E= -249.696072464772 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.696072464772 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 3.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04 0.126D-03-0.135D-03 0.190D-03-0.241D-03-0.184D-02 Coeff-Com: -0.141D-01-0.136D-01 0.290D-01 0.491D+00 0.509D+00 Coeff: 0.213D-04 0.126D-03-0.135D-03 0.190D-03-0.241D-03-0.184D-02 Coeff: -0.141D-01-0.136D-01 0.290D-01 0.491D+00 0.509D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=3.40D-07 DE=-1.93D-11 OVMax= 1.74D-06 Cycle 12 Pass 1 IDiag 1: E= -249.696072464776 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.696072464776 IErMin=12 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 6.33D-13 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-05 0.327D-04-0.111D-04 0.904D-04 0.115D-02 0.116D-02 Coeff-Com: 0.240D-02-0.124D-01-0.187D-01-0.206D-01 0.695D-01 0.977D+00 Coeff: -0.501D-05 0.327D-04-0.111D-04 0.904D-04 0.115D-02 0.116D-02 Coeff: 0.240D-02-0.124D-01-0.187D-01-0.206D-01 0.695D-01 0.977D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.26D-07 DE=-4.15D-12 OVMax= 7.20D-07 Cycle 13 Pass 1 IDiag 1: E= -249.696072464779 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.696072464779 IErMin=13 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 2.74D-14 BMatP= 6.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.438D-05-0.129D-04-0.365D-05 0.714D-04 0.124D-03 Coeff-Com: 0.141D-02 0.361D-03-0.546D-02-0.409D-01-0.287D-01 0.114D+00 Coeff-Com: 0.959D+00 Coeff: -0.275D-05 0.438D-05-0.129D-04-0.365D-05 0.714D-04 0.124D-03 Coeff: 0.141D-02 0.361D-03-0.546D-02-0.409D-01-0.287D-01 0.114D+00 Coeff: 0.959D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=3.48D-08 DE=-2.90D-12 OVMax= 2.18D-07 SCF Done: E(RB+HF-LYP) = -249.696072465 A.U. after 13 cycles Convg = 0.4590D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481619584934D+02 PE=-1.024029706282D+03 EE= 2.938708647408D+02 Leave Link 502 at Sun Jun 1 18:56:45 2008, MaxMem= 62914560 cpu: 36.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59047903D-01 Leave Link 801 at Sun Jun 1 18:56:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:56:48 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 18:56:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 18:57:34 2008, MaxMem= 62914560 cpu: 88.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.741154D+02 2 0.139594D+01 0.420327D+02 3 -0.193698D+02 0.297341D+02 0.999442D+02 Isotropic polarizability for W= 0.000000 72.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 18:57:47 2008, MaxMem= 62914560 cpu: 22.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88291 -10.70498 -10.70463 -10.64938 -10.64758 Alpha occ. eigenvalues -- -10.63066 -1.44793 -1.23935 -1.22348 -1.08522 Alpha occ. eigenvalues -- -1.06959 -1.00714 -0.92976 -0.90895 -0.88199 Alpha occ. eigenvalues -- -0.87937 -0.84913 -0.79560 -0.78633 -0.71868 Alpha occ. eigenvalues -- -0.69886 -0.69221 Alpha virt. eigenvalues -- -0.63316 -0.46984 -0.44976 -0.30470 -0.25095 Alpha virt. eigenvalues -- -0.23116 -0.22596 -0.18852 -0.18499 -0.17993 Alpha virt. eigenvalues -- -0.16794 -0.14364 -0.13863 -0.11295 -0.07713 Alpha virt. eigenvalues -- -0.07444 -0.06832 -0.03174 -0.02270 -0.00880 Alpha virt. eigenvalues -- -0.00223 0.01887 0.03507 0.04125 0.04819 Alpha virt. eigenvalues -- 0.08239 0.08816 0.14832 0.16691 0.19993 Alpha virt. eigenvalues -- 0.21666 0.22923 0.24681 0.26379 0.41782 Alpha virt. eigenvalues -- 0.42181 0.46108 0.57857 0.64641 0.67839 Alpha virt. eigenvalues -- 0.70566 0.71979 0.74262 0.79522 0.80729 Alpha virt. eigenvalues -- 0.85588 0.96551 0.97336 1.04657 1.24800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140837 0.412544 -0.061525 -0.036658 -0.116337 0.420012 2 C 0.412544 4.934111 0.476006 -0.018508 -0.034922 -0.023046 3 C -0.061525 0.476006 4.953629 0.473449 -0.060713 -0.026886 4 C -0.036658 -0.018508 0.473449 4.943431 0.410732 -0.021094 5 C -0.116337 -0.034922 -0.060713 0.410732 5.141347 0.428778 6 N 0.420012 -0.023046 -0.026886 -0.021094 0.428778 6.364545 7 H 0.003429 -0.022769 0.331294 -0.023900 0.003271 0.000671 8 H 0.315835 -0.014833 0.002555 -0.000335 0.001891 -0.013146 9 H -0.021995 0.326262 -0.016585 0.002001 0.001284 0.001759 10 H 0.001365 0.001871 -0.017018 0.326044 -0.021955 0.001764 11 H 0.002134 -0.000333 0.002591 -0.015171 0.315905 -0.014611 12 H 0.006044 0.000371 0.000027 -0.000300 0.001947 -0.001437 13 H 0.001924 0.000117 0.000055 -0.000024 0.000453 -0.000530 14 H -0.033372 0.000216 0.000921 0.000241 -0.034510 0.011487 15 H -0.003196 -0.000335 0.000083 -0.000348 -0.003792 -0.057178 7 8 9 10 11 12 1 C 0.003429 0.315835 -0.021995 0.001365 0.002134 0.006044 2 C -0.022769 -0.014833 0.326262 0.001871 -0.000333 0.000371 3 C 0.331294 0.002555 -0.016585 -0.017018 0.002591 0.000027 4 C -0.023900 -0.000335 0.002001 0.326044 -0.015171 -0.000300 5 C 0.003271 0.001891 0.001284 -0.021955 0.315905 0.001947 6 N 0.000671 -0.013146 0.001759 0.001764 -0.014611 -0.001437 7 H 0.354078 -0.000026 -0.002049 -0.002047 -0.000028 0.000000 8 H -0.000026 0.340571 -0.000828 0.000002 -0.000076 -0.000480 9 H -0.002049 -0.000828 0.363059 -0.000056 0.000002 0.000016 10 H -0.002047 0.000002 -0.000056 0.366723 -0.000895 -0.000001 11 H -0.000028 -0.000076 0.000002 -0.000895 0.344700 0.000032 12 H 0.000000 -0.000480 0.000016 -0.000001 0.000032 0.708599 13 H 0.000000 -0.000116 0.000003 0.000000 0.000003 0.391249 14 H 0.000011 -0.004774 -0.000061 -0.000063 -0.004706 -0.000514 15 H 0.000000 -0.000823 -0.000001 -0.000001 -0.000747 -0.000059 13 14 15 1 C 0.001924 -0.033372 -0.003196 2 C 0.000117 0.000216 -0.000335 3 C 0.000055 0.000921 0.000083 4 C -0.000024 0.000241 -0.000348 5 C 0.000453 -0.034510 -0.003792 6 N -0.000530 0.011487 -0.057178 7 H 0.000000 0.000011 0.000000 8 H -0.000116 -0.004774 -0.000823 9 H 0.000003 -0.000061 -0.000001 10 H 0.000000 -0.000063 -0.000001 11 H 0.000003 -0.004706 -0.000747 12 H 0.391249 -0.000514 -0.000059 13 H 0.490038 -0.000100 -0.000017 14 H -0.000100 0.775558 0.258290 15 H -0.000017 0.258290 0.376555 Mulliken atomic charges: 1 1 C -0.031040 2 C -0.036753 3 C -0.057882 4 C -0.039560 5 C -0.033378 6 N -0.071089 7 H 0.358063 8 H 0.374583 9 H 0.347189 10 H 0.344267 11 H 0.371201 12 H -0.105493 13 H 0.116947 14 H 0.031377 15 H 0.431569 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.460490 2 C 0.310436 3 C 0.300181 4 C 0.304706 5 C 0.337823 6 N 0.286364 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.041323 2 C 0.323421 3 C -0.061975 4 C 0.323316 5 C -0.073447 6 N 0.279068 7 H 0.232189 8 H 0.222465 9 H 0.218273 10 H 0.216093 11 H 0.224870 12 H -0.122851 13 H 0.120582 14 H -0.379799 15 H 0.519119 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301724 2 C 0.541694 3 C 0.170214 4 C 0.539409 5 C 0.151423 6 N 0.295537 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1016.0753 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.4097 Y= -3.6308 Z= -3.6470 Tot= 19.1154 Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.9972 YY= -27.2920 ZZ= -4.1965 XY= -5.4938 XZ= -12.7012 YZ= 13.0766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4943 YY= -24.7949 ZZ= -1.6994 XY= -5.4938 XZ= -12.7012 YZ= 13.0766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4074 YYY= 8.0063 ZZZ= -33.4067 XYY= -46.1582 XXY= -12.0128 XXZ= -39.2551 XZZ= 5.3638 YZZ= -10.7107 YYZ= -13.2968 XYZ= 34.9263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.5244 YYYY= -129.6651 ZZZZ= -137.9330 XXXY= -33.3791 XXXZ= -117.2106 YYYX= -5.6421 YYYZ= -9.8687 ZZZX= -98.0973 ZZZY= 53.0305 XXYY= -127.7666 XXZZ= -10.0669 YYZZ= -27.4058 XXYZ= 91.9571 YYXZ= -19.8113 ZZXY= -52.3864 N-N= 2.323008105830D+02 E-N=-1.024029707361D+03 KE= 2.481619584934D+02 Exact polarizability: 74.115 1.396 42.033 -19.370 29.734 99.944 Approx polarizability: 166.480 -13.321 90.978-100.651 119.959 325.060 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:57:48 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.24291504D+00-1.42847848D+00-1.43483356D+00 Polarizability= 7.41153849D+01 1.39593898D+00 4.20326978D+01 -1.93697615D+01 2.97340995D+01 9.99442276D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449221 -0.000584621 -0.000166246 2 6 -0.000022173 0.000229910 -0.000146731 3 6 0.000358002 0.000162741 0.000104588 4 6 0.000169247 -0.000885658 -0.000834715 5 6 0.000366682 0.000149722 0.001170573 6 7 -0.000689893 -0.000150902 -0.000542046 7 1 0.000134227 -0.000508978 -0.000011787 8 1 -0.000149263 -0.000447648 -0.000015889 9 1 -0.000041871 -0.000393725 -0.000051279 10 1 -0.000235704 -0.000255804 -0.000108315 11 1 -0.000084194 -0.000333903 0.000079006 12 1 -0.000509065 0.000340794 -0.000031838 13 1 0.000370519 -0.000329746 0.000027088 14 1 -0.000202015 -0.000156277 0.000595803 15 1 0.000086281 -0.000615357 -0.000068212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170573 RMS 0.000394186 Leave Link 716 at Sun Jun 1 18:57:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun Jun 1 18:57:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:57:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:57:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.3449582958 hartrees. Leave Link 303 at Sun Jun 1 18:58:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:58:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.690900667079 DIIS: error= 5.