Entering Gaussian System, Link 0=g03 Input=pyridine4Hm1.gjf Output=pyridine4Hm1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-6908.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 6909. 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=pyridine4Hm1.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 20:45:02 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hm1 ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 2 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 20:45:03 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 20:45:04 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(1-,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 20:45:05 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 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 20:45:07 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= 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 20:45:08 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:45:09 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= -250.823938541791 of initial guess= 0.7500 Leave Link 401 at Sun Jun 1 20:45:11 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.263801314634 DIIS: error= 6.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263801314634 IErMin= 1 ErrMin= 6.51D-02 ErrMax= 6.51D-02 EMaxC= 1.00D-01 BMatC= 8.12D-01 BMatP= 8.12D-01 IDIUse=3 WtCom= 3.49D-01 WtEn= 6.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.030 Goal= None Shift= 0.000 Gap= 0.288 Goal= None Shift= 0.000 GapD= 0.030 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.15D-02 MaxDP=1.18D+00 OVMax= 9.51D-01 Cycle 2 Pass 0 IDiag 1: E= -250.345856685351 Delta-E= -0.082055370717 Rises=F Damp=T DIIS: error= 3.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.345856685351 IErMin= 2 ErrMin= 3.04D-02 ErrMax= 3.04D-02 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 8.12D-01 IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 Coeff-Com: -0.591D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.411D+00 0.141D+01 Gap= -0.119 Goal= None Shift= 0.000 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.41D-02 MaxDP=2.85D-01 DE=-8.21D-02 OVMax= 9.91D-01 Cycle 3 Pass 0 IDiag 1: E= -250.541573235264 Delta-E= -0.195716549913 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.541573235264 IErMin= 3 ErrMin= 1.22D-02 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: -0.293D+00 0.727D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D+00 0.638D+00 0.619D+00 Gap= 0.051 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=3.08D-02 DE=-1.96D-01 OVMax= 3.26D-02 Cycle 4 Pass 0 IDiag 1: E= -250.547222246319 Delta-E= -0.005649011055 Rises=F Damp=F DIIS: error= 6.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.547222246319 IErMin= 4 ErrMin= 6.73D-03 ErrMax= 6.73D-03 EMaxC= 1.00D-01 BMatC= 8.10D-03 BMatP= 2.72D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.73D-02 Coeff-Com: -0.158D+00 0.328D+00 0.340D+00 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.916D-01 0.908D+00 Coeff: -0.147D+00 0.305D+00 0.323D+00 0.518D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=2.07D-02 DE=-5.65D-03 OVMax= 3.11D-02 Cycle 5 Pass 0 IDiag 1: E= -250.549353822919 Delta-E= -0.002131576601 Rises=F Damp=F DIIS: error= 4.38D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.549353822919 IErMin= 5 ErrMin= 4.38D-03 ErrMax= 4.38D-03 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 8.10D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.38D-02 Coeff-Com: -0.911D-01 0.156D+00 0.783D-01 0.303D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.343D-01 0.966D+00 Coeff: -0.871D-01 0.149D+00 0.748D-01 0.291D+00 0.572D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.62D-04 MaxDP=9.23D-03 DE=-2.13D-03 OVMax= 1.66D-02 Cycle 6 Pass 0 IDiag 1: E= -250.549852711961 Delta-E= -0.000498889042 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.549852711961 IErMin= 6 ErrMin= 2.34D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 6.35D-04 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: -0.295D-01 0.313D-01-0.775D-01-0.230D-02 0.439D+00 0.639D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.152D+00 0.848D+00 Coeff: -0.288D-01 0.305D-01-0.757D-01-0.225D-02 0.432D+00 0.644D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=4.33D-03 DE=-4.99D-04 OVMax= 8.38D-03 Cycle 7 Pass 0 IDiag 1: E= -250.550080170178 Delta-E= -0.000227458217 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.550080170178 IErMin= 7 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 6.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.385D-03-0.568D-02-0.279D-01-0.472D-01 0.437D-01 0.149D+00 Coeff-Com: 0.888D+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: 0.384D-03-0.566D-02-0.278D-01-0.471D-01 0.436D-01 0.149D+00 Coeff: 0.888D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.54D-03 DE=-2.27D-04 OVMax= 1.77D-03 Cycle 8 Pass 0 IDiag 1: E= -250.550089572003 Delta-E= -0.000009401824 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.550089572003 IErMin= 8 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.329D-02-0.499D-02 0.220D-03-0.168D-01-0.346D-01-0.105D-01 Coeff-Com: 0.371D+00 0.693D+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 0.100D+01 Coeff: 0.329D-02-0.498D-02 0.219D-03-0.168D-01-0.346D-01-0.105D-01 Coeff: 0.370D+00 0.693D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=8.18D-04 DE=-9.40D-06 OVMax= 6.74D-04 Cycle 9 Pass 0 IDiag 1: E= -250.550090686953 Delta-E= -0.000001114950 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.550090686953 IErMin= 9 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 3.09D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.180D-02-0.134D-02 0.824D-02 0.690D-02-0.296D-01-0.388D-01 Coeff-Com: -0.688D-01 0.279D+00 0.843D+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 0.100D+01 Coeff: 0.180D-02-0.134D-02 0.823D-02 0.689D-02-0.295D-01-0.388D-01 Coeff: -0.687D-01 0.278D+00 0.843D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=3.26D-04 DE=-1.11D-06 OVMax= 6.09D-04 Cycle 10 Pass 0 IDiag 1: E= -250.550091083474 Delta-E= -0.000000396521 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.550091083474 IErMin=10 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 7.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.207D-03-0.653D-03 0.173D-02 0.455D-02 0.537D-02 Coeff-Com: -0.238D-01-0.108D+00-0.505D-01 0.117D+01 Coeff: -0.222D-03 0.207D-03-0.653D-03 0.173D-02 0.455D-02 0.537D-02 Coeff: -0.238D-01-0.108D+00-0.505D-01 0.117D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.41D-04 DE=-3.97D-07 OVMax= 2.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 11 Pass 1 IDiag 1: E= -250.550095084969 Delta-E= -0.000004001495 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.550095084969 IErMin= 1 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.79D-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 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.41D-04 DE=-4.00D-06 OVMax= 2.54D-04 Cycle 12 Pass 1 IDiag 1: E= -250.550095143034 Delta-E= -0.000000058065 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.550095143034 IErMin= 2 ErrMin= 7.60D-06 ErrMax= 7.60D-06 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00 0.851D+00 Coeff: 0.149D+00 0.851D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=4.42D-05 DE=-5.81D-08 OVMax= 5.20D-05 Cycle 13 Pass 1 IDiag 1: E= -250.550095145590 Delta-E= -0.000000002556 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.550095145590 IErMin= 3 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.520D+00 0.526D+00 Coeff: -0.464D-01 0.520D+00 0.526D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=4.61D-05 DE=-2.56D-09 OVMax= 1.13D-04 Cycle 14 Pass 1 IDiag 1: E= -250.550095151285 Delta-E= -0.000000005695 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.550095151285 IErMin= 4 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.169D+00 0.305D+00 0.552D+00 Coeff: -0.251D-01 0.169D+00 0.305D+00 0.552D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.15D-05 DE=-5.70D-09 OVMax= 5.87D-05 Cycle 15 Pass 1 IDiag 1: E= -250.550095152602 Delta-E= -0.000000001317 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.550095152602 IErMin= 5 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 9.49D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-02-0.170D+00 0.314D-01 0.429D+00 0.704D+00 Coeff: 0.509D-02-0.170D+00 0.314D-01 0.429D+00 0.704D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.45D-05 DE=-1.32D-09 OVMax= 8.66D-05 Cycle 16 Pass 1 IDiag 1: E= -250.550095154121 Delta-E= -0.000000001519 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.550095154121 IErMin= 6 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 9.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.197D+00-0.571D-01-0.304D-01 0.243D+00 0.103D+01 Coeff: 0.159D-01-0.197D+00-0.571D-01-0.304D-01 0.243D+00 0.103D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.64D-05 DE=-1.52D-09 OVMax= 1.15D-04 Cycle 17 Pass 1 IDiag 1: E= -250.550095155473 Delta-E= -0.000000001352 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.550095155473 IErMin= 7 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-03 0.560D-01 0.827D-01-0.239D+00-0.568D+00 0.575D+00 Coeff-Com: 0.109D+01 Coeff: -0.843D-03 0.560D-01 0.827D-01-0.239D+00-0.568D+00 0.575D+00 Coeff: 0.109D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.90D-05 DE=-1.35D-09 OVMax= 1.08D-04 Cycle 18 Pass 1 IDiag 1: E= -250.550095156442 Delta-E= -0.000000000969 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.550095156442 IErMin= 8 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.157D+00 0.168D+00 0.560D-03-0.255D+00-0.532D+00 Coeff-Com: -0.795D+00 0.227D+01 Coeff: -0.142D-01 0.157D+00 0.168D+00 0.560D-03-0.255D+00-0.532D+00 Coeff: -0.795D+00 0.227D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=4.30D-05 DE=-9.69D-10 OVMax= 1.60D-04 Cycle 19 Pass 1 IDiag 1: E= -250.550095157360 Delta-E= -0.000000000918 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.550095157360 IErMin= 9 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.457D-01 0.721D-01 0.517D-01 0.293D-01-0.327D+00 Coeff-Com: -0.830D+00 0.103D+01 0.939D+00 Coeff: -0.601D-02 0.457D-01 0.721D-01 0.517D-01 0.293D-01-0.327D+00 Coeff: -0.830D+00 0.103D+01 0.939D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.28D-05 DE=-9.18D-10 OVMax= 8.48D-05 Cycle 20 Pass 1 IDiag 1: E= -250.550095157601 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.550095157601 IErMin=10 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.370D-01-0.129D-01 0.353D-01 0.109D+00 0.638D-01 Coeff-Com: -0.258D+00-0.337D+00 0.614D+00 0.821D+00 Coeff: 0.220D-02-0.370D-01-0.129D-01 0.353D-01 0.109D+00 0.638D-01 Coeff: -0.258D+00-0.337D+00 0.614D+00 0.821D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=1.40D-05 DE=-2.40D-10 OVMax= 5.06D-05 Cycle 21 Pass 1 IDiag 1: E= -250.550095157665 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.550095157665 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.110D-01-0.793D-02-0.246D-02-0.405D-02 0.650D-01 Coeff-Com: 0.561D-01-0.178D+00-0.959D-01 0.147D+00 0.103D+01 Coeff: 0.103D-02-0.110D-01-0.793D-02-0.246D-02-0.405D-02 0.650D-01 Coeff: 0.561D-01-0.178D+00-0.959D-01 0.147D+00 0.103D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=5.81D-06 DE=-6.44D-11 OVMax= 2.11D-05 Cycle 22 Pass 1 IDiag 1: E= -250.550095157674 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.550095157674 IErMin=12 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.476D-03-0.985D-03-0.568D-02-0.127D-01 0.193D-01 Coeff-Com: 0.426D-01-0.343D-01-0.986D-01-0.128D-01 0.378D+00 0.726D+00 Coeff: 0.174D-03-0.476D-03-0.985D-03-0.568D-02-0.127D-01 0.193D-01 Coeff: 0.426D-01-0.343D-01-0.986D-01-0.128D-01 0.378D+00 0.726D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=1.07D-06 DE=-9.04D-12 OVMax= 3.94D-06 Cycle 23 Pass 1 IDiag 1: E= -250.550095157673 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.72D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.550095157674 IErMin=13 ErrMin= 7.72D-09 ErrMax= 7.72D-09 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.182D-02 0.124D-02-0.216D-02-0.368D-02-0.436D-02 Coeff-Com: 0.555D-02 0.199D-01-0.258D-01-0.344D-01-0.447D-01 0.343D+00 Coeff-Com: 0.744D+00 Coeff: -0.124D-03 0.182D-02 0.124D-02-0.216D-02-0.368D-02-0.436D-02 Coeff: 0.555D-02 0.199D-01-0.258D-01-0.344D-01-0.447D-01 0.343D+00 Coeff: 0.744D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=4.30D-07 DE= 1.08D-12 OVMax= 1.56D-06 Cycle 24 Pass 1 IDiag 1: E= -250.550095157673 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.17D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -250.550095157674 IErMin=14 ErrMin= 2.17D-09 ErrMax= 2.17D-09 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 2.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.300D-03 0.263D-03 0.300D-03 0.244D-03-0.181D-02 Coeff-Com: -0.366D-02 0.586D-02 0.600D-02-0.349D-02-0.369D-01-0.212D-01 Coeff-Com: 0.944D-01 0.960D+00 Coeff: -0.319D-04 0.300D-03 0.263D-03 0.300D-03 0.244D-03-0.181D-02 Coeff: -0.366D-02 0.586D-02 0.600D-02-0.349D-02-0.369D-01-0.212D-01 Coeff: 0.944D-01 0.960D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.50D-09 MaxDP=3.69D-08 DE= 1.71D-13 OVMax= 1.28D-07 SCF Done: E(UB+HF-LYP) = -250.550095158 A.U. after 24 cycles Convg = 0.2501D-08 -V/T = 2.0051 S**2 = 0.7592 KE= 2.492841959856D+02 PE=-1.044459805792D+03 EE= 3.176545744581D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Leave Link 502 at Sun Jun 1 20:45:46 2008, MaxMem= 62914560 cpu: 67.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.08833 -10.01127 -10.01123 -9.99412 -9.99411 Alpha occ. eigenvalues -- -9.97216 -0.72162 -0.58585 -0.55073 -0.41934 Alpha occ. eigenvalues -- -0.41831 -0.32119 -0.28983 -0.28105 -0.27508 Alpha occ. eigenvalues -- -0.26041 -0.22824 -0.18958 -0.18725 -0.15924 Alpha occ. eigenvalues -- -0.08532 -0.06336 -0.03607 0.11936 Alpha virt. eigenvalues -- 0.18546 0.24150 0.29484 0.31584 0.32357 Alpha virt. eigenvalues -- 0.33108 0.33283 0.35278 0.36083 0.41810 Alpha virt. eigenvalues -- 0.41938 0.46081 0.46312 0.48635 0.50435 Alpha virt. eigenvalues -- 0.53467 0.54305 0.55635 0.56315 0.60514 Alpha virt. eigenvalues -- 0.61428 0.62517 0.65071 0.65997 0.69708 Alpha virt. eigenvalues -- 0.70745 0.77413 0.79217 0.80851 0.84693 Alpha virt. eigenvalues -- 0.85426 0.88574 0.90569 0.94229 0.98821 Alpha virt. eigenvalues -- 1.09947 1.25256 1.28020 1.28563 1.30402 Alpha virt. eigenvalues -- 1.33573 1.37047 1.37584 1.40757 1.49301 Alpha virt. eigenvalues -- 1.57615 1.65698 1.89183 Beta occ. eigenvalues -- -14.07997 -10.01016 -10.01011 -9.99409 -9.99408 Beta occ. eigenvalues -- -9.96551 -0.70975 -0.57496 -0.54651 -0.41709 Beta occ. eigenvalues -- -0.40744 -0.31817 -0.28966 -0.28107 -0.27173 Beta occ. eigenvalues -- -0.25642 -0.22744 -0.18545 -0.16570 -0.15657 Beta occ. eigenvalues -- -0.05161 -0.04911 -0.02584 Beta virt. eigenvalues -- 0.18933 0.20459 0.24223 0.29476 0.32705 Beta virt. eigenvalues -- 0.33354 0.33397 0.34511 0.35481 0.36177 Beta virt. eigenvalues -- 0.42155 0.42230 0.46319 0.46365 0.49402 Beta virt. eigenvalues -- 0.50473 0.53939 0.55455 0.55880 0.57092 Beta virt. eigenvalues -- 0.60787 0.61495 0.64267 0.65597 0.66257 Beta virt. eigenvalues -- 0.70411 0.71265 0.77769 0.79305 0.81074 Beta virt. eigenvalues -- 0.84949 0.88009 0.89260 0.90755 0.94372 Beta virt. eigenvalues -- 0.99129 1.10302 1.26090 1.28439 1.28665 Beta virt. eigenvalues -- 1.30699 1.33740 1.37071 1.37584 1.40836 Beta virt. eigenvalues -- 1.49293 1.57650 1.66029 1.90223 Alpha Molecular Orbital Coefficients 19 20 21 22 23 O O O O O EIGENVALUES -- -0.18725 -0.15924 -0.08532 -0.06336 -0.03607 1 1 C 1S -0.00006 -0.00270 0.00001 -0.00001 -0.02384 2 2S 0.00010 0.00688 0.00004 0.00003 0.06129 3 3S 0.00034 0.04437 -0.00024 0.00006 0.07435 4 4PX -0.00493 0.23734 0.00230 -0.00639 0.13298 5 4PY 0.28402 0.00433 -0.12778 0.36246 0.00189 6 4PZ -0.00031 0.07984 0.00032 -0.00086 -0.14867 7 5PX -0.00184 0.08936 0.00143 -0.00282 -0.05131 8 5PY 0.09213 0.00161 -0.06748 0.15496 -0.00052 9 5PZ 0.00030 0.01196 -0.00041 -0.00031 0.10373 10 2 C 1S 0.00005 0.00656 0.00000 0.00001 0.02529 11 2S -0.00009 -0.01110 -0.00002 -0.00001 -0.05050 12 3S -0.00032 -0.01503 0.00024 -0.00008 -0.21483 13 4PX 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28 O V V V V EIGENVALUES -- 0.11936 0.18546 0.24150 0.29484 0.31584 1 1 C 1S 0.00000 0.00002 0.00132 0.02735 -0.00022 2 2S -0.00012 -0.00001 0.00462 -0.05172 0.00035 3 3S 0.00034 -0.00044 -0.01868 -0.41346 0.00382 4 4PX 0.00439 0.00681 -0.07155 0.02595 0.00539 5 4PY -0.25112 -0.38765 -0.00028 -0.00246 -0.31611 6 4PZ 0.00057 0.00088 -0.02666 0.03656 0.00059 7 5PX 0.00325 0.00835 -0.13653 0.07718 0.01252 8 5PY -0.20024 -0.47058 0.00017 -0.00140 -0.69064 9 5PZ 0.00123 0.00075 -0.01112 -0.47002 0.00500 10 2 C 1S -0.00001 -0.00002 -0.00549 -0.02380 0.00025 11 2S 0.00005 0.00001 0.02038 0.02421 -0.00025 12 3S -0.00023 0.00045 0.02599 0.55540 -0.00576 13 4PX 0.00357 -0.00670 -0.01486 -0.01566 -0.00583 14 4PY -0.20067 0.37650 -0.00084 0.00270 0.34966 15 4PZ 0.00041 -0.00088 -0.01548 -0.02929 -0.00068 16 5PX 0.00499 -0.00842 -0.02637 0.14325 -0.01603 17 5PY -0.27709 0.48467 -0.00217 0.00641 0.80095 18 5PZ 0.00132 -0.00140 -0.01943 -0.30384 0.00009 19 3 C 1S 0.00000 -0.00001 -0.01089 -0.00010 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0.00024 -0.00193 -0.00784 35 5PY 0.00058 0.00021 -0.03343 0.00003 -0.00010 36 5PZ -0.02682 -0.01415 -0.00020 0.01437 0.01603 37 5 C 1S -0.00081 0.00708 0.00011 -0.00470 -0.00218 38 2S 0.00072 -0.01124 -0.00014 0.01720 0.00377 39 3S 0.01358 -0.04328 -0.00072 0.03544 0.01448 40 4PX -0.00809 0.05752 0.00099 -0.04490 -0.00589 41 4PY -0.00013 0.00120 -0.00563 -0.00069 -0.00010 42 4PZ -0.00096 0.05604 0.00087 -0.05091 0.00187 43 5PX -0.01369 0.02965 0.00052 -0.01086 -0.00093 44 5PY -0.00030 0.00059 -0.00091 -0.00013 0.00000 45 5PZ -0.03690 0.02408 0.00035 0.00033 0.01085 46 6 N 1S 0.01227 0.00181 0.00007 0.00590 -0.00054 47 2S -0.02652 0.00574 0.00004 -0.01000 0.00138 48 3S -0.00652 0.00671 0.00004 -0.01574 -0.00166 49 4PX 0.06824 -0.07141 -0.00246 0.03476 -0.00854 50 4PY 0.00084 -0.00275 0.07033 0.00102 -0.00012 51 4PZ -0.00455 -0.05520 -0.00080 0.09335 0.01290 52 5PX -0.02565 0.02714 -0.00014 -0.02355 0.00170 53 5PY -0.00061 -0.00012 0.02848 -0.00026 0.00004 54 5PZ -0.02500 -0.01308 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0.04098 55 7 H 1S 0.00000 0.01882 0.00555 0.00012 0.00915 56 2S -0.00004 0.04171 0.00573 0.00013 0.01225 57 8 H 1S -0.00040 -0.01708 -0.01327 -0.00027 -0.00720 58 2S -0.00074 -0.03708 -0.01117 -0.00021 0.00166 59 9 H 1S -0.00002 0.00208 0.00924 0.00017 0.00872 60 2S -0.00057 -0.01303 -0.00134 -0.00003 0.00973 61 10 H 1S -0.00020 -0.02081 -0.02089 -0.00037 0.00528 62 2S 0.00011 -0.04232 -0.00445 -0.00005 0.02001 63 11 H 1S 0.00232 -0.05400 0.04333 0.00076 0.00062 64 2S 0.00173 -0.06104 0.02610 0.00045 0.01487 65 12 H 1S -0.00007 -0.00025 0.00168 0.00005 0.00524 66 2S 0.00038 0.01665 0.00267 0.00019 -0.00487 67 13 H 1S -0.00015 -0.00296 0.00215 0.00004 0.00909 68 2S -0.00053 -0.01822 0.00082 -0.00008 0.01692 69 14 H 1S 0.00004 0.00453 -0.00110 -0.00012 -0.00984 70 2S -0.00024 0.00639 -0.00213 -0.00032 -0.02049 71 15 H 1S 0.00013 0.00150 -0.00139 -0.00005 -0.00673 72 2S 0.00035 -0.00349 0.00010 0.00014 0.00521 46 47 48 49 50 46 6 N 1S 1.04737 47 2S -0.09689 0.23116 48 3S -0.09998 0.18832 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0.00008 68 2S 0.05954 -0.00405 -0.00023 0.02948 -0.00138 69 14 H 1S 0.00063 -0.00396 -0.00003 0.00119 0.00036 70 2S -0.04548 0.00013 -0.00028 -0.02170 0.00192 71 15 H 1S 0.01572 -0.00571 0.00003 0.00833 0.00007 72 2S 0.05727 -0.00852 0.00024 0.02879 -0.00140 56 57 58 59 60 56 2S 0.07649 57 8 H 1S -0.01041 0.10895 58 2S -0.01881 0.08046 0.08174 59 9 H 1S -0.00297 -0.01172 0.00253 0.10727 60 2S -0.00027 0.00635 0.02054 0.07598 0.07730 61 10 H 1S -0.00298 0.00280 0.00272 -0.00460 -0.01062 62 2S -0.00028 -0.00136 0.00530 -0.01063 -0.02006 63 11 H 1S -0.01040 -0.00327 -0.00059 0.00281 -0.00135 64 2S -0.01880 -0.00061 0.00465 0.00271 0.00527 65 12 H 1S 0.00095 -0.00263 0.00108 -0.00007 0.00120 66 2S 0.00235 -0.00497 -0.00915 -0.00185 -0.00567 67 13 H 1S 0.00080 -0.00179 0.00409 0.00086 0.00353 68 2S -0.00078 0.00229 0.01434 0.00286 0.01009 69 14 H 1S 0.00094 0.00005 0.00062 -0.00001 0.00110 70 2S 0.00237 -0.00494 -0.01074 -0.00364 -0.00729 71 15 H 1S 0.00079 0.00202 0.00447 0.00082 0.00352 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0.00335 -0.00019 63 11 H 1S 0.00010 -0.00172 0.00000 0.00251 0.00000 64 2S 0.00273 -0.00430 0.00000 0.00900 0.00000 65 12 H 1S 0.00000 -0.00011 0.00000 -0.00030 0.00000 66 2S 0.00249 -0.00104 0.00000 0.00732 0.00000 67 13 H 1S 0.00000 -0.00001 0.00000 -0.00016 0.00000 68 2S -0.00048 0.00020 0.00000 -0.00364 0.00000 69 14 H 1S 0.00000 -0.00031 0.00000 -0.00011 0.00000 70 2S 0.00190 -0.00005 0.00001 0.00646 0.00000 71 15 H 1S 0.00000 -0.00008 0.00000 -0.00010 0.00000 72 2S -0.00034 -0.00084 0.00000 -0.00267 0.00000 56 57 58 59 60 56 2S 0.14103 57 8 H 1S 0.00000 0.21639 58 2S -0.00010 0.10762 0.15844 59 9 H 1S -0.00012 -0.00001 0.00016 0.21409 60 2S 0.00007 0.00036 0.00559 0.10282 0.15268 61 10 H 1S -0.00012 0.00000 0.00000 0.00000 0.00000 62 2S 0.00007 0.00000 0.00000 0.00000 -0.00010 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 0.00000 0.00003 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 66 2S 0.00000 -0.00019 -0.00186 0.00000 0.00000 67 13 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 68 2S 0.00000 0.00003 0.00164 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00007 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00001 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.21408 62 2S 0.10282 0.15267 63 11 H 1S -0.00001 0.00037 0.21639 64 2S 0.00016 0.00558 0.10762 0.15832 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.19995 66 2S 0.00000 0.00000 0.00000 -0.00006 0.09544 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.09069 68 2S 0.00000 0.00000 0.00000 0.00001 0.10742 69 14 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 70 2S 0.00000 0.00000 -0.00018 -0.00184 0.00015 71 15 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 72 2S 0.00000 0.00000 0.00003 0.00159 -0.00003 66 67 68 69 70 66 2S 0.11058 67 13 H 1S 0.07133 0.20884 68 2S 0.10959 0.14844 0.23611 69 14 H 1S 0.00015 0.00000 -0.00003 0.19985 70 2S 0.00256 0.00001 -0.00030 0.09530 0.11055 71 15 H 1S 0.00001 0.00000 0.00000 0.09063 0.07119 72 2S -0.00030 0.00000 -0.00002 0.10751 0.10937 71 72 71 15 H 1S 0.20884 72 2S 0.14867 0.23692 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99809 0.99904 0.99905 -0.00001 2 2S 0.74620 0.37282 0.37338 -0.00056 3 3S 0.45185 0.22933 0.22252 0.00681 4 4PX 0.88021 0.43742 0.44279 -0.00537 5 4PY 0.78872 0.42295 0.36577 0.05718 6 4PZ 0.92197 0.46094 0.46103 -0.00009 7 5PX 0.12103 0.05990 0.06114 -0.00124 8 5PY 0.30777 0.16794 0.13983 0.02811 9 5PZ 0.16650 0.08280 0.08369 -0.00089 10 2 C 1S 1.99815 0.99907 0.99908 -0.00001 11 2S 0.74212 0.36967 0.37245 -0.00277 12 3S 0.45817 0.22717 0.23100 -0.00382 13 4PX 0.91179 0.45391 0.45788 -0.00397 14 4PY 0.78083 0.39750 0.38333 0.01417 15 4PZ 0.92128 0.45727 0.46401 -0.00674 16 5PX 0.15224 0.07703 0.07521 0.00183 17 5PY 0.32746 0.17005 0.15741 0.01264 18 5PZ -0.03273 -0.01954 -0.01319 -0.00635 19 3 C 1S 1.99805 0.99901 0.99904 -0.00003 20 2S 0.72416 0.36768 0.35647 0.01121 21 3S 0.43023 0.23392 0.19631 0.03761 22 4PX 0.89082 0.45011 0.44071 0.00941 23 4PY 0.88655 0.58876 0.29779 0.29097 24 4PZ 0.88822 0.44923 0.43899 0.01023 25 5PX -0.01262 -0.00434 -0.00828 0.00394 26 5PY 0.37358 0.25594 0.11764 0.13829 27 5PZ 0.16890 0.08983 0.07907 0.01076 28 4 C 1S 1.99815 0.99907 0.99908 -0.00001 29 2S 0.74211 0.36967 0.37243 -0.00276 30 3S 0.45816 0.22718 0.23098 -0.00380 31 4PX 0.91967 0.45625 0.46342 -0.00717 32 4PY 0.78090 0.39762 0.38327 0.01435 33 4PZ 0.91332 0.45490 0.45842 -0.00352 34 5PX 0.07771 0.03905 0.03865 0.00040 35 5PY 0.32758 0.17015 0.15743 0.01272 36 5PZ 0.04174 0.01841 0.02333 -0.00492 37 5 C 1S 1.99809 0.99904 0.99905 -0.00001 38 2S 0.74621 0.37282 0.37339 -0.00057 39 3S 0.45191 0.22934 0.22257 0.00678 40 4PX 0.90045 0.44904 0.45141 -0.00237 41 4PY 0.78869 0.42283 0.36585 0.05698 42 4PZ 0.90168 0.44929 0.45240 -0.00311 43 5PX 0.13749 0.06906 0.06843 0.00063 44 5PY 0.30765 0.16783 0.13982 0.02801 45 5PZ 0.15026 0.07374 0.07652 -0.00278 46 6 N 1S 1.99866 0.99932 0.99934 -0.00002 47 2S 0.84894 0.43062 0.41832 0.01230 48 3S 0.70186 0.35638 0.34548 0.01091 49 4PX 0.92147 0.46476 0.45671 0.00805 50 4PY 0.96995 0.62415 0.34581 0.27834 51 4PZ 1.11625 0.56239 0.55386 0.00852 52 5PX -0.10163 -0.05209 -0.04953 -0.00256 53 5PY 0.35990 0.21391 0.14599 0.06792 54 5PZ 0.33790 0.16442 0.17348 -0.00906 55 7 H 1S 0.52842 0.25950 0.26892 -0.00942 56 2S 0.30195 0.13661 0.16534 -0.02873 57 8 H 1S 0.53319 0.26536 0.26782 -0.00246 58 2S 0.30193 0.14795 0.15398 -0.00602 59 9 H 1S 0.53056 0.26491 0.26565 -0.00073 60 2S 0.31068 0.15414 0.15654 -0.00239 61 10 H 1S 0.53056 0.26491 0.26565 -0.00074 62 2S 0.31067 0.15413 0.15654 -0.00241 63 11 H 1S 0.53319 0.26537 0.26782 -0.00245 64 2S 0.30196 0.14797 0.15398 -0.00601 65 12 H 1S 0.49414 0.24712 0.24702 0.00010 66 2S 0.40567 0.20244 0.20323 -0.00079 67 13 H 1S 0.51938 0.25954 0.25983 -0.00029 68 2S 0.59677 0.29808 0.29869 -0.00060 69 14 H 1S 0.49393 0.24702 0.24691 0.00011 70 2S 0.40544 0.20232 0.20312 -0.00080 71 15 H 1S 0.51940 0.25955 0.25984 -0.00029 72 2S 0.59757 0.29848 0.29909 -0.00061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529951 0.490657 -0.159520 -0.012290 -0.239649 0.442661 2 C 0.490657 5.352959 0.365616 -0.030919 -0.012302 -0.095533 3 C -0.159520 0.365616 5.620487 0.365440 -0.159476 0.004514 4 C -0.012290 -0.030919 0.365440 5.352913 0.490772 -0.095521 5 C -0.239649 -0.012302 -0.159476 0.490772 5.529834 0.442669 6 N 0.442661 -0.095533 0.004514 -0.095521 0.442669 6.497330 7 H 0.005205 -0.020896 0.307738 -0.020930 0.005212 -0.000197 8 H 0.319217 -0.062016 0.006813 -0.002553 0.009760 -0.031881 9 H -0.011004 0.266800 -0.005292 0.006842 0.001510 0.004215 10 H 0.001516 0.006846 -0.005246 0.266834 -0.011066 0.004214 11 H 0.009776 -0.002554 0.006818 -0.061910 0.319216 -0.031841 12 H 0.007046 0.000697 -0.000009 0.000056 -0.000047 0.011144 13 H -0.000780 -0.000087 0.000003 -0.000014 -0.000382 -0.004862 14 H -0.000049 0.000058 -0.000009 0.000693 0.007120 0.011353 15 H -0.000394 -0.000014 0.000003 -0.000084 -0.000739 -0.004955 7 8 9 10 11 12 1 C 0.005205 0.319217 -0.011004 0.001516 0.009776 0.007046 2 C -0.020896 -0.062016 0.266800 0.006846 -0.002554 0.000697 3 C 0.307738 0.006813 -0.005292 -0.005246 0.006818 -0.000009 4 C -0.020930 -0.002553 0.006842 0.266834 -0.061910 0.000056 5 C 0.005212 0.009760 0.001510 -0.011066 0.319216 -0.000047 6 N -0.000197 -0.031881 0.004215 0.004214 -0.031841 0.011144 7 H 0.554919 -0.000097 -0.000244 -0.000247 -0.000097 0.000000 8 H -0.000097 0.590058 0.006104 0.000005 0.000033 -0.002002 9 H -0.000244 0.006104 0.572407 -0.000102 0.000005 -0.000003 10 H -0.000247 0.000005 -0.000102 0.572382 0.006097 0.000000 11 H -0.000097 0.000033 0.000005 0.006097 0.589961 -0.000063 12 H 0.000000 -0.002002 -0.000003 0.000000 -0.000063 0.501413 13 H 0.000000 0.001736 0.000001 0.000000 0.000009 0.379028 14 H 0.000000 -0.000066 0.000000 -0.000003 -0.001982 0.002862 15 H 0.000000 0.000010 0.000000 0.000001 0.001682 -0.000319 13 14 15 1 C -0.000780 -0.000049 -0.000394 2 C -0.000087 0.000058 -0.000014 3 C 0.000003 -0.000009 0.000003 4 C -0.000014 0.000693 -0.000084 5 C -0.000382 0.007120 -0.000739 6 N -0.004862 0.011353 -0.004955 7 H 0.000000 0.000000 0.000000 8 H 0.001736 -0.000066 0.000010 9 H 0.000001 0.000000 0.000000 10 H 0.000000 -0.000003 0.000001 11 H 0.000009 -0.001982 0.001682 12 H 0.379028 0.002862 -0.000319 13 H 0.741841 -0.000324 -0.000024 14 H -0.000324 0.501013 0.378705 15 H -0.000024 0.378705 0.743097 Mulliken atomic charges: 1 1 C -0.382341 2 C -0.259313 3 C -0.347880 4 C -0.259330 5 C -0.382431 6 N -0.153310 7 H 0.169636 8 H 0.164880 9 H 0.158760 10 H 0.158769 11 H 0.164849 12 H 0.100196 13 H -0.116146 14 H 0.100628 15 H -0.116968 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.217461 2 C -0.100553 3 C -0.178244 4 C -0.100561 5 C -0.217581 6 N -0.185600 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.136101 0.087034 -0.051780 0.018545 0.020668 -0.127786 2 C 0.087034 0.098706 -0.195702 0.027451 0.018512 -0.031684 3 C -0.051780 -0.195702 0.969145 -0.195909 -0.051729 0.039567 4 C 0.018545 0.027451 -0.195909 0.099243 0.087023 -0.031708 5 C 0.020668 0.018512 -0.051729 0.087023 0.135596 -0.127656 6 N -0.127786 -0.031684 0.039567 -0.031708 -0.127656 0.655736 7 H 0.000057 -0.001762 -0.001425 -0.001761 0.000056 0.000002 8 H 0.002796 -0.000104 0.000145 0.000048 -0.000030 -0.000357 9 H -0.001457 0.002423 -0.000033 0.000073 -0.000024 -0.000067 10 H -0.000024 0.000073 -0.000034 0.002422 -0.001458 -0.000068 11 H -0.000031 0.000048 0.000145 -0.000107 0.002794 -0.000359 12 H -0.000322 -0.000026 0.000000 -0.000004 -0.000070 -0.000864 13 H 0.000179 0.000009 0.000000 0.000001 0.000021 0.000254 14 H -0.000072 -0.000004 0.000000 -0.000026 -0.000324 -0.000874 15 H 0.000021 0.000001 0.000000 0.000009 0.000179 0.000257 7 8 9 10 11 12 1 C 0.000057 0.002796 -0.001457 -0.000024 -0.000031 -0.000322 2 C -0.001762 -0.000104 0.002423 0.000073 0.000048 -0.000026 3 C -0.001425 0.000145 -0.000033 -0.000034 0.000145 0.000000 4 C -0.001761 0.000048 0.000073 0.002422 -0.000107 -0.000004 5 C 0.000056 -0.000030 -0.000024 -0.001458 0.002794 -0.000070 6 N 0.000002 -0.000357 -0.000067 -0.000068 -0.000359 -0.000864 7 H -0.033784 0.000003 0.000230 0.000231 0.000003 0.000000 8 H 0.000003 -0.011161 0.000075 0.000000 -0.000006 0.000236 9 H 0.000230 0.000075 -0.004351 0.000003 0.000000 0.000000 10 H 0.000231 0.000000 0.000003 -0.004369 0.000075 0.000000 11 H 0.000003 -0.000006 0.000000 0.000075 -0.011132 0.000006 12 H 0.000000 0.000236 0.000000 0.000000 0.000006 -0.001100 13 H 0.000000 -0.000133 0.000000 0.000000 -0.000001 0.001541 14 H 0.000000 0.000006 0.000000 0.000000 0.000232 -0.000133 15 H 0.000000 -0.000001 0.000000 0.000000 -0.000129 0.000050 13 14 15 1 C 0.000179 -0.000072 0.000021 2 C 0.000009 -0.000004 0.000001 3 C 0.000000 0.000000 0.000000 4 C 0.000001 -0.000026 0.000009 5 C 0.000021 -0.000324 0.000179 6 N 0.000254 -0.000874 0.000257 7 H 0.000000 0.000000 0.000000 8 H -0.000133 0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000001 0.000232 -0.000129 12 H 0.001541 -0.000133 0.000050 13 H -0.002791 0.000049 -0.000016 14 H 0.000049 -0.001110 0.001559 15 H -0.000016 0.001559 -0.002826 Mulliken atomic spin densities: 1 1 C 0.083928 2 C 0.004975 3 C 0.512389 4 C 0.005299 5 C 0.083559 6 N 0.374393 7 H -0.038150 8 H -0.008484 9 H -0.003129 10 H -0.003150 11 H -0.008463 12 H -0.000686 13 H -0.000887 14 H -0.000696 15 H -0.000897 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1149.3312 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8118 Y= -0.0163 Z= 0.4425 Tot= 7.8243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8438 YY= -47.0301 ZZ= -54.9299 XY= 0.0694 XZ= 2.9106 YZ= 0.