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.690900667079 IErMin= 1 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=5.01D-03 OVMax= 1.99D-02 Cycle 2 Pass 1 IDiag 1: E= -249.690667024968 Delta-E= 0.000233642111 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.690900667079 IErMin= 1 ErrMin= 5.24D-04 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.72D-05 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: 0.765D+00 0.235D+00 Coeff-En: 0.791D+00 0.209D+00 Coeff: 0.787D+00 0.213D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.38D-04 MaxDP=3.68D-03 DE= 2.34D-04 OVMax= 1.81D-02 Cycle 3 Pass 1 IDiag 1: E= -249.690963248353 Delta-E= -0.000296223385 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.690963248353 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.330D+00 0.135D+00 0.535D+00 Coeff-En: 0.000D+00 0.906D-02 0.991D+00 Coeff: 0.329D+00 0.135D+00 0.536D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.88D-03 DE=-2.96D-04 OVMax= 4.47D-03 Cycle 4 Pass 1 IDiag 1: E= -249.690968252117 Delta-E= -0.000005003763 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.690968252117 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 EMaxC= 1.00D-01 BMatC= 7.46D-06 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.124D+00 0.498D-01 0.423D+00 0.404D+00 Coeff-En: 0.000D+00 0.000D+00 0.422D+00 0.578D+00 Coeff: 0.124D+00 0.496D-01 0.423D+00 0.404D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=8.82D-04 DE=-5.00D-06 OVMax= 2.42D-03 Cycle 5 Pass 1 IDiag 1: E= -249.690977953660 Delta-E= -0.000009701543 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.690977953660 IErMin= 5 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 7.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-01 0.770D-02 0.142D+00 0.191D+00 0.629D+00 Coeff: 0.312D-01 0.770D-02 0.142D+00 0.191D+00 0.629D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.42D-04 DE=-9.70D-06 OVMax= 9.67D-04 Cycle 6 Pass 1 IDiag 1: E= -249.690978140874 Delta-E= -0.000000187213 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.690978140874 IErMin= 5 ErrMin= 4.05D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02-0.122D-01 0.202D-01 0.360D-01 0.403D+00 0.555D+00 Coeff: -0.222D-02-0.122D-01 0.202D-01 0.360D-01 0.403D+00 0.555D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=6.27D-05 DE=-1.87D-07 OVMax= 4.49D-04 Cycle 7 Pass 1 IDiag 1: E= -249.690978400095 Delta-E= -0.000000259222 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.690978400095 IErMin= 7 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02-0.781D-02-0.697D-02-0.192D-01 0.362D-02 0.790D-01 Coeff-Com: 0.954D+00 Coeff: -0.307D-02-0.781D-02-0.697D-02-0.192D-01 0.362D-02 0.790D-01 Coeff: 0.954D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=6.23D-05 DE=-2.59D-07 OVMax= 4.73D-04 Cycle 8 Pass 1 IDiag 1: E= -249.690978453730 Delta-E= -0.000000053635 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.690978453730 IErMin= 8 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03 0.182D-02-0.760D-02-0.123D-01-0.122D+00-0.139D+00 Coeff-Com: 0.977D-01 0.118D+01 Coeff: 0.668D-03 0.182D-02-0.760D-02-0.123D-01-0.122D+00-0.139D+00 Coeff: 0.977D-01 0.118D+01 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=5.39D-05 DE=-5.36D-08 OVMax= 4.28D-04 Cycle 9 Pass 1 IDiag 1: E= -249.690978466927 Delta-E= -0.000000013197 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.690978466927 IErMin= 9 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-03 0.201D-02-0.430D-02-0.501D-02-0.720D-01-0.900D-01 Coeff-Com: -0.354D-01 0.770D+00 0.434D+00 Coeff: 0.751D-03 0.201D-02-0.430D-02-0.501D-02-0.720D-01-0.900D-01 Coeff: -0.354D-01 0.770D+00 0.434D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=5.88D-06 DE=-1.32D-08 OVMax= 5.17D-05 Cycle 10 Pass 1 IDiag 1: E= -249.690978467729 Delta-E= -0.000000000801 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.690978467729 IErMin=10 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-04 0.469D-03-0.551D-03 0.330D-03-0.188D-03-0.622D-02 Coeff-Com: -0.348D-01 0.219D-01 0.139D+00 0.880D+00 Coeff: 0.693D-04 0.469D-03-0.551D-03 0.330D-03-0.188D-03-0.622D-02 Coeff: -0.348D-01 0.219D-01 0.139D+00 0.880D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=4.17D-06 DE=-8.01D-10 OVMax= 3.11D-05 Cycle 11 Pass 1 IDiag 1: E= -249.690978467814 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.690978467814 IErMin=10 ErrMin= 3.67D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.213D-03-0.895D-04 0.551D-03 0.544D-02 0.292D-02 Coeff-Com: -0.161D-01-0.441D-01 0.229D-01 0.437D+00 0.592D+00 Coeff: -0.112D-04 0.213D-03-0.895D-04 0.551D-03 0.544D-02 0.292D-02 Coeff: -0.161D-01-0.441D-01 0.229D-01 0.437D+00 0.592D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=7.88D-07 DE=-8.49D-11 OVMax= 6.32D-06 Cycle 12 Pass 1 IDiag 1: E= -249.690978467836 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.690978467836 IErMin=12 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-04 0.178D-04 0.486D-04 0.108D-03 0.279D-02 0.312D-02 Coeff-Com: 0.583D-02-0.250D-01-0.428D-01-0.837D-01 0.262D+00 0.878D+00 Coeff: -0.242D-04 0.178D-04 0.486D-04 0.108D-03 0.279D-02 0.312D-02 Coeff: 0.583D-02-0.250D-01-0.428D-01-0.837D-01 0.262D+00 0.878D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=3.66D-07 DE=-2.21D-11 OVMax= 1.91D-06 Cycle 13 Pass 1 IDiag 1: E= -249.690978467838 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.690978467838 IErMin=13 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-05 0.169D-05-0.489D-05-0.274D-04 0.316D-03 0.411D-03 Coeff-Com: 0.251D-02-0.325D-02-0.145D-01-0.539D-01 0.517D-01 0.248D+00 Coeff-Com: 0.769D+00 Coeff: -0.823D-05 0.169D-05-0.489D-05-0.274D-04 0.316D-03 0.411D-03 Coeff: 0.251D-02-0.325D-02-0.145D-01-0.539D-01 0.517D-01 0.248D+00 Coeff: 0.769D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.02D-07 DE=-2.50D-12 OVMax= 8.00D-07 Cycle 14 Pass 1 IDiag 1: E= -249.690978467839 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -249.690978467839 IErMin=14 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 8.02D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-05-0.428D-05-0.570D-05-0.331D-04-0.165D-03-0.149D-03 Coeff-Com: 0.784D-03 0.148D-02-0.326D-02-0.240D-01-0.565D-02 0.209D-01 Coeff-Com: 0.478D+00 0.533D+00 Coeff: -0.212D-05-0.428D-05-0.570D-05-0.331D-04-0.165D-03-0.149D-03 Coeff: 0.784D-03 0.148D-02-0.326D-02-0.240D-01-0.565D-02 0.209D-01 Coeff: 0.478D+00 0.533D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=2.61D-08 DE=-3.98D-13 OVMax= 1.65D-07 SCF Done: E(RB+HF-LYP) = -249.690978468 A.U. after 14 cycles Convg = 0.2851D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481692094918D+02 PE=-1.024054381588D+03 EE= 2.938492353321D+02 Leave Link 502 at Sun Jun 1 18:58:23 2008, MaxMem= 62914560 cpu: 39.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.49348703D-01 Leave Link 801 at Sun Jun 1 18:58:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:58:26 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 18:58:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 18:59:12 2008, MaxMem= 62914560 cpu: 88.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 1.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.747802D+02 2 -0.330945D-02 0.452509D+02 3 -0.180751D+02 0.274541D+02 0.102030D+03 Isotropic polarizability for W= 0.000000 74.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 18:59:24 2008, MaxMem= 62914560 cpu: 21.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88424 -10.70792 -10.70736 -10.65132 -10.64985 Alpha occ. eigenvalues -- -10.63193 -1.45013 -1.24116 -1.22592 -1.08718 Alpha occ. eigenvalues -- -1.07141 -1.00946 -0.93198 -0.91083 -0.88424 Alpha occ. eigenvalues -- -0.88088 -0.85143 -0.79726 -0.78744 -0.72009 Alpha occ. eigenvalues -- -0.69691 -0.68503 Alpha virt. eigenvalues -- -0.63568 -0.47181 -0.45184 -0.30638 -0.25379 Alpha virt. eigenvalues -- -0.23273 -0.22873 -0.18876 -0.18648 -0.17400 Alpha virt. eigenvalues -- -0.16971 -0.14348 -0.14067 -0.11519 -0.07816 Alpha virt. eigenvalues -- -0.07565 -0.06981 -0.03332 -0.02457 -0.01009 Alpha virt. eigenvalues -- -0.00561 0.01792 0.03299 0.04216 0.04686 Alpha virt. eigenvalues -- 0.08151 0.08695 0.14747 0.16532 0.19807 Alpha virt. eigenvalues -- 0.21537 0.22844 0.24616 0.26166 0.41538 Alpha virt. eigenvalues -- 0.41998 0.46987 0.57659 0.64377 0.67718 Alpha virt. eigenvalues -- 0.70421 0.71894 0.73952 0.79364 0.80653 Alpha virt. eigenvalues -- 0.85507 0.96386 0.98457 1.04555 1.24654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147938 0.410920 -0.062407 -0.036309 -0.116649 0.421551 2 C 0.410920 4.944994 0.474801 -0.017667 -0.035250 -0.024338 3 C -0.062407 0.474801 4.953680 0.472584 -0.059738 -0.026732 4 C -0.036309 -0.017667 0.472584 4.935393 0.407185 -0.020673 5 C -0.116649 -0.035250 -0.059738 0.407185 5.140582 0.426090 6 N 0.421551 -0.024338 -0.026732 -0.020673 0.426090 6.375005 7 H 0.003340 -0.023493 0.330797 -0.022841 0.003269 0.000664 8 H 0.316858 -0.015897 0.002510 -0.000352 0.001829 -0.013368 9 H -0.022262 0.326362 -0.016502 0.001935 0.001305 0.001807 10 H 0.001352 0.001923 -0.016460 0.324777 -0.021996 0.001715 11 H 0.002045 -0.000310 0.002646 -0.014217 0.315295 -0.014896 12 H 0.006937 0.000498 0.000027 -0.000346 0.001908 -0.001493 13 H 0.002162 0.000151 0.000055 -0.000031 0.000435 -0.000503 14 H -0.034024 0.000055 0.000928 0.000300 -0.032473 0.008144 15 H -0.003680 -0.000383 0.000085 -0.000333 -0.003257 -0.059874 7 8 9 10 11 12 1 C 0.003340 0.316858 -0.022262 0.001352 0.002045 0.006937 2 C -0.023493 -0.015897 0.326362 0.001923 -0.000310 0.000498 3 C 0.330797 0.002510 -0.016502 -0.016460 0.002646 0.000027 4 C -0.022841 -0.000352 0.001935 0.324777 -0.014217 -0.000346 5 C 0.003269 0.001829 0.001305 -0.021996 0.315295 0.001908 6 N 0.000664 -0.013368 0.001807 0.001715 -0.014896 -0.001493 7 H 0.348553 -0.000025 -0.002078 -0.002021 -0.000028 0.000000 8 H -0.000025 0.343334 -0.000835 0.000002 -0.000077 -0.000568 9 H -0.002078 -0.000835 0.363822 -0.000055 0.000002 0.000018 10 H -0.002021 0.000002 -0.000055 0.361466 -0.000898 -0.000002 11 H -0.000028 -0.000077 0.000002 -0.000898 0.345549 0.000032 12 H 0.000000 -0.000568 0.000018 -0.000002 0.000032 0.718598 13 H 0.000000 -0.000141 0.000004 0.000000 0.000003 0.389433 14 H 0.000011 -0.004531 -0.000059 -0.000064 -0.004776 -0.000676 15 H 0.000000 -0.000781 -0.000001 -0.000001 -0.000795 -0.000130 13 14 15 1 C 0.002162 -0.034024 -0.003680 2 C 0.000151 0.000055 -0.000383 3 C 0.000055 0.000928 0.000085 4 C -0.000031 0.000300 -0.000333 5 C 0.000435 -0.032473 -0.003257 6 N -0.000503 0.008144 -0.059874 7 H 0.000000 0.000011 0.000000 8 H -0.000141 -0.004531 -0.000781 9 H 0.000004 -0.000059 -0.000001 10 H 0.000000 -0.000064 -0.000001 11 H 0.000003 -0.004776 -0.000795 12 H 0.389433 -0.000676 -0.000130 13 H 0.479977 -0.000118 -0.000026 14 H -0.000118 0.772233 0.262451 15 H -0.000026 0.262451 0.389360 Mulliken atomic charges: 1 1 C -0.037773 2 C -0.042366 3 C -0.056275 4 C -0.029403 5 C -0.028535 6 N -0.073100 7 H 0.363851 8 H 0.372043 9 H 0.346541 10 H 0.350263 11 H 0.370426 12 H -0.114236 13 H 0.128599 14 H 0.032601 15 H 0.417365 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.462869 2 C 0.304174 3 C 0.307576 4 C 0.320860 5 C 0.341890 6 N 0.262631 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.013980 2 C 0.326775 3 C -0.071767 4 C 0.327940 5 C -0.078680 6 N 0.272343 7 H 0.240054 8 H 0.209048 9 H 0.214289 10 H 0.225796 11 H 0.230087 12 H -0.163547 13 H 0.165693 14 H -0.373316 15 H 0.489267 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360761 2 C 0.541064 3 C 0.168287 4 C 0.553736 5 C 0.151407 6 N 0.224747 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1016.2556 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.4184 Y= -3.2159 Z= -3.3688 Tot= 18.9981 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.0114 YY= -27.3247 ZZ= -4.4204 XY= -4.7398 XZ= -11.8428 YZ= 12.7796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5893 YY= -24.7468 ZZ= -1.8425 XY= -4.7398 XZ= -11.8428 YZ= 12.7796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5658 YYY= 9.2608 ZZZ= -31.6693 XYY= -46.3096 XXY= -9.8717 XXZ= -36.7160 XZZ= 4.0937 YZZ= -8.9938 YYZ= -12.9511 XYZ= 34.3266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.6245 YYYY= -129.4768 ZZZZ= -140.2463 XXXY= -26.8460 XXXZ= -109.2988 YYYX= -3.6786 YYYZ= -11.3118 ZZZX= -91.8648 ZZZY= 49.6131 XXYY= -128.2791 XXZZ= -14.1861 YYZZ= -27.2956 XXYZ= 90.0873 YYXZ= -18.0754 ZZXY= -49.1625 N-N= 2.323449582958D+02 E-N=-1.024054381466D+03 KE= 2.481692094918D+02 Exact polarizability: 74.780 -0.003 45.251 -18.075 27.454 102.030 Approx polarizability: 167.034 -14.901 94.887 -99.954 122.166 329.416 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 18:59:26 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.24636593D+00-1.26523044D+00-1.32537724D+00 Polarizability= 7.47802009D+01-3.30945293D-03 4.52508785D+01 -1.80750995D+01 2.74541050D+01 1.02029924D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344726 0.000430910 -0.000359958 2 6 0.000107844 0.000413732 0.000453154 3 6 -0.000628559 -0.000099728 0.000041855 4 6 0.000231767 0.000237510 0.000018532 5 6 -0.000092157 0.000411980 -0.000336967 6 7 -0.000180883 0.000039136 0.000450508 7 1 -0.000049709 0.000450144 0.000009927 8 1 0.000103866 0.000493833 -0.000014766 9 1 0.000041636 0.000306097 -0.000031060 10 1 0.000064562 0.000352822 0.000164901 11 1 0.000052379 0.000269756 0.000015887 12 1 -0.000342607 -0.000315380 0.000232803 13 1 0.000143089 0.000263596 -0.000143287 14 1 0.000410453 -0.000423921 -0.000972654 15 1 -0.000206406 0.000948964 0.000471125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972654 RMS 0.000349521 Leave Link 716 at Sun Jun 1 18:59:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun Jun 1 18:59:29 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 18:59:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 18:59:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.3191380117 hartrees. Leave Link 303 at Sun Jun 1 18:59:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 18:59:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.696054687635 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.696054687635 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.51D-04 MaxDP=7.68D-03 OVMax= 4.99D-02 Cycle 2 Pass 1 IDiag 1: E= -249.695881956047 Delta-E= 0.000172731588 Rises=F Damp=T DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.696054687635 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 5.21D-05 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: 0.651D+00 0.349D+00 Coeff-En: 0.689D+00 0.311D+00 Coeff: 0.682D+00 0.318D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=2.54D-03 DE= 1.73D-04 OVMax= 2.88D-02 Cycle 3 Pass 1 IDiag 1: E= -249.696159554467 Delta-E= -0.000277598420 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.696159554467 IErMin= 3 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.410D+00-0.112D+00 0.702D+00 Coeff-En: 0.314D+00 0.000D+00 0.686D+00 Coeff: 0.409D+00-0.111D+00 0.702D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.43D-03 DE=-2.78D-04 OVMax= 6.21D-03 Cycle 4 Pass 1 IDiag 1: E= -249.696229268470 Delta-E= -0.000069714002 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.696229268470 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.189D+00-0.152D+00 0.437D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.151D+00 0.436D+00 0.527D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=6.22D-04 DE=-6.97D-05 OVMax= 9.96D-04 Cycle 5 Pass 1 IDiag 1: E= -249.696233937131 Delta-E= -0.000004668662 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.696233937131 IErMin= 5 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-01-0.809D-01 0.162D+00 0.261D+00 0.591D+00 Coeff: 0.670D-01-0.809D-01 0.162D+00 0.261D+00 0.591D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.10D-04 DE=-4.67D-06 OVMax= 4.96D-04 Cycle 6 Pass 1 IDiag 1: E= -249.696234226761 Delta-E= -0.000000289630 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.696234226761 IErMin= 6 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-01-0.405D-01 0.463D-01 0.869D-01 0.425D+00 0.461D+00 Coeff: 0.209D-01-0.405D-01 0.463D-01 0.869D-01 0.425D+00 0.461D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=9.67D-05 DE=-2.90D-07 OVMax= 3.99D-04 Cycle 7 Pass 1 IDiag 1: E= -249.696234504290 Delta-E= -0.000000277529 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.696234504290 IErMin= 7 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-02-0.129D-01 0.459D-02-0.472D-02 0.603D-01 0.142D+00 Coeff-Com: 0.806D+00 Coeff: 0.442D-02-0.129D-01 0.459D-02-0.472D-02 0.603D-01 0.142D+00 Coeff: 0.806D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=4.73D-05 DE=-2.78D-07 OVMax= 3.91D-04 Cycle 8 Pass 1 IDiag 1: E= -249.696234554067 Delta-E= -0.000000049776 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.696234554067 IErMin= 8 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03-0.584D-03-0.416D-02-0.189D-01-0.566D-01-0.149D-01 Coeff-Com: 0.372D+00 0.723D+00 Coeff: -0.551D-03-0.584D-03-0.416D-02-0.189D-01-0.566D-01-0.149D-01 Coeff: 0.372D+00 0.723D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=3.14D-05 DE=-4.98D-08 OVMax= 2.60D-04 Cycle 9 Pass 1 IDiag 1: E= -249.696234565506 Delta-E= -0.000000011440 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.696234565506 IErMin= 9 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.548D-02-0.358D-02-0.824D-02-0.661D-01-0.743D-01 Coeff-Com: -0.136D+00 0.567D+00 0.718D+00 Coeff: -0.209D-02 0.548D-02-0.358D-02-0.824D-02-0.661D-01-0.743D-01 Coeff: -0.136D+00 0.567D+00 0.718D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.53D-05 DE=-1.14D-08 OVMax= 1.90D-04 Cycle 10 Pass 1 IDiag 1: E= -249.696234570069 Delta-E= -0.000000004562 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.696234570069 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 5.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.283D-02-0.152D-02-0.223D-02-0.250D-01-0.324D-01 Coeff-Com: -0.730D-01 0.176D+00 0.229D+00 0.728D+00 Coeff: -0.106D-02 0.283D-02-0.152D-02-0.223D-02-0.250D-01-0.324D-01 Coeff: -0.730D-01 0.176D+00 0.229D+00 0.728D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=5.92D-06 DE=-4.56D-09 OVMax= 4.75D-05 Cycle 11 Pass 1 IDiag 1: E= -249.696234570338 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.696234570338 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 8.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-04 0.230D-03 0.103D-03 0.162D-02 0.719D-02 0.497D-02 Coeff-Com: 0.765D-02-0.746D-01-0.138D+00 0.415D+00 0.776D+00 Coeff: -0.995D-04 0.230D-03 0.103D-03 0.162D-02 0.719D-02 0.497D-02 Coeff: 0.765D-02-0.746D-01-0.138D+00 0.415D+00 0.776D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=3.30D-06 DE=-2.69D-10 OVMax= 2.52D-05 Cycle 12 Pass 1 IDiag 1: E= -249.696234570486 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.696234570486 IErMin=12 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 6.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04-0.239D-04-0.200D-04 0.315D-03 0.247D-02 0.314D-02 Coeff-Com: 0.111D-01-0.174D-01-0.435D-01-0.697D-01 0.679D-01 0.105D+01 Coeff: -0.160D-04-0.239D-04-0.200D-04 0.315D-03 0.247D-02 0.314D-02 Coeff: 0.111D-01-0.174D-01-0.435D-01-0.697D-01 0.679D-01 0.105D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=7.18D-07 DE=-1.48D-10 OVMax= 5.28D-06 Cycle 13 Pass 1 IDiag 1: E= -249.696234570500 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.696234570500 IErMin=13 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 8.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-05-0.158D-04-0.209D-04 0.101D-03 0.976D-03 0.134D-02 Coeff-Com: 0.558D-02-0.547D-02-0.168D-01-0.514D-01 0.370D-02 0.514D+00 Coeff-Com: 0.547D+00 Coeff: -0.677D-05-0.158D-04-0.209D-04 0.101D-03 0.976D-03 0.134D-02 Coeff: 0.558D-02-0.547D-02-0.168D-01-0.514D-01 0.370D-02 0.514D+00 Coeff: 0.547D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=9.09D-08 DE=-1.43D-11 OVMax= 1.94D-07 SCF Done: E(RB+HF-LYP) = -249.696234570 A.U. after 13 cycles Convg = 0.7072D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.481549282444D+02 PE=-1.024079874368D+03 EE= 2.939095735411D+02 Leave Link 502 at Sun Jun 1 18:59:56 2008, MaxMem= 62914560 cpu: 36.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.49688017D-01 Leave Link 801 at Sun Jun 1 18:59:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 18:59:59 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 19:00:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 19:00:46 2008, MaxMem= 62914560 cpu: 88.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.745351D+02 2 0.186835D+00 0.445005D+02 3 -0.184040D+02 0.277956D+02 0.101357D+03 Isotropic polarizability for W= 0.000000 73.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 19:00:58 2008, MaxMem= 62914560 cpu: 21.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88348 -10.70446 -10.70414 -10.64964 -10.64766 Alpha occ. eigenvalues -- -10.63155 -1.44783 -1.23974 -1.22329 -1.08546 Alpha occ. eigenvalues -- -1.06993 -1.00702 -0.92981 -0.90925 -0.88188 Alpha occ. eigenvalues -- -0.88008 -0.84903 -0.79616 -0.78730 -0.71937 Alpha occ. eigenvalues -- -0.69428 -0.68251 Alpha virt. eigenvalues -- -0.63282 -0.47009 -0.44993 -0.30522 -0.25039 Alpha virt. eigenvalues -- -0.23053 -0.22571 -0.18887 -0.18585 -0.17382 Alpha virt. eigenvalues -- -0.16765 -0.14234 -0.13879 -0.11322 -0.07799 Alpha virt. eigenvalues -- -0.07559 -0.06831 -0.03117 -0.02345 -0.00890 Alpha virt. eigenvalues -- -0.00393 0.01854 0.03451 0.04337 0.04724 Alpha virt. eigenvalues -- 0.08216 0.08630 0.14774 0.16700 0.19988 Alpha virt. eigenvalues -- 0.21677 0.22792 0.24560 0.26361 0.41959 Alpha virt. eigenvalues -- 0.42321 0.47234 0.57927 0.64681 0.67743 Alpha virt. eigenvalues -- 0.70498 0.71853 0.74327 0.79472 0.80574 Alpha virt. eigenvalues -- 0.85475 0.96493 0.98707 1.04545 1.24763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140039 0.414513 -0.062040 -0.036363 -0.116164 0.423007 2 C 0.414513 4.939934 0.476130 -0.019270 -0.035055 -0.023198 3 C -0.062040 0.476130 4.954080 0.474855 -0.060403 -0.026969 4 C -0.036363 -0.019270 0.474855 4.936119 0.412905 -0.020699 5 C -0.116164 -0.035055 -0.060403 0.412905 5.137312 0.427632 6 N 0.423007 -0.023198 -0.026969 -0.020699 0.427632 6.355937 7 H 0.003465 -0.023351 0.331696 -0.023623 0.003319 0.000674 8 H 0.316017 -0.015554 0.002496 -0.000339 0.001933 -0.012839 9 H -0.021774 0.327070 -0.017053 0.001963 0.001302 0.001752 10 H 0.001349 0.001930 -0.016947 0.326218 -0.022070 0.001765 11 H 0.002170 -0.000322 0.002619 -0.014687 0.315427 -0.014424 12 H 0.006760 0.000466 0.000028 -0.000328 0.001995 -0.001513 13 H 0.002099 0.000139 0.000055 -0.000029 0.000453 -0.000503 14 H -0.034896 0.000037 0.000920 0.000435 -0.034231 0.013971 15 H -0.003693 -0.000366 0.000082 -0.000305 -0.003497 -0.055221 7 8 9 10 11 12 1 C 0.003465 0.316017 -0.021774 0.001349 0.002170 0.006760 2 C -0.023351 -0.015554 0.327070 0.001930 -0.000322 0.000466 3 C 0.331696 0.002496 -0.017053 -0.016947 0.002619 0.000028 4 C -0.023623 -0.000339 0.001963 0.326218 -0.014687 -0.000328 5 C 0.003319 0.001933 0.001302 -0.022070 0.315427 0.001995 6 N 0.000674 -0.012839 0.001752 0.001765 -0.014424 -0.001513 7 H 0.358682 -0.000026 -0.002074 -0.002019 -0.000029 0.000000 8 H -0.000026 0.337687 -0.000844 0.000002 -0.000075 -0.000535 9 H -0.002074 -0.000844 0.364514 -0.000056 0.000002 0.000017 10 H -0.002019 0.000002 -0.000056 0.369659 -0.000890 -0.000002 11 H -0.000029 -0.000075 0.000002 -0.000890 0.345450 0.000034 12 H 0.000000 -0.000535 0.000017 -0.000002 0.000034 0.718738 13 H 0.000000 -0.000130 0.000003 0.000000 0.000003 0.389592 14 H 0.000011 -0.004721 -0.000061 -0.000064 -0.004841 -0.000670 15 H 0.000000 -0.000785 -0.000001 -0.000001 -0.000771 -0.000113 13 14 15 1 C 0.002099 -0.034896 -0.003693 2 C 0.000139 0.000037 -0.000366 3 C 0.000055 0.000920 0.000082 4 C -0.000029 0.000435 -0.000305 5 C 0.000453 -0.034231 -0.003497 6 N -0.000503 0.013971 -0.055221 7 H 0.000000 0.000011 0.000000 8 H -0.000130 -0.004721 -0.000785 9 H 0.000003 -0.000061 -0.000001 10 H 0.000000 -0.000064 -0.000001 11 H 0.000003 -0.004841 -0.000771 12 H 0.389592 -0.000670 -0.000113 13 H 0.480189 -0.000117 -0.000023 14 H -0.000117 0.778110 0.255363 15 H -0.000023 0.255363 0.367347 Mulliken atomic charges: 1 1 C -0.034489 2 C -0.043103 3 C -0.059548 4 C -0.036854 5 C -0.030859 6 N -0.069373 7 H 0.353275 8 H 0.377712 9 H 0.345239 10 H 0.341128 11 H 0.370333 12 H -0.114470 13 H 0.128269 14 H 0.030755 15 H 0.441984 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.471493 2 C 0.302136 3 C 0.293727 4 C 0.304274 5 C 0.339474 6 N 0.288896 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.028162 2 C 0.319231 3 C -0.054806 4 C 0.313530 5 C -0.081611 6 N 0.290254 7 H 0.225785 8 H 0.217840 9 H 0.213337 10 H 0.214582 11 H 0.229601 12 H -0.157031 13 H 0.158194 14 H -0.392473 15 H 0.531728 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.347872 2 C 0.532568 3 C 0.170979 4 C 0.528112 5 C 0.147990 6 N 0.272478 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1015.4612 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.5056 Y= -3.5641 Z= -3.9899 Tot= 19.2634 Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.3305 YY= -27.1830 ZZ= -3.8128 XY= -5.5670 XZ= -13.3297 YZ= 13.1725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5523 YY= -24.9613 ZZ= -1.5910 XY= -5.5670 XZ= -13.3297 YZ= 13.1725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5959 YYY= 8.3734 ZZZ= -35.9480 XYY= -45.8896 XXY= -12.3067 XXZ= -41.1166 XZZ= 6.3894 YZZ= -10.8441 YYZ= -13.9972 XYZ= 35.4964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.5497 YYYY= -128.9212 ZZZZ= -133.2379 XXXY= -34.4415 XXXZ= -123.0004 YYYX= -5.7681 YYYZ= -10.2001 ZZZX= -102.9015 ZZZY= 53.3355 XXYY= -126.8987 XXZZ= -6.7217 YYZZ= -25.6124 XXYZ= 93.7614 YYXZ= -20.8228 ZZXY= -54.0438 N-N= 2.323191380117D+02 E-N=-1.024079875476D+03 KE= 2.481549282444D+02 Exact polarizability: 74.535 0.187 44.500 -18.404 27.796 101.357 Approx polarizability: 165.854 -14.279 92.539 -98.857 118.755 322.153 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 19:00:59 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.28066607D+00-1.40223114D+00-1.56974662D+00 Polarizability= 7.45350923D+01 1.86835398D-01 4.45004554D+01 -1.84039712D+01 2.77955571D+01 1.01356522D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331496 0.000144491 -0.000319603 2 6 0.000395955 0.000557616 -0.000814332 3 6 0.000025238 0.000053794 -0.000137301 4 6 0.000603300 -0.001334630 -0.001452656 5 6 0.000323743 0.000735704 0.001443452 6 7 -0.000216112 -0.000405194 -0.000965098 7 1 0.000152288 -0.000145398 -0.000532985 8 1 -0.000160885 -0.000181745 -0.000260921 9 1 0.000166938 -0.000104646 -0.000321432 10 1 -0.000279211 0.000133852 -0.000511826 11 1 -0.000082412 0.000258744 -0.000318935 12 1 -0.000361428 -0.000117204 0.000367139 13 1 0.000181307 0.000047908 -0.000314273 14 1 -0.000696914 0.000430915 0.001581935 15 1 0.000279689 -0.000074205 -0.001222615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581935 RMS 0.000592731 Leave Link 716 at Sun Jun 1 19:01:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Sun Jun 1 19:01:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 232.3228844394 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 1 19:01:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 934 NPtTot= 118868 NUsed= 125467 NTot= 125499 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 19:01:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 232.3266308670 hartrees. Leave Link 303 at Sun Jun 1 19:01:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 1 19:01:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125466 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309499. IEnd= 161504 IEndB= 161504 NGot= 62914560 MDV= 59320433 LenX= 59320433 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -249.690842380828 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -249.690842380828 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.058 Goal= None Shift= 0.000 GapD= 0.058 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.01D-03 MaxDP=9.13D-03 OVMax= 4.93D-02 Cycle 2 Pass 1 IDiag 1: E= -249.690597755726 Delta-E= 0.000244625103 Rises=F Damp=T DIIS: error= 2.