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5759 YY= 6.2378 ZZ= -1.6619 XY= 0.0694 XZ= 2.9106 YZ= 0.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -236.0655 YYY= -0.3716 ZZZ= -4.2041 XYY= -73.1809 XXY= 0.1763 XXZ= 5.2410 XZZ= -88.7396 YZZ= -0.1653 YYZ= -10.9439 XYZ= -0.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.4916 YYYY= -56.4417 ZZZZ= -747.9800 XXXY= -0.5338 XXXZ= 42.2558 YYYX= -2.5155 YYYZ= -0.5115 ZZZX= 34.0796 ZZZY= -0.0862 XXYY= -197.5377 XXZZ= -332.1776 YYZZ= -131.2872 XXYZ= -0.4003 YYXZ= -7.0748 ZZXY= -0.1594 N-N= 2.269709401903D+02 E-N=-1.044459805751D+03 KE= 2.492841959856D+02 Orbital energies and kinetic energies (alpha): 1 2 19 O -0.18725 1.05998 20 O -0.15924 1.40552 21 O -0.08532 1.25376 22 O -0.06336 1.09902 23 O -0.03607 1.75824 24 O 0.11936 1.49254 25 V 0.18546 1.28348 26 V 0.24150 0.62814 27 V 0.29484 0.65767 28 V 0.31584 1.57732 29 V 0.32357 1.05716 Orbital energies and kinetic energies (beta): 1 2 19 O -0.16570 0.98921 20 O -0.15657 1.40578 21 O -0.05161 1.09372 22 O -0.04911 1.19731 23 O -0.02584 1.73444 24 V 0.18933 1.27068 25 V 0.20459 1.39370 26 V 0.24223 0.63589 27 V 0.29476 0.65539 28 V 0.32705 1.09788 29 V 0.33354 1.03385 Total kinetic energy from orbitals= 2.492841959856D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00335 3.76520 1.34352 1.25594 2 C(13) -0.01087 -12.21796 -4.35967 -4.07547 3 C(13) 0.06294 70.75286 25.24638 23.60061 4 C(13) -0.01082 -12.16311 -4.34010 -4.05718 5 C(13) 0.00330 3.70660 1.32261 1.23639 6 N(14) 0.09448 30.52551 10.89226 10.18221 7 H(1) -0.00782 -34.96249 -12.47549 -11.66223 8 H(1) -0.00212 -9.48304 -3.38379 -3.16320 9 H(1) -0.00065 -2.92573 -1.04397 -0.97592 10 H(1) -0.00066 -2.94620 -1.05128 -0.98275 11 H(1) -0.00212 -9.46130 -3.37603 -3.15595 12 H(1) 0.00009 0.38959 0.13901 0.12995 13 H(1) -0.00025 -1.13799 -0.40606 -0.37959 14 H(1) 0.00009 0.39835 0.14214 0.13288 15 H(1) -0.00026 -1.15624 -0.41258 -0.38568 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.045731 0.102416 -0.056685 2 Atom -0.016121 0.029068 -0.012947 3 Atom -0.272440 0.531493 -0.259053 4 Atom -0.013376 0.029401 -0.016025 5 Atom -0.052186 0.102053 -0.049866 6 Atom -0.471363 0.930062 -0.458699 7 Atom -0.032805 -0.000120 0.032925 8 Atom 0.005644 -0.005337 -0.000307 9 Atom 0.007258 -0.004232 -0.003026 10 Atom 0.004205 -0.004231 0.000026 11 Atom 0.012218 -0.005338 -0.006880 12 Atom -0.002577 -0.002853 0.005431 13 Atom -0.001244 -0.001783 0.003026 14 Atom 0.000124 -0.002860 0.002736 15 Atom 0.000573 -0.001783 0.001210 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002577 -0.006433 -0.000487 2 Atom -0.000801 0.003182 -0.000005 3 Atom -0.014322 -0.003030 -0.001791 4 Atom -0.000778 -0.003296 -0.000159 5 Atom -0.002711 0.008372 -0.000193 6 Atom -0.024657 -0.002866 -0.003522 7 Atom -0.000612 -0.014723 -0.000191 8 Atom 0.000221 0.010161 0.000191 9 Atom 0.000200 -0.001790 -0.000029 10 Atom 0.000162 0.005050 0.000101 11 Atom 0.000302 -0.004524 -0.000083 12 Atom -0.000015 0.001891 -0.000063 13 Atom -0.000013 0.001528 -0.000037 14 Atom -0.000054 -0.004246 0.000072 15 Atom -0.000039 -0.002609 0.000042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0597 -8.007 -2.857 -2.671 0.4204 0.0094 0.9073 1 C(13) Bbb -0.0428 -5.742 -2.049 -1.915 0.9072 0.0147 -0.4205 Bcc 0.1025 13.749 4.906 4.586 -0.0173 0.9998 -0.0024 Baa -0.0181 -2.429 -0.867 -0.810 0.8507 0.0144 -0.5254 2 C(13) Bbb -0.0110 -1.474 -0.526 -0.492 0.5253 0.0106 0.8509 Bcc 0.0291 3.903 1.393 1.302 -0.0178 0.9998 -0.0015 Baa -0.2734 -36.681 -13.089 -12.235 0.9777 0.0179 0.2094 3 C(13) Bbb -0.2584 -34.675 -12.373 -11.566 -0.2094 -0.0016 0.9778 Bcc 0.5318 71.356 25.462 23.802 -0.0178 0.9998 -0.0022 Baa -0.0183 -2.450 -0.874 -0.817 0.5606 0.0119 0.8280 4 C(13) Bbb -0.0112 -1.497 -0.534 -0.499 0.8279 0.0137 -0.5608 Bcc 0.0294 3.947 1.408 1.317 -0.0180 0.9998 -0.0022 Baa -0.0595 -7.984 -2.849 -2.663 0.7549 0.0119 -0.6557 5 C(13) Bbb -0.0426 -5.717 -2.040 -1.907 0.6556 0.0133 0.7550 Bcc 0.1021 13.701 4.889 4.570 -0.0177 0.9998 -0.0022 Baa -0.4724 -18.220 -6.501 -6.078 0.9778 0.0177 0.2087 6 N(14) Bbb -0.4581 -17.667 -6.304 -5.893 -0.2088 -0.0012 0.9780 Bcc 0.9305 35.887 12.806 11.971 -0.0176 0.9998 -0.0025 Baa -0.0360 -19.188 -6.847 -6.401 0.9777 0.0178 0.2090 7 H(1) Bbb -0.0001 -0.058 -0.021 -0.019 -0.0178 0.9998 -0.0021 Bcc 0.0361 19.247 6.868 6.420 -0.2090 -0.0016 0.9779 Baa -0.0079 -4.225 -1.508 -1.409 -0.5994 -0.0079 0.8004 8 H(1) Bbb -0.0053 -2.850 -1.017 -0.951 -0.0173 0.9998 -0.0030 Bcc 0.0133 7.075 2.525 2.360 0.8002 0.0157 0.5995 Baa -0.0042 -2.260 -0.806 -0.754 -0.0177 0.9998 -0.0020 9 H(1) Bbb -0.0033 -1.776 -0.634 -0.592 0.1666 0.0049 0.9860 Bcc 0.0076 4.036 1.440 1.346 0.9859 0.0172 -0.1666 Baa -0.0042 -2.259 -0.806 -0.754 -0.0170 0.9998 -0.0035 10 H(1) Bbb -0.0033 -1.787 -0.638 -0.596 -0.5556 -0.0066 0.8314 Bcc 0.0076 4.046 1.444 1.350 0.8313 0.0161 0.5557 Baa -0.0079 -4.214 -1.504 -1.406 0.2193 0.0055 0.9756 11 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 -0.0177 0.9998 -0.0017 Bcc 0.0132 7.065 2.521 2.357 0.9755 0.0169 -0.2194 Baa -0.0030 -1.601 -0.571 -0.534 0.9758 0.0067 -0.2188 12 H(1) Bbb -0.0029 -1.523 -0.543 -0.508 -0.0049 1.0000 0.0087 Bcc 0.0059 3.124 1.115 1.042 0.2188 -0.0074 0.9757 Baa -0.0018 -0.951 -0.339 -0.317 0.0131 0.9999 0.0036 13 H(1) Bbb -0.0017 -0.925 -0.330 -0.309 0.9521 -0.0113 -0.3057 Bcc 0.0035 1.876 0.670 0.626 0.3056 -0.0074 0.9521 Baa -0.0030 -1.607 -0.573 -0.536 0.8044 0.0048 0.5941 14 H(1) Bbb -0.0029 -1.526 -0.545 -0.509 0.0023 0.9999 -0.0112 Bcc 0.0059 3.133 1.118 1.045 -0.5941 0.0103 0.8043 Baa -0.0018 -0.952 -0.340 -0.317 0.0262 0.9996 0.0088 15 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.7483 -0.0254 0.6629 Bcc 0.0035 1.878 0.670 0.627 -0.6629 0.0107 0.7486 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 20:45:48 2008, MaxMem= 62914560 cpu: 1.0 (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= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:45:49 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 20:45:50 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 20:45:57 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.07338331D+00-6.40038323D-03 1.74105315D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031224352 -0.000527383 0.029283622 2 6 -0.012776665 -0.000305458 -0.037661639 3 6 -0.009138378 -0.000062157 0.042716157 4 6 0.027051256 0.000416793 -0.029127815 5 6 0.016518136 0.000421485 0.039532666 6 7 0.010677042 0.000051287 -0.049827900 7 1 -0.000562305 -0.000003520 0.002567445 8 1 -0.003828034 -0.000065925 -0.001764090 9 1 -0.003985305 -0.000065514 0.000321683 10 1 0.003513272 0.000063572 0.001913563 11 1 0.004203997 0.000063301 -0.000044064 12 1 0.001151947 -0.000015339 0.003578412 13 1 -0.000741329 0.000019490 -0.002408806 14 1 -0.002468337 0.000040243 0.002811073 15 1 0.001609054 -0.000030875 -0.001890306 ------------------------------------------------------------------- Cartesian Forces: Max 0.049827900 RMS 0.015951832 Leave Link 716 at Sun Jun 1 20:45:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034696170 RMS 0.008102239 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=-1.18018140D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02342314 RMS(Int)= 0.00025934 Iteration 2 RMS(Cart)= 0.00038305 RMS(Int)= 0.00009327 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66145 -0.00993 0.00000 -0.02173 -0.02173 2.63972 R2 2.56649 0.03190 0.00000 0.06521 0.06507 2.63157 R3 2.05436 0.00395 0.00000 0.01088 0.01088 2.06524 R4 5.88956 0.00498 0.00000 0.02164 0.02188 5.91143 R5 2.66064 0.03469 0.00000 0.07335 0.07342 2.73406 R6 2.05271 0.00392 0.00000 0.01076 0.01076 2.06347 R7 2.66072 0.03470 0.00000 0.07338 0.07344 2.73416 R8 2.05422 0.00263 0.00000 0.00723 0.00723 2.06146 R9 2.66157 -0.00993 0.00000 -0.02174 -0.02175 2.63982 R10 2.05268 0.00392 0.00000 0.01076 0.01076 2.06344 R11 2.56642 0.03186 0.00000 0.06521 0.06507 2.63149 R12 2.05442 0.00394 0.00000 0.01086 0.01086 2.06528 R13 5.89874 0.00504 0.00000 0.02181 0.02205 5.92079 R14 5.22303 -0.00535 0.00000 -0.05299 -0.05322 5.16981 R15 5.21489 -0.00543 0.00000 -0.05370 -0.05393 5.16096 R16 1.40856 0.00230 0.00000 0.00580 0.00580 1.41436 R17 1.40882 0.00226 0.00000 0.00571 0.00571 1.41453 A1 2.14729 0.00099 0.00000 0.01678 0.01661 2.16390 A2 2.11187 -0.00051 0.00000 -0.00787 -0.00788 2.10398 A3 2.02403 -0.00048 0.00000 -0.00891 -0.00872 2.01531 A4 0.93465 0.00297 0.00000 0.01855 0.01835 0.95300 A5 2.07096 0.00412 0.00000 0.01836 0.01839 2.08935 A6 2.09598 -0.00287 0.00000 -0.01390 -0.01392 2.08206 A7 2.11625 -0.00125 0.00000 -0.00446 -0.00447 2.11178 A8 2.07276 -0.00773 0.00000 -0.03872 -0.03861 2.03415 A9 2.10537 0.00386 0.00000 0.01930 0.01925 2.12462 A10 2.10505 0.00388 0.00000 0.01942 0.01937 2.12442 A11 2.07081 0.00413 0.00000 0.01833 0.01836 2.08917 A12 2.11619 -0.00123 0.00000 -0.00433 -0.00434 2.11185 A13 2.09618 -0.00290 0.00000 -0.01400 -0.01402 2.08216 A14 2.14739 0.00100 0.00000 0.01681 0.01663 2.16403 A15 2.11169 -0.00052 0.00000 -0.00780 -0.00782 2.10387 A16 2.02410 -0.00048 0.00000 -0.00901 -0.00882 2.01528 A17 0.94128 0.00294 0.00000 0.01861 0.01841 0.95968 A18 2.05716 -0.00251 0.00000 -0.03157 -0.03138 2.02578 A19 2.61679 0.00471 0.00000 0.01408 0.01414 2.63093 A20 2.62435 0.00470 0.00000 0.01435 0.01442 2.63876 A21 1.01679 0.00689 0.00000 -0.00312 -0.00279 1.01400 A22 2.26699 -0.00209 0.00000 -0.00087 -0.00081 2.26619 A23 2.71766 0.00355 0.00000 0.00939 0.00933 2.72698 A24 2.27701 -0.00209 0.00000 -0.00087 -0.00080 2.27620 A25 2.72678 0.00354 0.00000 0.00929 0.00922 2.73601 A26 3.12174 0.00011 0.00000 0.00020 0.00020 3.12194 A27 3.11387 0.00018 0.00000 0.00048 0.00048 3.11435 D1 0.00011 -0.00003 0.00000 -0.00066 -0.00066 -0.00055 D2 -3.14150 0.00003 0.00000 -0.00034 -0.00034 3.14134 D3 -3.14153 -0.00010 0.00000 -0.00015 -0.00015 3.14150 D4 0.00004 -0.00005 0.00000 0.00017 0.00017 0.00020 D5 -3.12103 -0.00014 0.00000 -0.00024 -0.00024 -3.12128 D6 0.00810 -0.00007 0.00000 -0.00009 -0.00009 0.00801 D7 -0.00009 0.00001 0.00000 0.00034 0.00034 0.00025 D8 3.09089 -0.00022 0.00000 -0.00081 -0.00082 3.09007 D9 3.14155 0.00008 0.00000 -0.00014 -0.00014 3.14141 D10 -0.05065 -0.00015 0.00000 -0.00130 -0.00130 -0.05196 D11 0.02116 -0.00013 0.00000 -0.00070 -0.00070 0.02045 D12 -0.00003 0.00001 0.00000 0.00026 0.00026 0.00024 D13 -3.14155 0.00002 0.00000 0.00032 0.00032 -3.14123 D14 3.14159 -0.00004 0.00000 -0.00006 -0.00006 3.14152 D15 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00006 D16 -0.00006 0.00001 0.00000 0.00040 0.00040 0.00033 D17 3.14158 -0.00004 0.00000 0.00006 0.00006 -3.14155 D18 3.14146 0.00001 0.00000 0.00033 0.00033 -3.14139 D19 -0.00008 -0.00004 0.00000 -0.00001 -0.00001 -0.00009 D20 0.00008 -0.00003 0.00000 -0.00075 -0.00074 -0.00067 D21 -3.14150 -0.00010 0.00000 0.00002 0.00002 -3.14148 D22 -3.14156 0.00002 0.00000 -0.00041 -0.00041 3.14122 D23 0.00005 -0.00005 0.00000 0.00035 0.00035 0.00040 D24 -3.11488 -0.00015 0.00000 -0.00024 -0.00025 -3.11513 D25 0.00921 -0.00006 0.00000 -0.00002 -0.00002 0.00919 D26 0.00000 0.00002 0.00000 0.00037 0.00037 0.00037 D27 3.10500 -0.00019 0.00000 -0.00061 -0.00062 3.10438 D28 3.14157 0.00009 0.00000 -0.00035 -0.00035 3.14122 D29 -0.03661 -0.00012 0.00000 -0.00133 -0.00134 -0.03796 D30 0.02725 -0.00017 0.00000 -0.00112 -0.00112 0.02613 D31 -3.10740 0.00000 0.00000 0.00072 0.00071 -3.10669 D32 3.10296 0.00017 0.00000 -0.00050 -0.00049 3.10247 D33 -3.09860 0.00003 0.00000 0.00092 0.00091 -3.09769 D34 3.10380 0.00016 0.00000 -0.00060 -0.00058 3.10322 Item Value Threshold Converged? Maximum Force 0.034696 0.000450 NO RMS Force 0.008102 0.000300 NO Maximum Displacement 0.078969 0.001800 NO RMS Displacement 0.023252 0.001200 NO Predicted change in Energy=-6.111411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:46:00 2008, MaxMem= 62914560 cpu: 1.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491875 -0.016986 -0.434554 2 6 0 0.151759 -0.019578 0.920285 3 6 0 1.195756 0.001065 1.921724 4 6 0 2.558166 0.023898 1.435201 5 6 0 2.801985 0.025441 0.059711 6 7 0 1.801179 0.005282 -0.908330 7 1 0 0.967627 -0.000623 2.988479 8 1 0 -0.285577 -0.032501 -1.202481 9 1 0 -0.901822 -0.037505 1.206604 10 1 0 3.402374 0.040285 2.127546 11 1 0 3.825588 0.042456 -0.322882 12 1 0 0.993228 0.034238 -3.521888 13 1 0 0.502884 0.037145 -4.087333 14 1 0 3.589189 -0.036735 -2.972294 15 1 0 4.262741 -0.042497 -3.298800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396881 0.000000 3 C 2.459232 1.446802 0.000000 4 C 2.786972 2.461265 1.446854 0.000000 5 C 2.362775 2.786811 2.459199 1.396933 0.000000 6 N 1.392565 2.462731 2.894091 2.462826 1.392523 7 H 3.455975 2.223382 1.090877 2.223306 3.455898 8 H 1.092880 2.167387 3.457765 3.879101 3.336095 9 H 2.153187 1.091939 2.216465 3.468075 3.877823 10 H 3.877968 3.468077 2.216542 1.091923 2.153283 11 H 3.336112 3.878961 3.457743 2.167385 1.092900 12 H 3.128196 4.521490 5.447480 5.198256 4.012422 13 H 3.653196 5.020234 6.048979 5.892600 4.741727 14 H 4.004231 5.193110 5.448060 4.526885 3.133146 15 H 4.735397 5.890788 6.054929 5.031972 3.663061 6 7 8 9 10 6 N 0.000000 7 H 3.984968 0.000000 8 H 2.107725 4.374436 0.000000 9 H 3.432345 2.582882 2.486659 0.000000 10 H 3.432432 2.582803 4.969443 4.402304 0.000000 11 H 2.107691 4.374347 4.204877 4.969318 2.486707 12 H 2.735747 6.510511 2.649424 5.094605 6.141671 13 H 3.434042 7.091159 2.991470 5.477640 6.857971 14 H 2.731060 6.511890 4.259821 6.134523 5.103841 15 H 3.431605 7.098550 5.008179 6.853568 5.494753 11 12 13 14 15 11 H 0.000000 12 H 4.272701 0.000000 13 H 5.021104 0.748447 0.000000 14 H 2.661116 2.654451 3.282386 0.000000 15 H 3.009054 3.278014 3.842481 0.748539 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0786854 3.2883158 1.9962326 Leave Link 202 at Sun Jun 1 20:46:02 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.2465015800 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 20:46:04 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= 5933. 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 20:46:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:46:06 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. of initial guess= 0.7595 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= -250.814326878888 Leave Link 401 at Sun Jun 1 20:46:08 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.554611207082 DIIS: error= 3.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.554611207082 IErMin= 1 ErrMin= 3.72D-03 ErrMax= 3.72D-03 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 4.50D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 GapD= 0.077 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.73D-03 MaxDP=2.06D-02 OVMax= 1.88D-02 Cycle 2 Pass 0 IDiag 1: E= -250.555689701700 Delta-E= -0.001078494618 Rises=F Damp=T DIIS: error= 2.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.555689701700 IErMin= 2 ErrMin= 2.65D-03 ErrMax= 2.65D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 4.50D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: -0.506D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D+00 0.149D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=1.57D-02 DE=-1.08D-03 OVMax= 8.60D-03 Cycle 3 Pass 0 IDiag 1: E= -250.556688361320 Delta-E= -0.000998659620 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.556688361320 IErMin= 3 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 7.84D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: -0.485D+00 0.930D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.475D+00 0.912D+00 0.563D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=4.24D-03 DE=-9.99D-04 OVMax= 5.35D-03 Cycle 4 Pass 0 IDiag 1: E= -250.556886923880 Delta-E= -0.000198562560 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.556886923880 IErMin= 4 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 7.84D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: -0.211D+00 0.392D+00 0.287D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.390D+00 0.286D+00 0.534D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=7.79D-04 DE=-1.99D-04 OVMax= 1.34D-03 Cycle 5 Pass 0 IDiag 1: E= -250.556891720999 Delta-E= -0.000004797119 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.556891720999 IErMin= 5 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 EnCoef did 1 forward-backward iterations Coeff-Com: -0.379D-01 0.645D-01 0.738D-01 0.282D+00 0.618D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.433D-02 0.996D+00 Coeff: -0.378D-01 0.644D-01 0.736D-01 0.281D+00 0.619D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=7.44D-04 DE=-4.80D-06 OVMax= 9.41D-04 Cycle 6 Pass 0 IDiag 1: E= -250.556892201756 Delta-E= -0.000000480757 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.556892201756 IErMin= 6 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 2.53D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.138D-01-0.291D-01 0.535D-04 0.104D+00 0.457D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.304D+00 0.696D+00 Coeff: 0.138D-01-0.291D-01 0.534D-04 0.104D+00 0.457D+00 0.454D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=2.67D-04 DE=-4.81D-07 OVMax= 3.21D-04 Cycle 7 Pass 0 IDiag 1: E= -250.556892598007 Delta-E= -0.000000396251 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.556892598007 IErMin= 7 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-02-0.145D-01-0.109D-01-0.203D-01-0.249D-02 0.118D+00 Coeff-Com: 0.922D+00 Coeff: 0.789D-02-0.145D-01-0.109D-01-0.203D-01-0.249D-02 0.118D+00 Coeff: 0.922D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.05D-04 DE=-3.96D-07 OVMax= 1.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -250.556899142910 Delta-E= -0.000006544904 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.556899142910 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=1.05D-04 DE=-6.54D-06 OVMax= 2.11D-04 Cycle 9 Pass 1 IDiag 1: E= -250.556899187716 Delta-E= -0.000000044806 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.556899187716 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D+00 0.634D+00 Coeff: 0.366D+00 0.634D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.99D-05 DE=-4.48D-08 OVMax= 6.64D-05 Cycle 10 Pass 1 IDiag 1: E= -250.556899195411 Delta-E= -0.000000007695 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.556899195411 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.372D+00 0.641D+00 Coeff: -0.134D-01 0.372D+00 0.641D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.59D-05 DE=-7.69D-09 OVMax= 7.09D-05 Cycle 11 Pass 1 IDiag 1: E= -250.556899199021 Delta-E= -0.000000003610 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.556899199021 IErMin= 4 ErrMin= 7.37D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.210D+00 0.449D+00 0.378D+00 Coeff: -0.374D-01 0.210D+00 0.449D+00 0.378D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=1.82D-05 DE=-3.61D-09 OVMax= 3.50D-05 Cycle 12 Pass 1 IDiag 1: E= -250.556899200474 Delta-E= -0.000000001453 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.556899200474 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.101D-01 0.462D-01 0.134D+00 0.817D+00 Coeff: -0.730D-02 0.101D-01 0.462D-01 0.134D+00 0.817D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=1.21D-05 DE=-1.45D-09 OVMax= 4.00D-05 Cycle 13 Pass 1 IDiag 1: E= -250.556899200883 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.556899200883 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 9.38D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.102D+00-0.196D+00-0.107D+00 0.422D+00 0.969D+00 Coeff: 0.146D-01-0.102D+00-0.196D+00-0.107D+00 0.422D+00 0.969D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.63D-05 DE=-4.09D-10 OVMax= 5.66D-05 Cycle 14 Pass 1 IDiag 1: E= -250.556899201255 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.556899201255 IErMin= 7 ErrMin= 8.23D-07 ErrMax= 8.23D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 9.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-02-0.179D-01-0.308D-01-0.739D-01-0.290D+00 0.316D+00 Coeff-Com: 0.109D+01 Coeff: 0.497D-02-0.179D-01-0.308D-01-0.739D-01-0.290D+00 0.316D+00 Coeff: 0.109D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=1.12D-05 DE=-3.72D-10 OVMax= 4.10D-05 Cycle 15 Pass 1 IDiag 1: E= -250.556899201422 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.556899201422 IErMin= 8 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.574D-01 0.120D+00 0.290D-01-0.483D+00-0.297D+00 Coeff-Com: 0.612D+00 0.969D+00 Coeff: -0.679D-02 0.574D-01 0.120D+00 0.290D-01-0.483D+00-0.297D+00 Coeff: 0.612D+00 0.969D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=8.57D-06 DE=-1.67D-10 OVMax= 3.21D-05 Cycle 16 Pass 1 IDiag 1: E= -250.556899201490 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.556899201490 IErMin= 9 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-02 0.143D-01 0.323D-01 0.331D-01-0.112D-02-0.942D-01 Coeff-Com: -0.385D+00 0.255D+00 0.115D+01 Coeff: -0.257D-02 0.143D-01 0.323D-01 0.331D-01-0.112D-02-0.942D-01 Coeff: -0.385D+00 0.255D+00 0.115D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=4.54D-06 DE=-6.77D-11 OVMax= 1.60D-05 Cycle 17 Pass 1 IDiag 1: E= -250.556899201502 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.556899201502 IErMin=10 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03-0.461D-02-0.783D-02-0.468D-02 0.452D-01 0.299D-01 Coeff-Com: -0.889D-01-0.495D-01 0.961D-02 0.107D+01 Coeff: 0.493D-03-0.461D-02-0.783D-02-0.468D-02 0.452D-01 0.299D-01 Coeff: -0.889D-01-0.495D-01 0.961D-02 0.107D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=7.01D-07 DE=-1.23D-11 OVMax= 2.47D-06 Cycle 18 Pass 1 IDiag 1: E= -250.556899201503 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.556899201503 IErMin=11 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 6.27D-14 BMatP= 2.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.361D-02-0.673D-02-0.511D-02 0.223D-01 0.218D-01 Coeff-Com: -0.242D-01-0.397D-01-0.754D-01 0.497D+00 0.613D+00 Coeff: 0.446D-03-0.361D-02-0.673D-02-0.511D-02 0.223D-01 0.218D-01 Coeff: -0.242D-01-0.397D-01-0.754D-01 0.497D+00 0.613D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.88D-07 DE=-8.53D-13 OVMax= 1.06D-06 Cycle 19 Pass 1 IDiag 1: E= -250.556899201503 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.556899201503 IErMin=12 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 1.44D-14 BMatP= 6.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-04 0.509D-04-0.121D-03-0.104D-02-0.633D-02 0.710D-03 Coeff-Com: 0.227D-01 0.165D-02-0.530D-01-0.155D+00 0.341D+00 0.850D+00 Coeff: 0.363D-04 0.509D-04-0.121D-03-0.104D-02-0.633D-02 0.710D-03 Coeff: 0.227D-01 0.165D-02-0.530D-01-0.155D+00 0.341D+00 0.850D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=1.35D-07 DE= 5.12D-13 OVMax= 3.90D-07 SCF Done: E(UB+HF-LYP) = -250.556899202 A.U. after 19 cycles Convg = 0.7621D-08 -V/T = 2.0064 S**2 = 0.7607 KE= 2.489657266554D+02 PE=-1.038758913138D+03 EE= 3.149897857006D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7500 Leave Link 502 at Sun Jun 1 20:46:37 2008, MaxMem= 62914560 cpu: 55.7 (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= 1167 LenP2D= 5933. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:46:38 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 20:46:40 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 20:46:46 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.07795248D+00-6.47538564D-03 1.94747273D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004894180 -0.000049286 0.011704055 2 6 0.002729323 0.000004684 -0.007089229 3 6 -0.001555608 -0.000009178 0.007320482 4 6 0.000385290 0.000030448 -0.007613985 5 6 -0.000305494 -0.000004357 0.012722219 6 7 0.004169373 0.000010641 -0.019497137 7 1 0.000259642 0.000002934 -0.001232308 8 1 0.000223530 0.000004427 0.000022404 9 1 -0.000429648 -0.000003268 0.000758549 10 1 0.000081313 0.000002041 0.000864981 11 1 -0.000214036 -0.000002462 -0.000065644 12 1 -0.000337422 -0.000007949 0.002097362 13 1 0.000650109 0.000013028 -0.000938008 14 1 -0.000547433 0.000025503 0.002050502 15 1 -0.000214759 -0.000017206 -0.001104243 ------------------------------------------------------------------- Cartesian Forces: Max 0.019497137 RMS 0.004489584 Leave Link 716 at Sun Jun 1 20:46:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004937297 RMS 0.001640564 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= 1.11D+00 RLast= 1.84D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01309 0.01315 0.01358 Eigenvalues --- 0.01563 0.01684 0.01686 0.01768 0.01818 Eigenvalues --- 0.01983 0.01985 0.04086 0.05378 0.06240 Eigenvalues --- 0.07033 0.15892 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16064 0.17565 0.21643 Eigenvalues --- 0.21684 0.35113 0.35146 0.35187 0.35251 Eigenvalues --- 0.35310 0.38399 0.38419 0.40402 0.41186 Eigenvalues --- 0.43049 0.44310 0.50200 0.507461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.23675045D-03. Quartic linear search produced a step of 0.24465. Iteration 1 RMS(Cart)= 0.02172721 RMS(Int)= 0.00016635 Iteration 2 RMS(Cart)= 0.00022772 RMS(Int)= 0.00006017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63972 -0.00357 -0.00532 -0.00671 -0.01202 2.62770 R2 2.63157 0.00494 0.01592 0.00657 0.02256 2.65413 R3 2.06524 -0.00018 0.00266 -0.00218 0.00048 2.06572 R4 5.91143 0.00260 0.00535 -0.01156 -0.00615 5.90528 R5 2.73406 0.00110 0.01796 -0.01008 0.00783 2.74189 R6 2.06347 0.00061 0.00263 0.00061 0.00324 2.06671 R7 2.73416 0.00109 0.01797 -0.01010 0.00781 2.74197 R8 2.06146 -0.00126 0.00177 -0.00548 -0.00371 2.05775 R9 2.63982 -0.00359 -0.00532 -0.00679 -0.01211 2.62772 R10 2.06344 0.00061 0.00263 0.00060 0.00324 2.06667 R11 2.63149 0.00493 0.01592 0.00660 0.02259 2.65408 R12 2.06528 -0.00018 0.00266 -0.00219 0.00047 2.06575 R13 5.92079 0.00262 0.00539 -0.01189 -0.00644 5.91435 R14 5.16981 -0.00351 -0.01302 -0.08247 -0.09557 5.07425 R15 5.16096 -0.00354 -0.01319 -0.08299 -0.09626 5.06470 R16 1.41436 0.00028 0.00142 0.00007 0.00149 1.41585 R17 1.41453 0.00029 0.00140 0.00010 0.00150 1.41603 A1 2.16390 0.00174 0.00406 0.01838 0.02245 2.18634 A2 2.10398 -0.00035 -0.00193 -0.00166 -0.00371 2.10028 A3 2.01531 -0.00139 -0.00213 -0.01671 -0.01874 1.99657 A4 0.95300 0.00074 0.00449 0.01061 0.01488 0.96788 A5 2.08935 0.00212 0.00450 0.00865 0.01312 2.10246 A6 2.08206 -0.00042 -0.00340 0.00122 -0.00217 2.07989 A7 2.11178 -0.00170 -0.00109 -0.00986 -0.01094 2.10084 A8 2.03415 -0.00288 -0.00945 -0.01706 -0.02660 2.00754 A9 2.12462 0.00144 0.00471 0.00853 0.01328 2.13790 A10 2.12442 0.00144 0.00474 0.00854 0.01332 2.13774 A11 2.08917 0.00214 0.00449 0.00873 0.01319 2.10236 A12 2.11185 -0.00170 -0.00106 -0.00987 -0.01092 2.10093 A13 2.08216 -0.00043 -0.00343 0.00115 -0.00227 2.07989 A14 2.16403 0.00174 0.00407 0.01833 0.02241 2.18644 A15 2.10387 -0.00035 -0.00191 -0.00163 -0.00365 2.10022 A16 2.01528 -0.00139 -0.00216 -0.01671 -0.01876 1.99653 A17 0.95968 0.00075 0.00450 0.01069 0.01497 0.97465 A18 2.02578 -0.00485 -0.00768 -0.03702 -0.04455 1.98123 A19 2.63093 0.00339 0.00346 0.01112 0.01452 2.64545 A20 2.63876 0.00340 0.00353 0.01128 0.01476 2.65352 A21 1.01400 0.00193 -0.00068 -0.01450 -0.01515 0.99885 A22 2.26619 0.00044 -0.00020 0.00468 0.00460 2.27079 A23 2.72698 0.00112 0.00228 0.00628 0.00845 2.73543 A24 2.27620 0.00044 -0.00020 0.00465 0.00457 2.28077 A25 2.73601 0.00111 0.00226 0.00618 0.00832 2.74432 A26 3.12194 0.00008 0.00005 -0.00010 -0.00003 3.12192 A27 3.11435 0.00012 0.00012 0.00018 0.00031 3.11466 D1 -0.00055 0.00000 -0.00016 0.00025 0.00009 -0.00046 D2 3.14134 0.00003 -0.00008 0.00009 0.00001 3.14135 D3 3.14150 -0.00006 -0.00004 0.00003 -0.00002 3.14148 D4 0.00020 -0.00004 0.00004 -0.00014 -0.00010 0.00010 D5 -3.12128 -0.00009 -0.00006 0.00020 0.00013 -3.12115 D6 0.00801 -0.00005 -0.00002 -0.00026 -0.00028 0.00773 D7 0.00025 0.00000 0.00008 -0.00010 -0.00001 0.00024 D8 3.09007 -0.00014 -0.00020 -0.00216 -0.00238 3.08769 D9 3.14141 0.00006 -0.00003 0.00012 0.00009 3.14150 D10 -0.05196 -0.00008 -0.00032 -0.00194 -0.00227 -0.05423 D11 0.02045 -0.00007 -0.00017 -0.00016 -0.00033 0.02012 D12 0.00024 0.00000 0.00006 -0.00017 -0.00011 0.00013 D13 -3.14123 0.00000 0.00008 -0.00014 -0.00006 -3.14129 D14 3.14152 -0.00003 -0.00002 -0.00001 -0.00002 3.14150 D15 0.00006 -0.00003 0.00000 0.00003 0.00002 0.00009 D16 0.00033 0.00000 0.00010 -0.00005 0.00005 0.00038 D17 -3.14155 -0.00003 0.00001 0.00005 0.00006 -3.14149 D18 -3.14139 0.00000 0.00008 -0.00008 0.00000 -3.14139 D19 -0.00009 -0.00003 0.00000 0.00002 0.00001 -0.00008 D20 -0.00067 0.00000 -0.00018 0.00020 0.00002 -0.00065 D21 -3.14148 -0.00007 0.00000 0.00007 0.00007 -3.14141 D22 3.14122 0.00003 -0.00010 0.00011 0.00001 3.14122 D23 0.00040 -0.00004 0.00009 -0.00003 0.00005 0.00046 D24 -3.11513 -0.00010 -0.00006 0.00009 0.00001 -3.11512 D25 0.00919 -0.00005 -0.00001 -0.00022 -0.00022 0.00897 D26 0.00037 0.00000 0.00009 -0.00014 -0.00004 0.00033 D27 3.10438 -0.00013 -0.00015 -0.00209 -0.00225 3.10213 D28 3.14122 0.00007 -0.00009 0.00000 -0.00008 3.14114 D29 -0.03796 -0.00007 -0.00033 -0.00195 -0.00229 -0.04025 D30 0.02613 -0.00010 -0.00027 -0.00043 -0.00071 0.02543 D31 -3.10669 0.00004 0.00017 0.00061 0.00079 -3.10590 D32 3.10247 0.00007 -0.00012 -0.00289 -0.00300 3.09947 D33 -3.09769 0.00007 0.00022 0.00073 0.00096 -3.09673 D34 3.10322 0.00006 -0.00014 -0.00304 -0.00318 3.10005 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.092759 0.001800 NO RMS Displacement 0.021667 0.001200 NO Predicted change in Energy=-7.597103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:46:49 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 0.497906 -0.017406 -0.430232 2 6 0 0.159073 -0.019975 0.918372 3 6 0 1.192589 0.001133 1.936529 4 6 0 2.552280 0.024298 1.430495 5 6 0 2.794839 0.025700 0.061287 6 7 0 1.807474 0.005219 -0.937336 7 1 0 0.964836 -0.000465 3.001357 8 1 0 -0.282409 -0.033442 -1.195602 9 1 0 -0.896832 -0.038321 1.202639 10 1 0 3.399445 0.041148 2.121917 11 1 0 3.820022 0.043003 -0.317759 12 1 0 1.033733 0.034835 -3.508448 13 1 0 0.551969 0.037629 -4.082253 14 1 0 3.546538 -0.037167 -2.976190 15 1 0 4.215489 -0.042806 -3.313787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390520 0.000000 3 C 2.466675 1.450946 0.000000 4 C 2.772092 2.447788 1.450988 0.000000 5 C 2.349330 2.771993 2.466646 1.390527 0.000000 6 N 1.404505 2.482239 2.938911 2.482282 1.404478 7 H 3.463252 2.233487 1.088913 2.233427 3.463178 8 H 1.093133 2.159623 3.462233 3.864606 3.324564 9 H 2.147556 1.093654 2.214911 3.457196 3.864611 10 H 3.864690 3.457206 2.214991 1.093636 2.147553 11 H 3.324568 3.864522 3.462220 2.159609 1.093149 12 H 3.124940 4.512733 5.447398 5.167132 3.980526 13 H 3.652836 5.016367 6.052889 5.864453 4.711638 14 H 3.971958 5.161669 5.447692 4.517875 3.129740 15 H 4.704886 5.862269 6.058520 5.027820 3.662522 6 7 8 9 10 6 N 0.000000 7 H 4.027825 0.000000 8 H 2.106136 4.378490 0.000000 9 H 3.448863 2.588943 2.475702 0.000000 10 H 3.448869 2.588913 4.956567 4.394245 0.000000 11 H 2.106099 4.378413 4.195997 4.956504 2.475663 12 H 2.685175 6.510265 2.661982 5.091833 6.107180 13 H 3.386421 7.095734 3.005660 5.480408 6.826409 14 H 2.680124 6.511344 4.222718 6.099684 5.100830 15 H 3.383542 7.102786 4.971708 6.821579 5.497259 11 12 13 14 15 11 H 0.000000 12 H 4.236032 0.000000 13 H 4.985139 0.749237 0.000000 14 H 2.673663 2.569567 3.193182 0.000000 15 H 3.023234 3.188651 3.744114 0.749332 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1537767 3.2574189 1.9961736 Leave Link 202 at Sun Jun 1 20:46:51 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.0266778512 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 20:46:53 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= 5929. 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 20:46:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:46:57 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. of initial guess= 0.7607 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= -250.812629425596 Leave Link 401 at Sun Jun 1 20:46:58 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.557242153709 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.557242153709 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 9.97D-04 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.45D-04 MaxDP=1.15D-02 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: E= -250.557516432141 Delta-E= -0.000274278432 Rises=F Damp=T DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.557516432141 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 9.97D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.788D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.780D+00 0.178D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=6.50D-03 DE=-2.74D-04 OVMax= 4.23D-03 Cycle 3 Pass 0 IDiag 1: E= -250.557762502203 Delta-E= -0.000246070062 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.557762502203 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.661D+00 0.124D+01 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.652D+00 0.122D+01 0.428D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=3.09D-03 DE=-2.46D-04 OVMax= 3.80D-03 Cycle 4 Pass 0 IDiag 1: E= -250.557817229271 Delta-E= -0.000054727068 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.557817229271 IErMin= 4 ErrMin= 3.91D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: -0.368D+00 0.683D+00 0.282D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.367D+00 0.681D+00 0.280D+00 0.405D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=6.89D-04 DE=-5.47D-05 OVMax= 1.31D-03 Cycle 5 Pass 0 IDiag 1: E= -250.557820389308 Delta-E= -0.000003160037 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.557820389308 IErMin= 5 ErrMin= 8.39D-05 ErrMax= 8.39D-05 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.554D-01 0.590D-01 0.224D+00 0.694D+00 Coeff: -0.322D-01 0.554D-01 0.590D-01 0.224D+00 0.694D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.63D-04 DE=-3.16D-06 OVMax= 2.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.557831493701 Delta-E= -0.000011104392 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.557831493701 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 8.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.63D-04 DE=-1.11D-05 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: E= -250.557831540220 Delta-E= -0.000000046519 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.557831540220 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 8.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D+00 0.562D+00 Coeff: 0.438D+00 0.562D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=9.66D-05 DE=-4.65D-08 OVMax= 1.48D-04 Cycle 8 Pass 1 IDiag 1: E= -250.557831551049 Delta-E= -0.000000010829 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.557831551049 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 5.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-02 0.429D+00 0.565D+00 Coeff: 0.645D-02 0.429D+00 0.565D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.45D-05 DE=-1.08D-08 OVMax= 7.62D-05 Cycle 9 Pass 1 IDiag 1: E= -250.557831561382 Delta-E= -0.000000010334 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.557831561382 IErMin= 4 ErrMin= 8.08D-06 ErrMax= 8.08D-06 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-01 0.208D+00 0.353D+00 0.500D+00 Coeff: -0.614D-01 0.208D+00 0.353D+00 0.500D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.60D-05 DE=-1.03D-08 OVMax= 4.03D-05 Cycle 10 Pass 1 IDiag 1: E= -250.557831563557 Delta-E= -0.000000002175 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.557831563557 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01-0.163D+00-0.301D+00-0.636D-01 0.151D+01 Coeff: 0.156D-01-0.163D+00-0.301D+00-0.636D-01 0.151D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.81D-05 DE=-2.18D-09 OVMax= 5.67D-05 Cycle 11 Pass 1 IDiag 1: E= -250.557831564560 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.557831564560 IErMin= 6 ErrMin= 7.76D-07 ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.895D-01-0.160D+00-0.942D-01 0.596D+00 0.733D+00 Coeff: 0.149D-01-0.895D-01-0.160D+00-0.942D-01 0.596D+00 0.733D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=9.41D-06 DE=-1.00D-09 OVMax= 2.09D-05 Cycle 12 Pass 1 IDiag 1: E= -250.557831564670 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.557831564670 IErMin= 7 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-02-0.101D-01-0.135D-01-0.389D-01-0.516D-01 0.440D+00 Coeff-Com: 0.670D+00 Coeff: 0.416D-02-0.101D-01-0.135D-01-0.389D-01-0.516D-01 0.440D+00 Coeff: 0.670D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.28D-06 DE=-1.09D-10 OVMax= 1.01D-05 Cycle 13 Pass 1 IDiag 1: E= -250.557831564707 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.557831564707 IErMin= 8 ErrMin= 3.03D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 4.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.299D-01 0.523D-01 0.279D-01-0.227D+00-0.498D-01 Coeff-Com: 0.646D-02 0.116D+01 Coeff: -0.379D-02 0.299D-01 0.523D-01 0.279D-01-0.227D+00-0.498D-01 Coeff: 0.646D-02 0.116D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.84D-06 DE=-3.70D-11 OVMax= 1.14D-05 Cycle 14 Pass 1 IDiag 1: E= -250.557831564728 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.557831564728 IErMin= 9 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 5.73D-12 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.185D-01 0.313D-01 0.286D-01-0.105D+00-0.139D+00 Coeff-Com: -0.343D+00 0.744D+00 0.768D+00 Coeff: -0.315D-02 0.185D-01 0.313D-01 0.286D-01-0.105D+00-0.139D+00 Coeff: -0.343D+00 0.744D+00 0.768D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.16D-06 DE=-2.13D-11 OVMax= 7.07D-06 Cycle 15 Pass 1 IDiag 1: E= -250.557831564736 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.557831564736 IErMin=10 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 5.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.836D-02-0.120D-01-0.797D-02 0.562D-01 0.487D-01 Coeff-Com: -0.854D-01-0.197D+00-0.187D+00 0.139D+01 Coeff: 0.110D-02-0.836D-02-0.120D-01-0.797D-02 0.562D-01 0.487D-01 Coeff: -0.854D-01-0.197D+00-0.187D+00 0.139D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=1.46D-06 DE=-8.13D-12 OVMax= 5.24D-06 Cycle 16 Pass 1 IDiag 1: E= -250.557831564738 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.557831564738 IErMin=11 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 9.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.328D-02-0.516D-02-0.371D-02 0.177D-01 0.298D-01 Coeff-Com: 0.218D-01-0.928D-01-0.170D+00 0.736D-01 0.113D+01 Coeff: 0.523D-03-0.328D-02-0.516D-02-0.371D-02 0.177D-01 0.298D-01 Coeff: 0.218D-01-0.928D-01-0.170D+00 0.736D-01 0.113D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=6.25D-07 DE=-1.48D-12 OVMax= 2.17D-06 Cycle 17 Pass 1 IDiag 1: E= -250.557831564738 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.557831564738 IErMin=12 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 8.48D-14 BMatP= 1.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04 0.456D-03 0.362D-03 0.170D-03-0.731D-02 0.469D-02 Coeff-Com: 0.447D-01 0.337D-02-0.645D-01-0.474D+00 0.817D+00 0.675D+00 Coeff: 0.273D-04 0.456D-03 0.362D-03 0.170D-03-0.731D-02 0.469D-02 Coeff: 0.447D-01 0.337D-02-0.645D-01-0.474D+00 0.817D+00 0.675D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.86D-07 DE=-1.14D-13 OVMax= 1.29D-06 Cycle 18 Pass 1 IDiag 1: E= -250.557831564738 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.94D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.557831564738 IErMin=13 ErrMin= 5.94D-09 ErrMax= 5.94D-09 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 8.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.911D-03 0.153D-02 0.114D-02-0.627D-02-0.622D-02 Coeff-Com: 0.443D-02 0.255D-01 0.276D-01-0.122D+00-0.325D-01 0.148D+00 Coeff-Com: 0.959D+00 Coeff: -0.134D-03 0.911D-03 0.153D-02 0.114D-02-0.627D-02-0.622D-02 Coeff: 0.443D-02 0.255D-01 0.276D-01-0.122D+00-0.325D-01 0.148D+00 Coeff: 0.959D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=5.01D-08 DE=-7.39D-13 OVMax= 1.21D-07 SCF Done: E(UB+HF-LYP) = -250.557831565 A.U. after 18 cycles Convg = 0.2764D-08 -V/T = 2.0065 S**2 = 0.7611 KE= 2.489411989351D+02 PE=-1.038295103074D+03 EE= 3.147693947227D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 20:47:28 2008, MaxMem= 62914560 cpu: 56.4 (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= 1167 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:47:29 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 20:47:30 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 20:47:37 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.08842501D+00-6.45534930D-03 2.43657349D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001461735 -0.000027302 -0.000624369 2 6 0.001642987 0.000018401 0.002378555 3 6 0.000547486 0.000003610 -0.002526889 4 6 -0.002479508 -0.000002739 0.001500090 5 6 0.001591862 -0.000000138 0.000029886 6 7 0.000626165 -0.000011433 -0.002958333 7 1 0.000131404 0.000001573 -0.000616142 8 1 -0.000565665 -0.000005052 0.000546960 9 1 0.000202929 0.000004498 -0.000249842 10 1 -0.000085467 -0.000003918 -0.000305827 11 1 0.000292175 0.000009853 0.000736139 12 1 -0.000783931 -0.000008378 0.001855336 13 1 0.000888918 0.000016083 -0.000744493 14 1 -0.000043163 0.000024337 0.002003797 15 1 -0.000504459 -0.000019394 -0.001024868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958333 RMS 0.001056398 Leave Link 716 at Sun Jun 1 20:47:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002304354 RMS 0.000579708 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 1 2 3 Trust test= 1.23D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00230 0.00230 0.01125 0.01311 0.01349 Eigenvalues --- 0.01556 0.01678 0.01682 0.01765 0.01817 Eigenvalues --- 0.01977 0.01983 0.03965 0.05241 0.06270 Eigenvalues --- 0.06398 0.15156 0.15997 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16140 0.19446 0.21643 Eigenvalues --- 0.21684 0.35040 0.35146 0.35229 0.35251 Eigenvalues --- 0.35316 0.38375 0.38415 0.39854 0.40320 Eigenvalues --- 0.44309 0.44463 0.50535 0.522731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.90786269D-04. Quartic linear search produced a step of 0.13961. Iteration 1 RMS(Cart)= 0.01229323 RMS(Int)= 0.00003115 Iteration 2 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62770 0.00007 -0.00168 0.00002 -0.00166 2.62604 R2 2.65413 0.00143 0.00315 0.00484 0.00799 2.66212 R3 2.06572 0.00002 0.00007 0.00037 0.00044 2.06616 R4 5.90528 -0.00004 -0.00086 -0.03980 -0.04064 5.86464 R5 2.74189 -0.00229 0.00109 -0.00455 -0.00346 2.73843 R6 2.06671 -0.00026 0.00045 -0.00062 -0.00017 2.06653 R7 2.74197 -0.00230 0.00109 -0.00457 -0.00349 2.73848 R8 2.05775 -0.00063 -0.00052 -0.00164 -0.00216 2.05559 R9 2.62772 0.00007 -0.00169 0.00002 -0.00167 2.62605 R10 2.06667 -0.00026 0.00045 -0.00062 -0.00017 2.06651 R11 2.65408 0.00143 0.00315 0.00486 0.00802 2.66209 R12 2.06575 0.00002 0.00007 0.00037 0.00043 2.06619 R13 5.91435 -0.00004 -0.00090 -0.03990 -0.04079 5.87357 R14 5.07425 -0.00103 -0.01334 -0.05025 -0.06360 5.01065 R15 5.06470 -0.00104 -0.01344 -0.05044 -0.06389 5.00081 R16 1.41585 0.00000 0.00021 0.00011 0.00032 1.41618 R17 1.41603 0.00001 0.00021 0.00015 0.00036 1.41639 A1 2.18634 -0.00072 0.00313 -0.00189 0.00124 2.18759 A2 2.10028 0.00005 -0.00052 -0.00091 -0.00144 2.09884 A3 1.99657 0.00067 -0.00262 0.00280 0.00019 1.99676 A4 0.96788 0.00100 0.00208 0.00820 0.01026 0.97814 A5 2.10246 0.00034 0.00183 0.00089 0.00271 2.10517 A6 2.07989 -0.00036 -0.00030 -0.00212 -0.00242 2.07747 A7 2.10084 0.00003 -0.00153 0.00123 -0.00029 2.10054 A8 2.00754 0.00101 -0.00371 0.00253 -0.00120 2.00634 A9 2.13790 -0.00051 0.00185 -0.00126 0.00060 2.13851 A10 2.13774 -0.00051 0.00186 -0.00127 0.00060 2.13834 A11 2.10236 0.00033 0.00184 0.00088 0.00271 2.10507 A12 2.10093 0.00002 -0.00152 0.00121 -0.00031 2.10062 A13 2.07989 -0.00036 -0.00032 -0.00209 -0.00240 2.07749 A14 2.18644 -0.00072 0.00313 -0.00189 0.00125 2.18768 A15 2.10022 0.00004 -0.00051 -0.00092 -0.00144 2.09878 A16 1.99653 0.00067 -0.00262 0.00281 0.00020 1.99672 A17 0.97465 0.00101 0.00209 0.00823 0.01030 0.98496 A18 1.98123 -0.00025 -0.00622 -0.00053 -0.00671 1.97452 A19 2.64545 0.00019 0.00203 -0.00067 0.00135 2.64680 A20 2.65352 0.00019 0.00206 -0.00064 0.00141 2.65493 A21 0.99885 0.00012 -0.00211 -0.00179 -0.00388 0.99497 A22 2.27079 0.00068 0.00064 0.00348 0.00412 2.27490 A23 2.73543 0.00096 0.00118 0.00772 0.00890 2.74434 A24 2.28077 0.00067 0.00064 0.00341 0.00405 2.28482 A25 2.74432 0.00094 0.00116 0.00765 0.00881 2.75313 A26 3.12192 0.00001 0.00000 -0.00002 -0.00002 3.12189 A27 3.11466 0.00003 0.00004 0.00019 0.00024 3.11490 D1 -0.00046 0.00000 0.00001 0.00037 0.00038 -0.00008 D2 3.14135 0.00000 0.00000 0.00013 0.00013 3.14148 D3 3.14148 0.00000 0.00000 0.00036 0.00036 -3.14135 D4 0.00010 0.00000 -0.00001 0.00012 0.00011 0.00021 D5 -3.12115 0.00000 0.00002 0.00019 0.00021 -3.12094 D6 0.00773 0.00000 -0.00004 -0.00010 -0.00013 0.00760 D7 0.00024 0.00000 0.00000 -0.00019 -0.00019 0.00005 D8 3.08769 -0.00002 -0.00033 -0.00062 -0.00095 3.08674 D9 3.14150 0.00000 0.00001 -0.00018 -0.00016 3.14134 D10 -0.05423 -0.00001 -0.00032 -0.00061 -0.00093 -0.05516 D11 0.02012 -0.00002 -0.00005 -0.00035 -0.00039 0.01973 D12 0.00013 0.00000 -0.00001 -0.00016 -0.00017 -0.00004 D13 -3.14129 0.00000 -0.00001 -0.00018 -0.00019 -3.14148 D14 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D15 0.00009 0.00000 0.00000 0.00006 0.00007 0.00015 D16 0.00038 0.00000 0.00001 -0.00021 -0.00020 0.00018 D17 -3.14149 0.00000 0.00001 0.00004 0.00006 -3.14144 D18 -3.14139 0.00000 0.00000 -0.00018 -0.00018 -3.14157 D19 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 D20 -0.00065 0.00001 0.00000 0.00042 0.00042 -0.00023 D21 -3.14141 -0.00001 0.00001 0.00020 0.00021 -3.14121 D22 3.14122 0.00000 0.00000 0.00017 0.00017 3.14139 D23 0.00046 -0.00001 0.00001 -0.00005 -0.00004 0.00041 D24 -3.11512 0.00000 0.00000 0.00013 0.00013 -3.11498 D25 0.00897 0.00001 -0.00003 -0.00002 -0.00005 0.00892 D26 0.00033 -0.00001 -0.00001 -0.00022 -0.00022 0.00010 D27 3.10213 -0.00003 -0.00031 -0.00096 -0.00127 3.10085 D28 3.14114 0.00001 -0.00001 -0.00001 -0.00002 3.14111 D29 -0.04025 -0.00001 -0.00032 -0.00075 -0.00108 -0.04132 D30 0.02543 -0.00002 -0.00010 -0.00028 -0.00038 0.02505 D31 -3.10590 0.00001 0.00011 -0.00013 -0.00003 -3.10593 D32 3.09947 -0.00001 -0.00042 -0.00139 -0.00181 3.09766 D33 -3.09673 0.00001 0.00013 -0.00034 -0.00021 -3.09694 D34 3.10005 -0.00001 -0.00044 -0.00139 -0.00184 3.09821 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.051466 0.001800 NO RMS Displacement 0.012285 0.001200 NO Predicted change in Energy=-1.119364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:47:39 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 0.497882 -0.017728 -0.434591 2 6 0 0.162106 -0.020402 0.913870 3 6 0 1.193694 0.001157 1.931366 4 6 0 2.551346 0.024704 1.425163 5 6 0 2.796651 0.025839 0.057340 6 7 0 1.809680 0.005103 -0.947622 7 1 0 0.966177 -0.000372 2.995075 8 1 0 -0.285306 -0.033838 -1.197354 9 1 0 -0.893794 -0.039005 1.197786 10 1 0 3.398636 0.041886 2.116286 11 1 0 3.823390 0.043299 -0.318134 12 1 0 1.050523 0.035277 -3.487962 13 1 0 0.574895 0.038111 -4.067084 14 1 0 3.522819 -0.037490 -2.964134 15 1 0 4.188254 -0.043158 -3.309016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389640 0.000000 3 C 2.466224 1.449115 0.000000 4 C 2.770776 2.443751 1.449143 0.000000 5 C 2.351220 2.770669 2.466182 1.389645 0.000000 6 N 1.408736 2.486022 2.944151 2.486073 1.408720 7 H 3.461533 2.231221 1.087771 2.231147 3.461447 8 H 1.093367 2.158153 3.460860 3.863627 3.328105 9 H 2.145197 1.093563 2.212997 3.453223 3.863186 10 H 3.863276 3.453231 2.213057 1.093548 2.145204 11 H 3.328105 3.863533 3.460827 2.158130 1.093379 12 H 3.103432 4.490936 5.421325 5.137253 3.951989 13 H 3.633739 4.998372 6.030396 5.837064 4.684787 14 H 3.943250 5.131628 5.421461 4.495949 3.108157 15 H 4.677800 5.834651 6.035806 5.009643 3.643306 6 7 8 9 10 6 N 0.000000 7 H 4.031922 0.000000 8 H 2.110178 4.375362 0.000000 9 H 3.451593 2.586742 2.471230 0.000000 10 H 3.451618 2.586680 4.955539 4.390346 0.000000 11 H 2.110151 4.375264 4.202423 4.955463 2.471199 12 H 2.651519 6.483684 2.652565 5.073669 6.076288 13 H 3.355120 7.073096 2.996744 5.466430 6.797617 14 H 2.646314 6.484596 4.198017 6.068612 5.082558 15 H 3.352033 7.079914 4.946913 6.792533 5.483123 11 12 13 14 15 11 H 0.000000 12 H 4.211491 0.000000 13 H 4.960582 0.749408 0.000000 14 H 2.664242 2.528228 3.148407 0.000000 15 H 3.014295 3.143809 3.692917 0.749520 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1724143 3.2663792 2.0023377 Leave Link 202 at Sun Jun 1 20:47:41 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.1148724135 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 20:47:42 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= 5934. 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 20:47:44 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:47:45 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. of initial guess= 0.7611 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= -250.812625684461 Leave Link 401 at Sun Jun 1 20:47:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.557964025828 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.557964025828 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=3.09D-03 OVMax= 2.84D-03 Cycle 2 Pass 0 IDiag 1: E= -250.557999186949 Delta-E= -0.000035161121 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.557999186949 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.193D+00 0.807D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.192D+00 0.808D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=1.79D-03 DE=-3.52D-05 OVMax= 3.22D-03 Cycle 3 Pass 0 IDiag 1: E= -250.557993633803 Delta-E= 0.000005553147 Rises=F Damp=F DIIS: error= 6.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.557999186949 IErMin= 2 ErrMin= 4.36D-04 ErrMax= 6.06D-04 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 1.23D-05 IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 Coeff-Com: -0.248D-01 0.634D+00 0.391D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.716D-02 0.660D+00 0.347D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=7.59D-04 DE= 5.55D-06 OVMax= 1.42D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558003092877 Delta-E= -0.000009459074 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558003092877 IErMin= 4 ErrMin= 6.20D-05 ErrMax= 6.20D-05 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.131D+00 0.226D-01 0.858D+00 Coeff: -0.119D-01 0.131D+00 0.226D-01 0.858D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=2.03D-04 DE=-9.46D-06 OVMax= 2.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.558015810533 Delta-E= -0.000012717656 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558015810533 IErMin= 1 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=2.03D-04 DE=-1.27D-05 OVMax= 2.64D-04 Cycle 6 Pass 1 IDiag 1: E= -250.558015870078 Delta-E= -0.000000059546 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558015870078 IErMin= 2 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 9.