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -249.690842380828 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 5.21D-05 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: 0.686D+00 0.314D+00 Coeff-En: 0.725D+00 0.275D+00 Coeff: 0.718D+00 0.282D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=2.33D-03 DE= 2.45D-04 OVMax= 3.02D-02 Cycle 3 Pass 1 IDiag 1: E= -249.690920915730 Delta-E= -0.000323160004 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -249.690920915730 IErMin= 3 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.448D+00-0.136D+00 0.689D+00 Coeff-En: 0.380D+00 0.000D+00 0.620D+00 Coeff: 0.447D+00-0.135D+00 0.688D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=1.55D-03 DE=-3.23D-04 OVMax= 7.38D-03 Cycle 4 Pass 1 IDiag 1: E= -249.691015465705 Delta-E= -0.000094549975 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -249.691015465705 IErMin= 4 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.202D+00-0.172D+00 0.427D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.202D+00-0.172D+00 0.426D+00 0.544D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=7.07D-04 DE=-9.45D-05 OVMax= 1.25D-03 Cycle 5 Pass 1 IDiag 1: E= -249.691021036769 Delta-E= -0.000005571063 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -249.691021036769 IErMin= 5 ErrMin= 6.58D-05 ErrMax= 6.58D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-01-0.951D-01 0.172D+00 0.272D+00 0.573D+00 Coeff: 0.788D-01-0.951D-01 0.172D+00 0.272D+00 0.573D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.29D-04 DE=-5.57D-06 OVMax= 5.73D-04 Cycle 6 Pass 1 IDiag 1: E= -249.691021290278 Delta-E= -0.000000253510 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -249.691021290278 IErMin= 6 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.469D-01 0.478D-01 0.808D-01 0.429D+00 0.465D+00 Coeff: 0.240D-01-0.469D-01 0.478D-01 0.808D-01 0.429D+00 0.465D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=1.11D-04 DE=-2.54D-07 OVMax= 2.82D-04 Cycle 7 Pass 1 IDiag 1: E= -249.691021646883 Delta-E= -0.000000356605 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -249.691021646883 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-02-0.162D-01 0.740D-02-0.464D-02 0.755D-01 0.131D+00 Coeff-Com: 0.801D+00 Coeff: 0.611D-02-0.162D-01 0.740D-02-0.464D-02 0.755D-01 0.131D+00 Coeff: 0.801D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.32D-05 DE=-3.57D-07 OVMax= 1.64D-04 Cycle 8 Pass 1 IDiag 1: E= -249.691021691525 Delta-E= -0.000000044643 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -249.691021691525 IErMin= 8 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.247D-02-0.101D-02-0.127D-01-0.297D-01-0.837D-02 Coeff-Com: 0.236D+00 0.818D+00 Coeff: 0.564D-03-0.247D-02-0.101D-02-0.127D-01-0.297D-01-0.837D-02 Coeff: 0.236D+00 0.818D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.31D-05 DE=-4.46D-08 OVMax= 8.37D-05 Cycle 9 Pass 1 IDiag 1: E= -249.691021696286 Delta-E= -0.000000004760 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -249.691021696286 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.206D-02-0.149D-02-0.567D-02-0.373D-01-0.377D-01 Coeff-Com: -0.920D-01 0.631D+00 0.542D+00 Coeff: -0.794D-03 0.206D-02-0.149D-02-0.567D-02-0.373D-01-0.377D-01 Coeff: -0.920D-01 0.631D+00 0.542D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=5.72D-06 DE=-4.76D-09 OVMax= 4.78D-05 Cycle 10 Pass 1 IDiag 1: E= -249.691021696964 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -249.691021696964 IErMin=10 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.836D-03-0.446D-03-0.110D-02-0.997D-02-0.120D-01 Coeff-Com: -0.367D-01 0.127D+00 0.130D+00 0.803D+00 Coeff: -0.314D-03 0.836D-03-0.446D-03-0.110D-02-0.997D-02-0.120D-01 Coeff: -0.367D-01 0.127D+00 0.130D+00 0.803D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.64D-06 DE=-6.78D-10 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: E= -249.691021696989 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -249.691021696989 IErMin=10 ErrMin= 3.16D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-04 0.171D-03-0.753D-05 0.426D-03 0.967D-03-0.270D-03 Coeff-Com: -0.390D-02-0.380D-01-0.286D-01 0.465D+00 0.604D+00 Coeff: -0.650D-04 0.171D-03-0.753D-05 0.426D-03 0.967D-03-0.270D-03 Coeff: -0.390D-02-0.380D-01-0.286D-01 0.465D+00 0.604D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=6.32D-07 DE=-2.51D-11 OVMax= 5.19D-06 Cycle 12 Pass 1 IDiag 1: E= -249.691021697000 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -249.691021697000 IErMin=12 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04-0.290D-05-0.102D-04 0.164D-03 0.126D-02 0.142D-02 Coeff-Com: 0.649D-02-0.202D-01-0.263D-01-0.102D+00 0.911D-01 0.105D+01 Coeff: -0.108D-04-0.290D-05-0.102D-04 0.164D-03 0.126D-02 0.142D-02 Coeff: 0.649D-02-0.202D-01-0.263D-01-0.102D+00 0.911D-01 0.105D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=3.60D-07 DE=-1.08D-11 OVMax= 2.93D-06 Cycle 13 Pass 1 IDiag 1: E= -249.691021697005 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -249.691021697005 IErMin=13 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05-0.118D-04-0.102D-04 0.460D-04 0.576D-03 0.737D-03 Coeff-Com: 0.413D-02-0.631D-02-0.117D-01-0.980D-01-0.503D-02 0.535D+00 Coeff-Com: 0.580D+00 Coeff: -0.233D-05-0.118D-04-0.102D-04 0.460D-04 0.576D-03 0.737D-03 Coeff: 0.413D-02-0.631D-02-0.117D-01-0.980D-01-0.503D-02 0.535D+00 Coeff: 0.580D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=6.65D-08 DE=-4.60D-12 OVMax= 3.97D-07 SCF Done: E(RB+HF-LYP) = -249.691021697 A.U. after 13 cycles Convg = 0.6915D-08 -V/T = 2.0061 S**2 = 0.0000 KE= 2.481761527580D+02 PE=-1.024003250767D+03 EE= 2.938094454445D+02 Leave Link 502 at Sun Jun 1 19:01:38 2008, MaxMem= 62914560 cpu: 36.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 22 NOB= 22 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.58771071D-01 Leave Link 801 at Sun Jun 1 19:01:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 6124. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 19:01:41 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jun 1 19:01:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Sun Jun 1 19:02:28 2008, MaxMem= 62914560 cpu: 88.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258262. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.742661D+02 2 0.143011D+01 0.423282D+02 3 -0.192231D+02 0.297849D+02 0.100276D+03 Isotropic polarizability for W= 0.000000 72.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 19:02:40 2008, MaxMem= 62914560 cpu: 21.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.88371 -10.70845 -10.70794 -10.65109 -10.64979 Alpha occ. eigenvalues -- -10.63108 -1.45027 -1.24080 -1.22616 -1.08697 Alpha occ. eigenvalues -- -1.07112 -1.00963 -0.93198 -0.91060 -0.88437 Alpha occ. eigenvalues -- -0.88018 -0.85157 -0.79671 -0.78648 -0.71942 Alpha occ. eigenvalues -- -0.70136 -0.69481 Alpha virt. eigenvalues -- -0.63604 -0.47160 -0.45169 -0.30588 -0.25442 Alpha virt. eigenvalues -- -0.23361 -0.22911 -0.18798 -0.18594 -0.18119 Alpha virt. eigenvalues -- -0.16938 -0.14427 -0.14051 -0.11486 -0.07736 Alpha virt. eigenvalues -- -0.07456 -0.06968 -0.03389 -0.02376 -0.01022 Alpha virt. eigenvalues -- -0.00376 0.01812 0.03354 0.04016 0.04765 Alpha virt. eigenvalues -- 0.08206 0.08847 0.14810 0.16523 0.19810 Alpha virt. eigenvalues -- 0.21509 0.22972 0.24747 0.26178 0.41368 Alpha virt. eigenvalues -- 0.41857 0.45858 0.57587 0.64333 0.67796 Alpha virt. eigenvalues -- 0.70500 0.72017 0.73883 0.79415 0.80794 Alpha virt. eigenvalues -- 0.85628 0.96446 0.97095 1.04664 1.24691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148657 0.408938 -0.061919 -0.036594 -0.116794 0.418493 2 C 0.408938 4.939049 0.474712 -0.016898 -0.035115 -0.024169 3 C -0.061919 0.474712 4.953262 0.471180 -0.060021 -0.026642 4 C -0.036594 -0.016898 0.471180 4.942655 0.405009 -0.021062 5 C -0.116794 -0.035115 -0.060021 0.405009 5.144440 0.427215 6 N 0.418493 -0.024169 -0.026642 -0.021062 0.427215 6.383480 7 H 0.003306 -0.022894 0.330289 -0.023117 0.003219 0.000661 8 H 0.316646 -0.015143 0.002572 -0.000348 0.001782 -0.013684 9 H -0.022490 0.325550 -0.016025 0.001973 0.001287 0.001814 10 H 0.001369 0.001865 -0.016537 0.324559 -0.021870 0.001712 11 H 0.002007 -0.000321 0.002618 -0.014704 0.315769 -0.015087 12 H 0.006198 0.000399 0.000027 -0.000316 0.001878 -0.001435 13 H 0.001981 0.000128 0.000056 -0.000026 0.000438 -0.000533 14 H -0.032490 0.000244 0.000927 0.000113 -0.032741 0.005945 15 H -0.003144 -0.000348 0.000086 -0.000378 -0.003554 -0.061861 7 8 9 10 11 12 1 C 0.003306 0.316646 -0.022490 0.001369 0.002007 0.006198 2 C -0.022894 -0.015143 0.325550 0.001865 -0.000321 0.000399 3 C 0.330289 0.002572 -0.016025 -0.016537 0.002618 0.000027 4 C -0.023117 -0.000348 0.001973 0.324559 -0.014704 -0.000316 5 C 0.003219 0.001782 0.001287 -0.021870 0.315769 0.001878 6 N 0.000661 -0.013684 0.001814 0.001712 -0.015087 -0.001435 7 H 0.344084 -0.000026 -0.002054 -0.002047 -0.000026 0.000000 8 H -0.000026 0.346250 -0.000822 0.000002 -0.000078 -0.000510 9 H -0.002054 -0.000822 0.362381 -0.000055 0.000002 0.000017 10 H -0.002047 0.000002 -0.000055 0.358610 -0.000903 -0.000001 11 H -0.000026 -0.000078 0.000002 -0.000903 0.344819 0.000030 12 H 0.000000 -0.000510 0.000017 -0.000001 0.000030 0.708595 13 H 0.000000 -0.000127 0.000003 0.000000 0.000003 0.391152 14 H 0.000011 -0.004587 -0.000059 -0.000063 -0.004641 -0.000515 15 H 0.000000 -0.000821 -0.000001 -0.000001 -0.000769 -0.000069 13 14 15 1 C 0.001981 -0.032490 -0.003144 2 C 0.000128 0.000244 -0.000348 3 C 0.000056 0.000927 0.000086 4 C -0.000026 0.000113 -0.000378 5 C 0.000438 -0.032741 -0.003554 6 N -0.000533 0.005945 -0.061861 7 H 0.000000 0.000011 0.000000 8 H -0.000127 -0.004587 -0.000821 9 H 0.000003 -0.000059 -0.000001 10 H 0.000000 -0.000063 -0.000001 11 H 0.000003 -0.004641 -0.000769 12 H 0.391152 -0.000515 -0.000069 13 H 