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D+00 0.600D+00 Coeff: 0.400D+00 0.600D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=7.41D-05 DE=-5.95D-08 OVMax= 5.61D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558015885414 Delta-E= -0.000000015336 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558015885414 IErMin= 3 ErrMin= 8.65D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-01 0.298D+00 0.754D+00 Coeff: -0.522D-01 0.298D+00 0.754D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.82D-05 DE=-1.53D-08 OVMax= 7.11D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558015890765 Delta-E= -0.000000005351 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558015890765 IErMin= 4 ErrMin= 6.79D-06 ErrMax= 6.79D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.114D+00 0.449D+00 0.501D+00 Coeff: -0.644D-01 0.114D+00 0.449D+00 0.501D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=1.89D-05 DE=-5.35D-09 OVMax= 3.80D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558015892101 Delta-E= -0.000000001336 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558015892101 IErMin= 5 ErrMin= 3.73D-06 ErrMax= 3.73D-06 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01-0.506D-01-0.182D-01 0.260D+00 0.826D+00 Coeff: -0.176D-01-0.506D-01-0.182D-01 0.260D+00 0.826D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=1.28D-05 DE=-1.34D-09 OVMax= 2.76D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558015892646 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558015892646 IErMin= 6 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.963D-01-0.217D+00-0.202D-01 0.693D+00 0.624D+00 Coeff: 0.164D-01-0.963D-01-0.217D+00-0.202D-01 0.693D+00 0.624D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.02D-07 MaxDP=1.73D-05 DE=-5.45D-10 OVMax= 3.16D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558015892951 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558015892951 IErMin= 7 ErrMin= 5.97D-07 ErrMax= 5.97D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 4.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-02-0.169D-01-0.435D-01-0.251D-01 0.568D-01 0.159D+00 Coeff-Com: 0.865D+00 Coeff: 0.481D-02-0.169D-01-0.435D-01-0.251D-01 0.568D-01 0.159D+00 Coeff: 0.865D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.77D-06 DE=-3.05D-10 OVMax= 1.05D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558015892984 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558015892984 IErMin= 8 ErrMin= 2.84D-07 ErrMax= 2.84D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.305D-01 0.695D-01-0.213D-02-0.250D+00-0.156D+00 Coeff-Com: 0.424D+00 0.889D+00 Coeff: -0.413D-02 0.305D-01 0.695D-01-0.213D-02-0.250D+00-0.156D+00 Coeff: 0.424D+00 0.889D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.61D-06 DE=-3.31D-11 OVMax= 9.70D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558015893005 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558015893005 IErMin= 9 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.150D-01 0.396D-01 0.796D-02-0.963D-01-0.105D+00 Coeff-Com: -0.259D+00 0.253D+00 0.115D+01 Coeff: -0.310D-02 0.150D-01 0.396D-01 0.796D-02-0.963D-01-0.105D+00 Coeff: -0.259D+00 0.253D+00 0.115D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.90D-06 DE=-2.06D-11 OVMax= 9.31D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558015893011 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.60D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558015893011 IErMin=10 ErrMin= 7.60D-08 ErrMax= 7.60D-08 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.443D-02-0.832D-02-0.444D-03 0.348D-01 0.236D-01 Coeff-Com: -0.103D+00-0.128D+00 0.509D-01 0.113D+01 Coeff: 0.545D-03-0.443D-02-0.832D-02-0.444D-03 0.348D-01 0.236D-01 Coeff: -0.103D+00-0.128D+00 0.509D-01 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.61D-08 MaxDP=1.14D-06 DE=-6.54D-12 OVMax= 4.01D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558015893015 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558015893015 IErMin=11 ErrMin= 3.87D-08 ErrMax= 3.87D-08 EMaxC= 1.00D-01 BMatC= 9.95D-14 BMatP= 3.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.283D-02-0.592D-02-0.197D-02 0.203D-01 0.187D-01 Coeff-Com: -0.151D-02-0.509D-01-0.124D+00 0.310D+00 0.838D+00 Coeff: 0.467D-03-0.283D-02-0.592D-02-0.197D-02 0.203D-01 0.187D-01 Coeff: -0.151D-02-0.509D-01-0.124D+00 0.310D+00 0.838D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=3.93D-07 DE=-3.64D-12 OVMax= 1.15D-06 Cycle 16 Pass 1 IDiag 1: E= -250.558015893015 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.558015893015 IErMin=12 ErrMin= 3.23D-08 ErrMax= 3.23D-08 EMaxC= 1.00D-01 BMatC= 9.30D-14 BMatP= 9.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.453D-05-0.408D-03-0.208D-02-0.182D-02 0.282D-02 Coeff-Com: 0.485D-01 0.308D-01-0.141D+00-0.445D+00 0.618D+00 0.889D+00 Coeff: 0.103D-03-0.453D-05-0.408D-03-0.208D-02-0.182D-02 0.282D-02 Coeff: 0.485D-01 0.308D-01-0.141D+00-0.445D+00 0.618D+00 0.889D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=4.42D-07 DE= 5.68D-14 OVMax= 1.50D-06 Cycle 17 Pass 1 IDiag 1: E= -250.558015893017 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.17D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.558015893017 IErMin=13 ErrMin= 8.17D-09 ErrMax= 8.17D-09 EMaxC= 1.00D-01 BMatC= 4.54D-15 BMatP= 9.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.104D-02 0.231D-02 0.325D-03-0.734D-02-0.570D-02 Coeff-Com: -0.132D-02 0.267D-01 0.365D-01-0.110D+00-0.177D+00 0.148D-01 Coeff-Com: 0.122D+01 Coeff: -0.167D-03 0.104D-02 0.231D-02 0.325D-03-0.734D-02-0.570D-02 Coeff: -0.132D-02 0.267D-01 0.365D-01-0.110D+00-0.177D+00 0.148D-01 Coeff: 0.122D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=1.43D-07 DE=-2.44D-12 OVMax= 3.56D-07 SCF Done: E(UB+HF-LYP) = -250.558015893 A.U. after 17 cycles Convg = 0.7029D-08 -V/T = 2.0065 S**2 = 0.7612 KE= 2.489394564642D+02 PE=-1.038469014545D+03 EE= 3.148566697743D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:48:15 2008, MaxMem= 62914560 cpu: 54.9 (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= 5934. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:48:17 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 20:48:18 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 20:48:24 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.09645632D+00-6.26422123D-03 2.81324436D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544120 -0.000008060 -0.002450230 2 6 0.000654371 0.000023408 0.002459116 3 6 0.000583828 0.000002923 -0.002716325 4 6 -0.001609821 -0.000010256 0.001981022 5 6 0.000509396 -0.000003184 -0.002459158 6 7 -0.000076090 -0.000017589 0.000330089 7 1 -0.000021954 0.000000187 0.000099205 8 1 -0.000248751 -0.000005265 0.000500243 9 1 0.000092854 0.000003137 -0.000156400 10 1 -0.000023333 -0.000002236 -0.000178402 11 1 0.000023077 0.000004746 0.000560047 12 1 -0.000801354 -0.000009459 0.001900385 13 1 0.000816786 0.000018914 -0.000837575 14 1 -0.000037662 0.000025174 0.002047402 15 1 -0.000405469 -0.000022440 -0.001079418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716325 RMS 0.001003128 Leave Link 716 at Sun Jun 1 20:48:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001655370 RMS 0.000421674 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 1 2 3 4 Trust test= 1.65D+00 RLast= 1.10D-01 DXMaxT set to 4.90D-01 Eigenvalues --- 0.00230 0.00230 0.00333 0.01313 0.01340 Eigenvalues --- 0.01556 0.01678 0.01681 0.01766 0.01819 Eigenvalues --- 0.01976 0.01983 0.03936 0.05210 0.06271 Eigenvalues --- 0.07115 0.13961 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16019 0.16245 0.20782 0.21684 Eigenvalues --- 0.22450 0.35146 0.35223 0.35251 0.35263 Eigenvalues --- 0.35490 0.38279 0.38413 0.40311 0.40976 Eigenvalues --- 0.44309 0.47059 0.50466 0.538451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.33493789D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03925177 RMS(Int)= 0.00097777 Iteration 2 RMS(Cart)= 0.00132714 RMS(Int)= 0.00009020 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00009020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62604 0.00076 -0.00333 0.00286 -0.00046 2.62558 R2 2.66212 -0.00034 0.01599 -0.00225 0.01358 2.67570 R3 2.06616 -0.00017 0.00088 -0.00117 -0.00029 2.06587 R4 5.86464 -0.00053 -0.08129 -0.07124 -0.15238 5.71226 R5 2.73843 -0.00165 -0.00692 -0.00273 -0.00962 2.72881 R6 2.06653 -0.00013 -0.00034 0.00021 -0.00013 2.06640 R7 2.73848 -0.00166 -0.00697 -0.00274 -0.00968 2.72880 R8 2.05559 0.00010 -0.00432 0.00223 -0.00209 2.05350 R9 2.62605 0.00076 -0.00333 0.00288 -0.00045 2.62560 R10 2.06651 -0.00013 -0.00033 0.00021 -0.00012 2.06638 R11 2.66209 -0.00033 0.01603 -0.00224 0.01363 2.67572 R12 2.06619 -0.00017 0.00087 -0.00116 -0.00029 2.06589 R13 5.87357 -0.00053 -0.08157 -0.07116 -0.15259 5.72097 R14 5.01065 -0.00057 -0.12720 -0.07880 -0.20610 4.80455 R15 5.00081 -0.00057 -0.12778 -0.07869 -0.20657 4.79424 R16 1.41618 0.00013 0.00065 0.00116 0.00180 1.41798 R17 1.41639 0.00014 0.00071 0.00118 0.00189 1.41827 A1 2.18759 -0.00043 0.00249 -0.00129 0.00114 2.18873 A2 2.09884 -0.00006 -0.00287 -0.00021 -0.00297 2.09587 A3 1.99676 0.00050 0.00038 0.00150 0.00183 1.99859 A4 0.97814 0.00054 0.02052 0.00733 0.02801 1.00615 A5 2.10517 -0.00010 0.00542 -0.00126 0.00412 2.10929 A6 2.07747 -0.00008 -0.00484 0.00000 -0.00482 2.07265 A7 2.10054 0.00018 -0.00059 0.00126 0.00070 2.10124 A8 2.00634 0.00079 -0.00240 0.00272 0.00030 2.00664 A9 2.13851 -0.00039 0.00121 -0.00136 -0.00015 2.13836 A10 2.13834 -0.00039 0.00120 -0.00136 -0.00016 2.13818 A11 2.10507 -0.00010 0.00543 -0.00124 0.00414 2.10922 A12 2.10062 0.00018 -0.00062 0.00126 0.00066 2.10128 A13 2.07749 -0.00008 -0.00480 -0.00002 -0.00480 2.07269 A14 2.18768 -0.00044 0.00249 -0.00132 0.00111 2.18879 A15 2.09878 -0.00006 -0.00289 -0.00018 -0.00296 2.09582 A16 1.99672 0.00050 0.00039 0.00151 0.00185 1.99858 A17 0.98496 0.00055 0.02061 0.00732 0.02808 1.01304 A18 1.97452 0.00028 -0.01342 0.00239 -0.01082 1.96370 A19 2.64680 -0.00035 0.00270 -0.00252 0.00024 2.64704 A20 2.65493 -0.00035 0.00283 -0.00251 0.00037 2.65530 A21 0.99497 -0.00042 -0.00776 -0.00255 -0.00998 0.98499 A22 2.27490 0.00083 0.00824 0.00686 0.01486 2.28976 A23 2.74434 0.00081 0.01781 0.01258 0.03063 2.77496 A24 2.28482 0.00082 0.00810 0.00674 0.01461 2.29943 A25 2.75313 0.00080 0.01762 0.01244 0.03029 2.78342 A26 3.12189 -0.00001 -0.00004 -0.00046 -0.00046 3.12144 A27 3.11490 0.00000 0.00048 -0.00017 0.00034 3.11524 D1 -0.00008 0.00000 0.00077 0.00010 0.00084 0.00076 D2 3.14148 -0.00001 0.00026 0.00011 0.00033 -3.14138 D3 -3.14135 0.00001 0.00072 -0.00012 0.00062 -3.14072 D4 0.00021 0.00000 0.00021 -0.00010 0.00011 0.00032 D5 -3.12094 0.00002 0.00043 0.00031 0.00081 -3.12013 D6 0.00760 0.00001 -0.00026 0.00005 -0.00011 0.00749 D7 0.00005 0.00000 -0.00037 -0.00007 -0.00042 -0.00037 D8 3.08674 0.00001 -0.00190 -0.00072 -0.00258 3.08416 D9 3.14134 0.00000 -0.00033 0.00013 -0.00022 3.14112 D10 -0.05516 0.00001 -0.00186 -0.00052 -0.00238 -0.05753 D11 0.01973 0.00000 -0.00078 0.00028 -0.00046 0.01926 D12 -0.00004 0.00000 -0.00034 0.00000 -0.00033 -0.00037 D13 -3.14148 0.00000 -0.00038 -0.00003 -0.00040 3.14131 D14 3.14159 0.00000 0.00018 -0.00001 0.00019 -3.14140 D15 0.00015 0.00000 0.00014 -0.00004 0.00012 0.00027 D16 0.00018 0.00000 -0.00040 -0.00013 -0.00052 -0.00033 D17 -3.14144 0.00001 0.00011 -0.00007 0.00007 -3.14137 D18 -3.14157 0.00000 -0.00036 -0.00009 -0.00044 3.14117 D19 0.00000 0.00001 0.00015 -0.00004 0.00014 0.00014 D20 -0.00023 0.00000 0.00084 0.00017 0.00098 0.00076 D21 -3.14121 0.00000 0.00042 -0.00009 0.00035 -3.14086 D22 3.14139 0.00000 0.00033 0.00011 0.00041 -3.14139 D23 0.00041 0.00000 -0.00009 -0.00014 -0.00023 0.00019 D24 -3.11498 0.00002 0.00027 0.00028 0.00061 -3.11437 D25 0.00892 0.00002 -0.00009 0.00015 0.00014 0.00907 D26 0.00010 0.00000 -0.00044 -0.00007 -0.00050 -0.00039 D27 3.10085 0.00000 -0.00255 -0.00127 -0.00378 3.09707 D28 3.14111 0.00000 -0.00005 0.00017 0.00010 3.14122 D29 -0.04132 0.00000 -0.00215 -0.00103 -0.00318 -0.04450 D30 0.02505 0.00000 -0.00076 0.00018 -0.00053 0.02452 D31 -3.10593 0.00001 -0.00005 0.00009 -0.00003 -3.10596 D32 3.09766 -0.00003 -0.00361 -0.00199 -0.00564 3.09202 D33 -3.09694 0.00000 -0.00042 -0.00025 -0.00074 -3.09768 D34 3.09821 -0.00003 -0.00368 -0.00195 -0.00566 3.09254 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.163424 0.001800 NO RMS Displacement 0.040450 0.001200 NO Predicted change in Energy=-2.757061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:48:27 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 0.499940 -0.018762 -0.452646 2 6 0 0.169987 -0.021619 0.897000 3 6 0 1.198077 0.001227 1.910762 4 6 0 2.550985 0.025895 1.406552 5 6 0 2.802137 0.026340 0.040034 6 7 0 1.815607 0.004732 -0.975425 7 1 0 0.970789 -0.000125 2.973390 8 1 0 -0.288633 -0.035407 -1.209607 9 1 0 -0.885987 -0.041018 1.180322 10 1 0 3.398552 0.044092 2.097205 11 1 0 3.831416 0.044462 -0.327924 12 1 0 1.099755 0.036650 -3.414816 13 1 0 0.644462 0.039849 -4.011257 14 1 0 3.448093 -0.038465 -2.916948 15 1 0 4.101774 -0.044467 -3.285653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389396 0.000000 3 C 2.464445 1.444024 0.000000 4 C 2.768646 2.435375 1.444020 0.000000 5 C 2.354757 2.768557 2.464399 1.389407 0.000000 6 N 1.415920 2.492937 2.951513 2.492999 1.415932 7 H 3.458290 2.225566 1.086665 2.225461 3.458195 8 H 1.093213 2.155995 3.456638 3.861538 3.334408 9 H 2.141932 1.093494 2.208766 3.445059 3.860965 10 H 3.861042 3.445061 2.208776 1.093482 2.141957 11 H 3.334409 3.861460 3.456596 2.155982 1.093223 12 H 3.022797 4.411306 5.326603 5.035054 3.851518 13 H 3.562027 4.931520 5.947965 5.743490 4.590065 14 H 3.842497 5.029162 5.326437 4.416062 3.027408 15 H 4.582554 5.740563 5.952838 4.942337 3.571311 6 7 8 9 10 6 N 0.000000 7 H 4.038178 0.000000 8 H 2.117612 4.368622 0.000000 9 H 3.456580 2.581547 2.463458 0.000000 10 H 3.456634 2.581412 4.953449 4.382373 0.000000 11 H 2.117622 4.368507 4.214089 4.953383 2.463457 12 H 2.542458 6.389614 2.606869 5.006446 5.972177 13 H 3.254088 6.992380 2.953908 5.413068 6.700622 14 H 2.537005 6.390195 4.108303 5.964217 5.015077 15 H 3.250560 6.998619 4.856514 6.694977 5.429321 11 12 13 14 15 11 H 0.000000 12 H 4.122006 0.000000 13 H 4.870691 0.750362 0.000000 14 H 2.618560 2.401709 3.010646 0.000000 15 H 2.971391 3.005891 3.533640 0.750518 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2272761 3.3070485 2.0258530 Leave Link 202 at Sun Jun 1 20:48:29 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.5734261342 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 20:48:30 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= 1167 LenP2D= 5952. 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 20:48:31 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:48:32 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. of initial guess= 0.7612 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= -250.812349751752 Leave Link 401 at Sun Jun 1 20:48:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558169157121 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558169157121 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.96D-04 MaxDP=6.05D-03 OVMax= 6.35D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558260834478 Delta-E= -0.000091677357 Rises=F Damp=T DIIS: error= 6.80D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558260834478 IErMin= 2 ErrMin= 6.80D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 8.39D-05 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: -0.803D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.798D+00 0.180D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.13D-04 MaxDP=3.49D-03 DE=-9.17D-05 OVMax= 5.26D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558340712522 Delta-E= -0.000079878045 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558340712522 IErMin= 2 ErrMin= 6.80D-04 ErrMax= 8.49D-04 EMaxC= 1.00D-01 BMatC= 6.75D-05 BMatP= 8.39D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: -0.639D+00 0.125D+01 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.634D+00 0.124D+01 0.392D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.14D-05 MaxDP=1.40D-03 DE=-7.99D-05 OVMax= 2.45D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558360426310 Delta-E= -0.000019713788 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558360426310 IErMin= 4 ErrMin= 2.51D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 6.75D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: -0.259D+00 0.491D+00 0.231D+00 0.536D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.258D+00 0.490D+00 0.231D+00 0.538D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=6.41D-04 DE=-1.97D-05 OVMax= 9.08D-04 Cycle 5 Pass 0 IDiag 1: E= -250.558361583235 Delta-E= -0.000001156925 Rises=F Damp=F DIIS: error= 6.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558361583235 IErMin= 5 ErrMin= 6.82D-05 ErrMax= 6.82D-05 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 3.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.888D-01 0.729D-01 0.304D+00 0.585D+00 Coeff: -0.505D-01 0.888D-01 0.729D-01 0.304D+00 0.585D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.31D-04 DE=-1.16D-06 OVMax= 3.42D-04 Cycle 6 Pass 0 IDiag 1: E= -250.558361800812 Delta-E= -0.000000217578 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558361800812 IErMin= 6 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 6.84D-08 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-01-0.109D+00-0.590D-01-0.820D-01 0.130D+00 0.106D+01 Coeff: 0.573D-01-0.109D+00-0.590D-01-0.820D-01 0.130D+00 0.106D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.92D-04 DE=-2.18D-07 OVMax= 3.76D-04 Cycle 7 Pass 0 IDiag 1: E= -250.558361877789 Delta-E= -0.000000076977 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558361877789 IErMin= 7 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 6.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-01-0.683D-01-0.467D-01-0.875D-01-0.577D-01 0.506D+00 Coeff-Com: 0.718D+00 Coeff: 0.365D-01-0.683D-01-0.467D-01-0.875D-01-0.577D-01 0.506D+00 Coeff: 0.718D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=7.21D-05 DE=-7.70D-08 OVMax= 1.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -250.558374815238 Delta-E= -0.000012937449 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558374815238 IErMin= 1 ErrMin= 2.16D-05 ErrMax= 2.16D-05 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=7.21D-05 DE=-1.29D-05 OVMax= 1.83D-04 Cycle 9 Pass 1 IDiag 1: E= -250.558374856482 Delta-E= -0.000000041244 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558374856482 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D+00 0.858D+00 Coeff: 0.142D+00 0.858D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=4.05D-05 DE=-4.12D-08 OVMax= 6.98D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558374854099 Delta-E= 0.000000002383 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558374856482 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 9.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-01 0.620D+00 0.418D+00 Coeff: -0.381D-01 0.620D+00 0.418D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.69D-05 DE= 2.38D-09 OVMax= 5.86D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558374860222 Delta-E= -0.000000006123 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558374860222 IErMin= 4 ErrMin= 3.69D-06 ErrMax= 3.69D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 9.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.318D+00 0.260D+00 0.453D+00 Coeff: -0.308D-01 0.318D+00 0.260D+00 0.453D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=8.33D-06 DE=-6.12D-09 OVMax= 2.36D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558374860695 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558374860695 IErMin= 5 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04-0.461D-01 0.224D-02 0.215D+00 0.829D+00 Coeff: -0.580D-04-0.461D-01 0.224D-02 0.215D+00 0.829D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=9.48D-06 DE=-4.73D-10 OVMax= 2.99D-05 Cycle 13 Pass 1 IDiag 1: E= -250.558374860938 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558374860938 IErMin= 6 ErrMin= 9.22D-07 ErrMax= 9.22D-07 EMaxC= 1.00D-01 BMatC= 5.09D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.167D+00-0.101D+00-0.374D-01 0.343D+00 0.949D+00 Coeff: 0.143D-01-0.167D+00-0.101D+00-0.374D-01 0.343D+00 0.949D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.16D-05 DE=-2.43D-10 OVMax= 3.40D-05 Cycle 14 Pass 1 IDiag 1: E= -250.558374861099 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558374861099 IErMin= 7 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 5.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.965D-03-0.153D-02-0.814D-01-0.451D+00 0.296D+00 Coeff-Com: 0.124D+01 Coeff: 0.172D-02-0.965D-03-0.153D-02-0.814D-01-0.451D+00 0.296D+00 Coeff: 0.124D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=9.73D-06 DE=-1.60D-10 OVMax= 2.94D-05 Cycle 15 Pass 1 IDiag 1: E= -250.558374861164 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558374861164 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.389D-01 0.246D-01-0.100D-01-0.243D+00-0.657D-01 Coeff-Com: 0.395D+00 0.863D+00 Coeff: -0.240D-02 0.389D-01 0.246D-01-0.100D-01-0.243D+00-0.657D-01 Coeff: 0.395D+00 0.863D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.25D-06 DE=-6.55D-11 OVMax= 7.69D-06 Cycle 16 Pass 1 IDiag 1: E= -250.558374861172 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558374861172 IErMin= 9 ErrMin= 7.66D-08 ErrMax= 7.66D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 3.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.187D-01 0.135D-01 0.269D-01 0.443D-01-0.114D+00 Coeff-Com: -0.263D+00 0.453D+00 0.822D+00 Coeff: -0.184D-02 0.187D-01 0.135D-01 0.269D-01 0.443D-01-0.114D+00 Coeff: -0.263D+00 0.453D+00 0.822D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.12D-06 DE=-8.13D-12 OVMax= 2.55D-06 Cycle 17 Pass 1 IDiag 1: E= -250.558374861172 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.558374861172 IErMin=10 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-03-0.892D-02-0.412D-02-0.184D-02 0.422D-01 0.248D-01 Coeff-Com: -0.748D-01-0.180D+00-0.100D+00 0.130D+01 Coeff: 0.611D-03-0.892D-02-0.412D-02-0.184D-02 0.422D-01 0.248D-01 Coeff: -0.748D-01-0.180D+00-0.100D+00 0.130D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=7.00D-07 DE= 2.84D-13 OVMax= 1.77D-06 Cycle 18 Pass 1 IDiag 1: E= -250.558374861174 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558374861174 IErMin=11 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.567D-02-0.278D-02-0.297D-02 0.150D-01 0.257D-01 Coeff-Com: -0.718D-02-0.132D+00-0.141D+00 0.564D+00 0.687D+00 Coeff: 0.438D-03-0.567D-02-0.278D-02-0.297D-02 0.150D-01 0.257D-01 Coeff: -0.718D-02-0.132D+00-0.141D+00 0.564D+00 0.687D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=1.25D-07 DE=-2.39D-12 OVMax= 2.14D-07 SCF Done: E(UB+HF-LYP) = -250.558374861 A.U. after 18 cycles Convg = 0.5376D-08 -V/T = 2.0065 S**2 = 0.7614 KE= 2.489420315135D+02 PE=-1.039378378766D+03 EE= 3.153045462572D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7500 Leave Link 502 at Sun Jun 1 20:49:02 2008, MaxMem= 62914560 cpu: 52.4 (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= 1167 LenP2D= 5952. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:49:03 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 20:49:04 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 20:49:11 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.11982536D+00-5.69873748D-03 3.91452128D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003698065 0.000008491 -0.004117612 2 6 -0.001589049 0.000021337 0.000496798 3 6 0.000168116 0.000001898 -0.000809488 4 6 0.001246400 -0.000015226 0.001109955 5 6 -0.001689866 0.000011172 -0.005270234 6 7 -0.001263532 -0.000027720 0.005875307 7 1 -0.000177764 -0.000000773 0.000825203 8 1 0.000129003 -0.000004191 0.000119417 9 1 0.000005562 0.000002958 0.000025039 10 1 -0.000016502 -0.000001027 0.000019333 11 1 -0.000167711 -0.000005967 0.000052280 12 1 -0.000955157 -0.000009722 0.001819254 13 1 0.000642117 0.000026754 -0.001006777 14 1 0.000151257 0.000022369 0.002022627 15 1 -0.000180939 -0.000030352 -0.001161103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875307 RMS 0.001602362 Leave Link 716 at Sun Jun 1 20:49:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003020011 RMS 0.000689049 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 3 4 5 Trust test= 1.30D+00 RLast= 3.69D-01 DXMaxT set to 6.93D-01 Eigenvalues --- 0.00197 0.00230 0.00230 0.01312 0.01321 Eigenvalues --- 0.01559 0.01676 0.01680 0.01770 0.01824 Eigenvalues --- 0.01971 0.01983 0.03878 0.05138 0.06292 Eigenvalues --- 0.07729 0.13632 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16023 0.16379 0.20648 0.21685 Eigenvalues --- 0.22381 0.35146 0.35216 0.35251 0.35266 Eigenvalues --- 0.35485 0.38302 0.38413 0.40296 0.43665 Eigenvalues --- 0.44309 0.49048 0.50268 0.640641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.71984893D-04. Quartic linear search produced a step of 0.44340. Iteration 1 RMS(Cart)= 0.02959893 RMS(Int)= 0.00016367 Iteration 2 RMS(Cart)= 0.00014676 RMS(Int)= 0.00008742 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00087 -0.00020 0.00033 0.00012 2.62570 R2 2.67570 -0.00302 0.00602 -0.00372 0.00214 2.67784 R3 2.06587 -0.00018 -0.00013 -0.00016 -0.00029 2.06559 R4 5.71226 -0.00143 -0.06757 -0.05918 -0.12662 5.58563 R5 2.72881 0.00066 -0.00427 0.00090 -0.00333 2.72548 R6 2.06640 0.00000 -0.00006 -0.00021 -0.00026 2.06614 R7 2.72880 0.00067 -0.00429 0.00089 -0.00336 2.72544 R8 2.05350 0.00084 -0.00093 0.00070 -0.00023 2.05327 R9 2.62560 0.00087 -0.00020 0.00033 0.00013 2.62573 R10 2.06638 0.00000 -0.00006 -0.00020 -0.00026 2.06612 R11 2.67572 -0.00302 0.00604 -0.00371 0.00217 2.67789 R12 2.06589 -0.00018 -0.00013 -0.00016 -0.00029 2.06560 R13 5.72097 -0.00144 -0.06766 -0.05884 -0.12638 5.59460 R14 4.80455 0.00045 -0.09138 -0.05671 -0.14816 4.65639 R15 4.79424 0.00048 -0.09159 -0.05612 -0.14778 4.64646 R16 1.41798 0.00041 0.00080 0.00128 0.00208 1.42006 R17 1.41827 0.00041 0.00084 0.00131 0.00214 1.42042 A1 2.18873 0.00016 0.00051 -0.00183 -0.00137 2.18736 A2 2.09587 -0.00029 -0.00132 -0.00004 -0.00124 2.09462 A3 1.99859 0.00012 0.00081 0.00187 0.00261 2.00120 A4 1.00615 -0.00042 0.01242 0.00365 0.01626 1.02241 A5 2.10929 -0.00079 0.00183 -0.00140 0.00039 2.10968 A6 2.07265 0.00042 -0.00214 0.00063 -0.00149 2.07116 A7 2.10124 0.00037 0.00031 0.00077 0.00110 2.10234 A8 2.00664 -0.00002 0.00013 0.00167 0.00181 2.00846 A9 2.13836 0.00001 -0.00007 -0.00083 -0.00090 2.13745 A10 2.13818 0.00001 -0.00007 -0.00084 -0.00091 2.13728 A11 2.10922 -0.00079 0.00184 -0.00140 0.00040 2.10962 A12 2.10128 0.00037 0.00029 0.00078 0.00109 2.10237 A13 2.07269 0.00042 -0.00213 0.00062 -0.00149 2.07120 A14 2.18879 0.00016 0.00049 -0.00183 -0.00138 2.18741 A15 2.09582 -0.00029 -0.00131 -0.00006 -0.00126 2.09456 A16 1.99858 0.00012 0.00082 0.00189 0.00264 2.00122 A17 1.01304 -0.00042 0.01245 0.00356 0.01620 1.02924 A18 1.96370 0.00126 -0.00480 0.00479 0.00015 1.96385 A19 2.64704 -0.00118 0.00011 -0.00162 -0.00146 2.64558 A20 2.65530 -0.00118 0.00016 -0.00170 -0.00147 2.65383 A21 0.98499 -0.00109 -0.00443 0.00155 -0.00259 0.98240 A22 2.28976 0.00102 0.00659 0.00616 0.01250 2.30226 A23 2.77496 0.00056 0.01358 0.01104 0.02486 2.79982 A24 2.29943 0.00101 0.00648 0.00604 0.01228 2.31171 A25 2.78342 0.00055 0.01343 0.01089 0.02456 2.80798 A26 3.12144 -0.00005 -0.00020 -0.00056 -0.00072 