0.489856 -0.000100 -0.000019 14 H -0.000100 0.769323 0.265229 15 H -0.000019 0.265229 0.398822 Mulliken atomic charges: 1 1 C -0.034166 2 C -0.035998 3 C -0.054584 4 C -0.032046 5 C -0.030941 6 N -0.074847 7 H 0.368594 8 H 0.368895 9 H 0.348479 10 H 0.353361 11 H 0.371282 12 H -0.105448 13 H 0.117188 14 H 0.033403 15 H 0.406830 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451917 2 C 0.312481 3 C 0.314010 4 C 0.321315 5 C 0.340340 6 N 0.259937 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 C -0.028885 2 C 0.329787 3 C -0.079253 4 C 0.338776 5 C -0.069199 6 N 0.261347 7 H 0.246641 8 H 0.214696 9 H 0.219568 10 H 0.226980 11 H 0.224773 12 H -0.124683 13 H 0.122471 14 H -0.360328 15 H 0.477308 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.308282 2 C 0.549355 3 C 0.167388 4 C 0.565756 5 C 0.155574 6 N 0.253644 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 1016.8756 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.3237 Y= -3.2853 Z= -3.0232 Tot= 18.8598 Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.6836 YY= -27.4369 ZZ= -4.8145 XY= -4.6689 XZ= -11.2123 YZ= 12.6904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.5396 YY= -24.5810 ZZ= -1.9586 XY= -4.6689 XZ= -11.2123 YZ= 12.6904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3969 YYY= 8.8833 ZZZ= -29.0967 XYY= -46.5805 XXY= -9.5801 XXZ= -34.8525 XZZ= 3.0551 YZZ= -8.8762 YYZ= -12.2379 XYZ= 33.7616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.5306 YYYY= -130.2396 ZZZZ= -145.0651 XXXY= -25.7829 XXXZ= -103.5046 YYYX= -3.5587 YYYZ= -10.9560 ZZZX= -87.0185 ZZZY= 49.3493 XXYY= -129.1482 XXZZ= -17.5600 YYZZ= -29.1299 XXYZ= 88.2857 YYXZ= -17.0493 ZZXY= -47.5140 N-N= 2.323266308670D+02 E-N=-1.024003249781D+03 KE= 2.481761527580D+02 Exact polarizability: 74.266 1.430 42.328 -19.223 29.785 100.276 Approx polarizability: 167.500 -13.645 92.938-101.679 123.369 331.989 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 19:02:42 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 7.20911533D+00-1.29253829D+00-1.18942341D+00 Polarizability= 7.42661413D+01 1.43010609D+00 4.23281952D+01 -1.92231338D+01 2.97848579D+01 1.00276158D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140921 -0.000293482 -0.000196625 2 6 -0.000320056 0.000094092 0.001135802 3 6 -0.000274397 -0.000011037 0.000265724 4 6 -0.000212229 0.000668624 0.000676077 5 6 -0.000037162 -0.000180049 -0.000602587 6 7 -0.000658003 0.000269451 0.000825379 7 1 -0.000080284 0.000094232 0.000567184 8 1 0.000109213 0.000228902 0.000221423 9 1 -0.000169875 0.000017623 0.000242171 10 1 0.000112769 -0.000035633 0.000578906 11 1 0.000050529 -0.000318442 0.000410723 12 1 -0.000506063 0.000171125 -0.000171457 13 1 0.000355513 -0.000146384 0.000196792 14 1 0.000877301 -0.000983335 -0.001902517 15 1 -0.000388177 0.000424312 0.001532458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902517 RMS 0.000581251 Leave Link 716 at Sun Jun 1 19:02:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l106.exe) 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= 2 EMax= 4.60D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 7.91D-02 Max difference between analytic and numerical Polarizability IMax= 3 EMax= 2.06D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 2 KMax= 2 EMax= 4.27D+01 Final packed hyperpolarizability: K= 1 block: 1 1 0.181925D+03 K= 2 block: 1 2 1 -0.162293D+03 2 0.355987D+03 -0.851494D+03 K= 3 block: 1 2 3 1 0.637343D+02 2 -0.325811D+03 0.593759D+03 3 0.210435D+03 -0.534848D+03 0.285852D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 37 EMax= 8.50D-01 Leave Link 106 at Sun Jun 1 19:02:44 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 7.24525334D+00-1.34827323D+00-1.37911698D+00 Polarizability= 7.43003057D+01 1.01030453D+00 4.29876613D+01 -1.89814676D+01 2.91277395D+01 1.00550237D+02 HyperPolar = 1.81925218D+02-1.62293102D+02 3.55986583D+02 -8.51493947D+02 6.37342952D+01-3.25811050D+02 5.93758803D+02 2.10434740D+02-5.34848029D+02 2.85852168D+02 Full mass-weighted force constant matrix: Low frequencies --- -40.6672 -9.2524 -0.0010 -0.0009 0.0005 3.1666 Low frequencies --- 8.4568 31.5990 134.9416 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.6331409 102.1890320 91.5228367 Diagonal vibrational hyperpolarizability: 1292.7800931 -2828.6209429 -1995.7713185 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 -- -40.6539 31.3777 134.9172 Red. masses -- 1.1747 1.1840 1.0228 Frc consts -- 0.0011 0.0007 0.0110 IR Inten -- 1.0171 0.4762 5.4836 Raman Activ -- 54.9490 10.1169 57.5870 Depolar (P) -- 0.3720 0.7457 0.5465 Depolar (U) -- 0.5423 0.8543 0.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 0.06 -0.02 -0.01 0.02 -0.01 2 6 -0.01 0.05 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 -0.03 0.01 -0.04 0.03 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 0.02 -0.05 0.05 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 6 7 0.03 -0.02 0.01 0.00 0.05 -0.01 -0.01 0.01 -0.01 7 1 -0.02 0.05 -0.04 0.02 -0.07 0.05 0.00 -0.01 0.00 8 1 0.04 0.03 -0.05 -0.01 0.11 -0.03 -0.01 0.03 -0.01 9 1 -0.02 0.09 -0.08 0.00 0.04 -0.01 0.00 0.00 0.00 10 1 0.00 -0.03 0.03 0.03 -0.09 0.07 0.00 -0.01 0.00 11 1 0.03 -0.08 0.07 0.01 -0.02 0.02 -0.01 0.01 -0.01 12 1 -0.55 -0.02 0.28 -0.16 -0.31 -0.49 0.58 0.00 0.10 13 1 -0.64 -0.10 0.34 -0.25 -0.47 -0.54 -0.15 -0.66 0.44 14 1 0.06 -0.06 0.03 -0.01 0.08 -0.02 -0.01 0.02 -0.02 15 1 0.09 -0.09 0.06 0.00 0.09 -0.02 -0.02 0.03 -0.02 4 5 6 A A A Frequencies -- 172.8500 192.7161 216.0612 Red. masses -- 1.0256 1.0085 1.3257 Frc consts -- 0.0181 0.0221 0.0365 IR Inten -- 28.9676 15.4291 75.1490 Raman Activ -- 25.4955 41.8470 119.6381 Depolar (P) -- 0.7182 0.7078 0.5749 Depolar (U) -- 0.8360 0.8289 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 -0.01 0.04 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.08 -0.06 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.04 -0.02 0.00 6 7 0.00 -0.02 0.01 0.00 0.00 0.00 0.05 -0.05 0.04 7 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.10 0.25 -0.14 8 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.03 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 0.05 10 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.15 0.06 11 1 0.00 -0.03 0.02 0.00 0.00 -0.01 0.04 0.00 0.00 12 1 0.23 0.73 -0.41 -0.07 0.40 0.64 -0.01 0.02 -0.06 13 1 -0.44 0.12 -0.12 0.08 -0.34 -0.54 -0.07 0.01 0.02 14 1 0.01 -0.04 0.03 -0.01 0.01 -0.01 -0.09 0.18 -0.10 15 1 0.03 -0.09 0.05 -0.02 0.03 -0.02 -0.40 0.66 -0.41 7 8 9 A A A Frequencies -- 344.6118 363.5439 439.4899 Red. masses -- 2.3467 3.4154 1.8345 Frc consts -- 0.1642 0.2659 0.2088 IR Inten -- 85.6219 14.0948 42.4273 Raman Activ -- 45.0036 16.4780 31.2857 Depolar (P) -- 0.2314 0.7434 0.5113 Depolar (U) -- 0.3758 0.8528 0.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.07 -0.02 0.23 0.00 0.00 0.05 0.04 2 6 -0.05 0.16 -0.07 -0.08 -0.02 0.03 -0.01 -0.10 0.08 3 6 -0.01 -0.01 0.02 -0.02 -0.12 0.03 -0.06 0.13 -0.08 4 6 0.04 -0.16 0.08 -0.05 0.00 -0.08 0.02 -0.13 0.01 5 6 -0.02 0.16 -0.07 0.05 0.14 -0.13 0.04 0.02 -0.05 6 7 0.02 -0.03 -0.02 0.11 -0.21 0.14 -0.02 0.07 -0.03 7 1 0.00 -0.01 0.02 0.03 -0.12 0.06 -0.08 0.28 -0.14 8 1 0.09 -0.47 0.15 -0.02 0.57 -0.13 -0.05 0.12 0.04 9 1 -0.08 0.30 -0.17 -0.06 -0.11 0.08 0.04 -0.37 0.20 10 1 0.09 -0.33 0.14 -0.04 -0.07 -0.05 0.07 -0.40 0.14 11 1 -0.05 0.50 -0.30 0.05 0.39 -0.21 0.02 0.05 -0.12 12 1 0.02 0.03 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.01 13 1 -0.02 -0.01 0.00 -0.01 0.04 -0.04 0.01 0.01 0.00 14 1 -0.05 0.01 0.16 0.08 -0.37 0.14 0.05 -0.02 0.02 15 1 0.02 -0.05 -0.03 -0.07 -0.15 0.05 0.51 -0.25 0.31 10 11 12 A A A Frequencies -- 484.2362 552.0983 668.2160 Red. masses -- 1.1481 4.8760 4.0069 Frc consts -- 0.1586 0.8757 1.0541 IR Inten -- 77.0934 96.5707 13.4594 Raman Activ -- 109.0308 264.9244 21.2356 Depolar (P) -- 0.7434 0.3078 0.7410 Depolar (U) -- 0.8528 0.4707 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.10 0.12 0.04 -0.11 0.01 -0.19 2 6 0.00 -0.03 -0.01 0.09 0.07 0.09 0.24 -0.09 -0.06 3 6 -0.03 0.01 -0.02 -0.11 0.09 0.24 0.05 0.10 -0.02 4 6 -0.01 -0.01 0.02 -0.14 -0.03 0.02 0.11 0.02 0.24 5 6 0.04 0.02 0.01 -0.12 -0.09 0.02 -0.20 0.09 0.03 6 7 0.02 0.06 -0.01 0.15 -0.13 -0.34 -0.05 -0.14 0.03 7 1 -0.04 -0.02 -0.01 -0.10 0.09 0.24 -0.30 0.27 -0.24 8 1 0.07 -0.06 0.02 -0.03 -0.07 0.22 -0.20 0.19 -0.20 9 1 0.02 -0.13 0.00 0.13 -0.17 0.09 0.26 -0.05 0.05 10 1 -0.02 -0.10 0.08 -0.11 0.13 -0.13 0.20 0.01 0.16 11 1 0.05 -0.04 0.07 -0.10 0.21 0.07 -0.23 0.23 -0.14 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.11 -0.06 -0.03 -0.03 0.02 0.08 0.10 -0.20 0.13 15 1 -0.73 -0.62 -0.08 0.23 -0.20 -0.54 -0.25 -0.08 -0.07 13 14 15 A A A Frequencies -- 743.0871 749.2586 868.0314 Red. masses -- 1.3174 1.3833 1.2346 Frc consts -- 0.4286 0.4576 0.5481 IR Inten -- 357.8575 423.5675 11.6086 Raman Activ -- 159.1386 150.9570 31.0022 Depolar (P) -- 0.1769 0.3295 0.4410 Depolar (U) -- 0.3006 0.4957 0.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.02 0.05 -0.04 -0.02 0.02 -0.05 -0.01 2 6 0.02 -0.02 0.03 0.04 0.05 0.00 -0.01 0.04 -0.03 3 6 -0.02 0.01 0.05 -0.02 0.04 0.06 0.00 0.05 -0.02 4 6 -0.03 -0.05 0.01 -0.04 0.03 -0.01 0.00 0.05 -0.01 5 6 -0.01 0.00 -0.05 -0.06 0.05 -0.10 -0.01 -0.03 0.05 6 7 -0.02 0.01 0.01 0.00 0.00 0.04 -0.01 -0.06 0.02 7 1 -0.11 0.26 -0.07 0.05 -0.21 0.19 0.13 -0.41 0.21 8 1 -0.06 0.59 -0.12 0.03 0.00 -0.02 -0.05 0.26 -0.09 9 1 -0.09 0.43 -0.33 0.06 -0.11 0.00 0.06 -0.25 0.15 10 1 -0.02 0.11 -0.10 0.17 -0.52 0.13 0.07 -0.24 0.11 11 1 -0.01 0.04 -0.06 -0.02 -0.51 0.32 -0.03 0.26 -0.15 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.13 -0.40 0.19 -0.30 -0.21 -0.16 0.55 -0.27 15 1 -0.04 -0.12 0.06 0.01 0.13 0.00 0.04 -0.16 0.06 16 17 18 A A A Frequencies -- 925.4233 935.9555 972.0207 Red. masses -- 3.2440 1.2643 3.5971 Frc consts -- 1.6368 0.6526 2.0024 IR Inten -- 30.1457 24.2183 51.2849 Raman Activ -- 91.3553 32.7897 27.3472 Depolar (P) -- 0.2591 0.7481 0.2314 Depolar (U) -- 0.4116 0.8559 0.