3.12072 A27 3.11524 -0.00006 0.00015 -0.00034 -0.00016 3.11508 D1 0.00076 -0.00002 0.00037 -0.00010 0.00025 0.00101 D2 -3.14138 -0.00002 0.00014 0.00000 0.00011 -3.14127 D3 -3.14072 0.00002 0.00028 -0.00021 0.00008 -3.14064 D4 0.00032 0.00001 0.00005 -0.00011 -0.00006 0.00026 D5 -3.12013 0.00006 0.00036 0.00061 0.00103 -3.11910 D6 0.00749 0.00003 -0.00005 0.00038 0.00041 0.00790 D7 -0.00037 0.00001 -0.00019 0.00005 -0.00013 -0.00050 D8 3.08416 0.00006 -0.00114 -0.00058 -0.00169 3.08247 D9 3.14112 -0.00002 -0.00010 0.00015 0.00003 3.14115 D10 -0.05753 0.00003 -0.00105 -0.00048 -0.00153 -0.05906 D11 0.01926 0.00004 -0.00021 0.00070 0.00052 0.01978 D12 -0.00037 0.00001 -0.00015 0.00004 -0.00009 -0.00046 D13 3.14131 0.00001 -0.00018 0.00006 -0.00011 3.14120 D14 -3.14140 0.00001 0.00009 -0.00006 0.00005 -3.14135 D15 0.00027 0.00001 0.00005 -0.00004 0.00003 0.00031 D16 -0.00033 0.00001 -0.00023 0.00006 -0.00016 -0.00050 D17 -3.14137 0.00001 0.00003 -0.00005 0.00000 -3.14137 D18 3.14117 0.00001 -0.00020 0.00004 -0.00014 3.14103 D19 0.00014 0.00001 0.00006 -0.00007 0.00001 0.00015 D20 0.00076 -0.00002 0.00044 -0.00012 0.00029 0.00105 D21 -3.14086 0.00002 0.00015 -0.00021 -0.00004 -3.14089 D22 -3.14139 -0.00002 0.00018 -0.00001 0.00014 -3.14124 D23 0.00019 0.00001 -0.00010 -0.00009 -0.00019 0.00000 D24 -3.11437 0.00006 0.00027 0.00053 0.00086 -3.11352 D25 0.00907 0.00004 0.00006 0.00046 0.00059 0.00966 D26 -0.00039 0.00000 -0.00022 0.00006 -0.00015 -0.00054 D27 3.09707 0.00004 -0.00168 -0.00104 -0.00269 3.09438 D28 3.14122 -0.00003 0.00005 0.00014 0.00017 3.14139 D29 -0.04450 0.00001 -0.00141 -0.00096 -0.00237 -0.04687 D30 0.02452 0.00005 -0.00023 0.00060 0.00039 0.02491 D31 -3.10596 0.00000 -0.00001 0.00077 0.00071 -3.10525 D32 3.09202 -0.00006 -0.00250 -0.00093 -0.00346 3.08856 D33 -3.09768 -0.00001 -0.00033 0.00052 0.00014 -3.09754 D34 3.09254 -0.00006 -0.00251 -0.00085 -0.00338 3.08916 Item Value Threshold Converged? Maximum Force 0.003020 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.110212 0.001800 NO RMS Displacement 0.029641 0.001200 NO Predicted change in Energy=-1.381328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:49:13 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 0.502203 -0.019580 -0.468332 2 6 0 0.174006 -0.022399 0.881808 3 6 0 1.201760 0.001295 1.893377 4 6 0 2.553431 0.026655 1.390985 5 6 0 2.806357 0.026781 0.024725 6 7 0 1.818941 0.004449 -0.991456 7 1 0 0.974520 0.000067 2.955893 8 1 0 -0.288181 -0.036837 -1.223169 9 1 0 -0.881873 -0.042329 1.164910 10 1 0 3.401020 0.045533 2.081375 11 1 0 3.836411 0.045509 -0.340564 12 1 0 1.128253 0.037646 -3.356494 13 1 0 0.688078 0.041463 -3.965535 14 1 0 3.398572 -0.039142 -2.875222 15 1 0 4.043455 -0.045729 -3.261312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389460 0.000000 3 C 2.463227 1.442260 0.000000 4 C 2.768886 2.433790 1.442240 0.000000 5 C 2.356773 2.768805 2.463177 1.389474 0.000000 6 N 1.417052 2.493121 2.950117 2.493190 1.417079 7 H 3.456702 2.223322 1.086545 2.223197 3.456601 8 H 1.093062 2.155168 3.454597 3.861682 3.337282 9 H 2.140949 1.093354 2.207735 3.443426 3.861067 10 H 3.861138 3.443429 2.207724 1.093345 2.140978 11 H 3.337290 3.861609 3.454539 2.155146 1.093069 12 H 2.955791 4.344813 5.250512 4.956795 3.774757 13 H 3.502672 4.874944 5.881525 5.672042 4.517687 14 H 3.765961 4.951099 5.250444 4.349611 2.960533 15 H 4.510198 5.669094 5.886277 4.885619 3.511937 6 7 8 9 10 6 N 0.000000 7 H 4.036661 0.000000 8 H 2.120226 4.365815 0.000000 9 H 3.456371 2.579847 2.460777 0.000000 10 H 3.456437 2.579681 4.953484 4.380731 0.000000 11 H 2.120268 4.365675 4.218772 4.953421 2.460763 12 H 2.464053 6.314371 2.561818 4.948748 5.893722 13 H 3.182038 6.927477 2.912007 5.365933 6.627609 14 H 2.458802 6.315019 4.039980 5.885991 4.957321 15 H 3.178557 6.933549 4.787189 6.621957 5.381947 11 12 13 14 15 11 H 0.000000 12 H 4.053396 0.000000 13 H 4.801295 0.751465 0.000000 14 H 2.573589 2.322040 2.922680 0.000000 15 H 2.929498 2.917947 3.429590 0.751653 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2561692 3.3474808 2.0453547 Leave Link 202 at Sun Jun 1 20:49:15 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.0226493720 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 20:49:16 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= 1169 LenP2D= 5964. 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 20:49:18 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:49:19 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. of initial guess= 0.7614 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= -250.811997155127 Leave Link 401 at Sun Jun 1 20:49:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558491295741 DIIS: error= 9.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558491295741 IErMin= 1 ErrMin= 9.45D-04 ErrMax= 9.45D-04 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=2.96D-03 OVMax= 3.88D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558551203195 Delta-E= -0.000059907455 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558551203195 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.14D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.137D+00 0.863D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D+00 0.863D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.37D-03 DE=-5.99D-05 OVMax= 1.58D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558549710172 Delta-E= 0.000001493023 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558551203195 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.28D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: 0.613D-02 0.568D+00 0.426D+00 Coeff-En: 0.000D+00 0.577D+00 0.423D+00 Coeff: 0.204D-02 0.574D+00 0.424D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=1.08D-03 DE= 1.49D-06 OVMax= 1.22D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558554585019 Delta-E= -0.000004874847 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558554585019 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.109D-01 0.242D+00 0.253D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.238D-01 0.976D+00 Coeff: -0.109D-01 0.242D+00 0.253D+00 0.516D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.06D-04 DE=-4.87D-06 OVMax= 3.96D-04 Cycle 5 Pass 0 IDiag 1: E= -250.558554954040 Delta-E= -0.000000369021 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558554954040 IErMin= 5 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.997D-01 0.119D+00 0.334D+00 0.454D+00 Coeff: -0.676D-02 0.997D-01 0.119D+00 0.334D+00 0.454D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=1.16D-04 DE=-3.69D-07 OVMax= 1.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.558568948087 Delta-E= -0.000013994047 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558568948087 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=1.16D-04 DE=-1.40D-05 OVMax= 1.67D-04 Cycle 7 Pass 1 IDiag 1: E= -250.558568993202 Delta-E= -0.000000045115 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558568993202 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00 0.761D+00 Coeff: 0.239D+00 0.761D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=6.15D-05 DE=-4.51D-08 OVMax= 9.18D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558568993625 Delta-E= -0.000000000423 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558568993625 IErMin= 2 ErrMin= 1.40D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.545D+00 0.499D+00 Coeff: -0.440D-01 0.545D+00 0.499D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=3.31D-05 DE=-4.23D-10 OVMax= 6.06D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558569000216 Delta-E= -0.000000006591 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558569000216 IErMin= 4 ErrMin= 5.61D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.296D+00 0.314D+00 0.431D+00 Coeff: -0.409D-01 0.296D+00 0.314D+00 0.431D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=1.24D-05 DE=-6.59D-09 OVMax= 2.52D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558569001021 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558569001021 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.834D-01-0.639D-01 0.211D+00 0.938D+00 Coeff: -0.141D-02-0.834D-01-0.639D-01 0.211D+00 0.938D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.49D-07 MaxDP=1.39D-05 DE=-8.05D-10 OVMax= 2.85D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558569001404 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558569001404 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01-0.182D+00-0.183D+00-0.214D-01 0.547D+00 0.821D+00 Coeff: 0.180D-01-0.182D+00-0.183D+00-0.214D-01 0.547D+00 0.821D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=1.29D-05 DE=-3.83D-10 OVMax= 2.62D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558569001566 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558569001566 IErMin= 7 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-03 0.271D-01 0.250D-01-0.172D-01-0.242D+00 0.122D-01 Coeff-Com: 0.120D+01 Coeff: -0.942D-03 0.271D-01 0.250D-01-0.172D-01-0.242D+00 0.122D-01 Coeff: 0.120D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=5.34D-06 DE=-1.62D-10 OVMax= 1.33D-05 Cycle 13 Pass 1 IDiag 1: E= -250.558569001593 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558569001593 IErMin= 8 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-02 0.304D-01 0.371D-01 0.323D-02-0.869D-01-0.133D+00 Coeff-Com: -0.108D+00 0.126D+01 Coeff: -0.313D-02 0.304D-01 0.371D-01 0.323D-02-0.869D-01-0.133D+00 Coeff: -0.108D+00 0.126D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.29D-06 DE=-2.70D-11 OVMax= 7.33D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558569001602 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558569001602 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 8.98D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.981D-02 0.145D-01 0.777D-02 0.532D-02-0.625D-01 Coeff-Com: -0.311D+00 0.533D+00 0.804D+00 Coeff: -0.137D-02 0.981D-02 0.145D-01 0.777D-02 0.532D-02-0.625D-01 Coeff: -0.311D+00 0.533D+00 0.804D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=1.09D-06 DE=-8.13D-12 OVMax= 3.62D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558569001603 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558569001603 IErMin=10 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 8.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.756D-02-0.706D-02 0.318D-02 0.349D-01 0.217D-01 Coeff-Com: -0.127D+00-0.233D+00 0.472D+00 0.842D+00 Coeff: 0.598D-03-0.756D-02-0.706D-02 0.318D-02 0.349D-01 0.217D-01 Coeff: -0.127D+00-0.233D+00 0.472D+00 0.842D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=8.50D-07 DE=-1.76D-12 OVMax= 2.71D-06 Cycle 16 Pass 1 IDiag 1: E= -250.558569001605 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558569001605 IErMin=11 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.315D-02-0.360D-02-0.812D-03 0.594D-02 0.159D-01 Coeff-Com: 0.353D-01-0.166D+00-0.127D-03 0.660D-01 0.105D+01 Coeff: 0.341D-03-0.315D-02-0.360D-02-0.812D-03 0.594D-02 0.159D-01 Coeff: 0.353D-01-0.166D+00-0.127D-03 0.660D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.86D-07 DE=-1.31D-12 OVMax= 1.20D-06 Cycle 17 Pass 1 IDiag 1: E= -250.558569001606 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.558569001606 IErMin=12 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 4.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-04-0.258D-04-0.461D-03-0.148D-02-0.520D-02 0.346D-02 Coeff-Com: 0.501D-01-0.459D-01-0.106D+00-0.222D+00 0.597D+00 0.731D+00 Coeff: 0.693D-04-0.258D-04-0.461D-03-0.148D-02-0.520D-02 0.346D-02 Coeff: 0.501D-01-0.459D-01-0.106D+00-0.222D+00 0.597D+00 0.731D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.98D-07 DE=-1.25D-12 OVMax= 7.01D-07 Cycle 18 Pass 1 IDiag 1: E= -250.558569001605 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.558569001606 IErMin=13 ErrMin= 5.17D-09 ErrMax= 5.17D-09 EMaxC= 1.00D-01 BMatC= 3.41D-15 BMatP= 2.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.134D-02 0.132D-02-0.648D-04-0.390D-02-0.524D-02 Coeff-Com: 0.226D-02 0.490D-01-0.158D-01-0.113D+00-0.182D+00 0.253D+00 Coeff-Com: 0.101D+01 Coeff: -0.124D-03 0.134D-02 0.132D-02-0.648D-04-0.390D-02-0.524D-02 Coeff: 0.226D-02 0.490D-01-0.158D-01-0.113D+00-0.182D+00 0.253D+00 Coeff: 0.101D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=7.35D-08 DE= 5.12D-13 OVMax= 2.27D-07 SCF Done: E(UB+HF-LYP) = -250.558569002 A.U. after 18 cycles Convg = 0.4435D-08 -V/T = 2.0065 S**2 = 0.7614 KE= 2.489493377163D+02 PE=-1.040271345488D+03 EE= 3.157407893976D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7500 Leave Link 502 at Sun Jun 1 20:50:00 2008, MaxMem= 62914560 cpu: 60.8 (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= 1169 LenP2D= 5964. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:50:01 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 20:50:02 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 20:50:09 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.13520991D+00-5.31279006D-03 4.64711690D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004391579 0.000003505 -0.003809753 2 6 -0.002201067 0.000018152 -0.000510435 3 6 -0.000108070 0.000000645 0.000466913 4 6 0.002219425 -0.000013535 0.000440839 5 6 -0.002449931 0.000025468 -0.005272745 6 7 -0.001420380 -0.000027135 0.006592747 7 1 -0.000202469 -0.000000754 0.000938280 8 1 0.000329680 0.000003741 -0.000124367 9 1 -0.000040529 0.000002553 0.000166025 10 1 -0.000032308 -0.000000554 0.000165624 11 1 -0.000249887 -0.000017361 -0.000258976 12 1 -0.001144163 -0.000003978 0.001505304 13 1 0.000555043 0.000029847 -0.000994641 14 1 0.000460512 0.000012212 0.001804928 15 1 -0.000107435 -0.000032805 -0.001109741 ------------------------------------------------------------------- Cartesian Forces: Max 0.006592747 RMS 0.001727963 Leave Link 716 at Sun Jun 1 20:50:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003487274 RMS 0.000802456 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= 1.41D+00 RLast= 2.79D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00150 0.00230 0.00230 0.01293 0.01328 Eigenvalues --- 0.01560 0.01674 0.01682 0.01773 0.01827 Eigenvalues --- 0.01968 0.01983 0.03862 0.05103 0.06308 Eigenvalues --- 0.07532 0.13125 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16020 0.16441 0.19915 0.21686 Eigenvalues --- 0.21916 0.35146 0.35199 0.35251 0.35267 Eigenvalues --- 0.35503 0.38298 0.38413 0.40295 0.43959 Eigenvalues --- 0.44309 0.49419 0.50147 0.521201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.93861757D-04. Quartic linear search produced a step of 0.74681. Iteration 1 RMS(Cart)= 0.02782474 RMS(Int)= 0.00013591 Iteration 2 RMS(Cart)= 0.00011199 RMS(Int)= 0.00009458 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62570 0.00088 0.00009 0.00126 0.00135 2.62705 R2 2.67784 -0.00349 0.00160 -0.00828 -0.00687 2.67097 R3 2.06559 -0.00015 -0.00021 -0.00022 -0.00044 2.06515 R4 5.58563 -0.00154 -0.09456 -0.04332 -0.13776 5.44787 R5 2.72548 0.00154 -0.00249 0.00342 0.00097 2.72644 R6 2.06614 0.00008 -0.00020 -0.00015 -0.00034 2.06580 R7 2.72544 0.00155 -0.00251 0.00343 0.00095 2.72639 R8 2.05327 0.00096 -0.00017 0.00138 0.00121 2.05448 R9 2.62573 0.00088 0.00009 0.00127 0.00136 2.62709 R10 2.06612 0.00008 -0.00019 -0.00015 -0.00034 2.06578 R11 2.67789 -0.00348 0.00162 -0.00830 -0.00686 2.67103 R12 2.06560 -0.00015 -0.00022 -0.00021 -0.00043 2.06517 R13 5.59460 -0.00156 -0.09438 -0.04288 -0.13715 5.45745 R14 4.65639 0.00087 -0.11065 -0.02391 -0.13461 4.52177 R15 4.64646 0.00090 -0.11036 -0.02275 -0.13317 4.51329 R16 1.42006 0.00048 0.00156 0.00150 0.00305 1.42311 R17 1.42042 0.00048 0.00160 0.00150 0.00310 1.42352 A1 2.18736 0.00050 -0.00102 -0.00230 -0.00336 2.18400 A2 2.09462 -0.00035 -0.00093 0.00038 -0.00041 2.09421 A3 2.00120 -0.00015 0.00195 0.00191 0.00377 2.00497 A4 1.02241 -0.00086 0.01214 -0.00309 0.00928 1.03169 A5 2.10968 -0.00085 0.00029 -0.00246 -0.00221 2.10747 A6 2.07116 0.00058 -0.00111 0.00240 0.00131 2.07247 A7 2.10234 0.00027 0.00082 0.00006 0.00091 2.10325 A8 2.00846 -0.00051 0.00135 0.00136 0.00272 2.01117 A9 2.13745 0.00025 -0.00067 -0.00068 -0.00135 2.13610 A10 2.13728 0.00025 -0.00068 -0.00068 -0.00136 2.13591 A11 2.10962 -0.00085 0.00030 -0.00246 -0.00220 2.10741 A12 2.10237 0.00027 0.00081 0.00008 0.00091 2.10328 A13 2.07120 0.00058 -0.00111 0.00238 0.00129 2.07249 A14 2.18741 0.00050 -0.00103 -0.00230 -0.00337 2.18404 A15 2.09456 -0.00035 -0.00094 0.00035 -0.00045 2.09410 A16 2.00122 -0.00015 0.00197 0.00195 0.00383 2.00504 A17 1.02924 -0.00087 0.01210 -0.00334 0.00899 1.03823 A18 1.96385 0.00122 0.00012 0.00816 0.00843 1.97228 A19 2.64558 -0.00104 -0.00109 0.00005 -0.00098 2.64461 A20 2.65383 -0.00105 -0.00110 -0.00022 -0.00126 2.65257 A21 0.98240 -0.00088 -0.00193 0.00807 0.00642 0.98883 A22 2.30226 0.00101 0.00934 0.00637 0.01543 2.31769 A23 2.79982 0.00046 0.01856 0.00931 0.02815 2.82797 A24 2.31171 0.00099 0.00917 0.00622 0.01512 2.32682 A25 2.80798 0.00044 0.01834 0.00915 0.02776 2.83573 A26 3.12072 -0.00006 -0.00054 -0.00080 -0.00131 3.11941 A27 3.11508 -0.00007 -0.00012 -0.00068 -0.00078 3.11430 D1 0.00101 -0.00002 0.00018 -0.00028 -0.00012 0.00089 D2 -3.14127 -0.00002 0.00008 -0.00004 0.00001 -3.14126 D3 -3.14064 0.00001 0.00006 -0.00045 -0.00039 -3.14103 D4 0.00026 0.00001 -0.00004 -0.00021 -0.00026 0.00001 D5 -3.11910 0.00005 0.00077 0.00102 0.00184 -3.11726 D6 0.00790 0.00003 0.00031 0.00080 0.00117 0.00908 D7 -0.00050 0.00001 -0.00009 0.00014 0.00005 -0.00045 D8 3.08247 0.00005 -0.00126 -0.00073 -0.00198 3.08049 D9 3.14115 -0.00002 0.00002 0.00029 0.00031 3.14146 D10 -0.05906 0.00002 -0.00114 -0.00058 -0.00172 -0.06079 D11 0.01978 0.00005 0.00039 0.00143 0.00182 0.02161 D12 -0.00046 0.00001 -0.00007 0.00013 0.00007 -0.00039 D13 3.14120 0.00001 -0.00008 0.00017 0.00009 3.14129 D14 -3.14135 0.00001 0.00004 -0.00012 -0.00006 -3.14142 D15 0.00031 0.00001 0.00002 -0.00008 -0.00004 0.00027 D16 -0.00050 0.00001 -0.00012 0.00014 0.00003 -0.00047 D17 -3.14137 0.00001 0.00000 -0.00007 -0.00006 -3.14144 D18 3.14103 0.00001 -0.00011 0.00011 0.00001 3.14104 D19 0.00015 0.00001 0.00001 -0.00011 -0.00009 0.00007 D20 0.00105 -0.00002 0.00022 -0.00030 -0.00010 0.00095 D21 -3.14089 0.00001 -0.00003 -0.00032 -0.00035 -3.14124 D22 -3.14124 -0.00002 0.00011 -0.00009 -0.00001 -3.14125 D23 0.00000 0.00001 -0.00014 -0.00011 -0.00026 -0.00026 D24 -3.11352 0.00006 0.00064 0.00096 0.00164 -3.11187 D25 0.00966 0.00003 0.00044 0.00081 0.00130 0.01096 D26 -0.00054 0.00001 -0.00011 0.00016 0.00006 -0.00048 D27 3.09438 0.00004 -0.00201 -0.00106 -0.00305 3.09133 D28 3.14139 -0.00003 0.00013 0.00017 0.00029 -3.14150 D29 -0.04687 0.00000 -0.00177 -0.00104 -0.00282 -0.04969 D30 0.02491 0.00005 0.00029 0.00125 0.00155 0.02646 D31 -3.10525 0.00000 0.00053 0.00189 0.00238 -3.10288 D32 3.08856 -0.00006 -0.00258 0.00037 -0.00222 3.08634 D33 -3.09754 -0.00001 0.00011 0.00176 0.00184 -3.09570 D34 3.08916 -0.00006 -0.00253 0.00049 -0.00204 3.08712 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.112523 0.001800 NO RMS Displacement 0.027907 0.001200 NO Predicted change in Energy=-1.622405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:50:11 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 0.505540 -0.020471 -0.486086 2 6 0 0.176109 -0.023099 0.864489 3 6 0 1.205655 0.001387 1.874946 4 6 0 2.558434 0.027363 1.374120 5 6 0 2.810246 0.027324 0.006922 6 7 0 1.821041 0.004164 -1.002421 7 1 0 0.978357 0.000258 2.938105 8 1 0 -0.284377 -0.038662 -1.241057 9 1 0 -0.879435 -0.043564 1.148097 10 1 0 3.405610 0.046887 2.064712 11 1 0 3.839905 0.046823 -0.358766 12 1 0 1.143166 0.038922 -3.296950 13 1 0 0.717458 0.043867 -3.918140 14 1 0 3.361317 -0.040076 -2.827170 15 1 0 3.997927 -0.047739 -3.229812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390175 0.000000 3 C 2.462745 1.442771 0.000000 4 C 2.770745 2.436748 1.442744 0.000000 5 C 2.357332 2.770675 2.462701 1.390194 0.000000 6 N 1.413418 2.488352 2.942439 2.488420 1.413449 7 H 3.456743 2.223518 1.087186 2.223382 3.456643 8 H 1.092831 2.155368 3.454167 3.863299 3.337439 9 H 2.142252 1.093172 2.208603 3.446020 3.862777 10 H 3.862838 3.446028 2.208593 1.093163 2.142274 11 H 3.337473 3.863242 3.454099 2.155328 1.092843 12 H 2.882889 4.272776 5.172409 4.880780 3.700657 13 H 3.439192 4.813635 5.813775 5.603345 4.448163 14 H 3.692766 4.875878 5.172861 4.277851 2.887958 15 H 4.441344 5.600911 5.818741 4.824310 3.448575 6 7 8 9 10 6 N 0.000000 7 H 4.029625 0.000000 8 H 2.119331 4.365937 0.000000 9 H 3.452474 2.580201 2.462149 0.000000 10 H 3.452534 2.580028 4.954940 4.382918 0.000000 11 H 2.119416 4.365774 4.218465 4.954893 2.462084 12 H 2.392819 6.237352 2.504115 4.884277 5.819462 13 H 3.117834 6.861346 2.859590 5.312671 6.559016 14 H 2.388329 6.238471 3.975782 5.812636 4.892856 15 H 3.114931 6.867555 4.721584 6.553988 5.328394 11 12 13 14 15 11 H 0.000000 12 H 3.988156 0.000000 13 H 4.734853 0.753079 0.000000 14 H 2.515873 2.268729 2.861338 0.000000 15 H 2.876946 2.856865 3.353157 0.753293 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2711901 3.3964257 2.0658529 Leave Link 202 at Sun Jun 1 20:50:13 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5499488918 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 20:50:14 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= 1169 LenP2D= 5977. 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 20:50:16 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:50:17 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. of initial guess= 0.7614 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= -250.811532385131 Leave Link 401 at Sun Jun 1 20:50:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558674526138 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558674526138 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.62D-04 MaxDP=2.83D-03 OVMax= 4.57D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558715624227 Delta-E= -0.000041098089 Rises=F Damp=T DIIS: error= 5.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558715624227 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 5.64D-04 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.64D-03 Coeff-Com: -0.355D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.353D+00 0.135D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=2.77D-03 DE=-4.11D-05 OVMax= 4.32D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558739677283 Delta-E= -0.000024053056 Rises=F Damp=F DIIS: error= 9.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558739677283 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 9.75D-04 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.530D+00 0.107D+01 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.260D+00 0.868D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=4.37D-03 DE=-2.41D-05 OVMax= 6.67D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558683013502 Delta-E= 0.000056663781 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.558739677283 IErMin= 2 ErrMin= 5.64D-04 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 4.13D-05 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: -0.949D-01 0.162D+00 0.630D+00 0.303D+00 Coeff-En: 0.000D+00 0.000D+00 0.713D+00 0.287D+00 Coeff: -0.183D-01 0.313D-01 0.697D+00 0.290D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.38D-03 DE= 5.67D-05 OVMax= 3.88D-03 Cycle 5 Pass 0 IDiag 1: E= -250.558760080948 Delta-E= -0.000077067446 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558760080948 IErMin= 5 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.114D-01-0.407D-01 0.410D+00 0.139D+00 0.481D+00 Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.000D+00 0.848D+00 Coeff: 0.114D-01-0.405D-01 0.409D+00 0.138D+00 0.482D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=6.43D-04 DE=-7.71D-05 OVMax= 8.47D-04 Cycle 6 Pass 0 IDiag 1: E= -250.558762845878 Delta-E= -0.000002764930 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558762845878 IErMin= 6 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.172D-01-0.859D-01-0.279D-01-0.738D-01 0.119D+01 Coeff: 0.106D-01-0.172D-01-0.859D-01-0.279D-01-0.738D-01 0.119D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=7.64D-05 DE=-2.76D-06 OVMax= 1.22D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -250.558777155891 Delta-E= -0.000014310013 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558777155891 IErMin= 1 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=7.64D-05 DE=-1.43D-05 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: E= -250.558777200587 Delta-E= -0.000000044696 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558777200587 IErMin= 2 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-02 0.991D+00 Coeff: 0.906D-02 0.991D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=4.85D-05 DE=-4.47D-08 OVMax= 6.08D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558777199717 Delta-E= 0.000000000869 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558777200587 IErMin= 2 ErrMin= 4.85D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.661D+00 0.386D+00 Coeff: -0.472D-01 0.661D+00 0.386D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.52D-05 DE= 8.69D-10 OVMax= 3.92D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558777202599 Delta-E= -0.000000002881 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558777202599 IErMin= 4 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 5.03D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.272D+00 0.227D+00 0.526D+00 Coeff: -0.253D-01 0.272D+00 0.227D+00 0.526D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=9.56D-06 DE=-2.88D-09 OVMax= 2.33D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558777202839 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558777202839 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 5.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-02-0.114D+00 0.632D-02 0.360D+00 0.742D+00 Coeff: 0.539D-02-0.114D+00 0.632D-02 0.360D+00 0.742D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=7.69D-06 DE=-2.41D-10 OVMax= 2.35D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558777203004 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 6.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558777203004 IErMin= 6 ErrMin= 6.79D-07 ErrMax= 6.79D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-02-0.114D+00-0.312D-01 0.591D-01 0.161D+00 0.916D+00 Coeff: 0.892D-02-0.114D+00-0.312D-01 0.591D-01 0.161D+00 0.916D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=7.11D-06 DE=-1.65D-10 OVMax= 2.14D-05 Cycle 13 Pass 1 IDiag 1: E= -250.558777203077 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558777203077 IErMin= 7 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.358D-01 0.161D-01-0.131D+00-0.521D+00 0.430D+00 Coeff-Com: 0.117D+01 Coeff: -0.124D-02 0.358D-01 0.161D-01-0.131D+00-0.521D+00 0.430D+00 Coeff: 0.117D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=6.06D-06 DE=-7.23D-11 OVMax= 2.25D-05 Cycle 14 Pass 1 IDiag 1: E= -250.558777203126 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558777203126 IErMin= 8 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.379D-01 0.243D-01 0.135D-01-0.912D-01-0.195D+00 Coeff-Com: -0.112D+00 0.133D+01 Coeff: -0.293D-02 0.379D-01 0.243D-01 0.135D-01-0.912D-01-0.195D+00 Coeff: -0.112D+00 0.133D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.96D-06 DE=-4.96D-11 OVMax= 1.03D-05 Cycle 15 Pass 1 IDiag 1: E= -250.558777203134 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558777203134 IErMin= 9 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.148D-01 0.126D-01 0.363D-01 0.373D-01-0.166D+00 Coeff-Com: -0.305D+00 0.691D+00 0.681D+00 Coeff: -0.141D-02 0.148D-01 0.126D-01 0.363D-01 0.373D-01-0.166D+00 Coeff: -0.305D+00 0.691D+00 0.681D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=9.03D-07 DE=-8.19D-12 OVMax= 2.93D-06 Cycle 16 Pass 1 IDiag 1: E= -250.558777203135 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558777203135 IErMin=10 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.606D-02-0.151D-02 0.117D-01 0.337D-01 0.730D-02 Coeff-Com: -0.102D+00-0.130D+00 0.260D+00 0.927D+00 Coeff: 0.340D-03-0.606D-02-0.151D-02 0.117D-01 0.337D-01 0.730D-02 Coeff: -0.102D+00-0.130D+00 0.260D+00 0.927D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=5.21D-07 DE=-3.98D-13 OVMax= 1.69D-06 Cycle 17 Pass 1 IDiag 1: E= -250.558777203137 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558777203137 IErMin=11 ErrMin= 9.06D-09 ErrMax= 9.06D-09 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.313D-02-0.104D-02 0.134D-02 0.737D-02 0.193D-01 Coeff-Com: -0.121D-01-0.104D+00 0.406D-01 0.301D+00 0.751D+00 Coeff: 0.217D-03-0.313D-02-0.104D-02 0.134D-02 0.737D-02 0.193D-01 Coeff: -0.121D-01-0.104D+00 0.406D-01 0.301D+00 0.751D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=6.73D-08 DE=-2.10D-12 OVMax= 2.29D-07 SCF Done: E(UB+HF-LYP) = -250.558777203 A.U. after 17 cycles Convg = 0.4562D-08 -V/T = 2.0064 S**2 = 0.7613 KE= 2.489598634369D+02 PE=-1.041318928312D+03 EE= 3.162503387803D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7613, after 0.7500 Leave Link 502 at Sun Jun 1 20:50:45 2008, MaxMem= 62914560 cpu: 51.3 (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= 1169 LenP2D= 5977. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:50:47 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 20:50:48 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 20:50:54 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14747174D+00-5.01913344D-03 5.24506833D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003044671 -0.000033875 -0.001497699 2 6 -0.001590711 0.000017993 -0.001142418 3 6 -0.000276950 0.000001076 0.001261913 4 6 0.001921424 -0.000014887 -0.000388223 5 6 -0.002163577 0.000058446 -0.002610395 6 7 -0.000794614 -0.000020709 0.003652351 7 1 -0.000123624 0.000000350 0.000567540 8 1 0.000401624 0.000020766 -0.000317904 9 1 -0.000067304 0.000002365 0.000206172 10 1 -0.000025220 -0.000000217 0.000214366 11 1 -0.000238143 -0.000032769 -0.000472157 12 1 -0.001337099 0.000010752 0.000826095 13 1 0.000570960 0.000026069 -0.000710229 14 1 0.000916246 -0.000008330 0.001254424 15 1 -0.000237681 -0.000027030 -0.000843835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652351 RMS 0.001093319 Leave Link 716 at Sun Jun 1 20:50:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002273084 RMS 0.000567954 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= 2.76D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00190 0.00230 0.00230 0.01280 0.01335 Eigenvalues --- 0.01562 0.01672 0.01686 0.01774 0.01830 Eigenvalues --- 0.01966 0.01983 0.03870 0.05087 0.06320 Eigenvalues --- 0.06600 0.12597 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16011 0.16227 0.20854 0.21685 Eigenvalues --- 0.21812 0.35146 0.35173 0.35251 0.35268 Eigenvalues --- 0.35529 0.38297 0.38413 0.40303 0.41640 Eigenvalues --- 0.44309 0.44966 0.50070 0.500851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.57620743D-05. Quartic linear search produced a step of 0.55941. Iteration 1 RMS(Cart)= 0.01198030 RMS(Int)= 0.00004734 Iteration 2 RMS(Cart)= 0.00006178 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62705 0.00039 0.00076 0.00034 0.00109 2.62814 R2 2.67097 -0.00227 -0.00384 -0.00522 -0.00914 2.66184 R3 2.06515 -0.00007 -0.00024 -0.00003 -0.00027 2.06488 R4 5.44787 -0.00097 -0.07707 0.00936 -0.06765 5.38022 R5 2.72644 0.00144 0.00054 0.00301 0.00356 2.73000 R6 2.06580 0.00012 -0.00019 0.00008 -0.00011 2.06569 R7 2.72639 0.00145 0.00053 0.00302 0.00357 2.72996 R8 2.05448 0.00058 0.00068 0.00074 0.00142 2.05591 R9 2.62709 0.00039 0.00076 0.00034 0.00110 2.62819 R10 2.06578 0.00012 -0.00019 0.00008 -0.00011 2.06567 R11 2.67103 -0.00227 -0.00384 -0.00525 -0.00916 2.66188 R12 2.06517 -0.00007 -0.00024 -0.00002 -0.00026 2.06492 R13 5.45745 -0.00099 -0.07672 0.00942 -0.06725 5.39020 R14 4.52177 0.00080 -0.07530 0.02834 -0.04699 4.47478 R15 4.51329 0.00084 -0.07450 0.02916 -0.04537 4.46792 R16 1.42311 0.00026 0.00171 0.00011 0.00182 1.42493 R17 1.42352 0.00025 0.00173 0.00006 0.00180 1.42532 A1 2.18400 0.00063 -0.00188 -0.00021 -0.00210 2.18190 A2 2.09421 -0.00025 -0.00023 0.00048 0.00030 2.09451 A3 2.00497 -0.00038 0.00211 -0.00027 0.00180 2.00677 A4 1.03169 -0.00092 0.00519 -0.00767 -0.00239 1.02930 A5 2.10747 -0.00049 -0.00124 -0.00132 -0.00258 2.10489 A6 2.07247 0.00044 0.00073 0.00179 0.00254 2.07501 A7 2.10325 0.00006 0.00051 -0.00048 0.00004 2.10329 A8 2.01117 -0.00072 0.00152 -0.00043 0.00109 2.01226 A9 2.13610 0.00036 -0.00076 0.00021 -0.00054 2.13556 A10 2.13591 0.00036 -0.00076 0.00022 -0.00054 2.13537 A11 2.10741 -0.00050 -0.00123 -0.00132 -0.00258 2.10484 A12 2.10328 0.00006 0.00051 -0.00046 0.00006 2.10334 A13 2.07249 0.00044 0.00072 0.00179 0.00252 2.07501 A14 2.18404 0.00063 -0.00189 -0.00020 -0.00210 2.18194 A15 2.09410 -0.00025 -0.00025 0.00047 0.00026 2.09437 A16 2.00504 -0.00039 0.00214 -0.00027 0.00184 2.00688 A17 1.03823 -0.00094 0.00503 -0.00795 -0.00283 1.03540 A18 1.97228 0.00045 0.00472 0.00347 0.00827 1.98055 A19 2.64461 -0.00025 -0.00055 0.00246 0.00193 2.64654 A20 2.65257 -0.00027 -0.00070 0.00214 0.00146 2.65403 A21 0.98883 -0.00007 0.00359 0.00811 0.01183 1.00065 A22 2.31769 0.00080 0.00863 0.00244 0.01095 2.32865 A23 2.82797 0.00044 0.01575 0.00066 0.01652 2.84449 A24 2.32682 0.00078 0.00846 0.00232 0.01066 2.33748 A25 2.83573 0.00042 0.01553 0.00057 0.01621 2.85195 A26 3.11941 -0.00005 -0.00073 -0.00053 -0.00126 3.11815 A27 3.11430 -0.00005 -0.00044 -0.00057 -0.00101 3.11329 D1 0.00089 -0.00002 -0.00007 -0.00023 -0.00031 0.00058 D2 -3.14126 -0.00001 0.00001 -0.00008 -0.00008 -3.14134 D3 -3.14103 0.00000 -0.00022 -0.00015 -0.00037 -3.14140 D4 0.00001 0.00001 -0.00014 0.00000 -0.00014 -0.00014 D5 -3.11726 0.00002 0.00103 0.00032 0.00136 -3.11590 D6 0.00908 0.00001 0.00066 0.00017 0.00084 0.00992 D7 -0.00045 0.00001 0.00003 0.00012 0.00015 -0.00030 D8 3.08049 0.00001 -0.00111 -0.00053 -0.00165 3.07885 D9 3.14146 -0.00001 0.00017 0.00004 0.00021 -3.14152 D10 -0.06079 -0.00001 -0.00096 -0.00062 -0.00159 -0.06238 D11 0.02161 0.00003 0.00102 0.00054 0.00155 0.02316 D12 -0.00039 0.00001 0.00004 0.00008 0.00013 -0.00026 D13 3.14129 0.00001 0.00005 0.00013 0.00018 3.14147 D14 -3.14142 0.00000 -0.00004 -0.00007 -0.00010 -3.14151 D15 0.00027 0.00000 -0.00002 -0.00003 -0.00005 0.00022 D16 -0.00047 0.00001 0.00002 0.00016 0.00018 -0.00029 D17 -3.14144 0.00000 -0.00004 -0.00001 -0.00005 -3.14148 D18 3.14104 0.00001 0.00000 0.00012 0.00013 3.14116 D19 0.00007 0.00000 -0.00005 -0.00006 -0.00010 -0.00003 D20 0.00095 -0.00002 -0.00006 -0.00029 -0.00035 0.00060 D21 -3.14124 0.00000 -0.00019 -0.00005 -0.00025 -3.14149 D22 -3.14125 -0.00001 -0.00001 -0.00012 -0.00013 -3.14138 D23 -0.00026 0.00001 -0.00014 0.00012 -0.00003 -0.00029 D24 -3.11187 0.00003 0.00092 0.00022 0.00115 -3.11073 D25 0.01096 0.00001 0.00073 0.00007 0.00081 0.01177 D26 -0.00048 0.00001 0.00003 0.00015 0.00018 -0.00030 D27 3.09133 0.00000 -0.00171 -0.00052 -0.00224 3.08909 D28 -3.14150 -0.00001 0.00016 -0.00008 0.00008 -3.14142 D29 -0.04969 -0.00002 -0.00158 -0.00075 -0.00233 -0.05203 D30 0.02646 0.00003 0.00086 0.00037 0.00123 0.02768 D31 -3.10288 0.00001 0.00133 0.00092 0.00223 -3.10065 D32 3.08634 -0.00003 -0.00124 0.00037 -0.00086 3.08548 D33 -3.09570 0.00000 0.00103 0.00083 0.00184 -3.09386 D34 3.08712 -0.00003 -0.00114 0.00029 -0.00084 3.08628 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.049172 0.001800 NO RMS Displacement 0.011988 0.001200 NO Predicted change in Energy=-7.837471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:50:57 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 0.508065 -0.021015 -0.494902 2 6 0 0.175873 -0.023436 0.855594 3 6 0 1.207402 0.001463 1.866710 4 6 0 2.562169 0.027714 1.365834 5 6 0 2.811174 0.027694 -0.002470 6 7 0 1.821124 0.004006 -1.004172 7 1 0 0.980048 0.000383 2.930626 8 1 0 -0.280044 -0.039801 -1.251538 9 1 0 -0.879439 -0.044185 1.139819 10 1 0 3.409023 0.047563 2.056718 11 1 0 3.839819 0.047574 -0.370578 12 1 0 1.137228 0.040057 -3.270929 13 1 0 0.717692 0.045799 -3.897455 14 1 0 3.356773 -0.041025 -2.801330 15 1 0 3.990046 -0.049406 -3.210940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390753 0.000000 3 C 2.463084 1.444655 0.000000 4 C 2.772012 2.440772 1.444631 0.000000 5 C 2.355668 2.771948 2.463048 1.390776 0.000000 6 N 1.408583 2.483210 2.935749 2.483271 1.408604 7 H 3.457957 2.225539 1.087938 2.225405 3.457864 8 H 1.092688 2.155953 3.455093 3.864371 3.334719 9 H 2.144299 1.093115 2.210285 3.449771 3.864015 10 H 3.864068 3.449782 2.210286 1.093105 2.144312 11 H 3.334778 3.864329 3.455025 2.155901 1.092708 12 H 2.847087 4.237503 5.138263 4.850791 3.672203 13 H 3.409659 4.784332 5.785099 5.577152 4.421979 14 H 3.665398 4.846805 5.139280 4.242802 2.852371 15 H 4.416091 5.575418 5.790356 4.794959 3.419059 6 7 8 9 10 6 N 0.000000 7 H 4.023687 0.000000 8 H 2.116133 4.368060 0.000000 9 H 3.448487 2.581989 2.465336 0.000000 10 H 3.448531 2.581833 4.955947 4.386346 0.000000 11 H 2.116239 4.367890 4.213905 4.955917 2.465228 12 H 2.367953 6.203674 2.468396 4.850644 5.791799 13 H 3.096836 6.833270 2.829078 5.285173 6.534175 14 H 2.364323 6.205309 3.953263 5.786031 4.859137 15 H 3.094657 6.839693 4.698193 6.530009 5.300492 11 12 13 14 15 11 H 0.000000 12 H 3.964353 0.000000 13 H 4.710259 0.754041 0.000000 14 H 2.479867 2.270126 2.858981 0.000000 15 H 2.845985 2.854851 3.344947 0.754245 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2688853 3.4225943 2.0751648 Leave Link 202 at Sun Jun 1 20:50:59 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.8237671470 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 20:51:00 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= 1171 LenP2D= 5986. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:51:01 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:51:02 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. of initial guess= 0.7613 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= -250.811303144813 Leave Link 401 at Sun Jun 1 20:51:04 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558812714690 DIIS: error= 5.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558812714690 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 9.92D-05 BMatP= 9.92D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=2.53D-03 OVMax= 3.22D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558850626431 Delta-E= -0.000037911741 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558850626431 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 7.62D-04 EMaxC= 1.00D-01 BMatC= 4.91D-05 BMatP= 9.92D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: 0.375D+00 0.625D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.372D+00 0.628D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.88D-03 DE=-3.79D-05 OVMax= 4.26D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558848022987 Delta-E= 0.000002603444 Rises=F Damp=F DIIS: error= 8.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558850626431 IErMin= 1 ErrMin= 5.07D-04 ErrMax= 8.14D-04 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 4.91D-05 IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 Coeff-Com: -0.103D-01 0.520D+00 0.490D+00 Coeff-En: 0.000D+00 0.534D+00 0.466D+00 Coeff: -0.267D-02 0.530D+00 0.473D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.92D-05 MaxDP=1.18D-03 DE= 2.60D-06 OVMax= 2.14D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558863795135 Delta-E= -0.000015772148 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558863795135 IErMin= 4 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 4.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.164D+00 0.171D+00 0.683D+00 Coeff: -0.172D-01 0.164D+00 0.171D+00 0.683D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.98D-04 DE=-1.58D-05 OVMax= 4.36D-04 Cycle 5 Pass 0 IDiag 1: E= -250.558863952435 Delta-E= -0.000000157300 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558863952435 IErMin= 5 ErrMin= 3.90D-05 ErrMax= 3.90D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-02 0.372D-01 0.455D-01 0.405D+00 0.521D+00 Coeff: -0.858D-02 0.372D-01 0.455D-01 0.405D+00 0.521D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.09D-04 DE=-1.57D-07 OVMax= 1.32D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.558876122221 Delta-E= -0.000012169785 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558876122221 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=1.09D-04 DE=-1.22D-05 OVMax= 2.05D-04 Cycle 7 Pass 1 IDiag 1: E= -250.558876179143 Delta-E= -0.000000056923 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558876179143 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D+00 0.714D+00 Coeff: 0.286D+00 0.714D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=7.50D-05 DE=-5.69D-08 OVMax= 9.17D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558876182174 Delta-E= -0.000000003030 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558876182174 IErMin= 2 ErrMin= 1.42D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.523D+00 0.534D+00 Coeff: -0.572D-01 0.523D+00 0.534D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=4.44D-05 DE=-3.03D-09 OVMax= 6.69D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558876189395 Delta-E= -0.000000007221 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558876189395 IErMin= 4 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.237D+00 0.303D+00 0.509D+00 Coeff: -0.498D-01 0.237D+00 0.303D+00 0.509D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=2.15D-05 DE=-7.22D-09 OVMax= 3.91D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558876190337 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558876190337 IErMin= 5 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 7.28D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-02-0.152D+00-0.123D+00 0.343D+00 0.929D+00 Coeff: 0.331D-02-0.152D+00-0.123D+00 0.343D+00 0.929D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.03D-07 MaxDP=1.45D-05 DE=-9.42D-10 OVMax= 3.12D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558876190905 Delta-E= -0.000000000567 Rises=F Damp=F DIIS: error= 9.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558876190905 IErMin= 6 ErrMin= 9.33D-07 ErrMax= 9.33D-07 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 7.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.129D+00-0.123D+00 0.793D-01 0.475D+00 0.685D+00 Coeff: 0.128D-01-0.129D+00-0.123D+00 0.793D-01 0.475D+00 0.685D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.26D-06 DE=-5.67D-10 OVMax= 1.70D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558876190996 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558876190996 IErMin= 7 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 9.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.926D-02-0.990D-02-0.292D-01-0.244D-01 0.174D+00 Coeff-Com: 0.896D+00 Coeff: 0.269D-02-0.926D-02-0.990D-02-0.292D-01-0.244D-01 0.174D+00 Coeff: 0.896D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=3.53D-06 DE=-9.18D-11 OVMax= 9.42D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558876191018 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558876191018 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.412D-01 0.396D-01-0.141D-01-0.159D+00-0.201D+00 Coeff-Com: 0.522D-02 0.129D+01 Coeff: -0.412D-02 0.412D-01 0.396D-01-0.141D-01-0.159D+00-0.201D+00 Coeff: 0.522D-02 0.129D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=3.25D-06 DE=-2.20D-11 OVMax= 1.00D-05 Cycle 14 Pass 1 IDiag 1: E= -250.558876191033 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558876191033 IErMin= 9 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.216D-01 0.219D-01 0.218D-02-0.707D-01-0.142D+00 Coeff-Com: -0.257D+00 0.567D+00 0.860D+00 Coeff: -0.262D-02 0.216D-01 0.219D-01 0.218D-02-0.707D-01-0.142D+00 Coeff: -0.257D+00 0.567D+00 0.860D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.71D-06 DE=-1.42D-11 OVMax= 5.88D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558876191035 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558876191035 IErMin=10 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 4.24D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-03-0.561D-02-0.394D-02 0.657D-02 0.272D-01 0.101D-01 Coeff-Com: -0.125D+00-0.232D+00 0.386D+00 0.935D+00 Coeff: 0.380D-03-0.561D-02-0.394D-02 0.657D-02 0.272D-01 0.101D-01 Coeff: -0.125D+00-0.232D+00 0.386D+00 0.935D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=1.13D-06 DE=-2.27D-12 OVMax= 3.84D-06 Cycle 16 Pass 1 IDiag 1: E= -250.558876191036 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558876191036 IErMin=11 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 4.16D-14 BMatP= 4.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.255D-02-0.216D-02-0.548D-03 0.649D-02 0.182D-01 Coeff-Com: 0.358D-01-0.512D-01-0.163D+00-0.400D-01 0.120D+01 Coeff: 0.304D-03-0.255D-02-0.216D-02-0.548D-03 0.649D-02 0.182D-01 Coeff: 0.358D-01-0.512D-01-0.163D+00-0.400D-01 0.120D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=4.12D-07 DE=-1.48D-12 OVMax= 1.37D-06 Cycle 17 Pass 1 IDiag 1: E= -250.558876191038 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.558876191038 IErMin=12 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 4.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.314D-03-0.274D-03-0.142D-02-0.167D-02 0.696D-02 Coeff-Com: 0.336D-01 0.177D-01-0.144D+00-0.173D+00 0.501D+00 0.762D+00 Coeff: 0.902D-04-0.314D-03-0.274D-03-0.142D-02-0.167D-02 0.696D-02 Coeff: 0.336D-01 0.177D-01-0.144D+00-0.173D+00 0.501D+00 0.762D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=1.72D-07 DE=-1.82D-12 OVMax= 4.97D-07 SCF Done: E(UB+HF-LYP) = -250.558876191 A.U. after 17 cycles Convg = 0.9566D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489672227323D+02 PE=-1.041863653818D+03 EE= 3.165137877475D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:51:32 2008, MaxMem= 62914560 cpu: 53.5 (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= 1171 LenP2D= 5986. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:51:33 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 20:51:35 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 20:51:41 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14996844D+00-4.94558657D-03 5.38542159D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846633 -0.000071759 0.000554879 2 6 -0.000535912 0.000021192 -0.000905024 3 6 -0.000237803 0.000001149 0.001091126 4 6 0.000861408 -0.000015724 -0.000606539 5 6 -0.000991323 0.000083645 0.000164509 6 7 -0.000010813 -0.000014480 -0.000017628 7 1 -0.000022274 0.000001338 0.000093199 8 1 0.000293269 0.000028782 -0.000333798 9 1 -0.000042601 0.000002899 0.000122894 10 1 -0.000014267 -0.000000955 0.000130316 11 1 -0.000137098 -0.000036193 -0.000445020 12 1 -0.001324121 0.000020604 0.000310891 13 1 0.000658260 0.000019234 -0.000372416 14 1 0.001107144 -0.000021072 0.000775364 15 1 -0.000450502 -0.000018660 -0.000562754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324121 RMS 0.000488560 Leave Link 716 at Sun Jun 1 20:51:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000721283 RMS 0.000263664 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 6 7 8 Trust test= 1.26D+00 RLast= 1.21D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00230 0.00230 0.00239 0.01281 0.01339 Eigenvalues --- 0.01563 0.01671 0.01688 0.01772 0.01831 Eigenvalues --- 0.01964 0.01983 0.03882 0.04826 0.05088 Eigenvalues --- 0.06318 0.11934 0.15643 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16104 0.21449 0.21684 Eigenvalues --- 0.23237 0.35146 0.35175 0.35251 0.35265 Eigenvalues --- 0.35490 0.37806 0.38413 0.38706 0.40310 Eigenvalues --- 0.44309 0.45383 0.50077 0.504741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.78630006D-05. Quartic linear search produced a step of 0.45709. Iteration 1 RMS(Cart)= 0.00528163 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62814 -0.00003 0.00050 -0.00017 0.00033 2.62847 R2 2.66184 -0.00047 -0.00418 -0.00045 -0.00463 2.65721 R3 2.06488 0.00002 -0.00012 0.00013 0.00000 2.06489 R4 5.38022 -0.00025 -0.03092 0.01194 -0.01898 5.36124 R5 2.73000 0.00072 0.00163 0.00123 0.00286 2.73286 R6 2.06569 0.00007 -0.00005 0.00012 0.00007 2.06576 R7 2.72996 0.00072 0.00163 0.00124 0.00287 2.73283 R8 2.05591 0.00010 0.00065 0.00000 0.00065 2.05655 R9 2.62819 -0.00003 0.00050 -0.00017 0.00033 2.62851 R10 2.06567 0.00007 -0.00005 0.00012 0.00007 2.06574 R11 2.66188 -0.00047 -0.00419 -0.00047 -0.00466 2.65722 R12 2.06492 0.00002 -0.00012 0.00013 0.00001 2.06493 R13 5.39020 -0.00027 -0.03074 0.01186 -0.01888 5.37132 R14 4.47478 0.00036 -0.02148 0.01875 -0.00273 4.47205 R15 4.46792 0.00040 -0.02074 0.01939 -0.00135 4.46657 R16 1.42493 -0.00006 0.00083 -0.00054 0.00029 1.42522 R17 1.42532 -0.00007 0.00082 -0.00059 0.00023 1.42555 A1 2.18190 0.00042 -0.00096 0.00089 -0.00007 2.18183 A2 2.09451 -0.00005 0.00014 0.00042 0.00055 2.09507 A3 2.00677 -0.00038 0.00082 -0.00131 -0.00049 2.00628 A4 1.02930 -0.00058 -0.00109 -0.00444 -0.00553 1.02377 A5 2.10489 -0.00007 -0.00118 0.00004 -0.00115 2.10374 A6 2.07501 0.00015 0.00116 0.00044 0.00160 2.07661 A7 2.10329 -0.00008 0.00002 -0.00048 -0.00046 2.10283 A8 2.01226 -0.00047 0.00050 -0.00104 -0.00055 2.01171 A9 2.13556 0.00024 -0.00025 0.00052 0.00027 2.13583 A10 2.13537 0.00024 -0.00025 0.00052 0.00028 2.13565 A11 2.10484 -0.00007 -0.00118 0.00003 -0.00115 2.10369 A12 2.10334 -0.00007 0.00003 -0.00048 -0.00045 2.10289 A13 2.07501 0.00015 0.00115 0.00044 0.00160 2.07661 A14 2.18194 0.00043 -0.00096 0.00090 -0.00006 2.18187 A15 2.09437 -0.00004 0.00012 0.00042 0.00054 2.09491 A16 2.00688 -0.00039 0.00084 -0.00132 -0.00048 2.00640 A17 1.03540 -0.00061 -0.00129 -0.00472 -0.00601 1.02939 A18 1.98055 -0.00023 0.00378 -0.00082 0.00297 1.98352 A19 2.64654 0.00039 0.00088 0.00297 0.00385 2.65039 A20 2.65403 0.00036 0.00067 0.00267 0.00334 2.65737 A21 1.00065 0.00053 0.00541 0.00487 0.01029 1.01094 A22 2.32865 0.00057 0.00501 0.00244 0.00744 2.33608 A23 2.84449 0.00050 0.00755 0.00116 0.00872 2.85321 A24 2.33748 0.00054 0.00487 0.00229 0.00716 2.34464 A25 2.85195 0.00048 0.00741 0.00105 0.00847 2.86041 A26 3.11815 -0.00002 -0.00058 -0.00043 -0.00100 3.11714 A27 3.11329 -0.00002 -0.00046 -0.00041 -0.00088 3.11242 D1 0.00058 -0.00002 -0.00014 -0.00010 -0.00024 0.00034 D2 -3.14134 -0.00001 -0.00004 -0.00006 -0.00010 -3.14144 D3 -3.14140 -0.00001 -0.00017 0.00009 -0.00007 -3.14147 D4 -0.00014 0.00000 -0.00007 0.00014 0.00007 -0.00007 D5 -3.11590 0.00000 0.00062 0.00003 0.00065 -3.11525 D6 0.00992 0.00000 0.00039 -0.00019 0.00020 0.01012 D7 -0.00030 0.00001 0.00007 0.00004 0.00011 -0.00019 D8 3.07885 -0.00003 -0.00075 -0.00075 -0.00151 3.07734 D9 -3.14152 0.00000 0.00009 -0.00014 -0.00005 -3.14157 D10 -0.06238 -0.00004 -0.00073 -0.00094 -0.00167 -0.06405 D11 0.02316 0.00001 0.00071 -0.00006 0.00065 0.02381 D12 -0.00026 0.00001 0.00006 0.00004 0.00010 -0.00016 D13 3.14147 0.00001 0.00008 0.00006 0.00014 -3.14157 D14 -3.14151 0.00000 -0.00005 0.00000 -0.00005 -3.14156 D15 0.00022 0.00000 -0.00002 0.00001 -0.00001 0.00021 D16 -0.00029 0.00001 0.00008 0.00006 0.00015 -0.00014 D17 -3.14148 0.00000 -0.00002 0.00002 0.00000 -3.14149 D18 3.14116 0.00001 0.00006 0.00005 0.00011 3.14127 D19 -0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00008 D20 0.00060 -0.00002 -0.00016 -0.00013 -0.00029 0.00031 D21 -3.14149 -0.00001 -0.00011 0.00014 0.00002 -3.14147 D22 -3.14138 -0.00001 -0.00006 -0.00008 -0.00014 -3.14153 D23 -0.00029 0.00000 -0.00001 0.00018 0.00017 -0.00012 D24 -3.11073 -0.00001 0.00052 -0.00011 0.00042 -3.11031 D25 0.01177 0.00000 0.00037 -0.00031 0.00006 0.01183 D26 -0.00030 0.00001 0.00008 0.00007 0.00016 -0.00014 D27 3.08909 -0.00003 -0.00102 -0.00080 -0.00182 3.08727 D28 -3.14142 0.00000 0.00004 -0.00018 -0.00014 -3.14156 D29 -0.05203 -0.00004 -0.00107 -0.00105 -0.00212 -0.05415 D30 0.02768 0.00000 0.00056 -0.00022 0.00034 0.02802 D31 -3.10065 0.00001 0.00102 0.00008 0.00109 -3.09957 D32 3.08548 -0.00001 -0.00040 -0.00092 -0.00130 3.08417 D33 -3.09386 0.00001 0.00084 -0.00018 0.00066 -3.09320 D34 3.08628 -0.00001 -0.00039 -0.00115 -0.00153 3.08475 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.021202 0.001800 NO RMS Displacement 0.005279 0.001200 NO Predicted change in Energy=-2.492864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:51:43 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 0.509280 -0.021376 -0.497163 2 6 0 0.175264 -0.023641 0.853061 3 6 0 1.207694 0.001516 1.865410 4 6 0 2.563694 0.027933 1.363499 5 6 0 2.810644 0.027957 -0.005354 6 7 0 1.820751 0.003910 -1.003735 7 1 0 0.980374 0.000465 2.929684 8 1 0 -0.277409 -0.040383 -1.255274 9 1 0 -0.879999 -0.044553 1.137599 10 1 0 3.410521 0.047965 2.054468 11 1 0 3.838531 0.047903 -0.375589 12 1 0 1.126009 0.041096 -3.265660 13 1 0 0.708738 0.047174 -3.893877 14 1 0 3.365398 -0.041988 -2.792195 15 1 0 3.997465 -0.050597 -3.203886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390926 0.000000 3 C 2.463749 1.446166 0.000000 4 C 2.772203 2.442909 1.446150 0.000000 5 C 2.353846 2.772141 2.463718 1.390949 0.000000 6 N 1.406133 2.481143 2.933911 2.481196 1.406141 7 H 3.459145 2.227363 1.088280 2.227239 3.459059 8 H 1.092690 2.156448 3.456292 3.864518 3.332123 9 H 2.145479 1.093152 2.211401 3.451855 3.864252 10 H 3.864302 3.451868 2.211413 1.093140 2.145488 11 H 3.332191 3.864482 3.456231 2.156394 1.092714 12 H 2.837046 4.227524 5.131873 4.847290 3.669845 13 H 3.403255 4.777345 5.781040 5.575054 4.420293 14 H 3.664015 4.844087 5.133309 4.232896 2.842381 15 H 4.415274 5.573936 5.786476 4.787784 3.412525 6 7 8 9 10 6 N 0.000000 7 H 4.022192 0.000000 8 H 2.113648 4.370075 0.000000 9 H 3.446985 2.583521 2.467584 0.000000 10 H 3.447015 2.583384 4.956109 4.388368 0.000000 11 H 2.113750 4.369913 4.209822 4.956088 2.467462 12 H 2.366507 6.197188 2.453135 4.839431 5.789888 13 H 3.096993 6.829125 2.818223 5.277144 6.533179 14 H 2.363606 6.199196 3.953754 5.785040 4.847707 15 H 3.095436 6.835651 4.698058 6.529792 5.291929 11 12 13 14 15 11 H 0.000000 12 H 3.963626 0.000000 13 H 4.708922 0.754194 0.000000 14 H 2.464126 2.290401 2.877411 0.000000 15 H 2.834471 2.873584 3.361751 0.754369 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2630633 3.4294299 2.0767847 Leave Link 202 at Sun Jun 1 20:51:45 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.8807912563 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 20:51:47 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= 1171 LenP2D= 5984. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:51:48 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:51:49 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. of initial guess= 0.7612 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= -250.811184744937 Leave Link 401 at Sun Jun 1 20:51:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558888271390 DIIS: error= 2.