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 -0.04 0.06 -0.01 0.10 0.10 0.20 2 6 0.25 0.05 -0.08 0.02 0.00 -0.01 0.12 0.00 -0.02 3 6 -0.05 0.05 0.12 0.00 -0.07 0.04 0.11 -0.09 -0.24 4 6 -0.14 -0.15 -0.17 0.00 0.01 0.01 -0.07 -0.06 -0.10 5 6 0.04 -0.07 0.01 -0.01 0.04 -0.06 -0.23 0.03 0.10 6 7 -0.07 0.06 0.14 0.03 -0.05 0.04 0.01 -0.01 0.00 7 1 -0.04 0.03 0.14 -0.16 0.31 -0.18 0.13 -0.09 -0.26 8 1 0.03 -0.27 0.04 0.06 -0.38 0.08 -0.10 0.22 0.35 9 1 0.28 -0.17 -0.16 0.02 0.01 0.00 0.10 0.27 -0.07 10 1 -0.06 -0.01 -0.36 0.03 0.01 -0.01 -0.09 -0.27 0.03 11 1 0.02 0.29 -0.20 0.02 -0.28 0.18 -0.21 -0.01 0.44 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.09 0.24 -0.25 0.56 -0.34 -0.11 0.15 0.22 15 1 -0.19 0.16 0.43 0.14 -0.18 0.13 0.00 -0.01 0.03 19 20 21 A A A Frequencies -- 991.7812 998.9628 1040.8754 Red. masses -- 1.4616 1.9530 1.6477 Frc consts -- 0.8470 1.1483 1.0518 IR Inten -- 7.7161 26.7760 5.0530 Raman Activ -- 10.2565 26.4477 3.2931 Depolar (P) -- 0.1117 0.7284 0.4776 Depolar (U) -- 0.2010 0.8429 0.6465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 -0.01 0.03 -0.11 -0.01 -0.07 -0.09 2 6 0.04 -0.09 0.05 -0.04 -0.10 0.11 -0.08 0.04 0.04 3 6 0.00 0.00 0.01 0.00 0.13 -0.04 0.09 -0.05 0.06 4 6 -0.04 0.11 -0.05 0.02 -0.13 -0.03 -0.03 -0.01 -0.09 5 6 0.05 -0.05 0.04 -0.04 0.08 0.03 -0.07 0.00 0.08 6 7 0.01 0.00 -0.02 0.03 -0.04 0.02 0.04 0.03 0.00 7 1 -0.03 0.02 0.00 0.42 -0.31 0.31 0.19 0.59 -0.15 8 1 -0.04 -0.24 0.06 0.14 -0.27 -0.11 0.12 0.06 -0.26 9 1 -0.09 0.55 -0.24 -0.14 0.40 -0.08 -0.03 -0.13 0.30 10 1 0.08 -0.58 0.28 -0.04 0.23 -0.22 0.12 -0.27 -0.08 11 1 0.04 0.26 -0.14 -0.01 -0.07 0.27 -0.05 0.22 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.05 -0.05 0.12 0.21 -0.05 0.34 0.12 0.09 15 1 0.02 -0.01 -0.04 -0.06 -0.05 -0.02 -0.12 -0.07 -0.03 22 23 24 A A A Frequencies -- 1070.3139 1163.4443 1209.8175 Red. masses -- 2.0175 1.5903 1.0703 Frc consts -- 1.3617 1.2683 0.9230 IR Inten -- 0.5415 214.4602 3.4382 Raman Activ -- 6.2683 66.5819 3.1395 Depolar (P) -- 0.6985 0.7499 0.6882 Depolar (U) -- 0.8225 0.8571 0.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 0.03 0.08 0.05 -0.04 -0.01 0.00 0.02 2 6 -0.10 -0.07 -0.03 0.02 0.06 0.07 0.01 0.02 0.02 3 6 -0.01 0.02 0.04 0.03 -0.03 -0.07 -0.04 -0.02 -0.01 4 6 0.11 0.05 0.00 -0.08 -0.01 0.06 0.02 0.00 -0.02 5 6 -0.15 -0.09 -0.01 -0.04 -0.08 -0.04 0.00 -0.01 -0.02 6 7 -0.02 0.02 0.04 -0.03 0.02 0.06 0.01 0.01 0.00 7 1 0.00 0.04 0.05 0.04 -0.02 -0.08 -0.36 -0.22 -0.07 8 1 0.38 -0.21 -0.03 0.30 -0.28 -0.09 -0.16 -0.02 0.14 9 1 -0.15 -0.21 -0.44 0.06 0.10 0.39 0.02 0.12 0.15 10 1 0.45 -0.06 -0.26 -0.33 0.13 0.21 0.13 0.02 -0.13 11 1 -0.21 0.06 -0.35 -0.09 0.10 -0.39 -0.03 -0.14 -0.18 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.04 0.17 -0.18 -0.41 0.70 0.34 0.17 15 1 -0.05 0.03 0.09 0.06 -0.04 -0.15 -0.12 -0.07 -0.02 25 26 27 A A A Frequencies -- 1220.3694 1235.2784 1318.9368 Red. masses -- 1.0390 1.0657 4.2375 Frc consts -- 0.9117 0.9581 4.3432 IR Inten -- 6.2473 153.5342 74.8668 Raman Activ -- 2.2229 97.3074 10.3207 Depolar (P) -- 0.6093 0.7226 0.2738 Depolar (U) -- 0.7572 0.8390 0.4299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.02 0.00 0.22 0.02 -0.17 2 6 0.00 0.00 -0.02 -0.01 0.02 0.00 -0.02 0.09 0.18 3 6 0.03 0.00 0.01 0.01 -0.01 -0.03 -0.07 -0.08 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 0.02 0.13 -0.03 -0.15 5 6 0.00 0.01 -0.01 0.02 -0.01 0.02 0.05 0.16 0.22 6 7 -0.02 -0.02 0.00 -0.01 0.01 0.03 -0.18 -0.09 -0.04 7 1 0.44 0.23 0.10 0.02 -0.01 -0.02 -0.49 0.01 -0.22 8 1 -0.22 -0.02 0.19 -0.34 -0.13 0.30 -0.28 -0.09 0.25 9 1 -0.03 -0.23 -0.39 -0.01 -0.23 -0.22 -0.03 -0.12 -0.09 10 1 -0.35 0.03 0.33 0.19 0.06 -0.22 -0.11 -0.05 0.11 11 1 -0.04 -0.19 -0.23 0.08 0.36 0.27 -0.05 -0.25 -0.24 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.31 0.17 0.08 0.23 -0.19 -0.48 -0.26 -0.18 -0.05 15 1 -0.05 -0.02 -0.01 0.08 -0.07 -0.20 0.02 0.04 -0.01 28 29 30 A A A Frequencies -- 1370.9191 1388.4742 1464.6351 Red. masses -- 1.2301 1.3824 2.1724 Frc consts -- 1.3621 1.5702 2.7457 IR Inten -- 0.0897 429.1347 105.9555 Raman Activ -- 1.2285 463.7947 44.5330 Depolar (P) -- 0.7334 0.2578 0.6610 Depolar (U) -- 0.8462 0.4099 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.08 0.00 0.07 -0.04 -0.03 -0.05 2 6 0.01 0.03 0.06 0.04 -0.01 -0.04 -0.07 -0.01 0.03 3 6 0.04 0.02 0.01 -0.01 0.01 0.02 0.18 0.08 0.04 4 6 0.06 -0.01 -0.04 0.00 -0.03 -0.06 -0.05 -0.04 -0.05 5 6 -0.01 -0.02 -0.05 0.01 0.06 0.09 -0.07 -0.01 0.02 6 7 -0.05 -0.01 -0.01 -0.02 0.02 0.05 0.17 0.07 0.04 7 1 -0.35 -0.17 -0.09 -0.01 0.00 0.01 -0.53 -0.26 -0.13 8 1 0.36 -0.01 -0.28 0.27 0.06 -0.23 -0.35 0.00 0.16 9 1 -0.02 -0.21 -0.37 0.04 -0.04 -0.11 -0.12 -0.13 -0.19 10 1 -0.31 0.04 0.29 0.04 -0.04 -0.10 -0.22 -0.02 0.08 11 1 0.07 0.25 0.38 -0.07 -0.26 -0.27 -0.15 -0.19 -0.32 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 0.07 0.04 0.04 -0.04 -0.09 -0.28 -0.11 -0.08 15 1 -0.03 -0.01 -0.01 0.29 -0.26 -0.70 0.01 0.00 0.04 31 32 33 A A A Frequencies -- 1478.9866 1532.1545 1690.9734 Red. masses -- 2.0645 5.7253 1.5487 Frc consts -- 2.6607 7.9187 2.6091 IR Inten -- 0.7152 8.4805 796.1874 Raman Activ -- 37.2176 50.8092 858.6262 Depolar (P) -- 0.0848 0.6503 0.5524 Depolar (U) -- 0.1563 0.7881 0.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 0.14 0.09 0.04 -0.07 0.03 0.09 2 6 0.04 0.08 0.15 -0.12 -0.14 -0.19 0.00 -0.02 -0.07 3 6 0.04 -0.04 -0.11 0.34 0.15 0.09 -0.01 0.01 0.02 4 6 -0.15 0.02 0.10 -0.23 -0.03 0.09 0.04 -0.02 -0.05 5 6 0.06 0.03 0.03 0.15 0.08 0.01 -0.01 0.05 0.11 6 7 0.02 -0.03 -0.07 -0.25 -0.12 -0.06 0.03 -0.03 -0.08 7 1 0.06 -0.04 -0.12 -0.39 -0.07 -0.14 -0.01 0.01 0.03 8 1 0.21 0.01 -0.25 0.20 -0.11 0.11 0.19 -0.04 -0.09 9 1 -0.01 -0.26 -0.47 -0.10 0.08 0.25 0.03 0.01 0.11 10 1 0.39 -0.07 -0.39 0.10 -0.10 -0.23 -0.09 0.06 0.04 11 1 0.02 -0.20 -0.24 0.19 -0.09 0.14 -0.06 -0.07 -0.18 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.03 0.06 0.30 0.14 0.10 0.25 -0.22 -0.59 15 1 -0.10 0.09 0.24 0.00 0.05 -0.09 -0.23 0.20 0.54 34 35 36 A A A Frequencies -- 3189.3654 3200.3491 3207.1828 Red. masses -- 1.0933 1.0907 1.0953 Frc consts -- 6.5523 6.5819 6.6382 IR Inten -- 62.4863 18.0673 63.7467 Raman Activ -- 212.1770 106.8648 17.3685 Depolar (P) -- 0.4544 0.7475 0.3635 Depolar (U) -- 0.6249 0.8555 0.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.04 -0.02 -0.04 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.01 0.00 3 6 0.03 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 -0.02 5 6 0.00 0.00 0.00 0.06 0.00 -0.01 0.04 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.37 0.33 0.85 -0.02 0.01 0.04 -0.04 0.04 0.10 8 1 0.00 0.00 -0.01 -0.26 -0.13 -0.33 0.40 0.20 0.51 9 1 0.11 0.01 -0.02 0.30 0.04 -0.05 -0.47 -0.06 0.07 10 1 -0.09 -0.06 -0.09 0.33 0.22 0.32 0.23 0.15 0.23 11 1 0.02 0.00 0.00 -0.65 0.03 0.11 -0.39 0.02 0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 -- 3219.2936 3226.2978 4412.6044 Red. masses -- 1.0981 1.1012 1.0078 Frc consts -- 6.7053 6.7533 11.5618 IR Inten -- 195.9308 21.3218 104.9793 Raman Activ -- 42.5360 283.5427 3533.0247 Depolar (P) -- 0.2665 0.2124 0.3234 Depolar (U) -- 0.4208 0.3503 0.4888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 0.00 0.00 2 6 -0.04 0.00 0.01 -0.06 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 -0.03 -0.04 0.02 0.02 0.02 0.00 0.00 0.00 5 6 -0.05 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.03 0.04 -0.04 -0.10 0.00 0.00 0.00 8 1 0.16 0.08 0.20 0.30 0.15 0.38 0.00 0.00 0.00 9 1 0.43 0.05 -0.07 0.67 0.08 -0.10 0.00 0.00 0.00 10 1 0.43 0.28 0.43 -0.25 -0.16 -0.25 0.00 0.00 0.00 11 1 0.53 -0.03 -0.09 -0.32 0.02 0.05 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.40 0.31 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.40 -0.31 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 83.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 394.38268 462.44596 713.99339 X -0.23756 0.94110 -0.24062 Y 0.28061 0.30364 0.91053 Z 0.92996 0.14878 -0.33622 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21962 0.18730 0.12131 Rotational constants (GHZ): 4.57612 3.90260 2.52767 1 imaginary frequencies ignored. Zero-point vibrational energy 289645.3 (Joules/Mol) 69.22688 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.15 194.12 248.69 277.28 310.86 (Kelvin) 495.82 523.06 632.33 696.71 794.35 961.41 1069.14 1078.01 1248.90 1331.48 1346.63 1398.52 1426.95 1437.28 1497.59 1539.94 1673.93 1740.66 1755.84 1777.29 1897.65 1972.44 1997.70 2107.28 2127.93 2204.43 2432.93 4588.78 4604.58 4614.42 4631.84 4641.92 6348.75 Zero-point correction= 0.110320 (Hartree/Particle) Thermal correction to Energy= 0.118580 Thermal correction to Enthalpy= 0.119524 Thermal correction to Gibbs Free Energy= 0.078146 Sum of electronic and zero-point Energies= -249.583128 Sum of electronic and thermal Energies= -249.574869 Sum of electronic and thermal Enthalpies= -249.573924 Sum of electronic and thermal Free Energies= -249.615302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.410 29.440 87.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.368 Vibrational 72.633 23.479 21.554 Vibration 1 0.594 1.983 5.740 Vibration 2 0.613 1.918 2.875 Vibration 3 0.626 1.876 2.404 Vibration 4 0.635 1.850 2.202 Vibration 5 0.645 1.817 1.992 Vibration 6 0.723 1.586 1.191 Vibration 7 0.737 1.547 1.107 Vibration 8 0.800 1.384 0.828 Vibration 9 0.840 1.285 0.699 Vibration 10 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.113566D-35 -35.944752 -82.765851 Total V=0 0.629286D+15 14.798848 34.075607 Vib (Bot) 0.295404D-48 -48.529584 -111.743497 Vib (Bot) 1 0.659790D+01 0.819406 1.886751 Vib (Bot) 2 0.150914D+01 0.178731 0.411543 Vib (Bot) 3 0.116481D+01 0.066255 0.152557 Vib (Bot) 4 0.103749D+01 0.015985 0.036806 Vib (Bot) 5 0.916998D+00 -0.037631 -0.086650 Vib (Bot) 6 0.537246D+00 -0.269827 -0.621299 Vib (Bot) 7 0.502984D+00 -0.298446 -0.687197 Vib (Bot) 8 0.393505D+00 -0.405050 -0.932663 Vib (Bot) 9 0.344125D+00 -0.463284 -1.066750 Vib (Bot) 10 0.283675D+00 -0.547180 -1.259928 Vib (V=0) 0.163688D+03 2.214016 5.097961 Vib (V=0) 1 0.711682D+01 0.852286 1.962460 Vib (V=0) 2 0.208982D+01 0.320108 0.737076 Vib (V=0) 3 0.176759D+01 0.247381 0.569616 Vib (V=0) 4 0.165169D+01 0.217928 0.501799 Vib (V=0) 5 0.154445D+01 0.188775 0.434671 Vib (V=0) 6 0.123392D+01 0.091286 0.210193 Vib (V=0) 7 0.120922D+01 0.082505 0.189975 Vib (V=0) 8 0.113627D+01 0.055483 0.127755 Vib (V=0) 9 0.110698D+01 0.044139 0.101634 Vib (V=0) 10 0.107487D+01 0.031354 0.072196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.297611D+08 7.473649 17.208713 Rotational 0.129176D+06 5.111183 11.768934 pyridine4Hp2 IR Spectrum 4 33333 1 111 11 1111111 4 22221 6 544 33 322210099999 8 77 6 5 44 33 2111 1 21008 9 376 87 132167499732 6 44 6 5 83 64 1973 3 3 69709 1 295 81 950030192265 8 93 8 2 49 45 6335 1 X XXXXX X XXX XX XXXXXXXXXXXX X XX X X XX XX XXXX X X XX X X X X XX X XX X X X X X X X X X X X XX X X X X X XX X X X X XX X X XX X X XX X X XX X X XX X X X X X X X X X X X X X X X pyridine4Hp2 Raman Spectrum 4 33333 1 111 11 1111111 4 22221 6 544 33 322210099999 8 77 6 5 44 33 2111 1 21008 9 376 87 132167499732 6 44 6 5 83 64 1973 3 3 69709 1 295 81 950030192265 8 93 8 2 49 45 6335 1 X XXXXX X XXX XX XXXXXXXXXXXX X XX X X XX XX XXXX X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421623 -0.000095264 -0.000268176 2 6 0.000040325 0.000322066 0.000157607 3 6 -0.000122163 0.000033058 0.000071521 4 6 0.000189657 -0.000325405 -0.000399260 5 6 0.000144490 0.000280806 0.000412022 6 7 -0.000460594 -0.000063238 -0.000042543 7 1 0.000043598 -0.000033586 -0.000001250 8 1 -0.000025974 0.000031724 -0.000016882 9 1 -0.000000218 -0.000041215 -0.000043194 10 1 -0.000088547 0.000046006 0.000023788 11 1 -0.000015520 -0.000034886 0.000050633 12 1 -0.000445024 0.000039571 0.000081708 13 1 0.000284016 -0.000061540 -0.000042750 14 1 0.000099529 -0.000282219 -0.000186302 15 1 -0.000065196 0.000184122 0.000203076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460594 RMS 0.000195398 Leave Link 716 at Sun Jun 1 19:02:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364066 RMS 0.000091581 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 --- -0.00060 0.00000 0.00002 0.00016 0.00063 Eigenvalues --- 0.00083 0.00105 0.00726 0.00826 0.01311 Eigenvalues --- 0.01546 0.01723 0.01989 0.02529 0.02644 Eigenvalues --- 0.02683 0.03103 0.06593 0.07663 0.08126 Eigenvalues --- 0.08912 0.11520 0.12110 0.14694 0.16561 Eigenvalues --- 0.16832 0.18484 0.26699 0.33319 0.35355 Eigenvalues --- 0.35854 0.36149 0.36261 0.36284 0.36346 Eigenvalues --- 0.37098 0.37551 0.42406 0.477751000.00000 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 --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000602 Eigenvector: 1 R1 -0.00132 R2 -0.00116 R3 0.00119 R4 0.57363 R5 -0.00020 R6 -0.00009 R7 0.00066 R8 0.00024 R9 0.00082 R10 0.00023 R11 -0.00082 R12 0.00005 R13 -0.00141 R14 -0.30553 R15 -0.00223 R16 -0.00323 R17 -0.00230 A1 0.00062 A2 -0.00192 A3 -0.00036 A4 0.08791 A5 -0.00187 A6 0.00135 A7 0.00020 A8 0.00092 A9 -0.00057 A10 -0.00035 A11 0.00036 A12 0.00007 A13 -0.00073 A14 -0.00250 A15 0.00051 A16 0.00136 A17 0.00435 A18 0.00211 A19 -0.00327 A20 -0.10961 A21 -0.28910 A22 0.13085 A23 0.10802 A24 0.00372 A25 -0.00776 A26 0.33703 A27 0.00623 D1 0.00461 D2 0.00309 D3 0.01430 D4 0.01278 D5 0.08309 D6 0.13665 D7 -0.00087 D8 0.01559 D9 -0.01065 D10 0.00580 D11 -0.07948 D12 -0.00657 D13 -0.00729 D14 -0.00510 D15 -0.00581 D16 0.00463 D17 0.00625 D18 0.00534 D19 0.00697 D20 -0.00087 D21 0.00249 D22 -0.00231 D23 0.00105 D24 -0.05324 D25 -0.04885 D26 -0.00113 D27 0.36271 D28 -0.00456 D29 0.35928 D30 -0.03040 D31 -0.02784 D32 0.02290 D33 0.12386 D34 -0.12355 Quadratic step=6.968D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.976D-04. Angle between NR and scaled steps= 78.49 degrees. Angle between quadratic step and forces= 63.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05707244 RMS(Int)= 0.00329877 Iteration 2 RMS(Cart)= 0.00311266 RMS(Int)= 0.00130111 Iteration 3 RMS(Cart)= 0.00001507 RMS(Int)= 0.00130037 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00130037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72570 0.00016 0.00000 0.00176 0.00231 2.72801 R2 2.54259 -0.00030 0.00000 -0.00167 -0.00040 2.54219 R3 2.06002 0.00002 0.00000 -0.00008 -0.00008 2.05994 R4 5.85114 -0.00017 0.00000 -0.14143 -0.14216 5.70898 R5 2.66480 -0.00010 0.00000 -0.00031 0.00000 2.66480 R6 2.05958 0.00000 0.00000 0.00012 0.00012 2.05969 R7 2.66631 0.00000 0.00000 -0.00013 -0.00107 2.66524 R8 2.06195 -0.00003 0.00000 -0.00007 -0.00007 2.06188 R9 2.73011 -0.00036 0.00000 -0.00144 -0.00272 2.72739 R10 2.06036 -0.00002 0.00000 -0.00009 -0.00009 2.06027 R11 2.53751 0.00022 0.00000 0.00065 0.00132 2.53884 R12 2.06055 -0.00002 0.00000 -0.00002 -0.00002 2.06053 R13 4.09979 0.00005 0.00000 0.00392 0.00291 4.10269 R14 5.63114 0.00016 0.00000 0.08764 0.08854 5.71968 R15 2.29267 0.00000 0.00000 0.00713 0.00798 2.30065 R16 1.40949 -0.00021 0.00000 0.00007 0.00007 1.40956 R17 1.83722 -0.00026 0.00000 -0.00972 -0.00972 1.82750 A1 2.03579 -0.00007 0.00000 -0.00135 -0.00220 2.03359 A2 2.12348 0.00001 0.00000 -0.00033 -0.00165 2.12182 A3 2.10766 0.00005 0.00000 0.00138 0.00350 2.11116 A4 1.40198 -0.00007 0.00000 -0.05627 -0.05832 1.34366 A5 2.07367 0.00003 0.00000 0.00072 0.00020 2.07388 A6 2.04728 -0.00006 0.00000 -0.00147 0.00047 2.04775 A7 2.14016 0.00003 0.00000 0.00088 -0.00055 2.13961 A8 2.10292 -0.00007 0.00000 -0.00029 0.00098 2.10390 A9 2.09018 0.00006 0.00000 0.00038 -0.00026 2.08992 A10 2.09009 0.00001 0.00000 -0.00009 -0.00072 2.08937 A11 2.07732 0.00010 0.00000 0.00022 -0.00017 2.07716 A12 2.14067 -0.00013 0.00000 -0.00078 -0.00060 2.14006 A13 2.04310 0.00003 0.00000 0.00078 0.00096 2.04406 A14 2.03206 -0.00004 0.00000 -0.00022 -0.00004 2.03202 A15 2.12280 0.00000 0.00000 0.00018 -0.00028 2.12252 A16 2.11043 0.00003 0.00000 -0.00005 0.00020 2.11062 A17 1.59941 0.00000 0.00000 -0.00236 -0.00297 1.59645 A18 2.23276 0.00005 0.00000 0.00130 0.00163 2.23439 A19 2.02450 0.00006 0.00000 0.00083 0.00228 2.02678 A20 1.75868 0.00010 0.00000 0.06251 0.06407 1.82275 A21 1.49656 0.00007 0.00000 0.03921 0.03761 1.53416 A22 2.30071 0.00015 0.00000 0.12580 0.12314 2.42385 A23 2.74415 0.00010 0.00000 0.13032 0.12615 2.87030 A24 2.55524 -0.00006 0.00000 0.00152 0.00092 2.55617 A25 3.13564 -0.00005 0.00000 -0.00278 -0.00316 3.13248 A26 1.84743 -0.00013 0.00000 -0.06704 -0.06667 1.78076 A27 3.06520 -0.00004 0.00000 -0.00242 -0.00245 3.06275 D1 0.14161 -0.00006 0.00000 -0.00415 -0.00468 0.13693 D2 3.06503 -0.00001 0.00000 -0.00337 -0.00415 3.06088 D3 -2.80849 -0.00005 0.00000 -0.00252 -0.00302 -2.81151 D4 0.11493 0.00000 0.00000 -0.00173 -0.00249 0.11244 D5 -1.96177 -0.00002 0.00000 0.02853 0.03408 -1.92769 D6 0.27411 0.00003 0.00000 0.02837 0.03218 0.30630 D7 -0.08387 0.00006 0.00000 0.00389 0.00416 -0.07971 D8 3.07810 -0.00001 0.00000 -0.00320 -0.00330 3.07480 D9 2.86808 0.00004 0.00000 0.00207 0.00191 2.86999 D10 -0.25313 -0.00003 0.00000 -0.00502 -0.00555 -0.25868 D11 0.86906 -0.00004 0.00000 0.00009 0.00330 0.87236 D12 -0.07164 0.00002 0.00000 0.00288 0.00329 -0.06835 D13 3.06757 0.00003 0.00000 0.00406 0.00422 3.07179 D14 -2.98285 -0.00002 0.00000 0.00236 0.00260 -2.98025 D15 0.15637 -0.00001 0.00000 0.00354 0.00353 0.15990 D16 -0.06094 0.00002 0.00000 -0.00109 -0.00131 -0.06226 D17 -2.97149 -0.00003 0.00000 -0.00230 -0.00241 -2.97390 D18 3.08303 0.00000 0.00000 -0.00227 -0.00225 3.08078 D19 0.17248 -0.00005 0.00000 -0.00348 -0.00334 0.16913 D20 0.12038 -0.00003 0.00000 0.00045 0.00046 0.12084 D21 -2.82071 -0.00002 0.00000 0.00095 0.00112 -2.81959 D22 3.04374 0.00000 0.00000 0.00140 0.00130 3.04504 D23 0.10265 0.00001 0.00000 0.00189 0.00196 0.10461 D24 3.11263 -0.00001 0.00000 0.00319 0.00340 3.11602 D25 -0.23737 0.00000 0.00000 0.00279 0.00280 -0.23458 D26 -0.04771 -0.00001 0.00000 -0.00196 -0.00203 -0.04974 D27 1.49374 -0.00004 0.00000 -0.06945 -0.06836 1.42538 D28 2.89490 -0.00002 0.00000 -0.00243 -0.00274 2.89216 D29 -1.84684 -0.00005 0.00000 -0.06991 -0.06907 -1.91590 D30 -0.23755 -0.00002 0.00000 0.00002 -0.00031 -0.23786 D31 -2.33735 -0.00007 0.00000 -0.02476 -0.02577 -2.36312 D32 1.92567 0.00004 0.00000 -0.03015 -0.03321 1.89246 D33 0.98334 -0.00004 0.00000 -0.04011 -0.04042 0.94293 D34 -0.39658 0.00004 0.00000 0.04216 0.04247 -0.35411 Item Value Threshold Converged? 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 21 minutes 51.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 1 19:02:51 2008.