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558888271390 IErMin= 1 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.27D-03 OVMax= 1.42D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558896797344 Delta-E= -0.000008525954 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558896797344 IErMin= 1 ErrMin= 2.15D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.365D+00 0.635D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.363D+00 0.637D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.32D-03 DE=-8.53D-06 OVMax= 2.21D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558895977759 Delta-E= 0.000000819586 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558896797344 IErMin= 1 ErrMin= 2.15D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.03D-05 IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 Coeff-Com: -0.209D-01 0.536D+00 0.485D+00 Coeff-En: 0.000D+00 0.546D+00 0.454D+00 Coeff: -0.700D-02 0.543D+00 0.464D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=5.60D-04 DE= 8.20D-07 OVMax= 1.05D-03 Cycle 4 Pass 0 IDiag 1: E= -250.558899763048 Delta-E= -0.000003785289 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558899763048 IErMin= 4 ErrMin= 3.00D-05 ErrMax= 3.00D-05 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.959D-01 0.973D-01 0.821D+00 Coeff: -0.145D-01 0.959D-01 0.973D-01 0.821D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.43D-04 DE=-3.79D-06 OVMax= 2.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.558910619683 Delta-E= -0.000010856635 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558910619683 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 7.34D-08 BMatP= 7.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.43D-04 DE=-1.09D-05 OVMax= 1.95D-04 Cycle 6 Pass 1 IDiag 1: E= -250.558910669846 Delta-E= -0.000000050164 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558910669846 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 7.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D+00 0.653D+00 Coeff: 0.347D+00 0.653D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=6.89D-05 DE=-5.02D-08 OVMax= 8.48D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558910675565 Delta-E= -0.000000005719 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558910675565 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.441D+00 0.586D+00 Coeff: -0.277D-01 0.441D+00 0.586D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.15D-05 DE=-5.72D-09 OVMax= 5.66D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558910681206 Delta-E= -0.000000005641 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558910681206 IErMin= 4 ErrMin= 8.82D-06 ErrMax= 8.82D-06 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.240D+00 0.395D+00 0.416D+00 Coeff: -0.514D-01 0.240D+00 0.395D+00 0.416D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=1.92D-05 DE=-5.64D-09 OVMax= 3.70D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558910682685 Delta-E= -0.000000001479 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558910682685 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 4.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.135D+00-0.195D+00 0.695D-01 0.125D+01 Coeff: 0.101D-01-0.135D+00-0.195D+00 0.695D-01 0.125D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=1.51D-05 DE=-1.48D-09 OVMax= 3.19D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558910683086 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 7.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558910683086 IErMin= 6 ErrMin= 7.40D-07 ErrMax= 7.40D-07 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.115D+00-0.173D+00-0.194D-01 0.710D+00 0.583D+00 Coeff: 0.138D-01-0.115D+00-0.173D+00-0.194D-01 0.710D+00 0.583D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=7.12D-06 DE=-4.01D-10 OVMax= 1.50D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558910683154 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558910683154 IErMin= 7 ErrMin= 4.65D-07 ErrMax= 4.65D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 9.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.463D-02-0.358D-02-0.184D-01-0.932D-01 0.258D+00 Coeff-Com: 0.860D+00 Coeff: 0.172D-02-0.463D-02-0.358D-02-0.184D-01-0.932D-01 0.258D+00 Coeff: 0.860D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.09D-06 DE=-6.84D-11 OVMax= 8.72D-06 Cycle 12 Pass 1 IDiag 1: E= -250.558910683176 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558910683176 IErMin= 8 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.278D-01 0.472D-01 0.872D-02-0.222D+00 0.590D-03 Coeff-Com: 0.831D-01 0.106D+01 Coeff: -0.311D-02 0.278D-01 0.472D-01 0.872D-02-0.222D+00 0.590D-03 Coeff: 0.831D-01 0.106D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.56D-06 DE=-2.14D-11 OVMax= 7.34D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558910683188 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558910683188 IErMin= 9 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.125D-01 0.233D-01 0.151D-01-0.616D-01-0.579D-01 Coeff-Com: -0.459D+00 0.490D+00 0.104D+01 Coeff: -0.209D-02 0.125D-01 0.233D-01 0.151D-01-0.616D-01-0.579D-01 Coeff: -0.459D+00 0.490D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.94D-06 DE=-1.28D-11 OVMax= 6.75D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558910683193 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558910683193 IErMin=10 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.356D-02-0.368D-02 0.877D-03 0.307D-01 0.105D-01 Coeff-Com: -0.177D+00-0.796D-01 0.194D+00 0.103D+01 Coeff: 0.251D-03-0.356D-02-0.368D-02 0.877D-03 0.307D-01 0.105D-01 Coeff: -0.177D+00-0.796D-01 0.194D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=9.38D-07 DE=-4.26D-12 OVMax= 3.25D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558910683194 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558910683194 IErMin=11 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 9.76D-14 BMatP= 4.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.317D-02-0.439D-02-0.178D-02 0.200D-01 0.204D-01 Coeff-Com: -0.239D-01-0.869D-01-0.826D-01 0.434D+00 0.728D+00 Coeff: 0.368D-03-0.317D-02-0.439D-02-0.178D-02 0.200D-01 0.204D-01 Coeff: -0.239D-01-0.869D-01-0.826D-01 0.434D+00 0.728D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.78D-07 DE=-9.66D-13 OVMax= 9.80D-07 Cycle 16 Pass 1 IDiag 1: E= -250.558910683193 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.558910683194 IErMin=12 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 9.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04-0.211D-03-0.732D-03-0.140D-02-0.270D-02 0.959D-02 Coeff-Com: 0.464D-01-0.857D-03-0.127D+00-0.250D+00 0.420D+00 0.908D+00 Coeff: 0.926D-04-0.211D-03-0.732D-03-0.140D-02-0.270D-02 0.959D-02 Coeff: 0.464D-01-0.857D-03-0.127D+00-0.250D+00 0.420D+00 0.908D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.87D-07 DE= 2.84D-13 OVMax= 9.51D-07 Cycle 17 Pass 1 IDiag 1: E= -250.558910683194 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.26D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.558910683194 IErMin=13 ErrMin= 8.26D-09 ErrMax= 8.26D-09 EMaxC= 1.00D-01 BMatC= 4.43D-15 BMatP= 4.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.121D-02 0.183D-02 0.378D-03-0.701D-02-0.548D-02 Coeff-Com: -0.218D-02 0.370D-01 0.413D-01-0.143D+00-0.225D+00-0.900D-01 Coeff-Com: 0.139D+01 Coeff: -0.144D-03 0.121D-02 0.183D-02 0.378D-03-0.701D-02-0.548D-02 Coeff: -0.218D-02 0.370D-01 0.413D-01-0.143D+00-0.225D+00-0.900D-01 Coeff: 0.139D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=1.49D-07 DE=-1.19D-12 OVMax= 4.19D-07 SCF Done: E(UB+HF-LYP) = -250.558910683 A.U. after 17 cycles Convg = 0.8157D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489689839194D+02 PE=-1.041976262264D+03 EE= 3.165675764052D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 20:52:20 2008, MaxMem= 62914560 cpu: 55.7 (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= 1171 LenP2D= 5984. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:52:21 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 20:52:23 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 20:52:29 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14867501D+00-4.94757895D-03 5.34484832D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463297 -0.000082686 0.001207533 2 6 0.000151411 0.000022905 -0.000359836 3 6 -0.000096420 0.000001466 0.000436108 4 6 0.000011386 -0.000015621 -0.000391732 5 6 -0.000059547 0.000084785 0.001298599 6 7 0.000333142 -0.000010870 -0.001627005 7 1 0.000029104 0.000001861 -0.000145583 8 1 0.000150784 0.000025225 -0.000221193 9 1 -0.000005038 0.000003697 0.000023094 10 1 -0.000007701 -0.000001647 0.000025092 11 1 -0.000055254 -0.000028966 -0.000283255 12 1 -0.001164145 0.000021393 0.000159695 13 1 0.000662708 0.000016802 -0.000246912 14 1 0.001012394 -0.000022086 0.000575798 15 1 -0.000499528 -0.000016257 -0.000450403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627005 RMS 0.000483326 Leave Link 716 at Sun Jun 1 20:52:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000682751 RMS 0.000206813 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 6 7 8 9 Trust test= 1.38D+00 RLast= 3.58D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00230 0.00230 0.00232 0.01281 0.01339 Eigenvalues --- 0.01563 0.01671 0.01688 0.01771 0.01820 Eigenvalues --- 0.01963 0.01983 0.03036 0.03942 0.05090 Eigenvalues --- 0.06311 0.10932 0.15266 0.15993 0.15996 Eigenvalues --- 0.15999 0.16000 0.16166 0.20349 0.21684 Eigenvalues --- 0.22194 0.35146 0.35211 0.35251 0.35267 Eigenvalues --- 0.35494 0.38211 0.38413 0.40311 0.43584 Eigenvalues --- 0.44309 0.49134 0.50103 0.557671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.86526251D-05. Quartic linear search produced a step of 0.65362. Iteration 1 RMS(Cart)= 0.00514563 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 -0.00021 0.00021 -0.00035 -0.00014 2.62833 R2 2.65721 0.00054 -0.00303 0.00111 -0.00191 2.65529 R3 2.06489 0.00004 0.00000 0.00009 0.00009 2.06498 R4 5.36124 0.00010 -0.01240 0.00184 -0.01057 5.35067 R5 2.73286 0.00006 0.00187 0.00002 0.00189 2.73475 R6 2.06576 0.00001 0.00005 0.00003 0.00007 2.06583 R7 2.73283 0.00006 0.00188 0.00003 0.00190 2.73473 R8 2.05655 -0.00015 0.00042 -0.00024 0.00018 2.05673 R9 2.62851 -0.00021 0.00021 -0.00035 -0.00014 2.62837 R10 2.06574 0.00001 0.00004 0.00003 0.00007 2.06581 R11 2.65722 0.00054 -0.00304 0.00110 -0.00194 2.65528 R12 2.06493 0.00004 0.00001 0.00009 0.00010 2.06503 R13 5.37132 0.00008 -0.01234 0.00169 -0.01065 5.36067 R14 4.47205 0.00008 -0.00179 0.00454 0.00276 4.47481 R15 4.46657 0.00011 -0.00089 0.00523 0.00435 4.47092 R16 1.42522 -0.00016 0.00019 -0.00036 -0.00017 1.42505 R17 1.42555 -0.00017 0.00015 -0.00040 -0.00024 1.42531 A1 2.18183 0.00014 -0.00004 0.00056 0.00052 2.18235 A2 2.09507 0.00008 0.00036 0.00028 0.00064 2.09570 A3 2.00628 -0.00022 -0.00032 -0.00084 -0.00115 2.00513 A4 1.02377 -0.00024 -0.00362 -0.00197 -0.00559 1.01818 A5 2.10374 0.00013 -0.00075 0.00033 -0.00042 2.10332 A6 2.07661 -0.00004 0.00105 -0.00015 0.00090 2.07751 A7 2.10283 -0.00009 -0.00030 -0.00018 -0.00048 2.10235 A8 2.01171 -0.00011 -0.00036 -0.00046 -0.00081 2.01090 A9 2.13583 0.00006 0.00018 0.00023 0.00040 2.13623 A10 2.13565 0.00006 0.00018 0.00023 0.00041 2.13606 A11 2.10369 0.00012 -0.00075 0.00032 -0.00043 2.10326 A12 2.10289 -0.00008 -0.00029 -0.00018 -0.00047 2.10242 A13 2.07661 -0.00004 0.00104 -0.00015 0.00090 2.07750 A14 2.18187 0.00014 -0.00004 0.00057 0.00053 2.18240 A15 2.09491 0.00009 0.00036 0.00028 0.00063 2.09555 A16 2.00640 -0.00024 -0.00031 -0.00085 -0.00116 2.00524 A17 1.02939 -0.00027 -0.00393 -0.00229 -0.00623 1.02315 A18 1.98352 -0.00042 0.00194 -0.00133 0.00061 1.98413 A19 2.65039 0.00056 0.00252 0.00288 0.00539 2.65577 A20 2.65737 0.00054 0.00218 0.00253 0.00471 2.66208 A21 1.01094 0.00068 0.00672 0.00417 0.01089 1.02182 A22 2.33608 0.00043 0.00486 0.00391 0.00878 2.34486 A23 2.85321 0.00054 0.00570 0.00400 0.00970 2.86291 A24 2.34464 0.00041 0.00468 0.00371 0.00839 2.35304 A25 2.86041 0.00052 0.00553 0.00383 0.00936 2.86977 A26 3.11714 -0.00001 -0.00066 -0.00051 -0.00117 3.11597 A27 3.11242 0.00000 -0.00057 -0.00043 -0.00100 3.11142 D1 0.00034 -0.00001 -0.00016 0.00001 -0.00015 0.00019 D2 -3.14144 0.00000 -0.00006 -0.00001 -0.00008 -3.14152 D3 -3.14147 -0.00001 -0.00005 0.00011 0.00006 -3.14141 D4 -0.00007 0.00000 0.00005 0.00009 0.00014 0.00007 D5 -3.11525 -0.00001 0.00043 0.00027 0.00070 -3.11454 D6 0.01012 -0.00001 0.00013 -0.00007 0.00006 0.01018 D7 -0.00019 0.00001 0.00007 -0.00001 0.00006 -0.00012 D8 3.07734 -0.00004 -0.00099 -0.00113 -0.00213 3.07521 D9 -3.14157 0.00000 -0.00003 -0.00011 -0.00014 3.14147 D10 -0.06405 -0.00004 -0.00109 -0.00123 -0.00233 -0.06638 D11 0.02381 -0.00001 0.00043 0.00009 0.00052 0.02433 D12 -0.00016 0.00001 0.00007 0.00000 0.00007 -0.00010 D13 -3.14157 0.00001 0.00009 0.00000 0.00009 -3.14148 D14 -3.14156 0.00000 -0.00003 0.00002 -0.00001 -3.14157 D15 0.00021 0.00000 -0.00001 0.00002 0.00002 0.00023 D16 -0.00014 0.00001 0.00010 0.00000 0.00010 -0.00004 D17 -3.14149 -0.00001 0.00000 0.00001 0.00001 -3.14148 D18 3.14127 0.00001 0.00007 0.00000 0.00007 3.14134 D19 -0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00009 D20 0.00031 -0.00001 -0.00019 -0.00001 -0.00020 0.00011 D21 -3.14147 -0.00001 0.00001 0.00011 0.00012 -3.14135 D22 -3.14153 0.00000 -0.00009 -0.00002 -0.00011 3.14154 D23 -0.00012 0.00000 0.00011 0.00009 0.00020 0.00009 D24 -3.11031 -0.00002 0.00027 0.00009 0.00037 -3.10994 D25 0.01183 -0.00001 0.00004 -0.00018 -0.00013 0.01170 D26 -0.00014 0.00001 0.00010 0.00001 0.00011 -0.00003 D27 3.08727 -0.00004 -0.00119 -0.00131 -0.00251 3.08476 D28 -3.14156 0.00000 -0.00009 -0.00010 -0.00019 3.14144 D29 -0.05415 -0.00005 -0.00139 -0.00142 -0.00281 -0.05696 D30 0.02802 -0.00001 0.00022 -0.00007 0.00016 0.02818 D31 -3.09957 0.00001 0.00071 0.00026 0.00095 -3.09862 D32 3.08417 0.00000 -0.00085 -0.00148 -0.00232 3.08185 D33 -3.09320 0.00001 0.00043 -0.00011 0.00031 -3.09289 D34 3.08475 0.00000 -0.00100 -0.00174 -0.00273 3.08202 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.023675 0.001800 NO RMS Displacement 0.005143 0.001200 NO Predicted change in Energy=-1.570632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:52:31 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 0.509853 -0.021845 -0.498085 2 6 0 0.174921 -0.023973 0.851836 3 6 0 1.207781 0.001573 1.865165 4 6 0 2.564448 0.028277 1.362166 5 6 0 2.810059 0.028289 -0.006852 6 7 0 1.820460 0.003784 -1.004068 7 1 0 0.980581 0.000570 2.929562 8 1 0 -0.275859 -0.041061 -1.257273 9 1 0 -0.880317 -0.045123 1.136602 10 1 0 3.411348 0.048592 2.053098 11 1 0 3.837396 0.048315 -0.378753 12 1 0 1.113480 0.042536 -3.263700 13 1 0 0.699080 0.048934 -3.893702 14 1 0 3.376655 -0.043357 -2.785514 15 1 0 4.007069 -0.052127 -3.199495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390853 0.000000 3 C 2.464265 1.447166 0.000000 4 C 2.772076 2.443973 1.447158 0.000000 5 C 2.352609 2.772008 2.464235 1.390876 0.000000 6 N 1.405121 2.480514 2.933918 2.480561 1.405114 7 H 3.459892 2.228595 1.088376 2.228482 3.459810 8 H 1.092739 2.156811 3.457257 3.864403 3.330353 9 H 2.146001 1.093191 2.212044 3.452922 3.864162 10 H 3.864216 3.452934 2.212066 1.093178 2.146008 11 H 3.330421 3.864363 3.457200 2.156757 1.092765 12 H 2.831455 4.221725 5.129896 4.848108 3.672281 13 H 3.401621 4.774955 5.781485 5.577111 4.423150 14 H 3.667607 4.845802 5.131749 4.227063 2.836746 15 H 4.419168 5.576687 5.787026 4.785015 3.410611 6 7 8 9 10 6 N 0.000000 7 H 4.022294 0.000000 8 H 2.112032 4.371494 0.000000 9 H 3.446601 2.584518 2.469013 0.000000 10 H 3.446620 2.584400 4.956015 4.389435 0.000000 11 H 2.112116 4.371341 4.206977 4.955992 2.468889 12 H 2.367966 6.194830 2.441927 4.831726 5.792113 13 H 3.099922 6.829239 2.812359 5.273263 6.536116 14 H 2.365907 6.197192 3.959342 5.788334 4.839609 15 H 3.099078 6.835769 4.702746 6.533630 5.287225 11 12 13 14 15 11 H 0.000000 12 H 3.967704 0.000000 13 H 4.712101 0.754102 0.000000 14 H 2.452180 2.314735 2.899310 0.000000 15 H 2.827625 2.895848 3.381556 0.754241 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2568929 3.4321306 2.0768328 Leave Link 202 at Sun Jun 1 20:52:33 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.8843975595 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 20:52:36 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= 1171 LenP2D= 5982. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:52:37 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:52:38 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. of initial guess= 0.7611 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= -250.811092922721 Leave Link 401 at Sun Jun 1 20:52:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558921002850 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558921002850 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 6.13D-06 BMatP= 6.13D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=4.61D-04 OVMax= 7.00D-04 Cycle 2 Pass 0 IDiag 1: E= -250.558923762203 Delta-E= -0.000002759354 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558923762203 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.13D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.293D+00 0.707D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.292D+00 0.708D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=6.24D-04 DE=-2.76D-06 OVMax= 1.17D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558923301376 Delta-E= 0.000000460827 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558923762203 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 1.98D-06 IDIUse=3 WtCom= 4.13D-01 WtEn= 5.87D-01 Coeff-Com: -0.267D-01 0.587D+00 0.440D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: -0.110D-01 0.598D+00 0.413D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.65D-04 DE= 4.61D-07 OVMax= 5.22D-04 Cycle 4 Pass 0 IDiag 1: E= -250.558924380529 Delta-E= -0.000001079153 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558924380529 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.227D+00 0.155D+00 0.636D+00 Coeff: -0.176D-01 0.227D+00 0.155D+00 0.636D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=5.79D-05 DE=-1.08D-06 OVMax= 7.67D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.558934222676 Delta-E= -0.000009842146 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558934222676 IErMin= 1 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=5.79D-05 DE=-9.84D-06 OVMax= 1.94D-04 Cycle 6 Pass 1 IDiag 1: E= -250.558934266831 Delta-E= -0.000000044155 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558934266831 IErMin= 2 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D+00 0.657D+00 Coeff: 0.343D+00 0.657D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.56D-05 DE=-4.42D-08 OVMax= 5.14D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558934271680 Delta-E= -0.000000004849 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558934271680 IErMin= 3 ErrMin= 7.71D-06 ErrMax= 7.71D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.407D+00 0.646D+00 Coeff: -0.529D-01 0.407D+00 0.646D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.93D-05 DE=-4.85D-09 OVMax= 5.50D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558934275867 Delta-E= -0.000000004187 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558934275867 IErMin= 4 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.129D+00 0.250D+00 0.646D+00 Coeff: -0.254D-01 0.129D+00 0.250D+00 0.646D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=6.64D-06 DE=-4.19D-09 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558934276076 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558934276076 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.118D+00-0.135D+00 0.363D+00 0.881D+00 Coeff: 0.102D-01-0.118D+00-0.135D+00 0.363D+00 0.881D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.23D-05 DE=-2.09D-10 OVMax= 2.64D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558934276226 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558934276226 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 9.36D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.111D+00-0.145D+00 0.112D+00 0.669D+00 0.463D+00 Coeff: 0.122D-01-0.111D+00-0.145D+00 0.112D+00 0.669D+00 0.463D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=2.78D-06 DE=-1.50D-10 OVMax= 9.02D-06 Cycle 11 Pass 1 IDiag 1: E= -250.558934276278 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558934276278 IErMin= 7 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 9.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.610D-02-0.999D-02-0.112D+00-0.547D-02 0.203D+00 Coeff-Com: 0.929D+00 Coeff: 0.177D-02-0.610D-02-0.999D-02-0.112D+00-0.547D-02 0.203D+00 Coeff: 0.929D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.83D-06 DE=-5.21D-11 OVMax= 1.08D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558934276299 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558934276299 IErMin= 8 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.272D-01 0.386D-01-0.475D-01-0.172D+00-0.627D-01 Coeff-Com: 0.182D+00 0.104D+01 Coeff: -0.262D-02 0.272D-01 0.386D-01-0.475D-01-0.172D+00-0.627D-01 Coeff: 0.182D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.40D-06 DE=-2.07D-11 OVMax= 7.20D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558934276309 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558934276309 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.145D-01 0.235D-01 0.311D-01-0.744D-01-0.117D+00 Coeff-Com: -0.330D+00 0.422D+00 0.103D+01 Coeff: -0.201D-02 0.145D-01 0.235D-01 0.311D-01-0.744D-01-0.117D+00 Coeff: -0.330D+00 0.422D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.71D-06 DE=-9.78D-12 OVMax= 6.16D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558934276312 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558934276312 IErMin=10 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03-0.425D-02-0.438D-02 0.200D-01 0.315D-01-0.159D-01 Coeff-Com: -0.129D+00-0.199D+00 0.235D+00 0.107D+01 Coeff: 0.284D-03-0.425D-02-0.438D-02 0.200D-01 0.315D-01-0.159D-01 Coeff: -0.129D+00-0.199D+00 0.235D+00 0.107D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=9.08D-07 DE=-3.69D-12 OVMax= 3.30D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558934276312 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.558934276312 IErMin=11 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 2.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.310D-02-0.378D-02 0.311D-02 0.203D-01 0.112D-01 Coeff-Com: -0.132D-01-0.116D+00-0.374D-01 0.392D+00 0.747D+00 Coeff: 0.306D-03-0.310D-02-0.378D-02 0.311D-02 0.203D-01 0.112D-01 Coeff: -0.132D-01-0.116D+00-0.374D-01 0.392D+00 0.747D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.21D-07 DE= 8.53D-13 OVMax= 6.99D-07 Cycle 16 Pass 1 IDiag 1: E= -250.558934276314 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.558934276314 IErMin=12 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.696D-03-0.105D-02-0.530D-02 0.248D-02 0.143D-01 Coeff-Com: 0.279D-01-0.649D-02-0.108D+00-0.137D+00 0.475D+00 0.738D+00 Coeff: 0.125D-03-0.696D-03-0.105D-02-0.530D-02 0.248D-02 0.143D-01 Coeff: 0.279D-01-0.649D-02-0.108D+00-0.137D+00 0.475D+00 0.738D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.90D-07 DE=-2.50D-12 OVMax= 6.34D-07 Cycle 17 Pass 1 IDiag 1: E= -250.558934276313 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.19D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.558934276314 IErMin=13 ErrMin= 5.19D-09 ErrMax= 5.19D-09 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 2.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.106D-02 0.147D-02-0.842D-03-0.578D-02-0.379D-02 Coeff-Com: -0.382D-02 0.403D-01 0.246D-01-0.111D+00-0.234D+00-0.147D+00 Coeff-Com: 0.144D+01 Coeff: -0.115D-03 0.106D-02 0.147D-02-0.842D-03-0.578D-02-0.379D-02 Coeff: -0.382D-02 0.403D-01 0.246D-01-0.111D+00-0.234D+00-0.147D+00 Coeff: 0.144D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.12D-07 DE= 6.82D-13 OVMax= 3.03D-07 SCF Done: E(UB+HF-LYP) = -250.558934276 A.U. after 17 cycles Convg = 0.5884D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489690800673D+02 PE=-1.041982170820D+03 EE= 3.165697589173D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 20:53:09 2008, MaxMem= 62914560 cpu: 55.7 (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= 1171 LenP2D= 5982. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:53:10 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 20:53:12 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 20:53:18 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14746277D+00-4.91648224D-03 5.31266911D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086500 -0.000081867 0.001200854 2 6 0.000548698 0.000024396 0.000180385 3 6 0.000040944 0.000001473 -0.000204209 4 6 -0.000572566 -0.000015400 -0.000061218 5 6 0.000514904 0.000077223 0.001548680 6 7 0.000435827 -0.000008260 -0.002104926 7 1 0.000047164 0.000002100 -0.000228644 8 1 0.000030912 0.000018316 -0.000081816 9 1 0.000018539 0.000004242 -0.000048269 10 1 0.000000078 -0.000002110 -0.000049209 11 1 -0.000003277 -0.000019707 -0.000104653 12 1 -0.000928522 0.000019576 0.000119555 13 1 0.000598404 0.000016543 -0.000216535 14 1 0.000802665 -0.000019772 0.000449729 15 1 -0.000447268 -0.000016752 -0.000399723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104926 RMS 0.000541539 Leave Link 716 at Sun Jun 1 20:53:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000989808 RMS 0.000247196 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 6 7 8 9 10 Trust test= 1.50D+00 RLast= 2.97D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00213 0.00230 0.00230 0.01238 0.01339 Eigenvalues --- 0.01562 0.01623 0.01687 0.01694 0.01769 Eigenvalues --- 0.01959 0.01983 0.02026 0.03946 0.05089 Eigenvalues --- 0.06301 0.09871 0.15260 0.15992 0.15996 Eigenvalues --- 0.15999 0.16000 0.16283 0.18635 0.21684 Eigenvalues --- 0.21873 0.35146 0.35196 0.35251 0.35271 Eigenvalues --- 0.35525 0.38256 0.38413 0.40310 0.44309 Eigenvalues --- 0.44470 0.49888 0.50127 0.643391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.93583074D-05. Quartic linear search produced a step of 1.04499. Iteration 1 RMS(Cart)= 0.00695356 RMS(Int)= 0.00004408 Iteration 2 RMS(Cart)= 0.00003262 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00021 -0.00014 -0.00025 -0.00039 2.62794 R2 2.65529 0.00099 -0.00200 0.00192 -0.00007 2.65522 R3 2.06498 0.00003 0.00010 0.00003 0.00013 2.06510 R4 5.35067 0.00027 -0.01104 0.00453 -0.00652 5.34416 R5 2.73475 -0.00042 0.00197 -0.00080 0.00117 2.73592 R6 2.06583 -0.00003 0.00008 0.00000 0.00008 2.06591 R7 2.73473 -0.00042 0.00199 -0.00079 0.00120 2.73593 R8 2.05673 -0.00023 0.00019 -0.00029 -0.00010 2.05663 R9 2.62837 -0.00022 -0.00015 -0.00026 -0.00040 2.62797 R10 2.06581 -0.00003 0.00007 0.00000 0.00007 2.06588 R11 2.65528 0.00099 -0.00203 0.00192 -0.00010 2.65518 R12 2.06503 0.00003 0.00010 0.00003 0.00013 2.06515 R13 5.36067 0.00026 -0.01113 0.00425 -0.00689 5.35378 R14 4.47481 -0.00007 0.00288 0.00551 0.00839 4.48320 R15 4.47092 -0.00005 0.00454 0.00614 0.01069 4.48161 R16 1.42505 -0.00015 -0.00018 -0.00026 -0.00045 1.42460 R17 1.42531 -0.00015 -0.00025 -0.00029 -0.00055 1.42476 A1 2.18235 -0.00008 0.00054 0.00040 0.00095 2.18330 A2 2.09570 0.00014 0.00067 0.00011 0.00078 2.09648 A3 2.00513 -0.00006 -0.00121 -0.00052 -0.00173 2.00340 A4 1.01818 0.00003 -0.00584 -0.00115 -0.00699 1.01119 A5 2.10332 0.00021 -0.00044 0.00049 0.00005 2.10338 A6 2.07751 -0.00014 0.00094 -0.00048 0.00046 2.07796 A7 2.10235 -0.00006 -0.00050 -0.00001 -0.00051 2.10184 A8 2.01090 0.00016 -0.00085 -0.00011 -0.00096 2.00993 A9 2.13623 -0.00008 0.00042 0.00006 0.00048 2.13671 A10 2.13606 -0.00008 0.00043 0.00005 0.00048 2.13654 A11 2.10326 0.00020 -0.00045 0.00048 0.00004 2.10330 A12 2.10242 -0.00006 -0.00049 -0.00001 -0.00050 2.10192 A13 2.07750 -0.00014 0.00094 -0.00047 0.00046 2.07797 A14 2.18240 -0.00008 0.00055 0.00041 0.00097 2.18337 A15 2.09555 0.00015 0.00066 0.00012 0.00078 2.09633 A16 2.00524 -0.00007 -0.00122 -0.00054 -0.00175 2.00348 A17 1.02315 0.00001 -0.00651 -0.00150 -0.00802 1.01514 A18 1.98413 -0.00042 0.00064 -0.00168 -0.00105 1.98308 A19 2.65577 0.00053 0.00563 0.00262 0.00824 2.66402 A20 2.66208 0.00051 0.00492 0.00223 0.00716 2.66924 A21 1.02182 0.00062 0.01138 0.00330 0.01466 1.03648 A22 2.34486 0.00035 0.00917 0.00432 0.01350 2.35836 A23 2.86291 0.00053 0.01013 0.00427 0.01440 2.87731 A24 2.35304 0.00032 0.00877 0.00407 0.01286 2.36589 A25 2.86977 0.00051 0.00978 0.00407 0.01384 2.88361 A26 3.11597 0.00000 -0.00122 -0.00058 -0.00180 3.11417 A27 3.11142 0.00001 -0.00105 -0.00047 -0.00151 3.10991 D1 0.00019 -0.00001 -0.00016 0.00010 -0.00007 0.00011 D2 -3.14152 0.00000 -0.00008 0.00003 -0.00006 -3.14158 D3 -3.14141 -0.00001 0.00007 0.00011 0.00017 -3.14124 D4 0.00007 0.00000 0.00014 0.00004 0.00018 0.00025 D5 -3.11454 -0.00001 0.00074 0.00044 0.00119 -3.11335 D6 0.01018 -0.00001 0.00007 -0.00001 0.00008 0.01027 D7 -0.00012 0.00001 0.00007 -0.00006 0.00002 -0.00010 D8 3.07521 -0.00004 -0.00222 -0.00142 -0.00365 3.07156 D9 3.14147 0.00001 -0.00015 -0.00007 -0.00022 3.14126 D10 -0.06638 -0.00004 -0.00244 -0.00143 -0.00389 -0.07026 D11 0.02433 -0.00001 0.00054 0.00022 0.00078 0.02511 D12 -0.00010 0.00001 0.00007 -0.00004 0.00004 -0.00006 D13 -3.14148 0.00000 0.00010 -0.00004 0.00006 -3.14142 D14 -3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14155 D15 0.00023 0.00000 0.00002 0.00002 0.00005 0.00027 D16 -0.00004 0.00000 0.00010 -0.00005 0.00005 0.00001 D17 -3.14148 0.00000 0.00001 0.00001 0.00003 -3.14145 D18 3.14134 0.00000 0.00007 -0.00005 0.00003 3.14137 D19 -0.00009 0.00000 -0.00002 0.00002 0.00001 -0.00009 D20 0.00011 -0.00001 -0.00021 0.00010 -0.00012 -0.00001 D21 -3.14135 -0.00001 0.00012 0.00008 0.00021 -3.14114 D22 3.14154 0.00000 -0.00012 0.00004 -0.00009 3.14145 D23 0.00009 0.00000 0.00021 0.00002 0.00023 0.00032 D24 -3.10994 -0.00002 0.00039 0.00021 0.00062 -3.10932 D25 0.01170 -0.00001 -0.00014 -0.00016 -0.00027 0.01143 D26 -0.00003 0.00000 0.00012 -0.00004 0.00008 0.00005 D27 3.08476 -0.00004 -0.00262 -0.00164 -0.00428 3.08048 D28 3.14144 0.00001 -0.00020 -0.00003 -0.00023 3.14121 D29 -0.05696 -0.00004 -0.00294 -0.00162 -0.00459 -0.06155 D30 0.02818 -0.00001 0.00016 0.00003 0.00021 0.02839 D31 -3.09862 0.00001 0.00099 0.00037 0.00132 -3.09730 D32 3.08185 0.00000 -0.00243 -0.00186 -0.00426 3.07759 D33 -3.09289 0.00001 0.00032 -0.00014 0.00014 -3.09276 D34 3.08202 0.00000 -0.00286 -0.00225 -0.00508 3.07693 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.032967 0.001800 NO RMS Displacement 0.006958 0.001200 NO Predicted change in Energy=-1.762680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:53:20 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 0.509917 -0.022629 -0.498143 2 6 0 0.174750 -0.024614 0.851505 3 6 0 1.207772 0.001655 1.865538 4 6 0 2.564668 0.028931 1.361368 5 6 0 2.809338 0.028833 -0.007603 6 7 0 1.820102 0.003576 -1.005085 7 1 0 0.980810 0.000739 2.929933 8 1 0 -0.275087 -0.042214 -1.258150 9 1 0 -0.880447 -0.046207 1.136544 10 1 0 3.411724 0.049780 2.052152 11 1 0 3.836196 0.049083 -0.381012 12 1 0 1.096035 0.045025 -3.263918 13 1 0 0.686465 0.051934 -3.896784 14 1 0 3.393567 -0.045753 -2.778807 15 1 0 4.021144 -0.054757 -3.196549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390645 0.000000 3 C 2.464666 1.447787 0.000000 4 C 2.771721 2.444286 1.447791 0.000000 5 C 2.351725 2.771638 2.464632 1.390664 0.000000 6 N 1.405084 2.480909 2.935205 2.480951 1.405060 7 H 3.460345 2.229403 1.088323 2.229304 3.460263 8 H 1.092806 2.157153 3.458066 3.864084 3.329053 9 H 2.146129 1.093231 2.212325 3.453261 3.863834 10 H 3.863901 3.453273 2.212362 1.093217 2.146137 11 H 3.329113 3.864029 3.458013 2.157099 1.092832 12 H 2.828006 4.217858 5.130856 4.852876 3.679572 13 H 3.404040 4.776396 5.786073 5.583577 4.430897 14 H 3.676601 4.851845 5.133214 4.222996 2.833100 15 H 4.428446 5.584121 5.791630 4.785701 3.412453 6 7 8 9 10 6 N 0.000000 7 H 4.023529 0.000000 8 H 2.110914 4.372546 0.000000 9 H 3.447030 2.585097 2.470027 0.000000 10 H 3.447042 2.585004 4.955718 4.389794 0.000000 11 H 2.110965 4.372404 4.204802 4.955681 2.469912 12 H 2.372408 6.195080 2.431192 4.824818 5.798538 13 H 3.106347 6.833251 2.809953 5.272497 6.543461 14 H 2.371564 6.197844 3.971326 5.796306 4.831938 15 H 3.106526 6.839626 4.713295 6.542275 5.284997 11 12 13 14 15 11 H 0.000000 12 H 3.977392 0.000000 13 H 4.720324 0.753866 0.000000 14 H 2.440151 2.349942 2.930497 0.000000 15 H 2.823515 2.927585 3.409075 0.753951 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2485128 3.4321497 2.0755669 Leave Link 202 at Sun Jun 1 20:53:22 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.8452437914 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 20:53:24 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= 1171 LenP2D= 5982. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:53:26 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:53:27 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. of initial guess= 0.7611 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= -250.811027181802 Leave Link 401 at Sun Jun 1 20:53:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558947661402 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558947661402 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 5.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=3.48D-04 OVMax= 6.13D-04 Cycle 2 Pass 0 IDiag 1: E= -250.558950672402 Delta-E= -0.000003011000 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558950672402 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-01 0.958D+00 Coeff: 0.415D-01 0.958D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=3.24D-04 DE=-3.01D-06 OVMax= 3.87D-04 Cycle 3 Pass 0 IDiag 1: E= -250.558950585003 Delta-E= 0.000000087398 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558950672402 IErMin= 2 ErrMin= 3.59D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 2.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-01 0.620D+00 0.414D+00 Coeff: -0.334D-01 0.620D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.48D-04 DE= 8.74D-08 OVMax= 2.04D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.558959716247 Delta-E= -0.000009131244 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558959716247 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.48D-04 DE=-9.13D-06 OVMax= 2.29D-04 Cycle 5 Pass 1 IDiag 1: E= -250.558959739732 Delta-E= -0.000000023485 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558959739732 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D+00 0.456D+00 Coeff: 0.544D+00 0.456D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=6.89D-05 DE=-2.35D-08 OVMax= 1.23D-04 Cycle 6 Pass 1 IDiag 1: E= -250.558959758188 Delta-E= -0.000000018456 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558959758188 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-01 0.360D+00 0.682D+00 Coeff: -0.414D-01 0.360D+00 0.682D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=4.30D-05 DE=-1.85D-08 OVMax= 7.25D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558959766565 Delta-E= -0.000000008377 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558959766565 IErMin= 4 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 8.41D-10 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-01 0.175D+00 0.361D+00 0.497D+00 Coeff: -0.317D-01 0.175D+00 0.361D+00 0.497D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=1.12D-05 DE=-8.38D-09 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558959766860 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558959766860 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 8.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02-0.184D-01-0.817D-02 0.173D+00 0.855D+00 Coeff: -0.155D-02-0.184D-01-0.817D-02 0.173D+00 0.855D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=6.24D-06 DE=-2.95D-10 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558959766945 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558959766945 IErMin= 6 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 8.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D-02-0.612D-01-0.104D+00-0.210D-01 0.405D+00 0.773D+00 Coeff: 0.877D-02-0.612D-01-0.104D+00-0.210D-01 0.405D+00 0.773D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.33D-06 DE=-8.50D-11 OVMax= 1.35D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558959766986 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558959766986 IErMin= 7 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 8.03D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-03 0.822D-03 0.228D-03-0.249D-01-0.295D+00 0.183D+00 Coeff-Com: 0.114D+01 Coeff: 0.784D-03 0.822D-03 0.228D-03-0.249D-01-0.295D+00 0.183D+00 Coeff: 0.114D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.84D-06 DE=-4.12D-11 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558959767004 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558959767004 IErMin= 8 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 8.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.168D-01 0.291D-01 0.936D-02-0.214D+00-0.751D-01 Coeff-Com: 0.292D+00 0.943D+00 Coeff: -0.196D-02 0.168D-01 0.291D-01 0.936D-02-0.214D+00-0.751D-01 Coeff: 0.292D+00 0.943D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.87D-06 DE=-1.82D-11 OVMax= 5.82D-06 Cycle 12 Pass 1 IDiag 1: E= -250.558959767009 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558959767009 IErMin= 9 ErrMin= 9.38D-08 ErrMax= 9.38D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.736D-02 0.138D-01 0.254D-01 0.506D-01-0.920D-01 Coeff-Com: -0.543D+00 0.529D+00 0.101D+01 Coeff: -0.141D-02 0.736D-02 0.138D-01 0.254D-01 0.506D-01-0.920D-01 Coeff: -0.543D+00 0.529D+00 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=1.38D-06 DE=-4.66D-12 OVMax= 5.03D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558959767012 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558959767012 IErMin=10 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.359D-02-0.639D-02 0.166D-02 0.383D-01 0.345D-01 Coeff-Com: -0.802D-01-0.201D+00-0.633D-01 0.128D+01 Coeff: 0.462D-03-0.359D-02-0.639D-02 0.166D-02 0.383D-01 0.345D-01 Coeff: -0.802D-01-0.201D+00-0.633D-01 0.128D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=6.99D-07 DE=-3.35D-12 OVMax= 2.40D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558959767015 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558959767015 IErMin=11 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.890D-03-0.162D-02-0.786D-03-0.416D-02 0.149D-01 Coeff-Com: 0.364D-01-0.612D-01-0.968D-01 0.546D-01 0.106D+01 Coeff: 0.150D-03-0.890D-03-0.162D-02-0.786D-03-0.416D-02 0.149D-01 Coeff: 0.364D-01-0.612D-01-0.968D-01 0.546D-01 0.106D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.97D-07 DE=-2.67D-12 OVMax= 6.26D-07 Cycle 15 Pass 1 IDiag 1: E= -250.558959767014 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.02D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.558959767015 IErMin=12 ErrMin= 7.02D-09 ErrMax= 7.02D-09 EMaxC= 1.00D-01 BMatC= 6.28D-15 BMatP= 1.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04 0.928D-04 0.836D-04-0.504D-03-0.896D-02 0.263D-02 Coeff-Com: 0.282D-01-0.839D-03-0.360D-01-0.203D+00 0.536D+00 0.682D+00 Coeff: 0.144D-04 0.928D-04 0.836D-04-0.504D-03-0.896D-02 0.263D-02 Coeff: 0.282D-01-0.839D-03-0.360D-01-0.203D+00 0.536D+00 0.682D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=8.87D-08 DE= 1.02D-12 OVMax= 2.92D-07 SCF Done: E(UB+HF-LYP) = -250.558959767 A.U. after 15 cycles Convg = 0.5595D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489678686994D+02 PE=-1.041902418333D+03 EE= 3.165303460749D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 20:53:55 2008, MaxMem= 62914560 cpu: 50.4 (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= 1171 LenP2D= 5982. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:53:57 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 20:53:58 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 20:54:04 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14609399D+00-4.83526233D-03 5.28630444D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250432 -0.000075651 0.000767654 2 6 0.000747992 0.000026972 0.000677763 3 6 0.000168908 0.000001364 -0.000800221 4 6 -0.000959746 -0.000016538 0.000312413 5 6 0.000844512 0.000065618 0.001220159 6 7 0.000373816 -0.000005849 -0.001804057 7 1 0.000045154 0.000002242 -0.000218270 8 1 -0.000093075 0.000008571 0.000084790 9 1 0.000031482 0.000004555 -0.000105129 10 1 0.000011599 -0.000002307 -0.000106235 11 1 0.000042510 -0.000008149 0.000102996 12 1 -0.000592727 0.000016155 0.000109003 13 1 0.000483180 0.000017306 -0.000205671 14 1 0.000486358 -0.000015274 0.000313671 15 1 -0.000339531 -0.000019016 -0.000348866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804057 RMS 0.000511650 Leave Link 716 at Sun Jun 1 20:54:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001052989 RMS 0.000264149 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= 1.45D+00 RLast= 4.01D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00213 0.00230 0.00230 0.01033 0.01339 Eigenvalues --- 0.01437 0.01562 0.01680 0.01687 0.01766 Eigenvalues --- 0.01934 0.01963 0.01983 0.03961 0.05084 Eigenvalues --- 0.06283 0.08870 0.15606 0.15989 0.15996 Eigenvalues --- 0.15999 0.16000 0.16469 0.18080 0.21683 Eigenvalues --- 0.21789 0.35146 0.35178 0.35251 0.35273 Eigenvalues --- 0.35553 0.38256 0.38414 0.40307 0.44309 Eigenvalues --- 0.44726 0.49559 0.50158 0.573001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.65645836D-05. Quartic linear search produced a step of 0.79811. Iteration 1 RMS(Cart)= 0.00611004 RMS(Int)= 0.00004680 Iteration 2 RMS(Cart)= 0.00003015 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.00013 -0.00031 -0.00015 -0.00046 2.62748 R2 2.65522 0.00105 -0.00006 0.00231 0.00226 2.65748 R3 2.06510 0.00001 0.00010 -0.00002 0.00008 2.06519 R4 5.34416 0.00035 -0.00520 0.00747 0.00226 5.34642 R5 2.73592 -0.00076 0.00094 -0.00143 -0.00049 2.73543 R6 2.06591 -0.00006 0.00006 -0.00002 0.00004 2.06594 R7 2.73593 -0.00077 0.00096 -0.00142 -0.00047 2.73546 R8 2.05663 -0.00022 -0.00008 -0.00028 -0.00036 2.05627 R9 2.62797 -0.00013 -0.00032 -0.00015 -0.00047 2.62750 R10 2.06588 -0.00006 0.00006 -0.00002 0.00003 2.06591 R11 2.65518 0.00105 -0.00008 0.00231 0.00224 2.65742 R12 2.06515 0.00000 0.00010 -0.00002 0.00008 2.06523 R13 5.35378 0.00033 -0.00550 0.00707 0.00156 5.35534 R14 4.48320 -0.00018 0.00670 0.00488 0.01159 4.49479 R15 4.48161 -0.00017 0.00853 0.00511 0.01365 4.49526 R16 1.42460 -0.00009 -0.00036 -0.00020 -0.00055 1.42405 R17 1.42476 -0.00009 -0.00044 -0.00021 -0.00064 1.42412 A1 2.18330 -0.00026 0.00076 0.00020 0.00097 2.18427 A2 2.09648 0.00014 0.00062 -0.00016 0.00045 2.09693 A3 2.00340 0.00012 -0.00138 -0.00004 -0.00142 2.00199 A4 1.01119 0.00028 -0.00558 0.00053 -0.00505 1.00614 A5 2.10338 0.00021 0.00004 0.00055 0.00060 2.10397 A6 2.07796 -0.00020 0.00036 -0.00076 -0.00040 2.07757 A7 2.10184 -0.00001 -0.00041 0.00021 -0.00020 2.10164 A8 2.00993 0.00038 -0.00077 0.00021 -0.00056 2.00938 A9 2.13671 -0.00019 0.00038 -0.00010 0.00028 2.13699 A10 2.13654 -0.00019 0.00039 -0.00011 0.00028 2.13682 A11 2.10330 0.00020 0.00003 0.00055 0.00058 2.10388 A12 2.10192 -0.00001 -0.00040 0.00021 -0.00019 2.10173 A13 2.07797 -0.00020 0.00037 -0.00076 -0.00039 2.07758 A14 2.18337 -0.00025 0.00078 0.00021 0.00099 2.18436 A15 2.09633 0.00014 0.00062 -0.00015 0.00047 2.09680 A16 2.00348 0.00011 -0.00140 -0.00006 -0.00146 2.00202 A17 1.01514 0.00026 -0.00640 0.00029 -0.00611 1.00903 A18 1.98308 -0.00028 -0.00084 -0.00172 -0.00257 1.98051 A19 2.66402 0.00032 0.00658 0.00108 0.00765 2.67167 A20 2.66924 0.00031 0.00571 0.00080 0.00651 2.67575 A21 1.03648 0.00035 0.01170 0.00028 0.01196 1.04845 A22 2.35836 0.00027 0.01078 0.00310 0.01388 2.37224 A23 2.87731 0.00046 0.01149 0.00276 0.01425 2.89155 A24 2.36589 0.00025 0.01026 0.00288 0.01315 2.37904 A25 2.88361 0.00044 0.01105 0.00260 0.01363 2.89725 A26 3.11417 0.00000 -0.00144 -0.00047 -0.00189 3.11228 A27 3.10991 0.00001 -0.00120 -0.00036 -0.00155 3.10836 D1 0.00011 -0.00001 -0.00006 0.00015 0.00007 0.00018 D2 -3.14158 0.00000 -0.00005 0.00006 -0.00001 -3.14159 D3 -3.14124 -0.00001 0.00014 0.00009 0.00022 -3.14102 D4 0.00025 0.00000 0.00015 0.00000 0.00014 0.00039 D5 -3.11335 0.00000 0.00095 0.00049 0.00147 -3.11189 D6 0.01027 0.00000 0.00007 0.00008 0.00019 0.01046 D7 -0.00010 0.00001 0.00001 -0.00007 -0.00005 -0.00015 D8 3.07156 -0.00003 -0.00291 -0.00123 -0.00415 3.06741 D9 3.14126 0.00000 -0.00017 -0.00002 -0.00019 3.14107 D10 -0.07026 -0.00003 -0.00310 -0.00117 -0.00429 -0.07456 D11 0.02511 -0.00001 0.00062 0.00029 0.00092 0.02603 D12 -0.00006 0.00000 0.00003 -0.00006 -0.00002 -0.00008 D13 -3.14142 0.00000 0.00005 -0.00007 -0.00002 -3.14144 D14 -3.14155 0.00000 0.00002 0.00003 0.00006 -3.14149 D15 0.00027 0.00000 0.00004 0.00002 0.00006 0.00034 D16 0.00001 0.00000 0.00004 -0.00009 -0.00003 -0.00002 D17 -3.14145 0.00000 0.00002 0.00001 0.00004 -3.14140 D18 3.14137 0.00000 0.00002 -0.00007 -0.00004 3.14133 D19 -0.00009 0.00000 0.00001 0.00002 0.00004 -0.00005 D20 -0.00001 -0.00001 -0.00009 0.00017 0.00006 0.00004 D21 -3.14114 -0.00001 0.00016 0.00004 0.00020 -3.14094 D22 3.14145 0.00000 -0.00008 0.00008 -0.00002 3.14143 D23 0.00032 0.00000 0.00018 -0.00005 0.00013 0.00044 D24 -3.10932 -0.00001 0.00049 0.00028 0.00080 -3.10852 D25 0.01143 0.00000 -0.00021 -0.00006 -0.00023 0.01121 D26 0.00005 0.00000 0.00006 -0.00008 -0.00001 0.00004 D27 3.08048 -0.00003 -0.00341 -0.00141 -0.00484 3.07564 D28 3.14121 0.00001 -0.00018 0.00004 -0.00015 3.14105 D29 -0.06155 -0.00003 -0.00366 -0.00129 -0.00498 -0.06653 D30 0.02839 -0.00001 0.00017 0.00013 0.00032 0.02871 D31 -3.09730 0.00001 0.00105 0.00040 0.00139 -3.09591 D32 3.07759 0.00000 -0.00340 -0.00166 -0.00504 3.07255 D33 -3.09276 0.00001 0.00011 -0.00011 -0.00006 -3.09281 D34 3.07693 0.00000 -0.00406 -0.00207 -0.00611 3.07083 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.029448 0.001800 NO RMS Displacement 0.006119 0.001200 NO Predicted change in Energy=-1.394431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:54:06 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 0.509256 -0.023545 -0.496962 2 6 0 0.174884 -0.025444 0.852633 3 6 0 1.207651 0.001737 1.866530 4 6 0 2.564039 0.029771 1.361754 5 6 0 2.808765 0.029471 -0.006954 6 7 0 1.819772 0.003348 -1.006322 7 1 0 0.980971 0.000924 2.930788 8 1 0 -0.275842 -0.043620 -1.256922 9 1 0 -0.880276 -0.047606 1.137837 10 1 0 3.411315 0.051302 2.052278 11 1 0 3.835503 0.050112 -0.380790 12 1 0 1.081167 0.047934 -3.266837 13 1 0 0.677254 0.055460 -3.902976 14 1 0 3.409150 -0.048580 -2.775450 15 1 0 4.033345 -0.057881 -3.197617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390401 0.000000 3 C 2.464648 1.447527 0.000000 4 C 2.771246 2.443423 1.447541 0.000000 5 C 2.351736 2.771143 2.464605 1.390414 0.000000 6 N 1.406280 2.482378 2.937342 2.482422 1.406246 7 H 3.460143 2.229171 1.088131 2.229081 3.460054 8 H 1.092850 2.157245 3.458144 3.863648 3.329048 9 H 2.145680 1.093250 2.211982 3.452453 3.863355 10 H 3.863441 3.452466 2.212034 1.093235 2.145688 11 H 3.329091 3.863570 3.458092 2.157196 1.092873 12 H 2.829205 4.218622 5.135133 4.860360 3.689414 13 H 3.411070 4.782754 5.794084 5.592674 4.441059 14 H 3.688024 4.860452 5.137812 4.223364 2.833924 15 H 4.440036 5.594041 5.799456 4.791076 3.418707 6 7 8 9 10 6 N 0.000000 7 H 4.025473 0.000000 8 H 2.111067 4.372469 0.000000 9 H 3.448227 2.584816 2.469864 0.000000 10 H 3.448238 2.584741 4.955294 4.389047 0.000000 11 H 2.111078 4.372336 4.204706 4.955235 2.469769 12 H 2.378540 6.198614 2.426853 4.822607 5.807115 13 H 3.114268 6.840727 2.814216 5.276961 6.552874 14 H 2.378788 6.201585 3.985614 5.806289 4.828761 15 H 3.115353 6.846736 4.726054 6.552857 5.287744 11 12 13 14 15 11 H 0.000000 12 H 3.989442 0.000000 13 H 4.730789 0.753575 0.000000 14 H 2.434320 2.381235 2.957261 0.000000 15 H 2.825830 2.954884 3.431286 0.753612 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2418484 3.4285420 2.0732498 Leave Link 202 at Sun Jun 1 20:54:08 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7730569641 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 20:54:10 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= 1169 LenP2D= 5980. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:54:11 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:54:12 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. of initial guess= 0.7611 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= -250.811044322394 Leave Link 401 at Sun Jun 1 20:54:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558965496882 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558965496882 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 9.84D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=7.97D-04 OVMax= 9.68D-04 Cycle 2 Pass 0 IDiag 1: E= -250.558970189390 Delta-E= -0.000004692508 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558970189390 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 9.84D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.270D+00 0.730D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.270D+00 0.730D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=8.01D-04 DE=-4.69D-06 OVMax= 1.05D-03 Cycle 3 Pass 0 IDiag 1: E= -250.558969533875 Delta-E= 0.000000655514 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558970189390 IErMin= 2 ErrMin= 1.66D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 2.82D-06 IDIUse=3 WtCom= 3.93D-01 WtEn= 6.07D-01 Coeff-Com: -0.245D-01 0.584D+00 0.440D+00 Coeff-En: 0.000D+00 0.620D+00 0.380D+00 Coeff: -0.963D-02 0.606D+00 0.404D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.39D-04 DE= 6.56D-07 OVMax= 5.71D-04 Cycle 4 Pass 0 IDiag 1: E= -250.558970911947 Delta-E= -0.000001378071 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558970911947 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.255D+00 0.174D+00 0.590D+00 Coeff: -0.188D-01 0.255D+00 0.174D+00 0.590D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.07D-05 DE=-1.38D-06 OVMax= 9.01D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.558979572634 Delta-E= -0.000008660687 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558979572634 IErMin= 1 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 7.01D-08 BMatP= 7.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.07D-05 DE=-8.66D-06 OVMax= 1.58D-04 Cycle 6 Pass 1 IDiag 1: E= -250.558979610162 Delta-E= -0.000000037528 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558979610162 IErMin= 2 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 7.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D+00 0.572D+00 Coeff: 0.428D+00 0.572D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=5.11D-05 DE=-3.75D-08 OVMax= 5.71D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558979619552 Delta-E= -0.000000009390 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.558979619552 IErMin= 3 ErrMin= 8.25D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.335D+00 0.716D+00 Coeff: -0.510D-01 0.335D+00 0.716D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.87D-05 DE=-9.39D-09 OVMax= 3.95D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558979623106 Delta-E= -0.000000003554 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558979623106 IErMin= 4 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.155D+00 0.339D+00 0.532D+00 Coeff: -0.267D-01 0.155D+00 0.339D+00 0.532D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=6.91D-06 DE=-3.55D-09 OVMax= 1.57D-05 Cycle 9 Pass 1 IDiag 1: E= -250.558979623212 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558979623212 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.390D-01-0.741D-01 0.458D+00 0.653D+00 Coeff: 0.274D-02-0.390D-01-0.741D-01 0.458D+00 0.653D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=4.76D-06 DE=-1.06D-10 OVMax= 1.70D-05 Cycle 10 Pass 1 IDiag 1: E= -250.558979623325 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558979623325 IErMin= 6 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-02-0.615D-01-0.129D+00 0.118D+00 0.292D+00 0.772D+00 Coeff: 0.866D-02-0.615D-01-0.129D+00 0.118D+00 0.292D+00 0.772D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.18D-06 DE=-1.13D-10 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: E= -250.558979623366 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558979623366 IErMin= 7 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.791D-02 0.171D-01-0.131D+00-0.229D+00 0.164D+00 Coeff-Com: 0.117D+01 Coeff: -0.368D-04 0.791D-02 0.171D-01-0.131D+00-0.229D+00 0.164D+00 Coeff: 0.117D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=4.22D-06 DE=-4.12D-11 OVMax= 1.38D-05 Cycle 12 Pass 1 IDiag 1: E= -250.558979623389 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558979623389 IErMin= 8 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 6.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-02 0.169D-01 0.400D-01-0.576D-01-0.105D+00-0.203D+00 Coeff-Com: 0.209D+00 0.110D+01 Coeff: -0.224D-02 0.169D-01 0.400D-01-0.576D-01-0.105D+00-0.203D+00 Coeff: 0.209D+00 0.110D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.38D-06 DE=-2.25D-11 OVMax= 8.12D-06 Cycle 13 Pass 1 IDiag 1: E= -250.558979623395 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558979623395 IErMin= 9 ErrMin= 9.02D-08 ErrMax= 9.02D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-02 0.845D-02 0.224D-01 0.287D-01 0.470D-01-0.202D+00 Coeff-Com: -0.388D+00 0.662D+00 0.824D+00 Coeff: -0.167D-02 0.845D-02 0.224D-01 0.287D-01 0.470D-01-0.202D+00 Coeff: -0.388D+00 0.662D+00 0.824D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=1.34D-06 DE=-6.65D-12 OVMax= 4.54D-06 Cycle 14 Pass 1 IDiag 1: E= -250.558979623399 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558979623399 IErMin=10 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.265D-02-0.489D-02 0.188D-01 0.319D-01 0.231D-02 Coeff-Com: -0.129D+00-0.147D+00 0.180D+00 0.105D+01 Coeff: 0.264D-03-0.265D-02-0.489D-02 0.188D-01 0.319D-01 0.231D-02 Coeff: -0.129D+00-0.147D+00 0.180D+00 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=7.19D-07 DE=-3.75D-12 OVMax= 2.33D-06 Cycle 15 Pass 1 IDiag 1: E= -250.558979623401 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558979623401 IErMin=11 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.232D-02-0.484D-02 0.654D-02 0.128D-01 0.241D-01 Coeff-Com: -0.177D-01-0.158D+00 0.727D-02 0.541D+00 0.590D+00 Coeff: 0.305D-03-0.232D-02-0.484D-02 0.654D-02 0.128D-01 0.241D-01 Coeff: -0.177D-01-0.158D+00 0.727D-02 0.541D+00 0.590D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=1.06D-07 DE=-1.76D-12 OVMax= 2.79D-07 SCF Done: E(UB+HF-LYP) = -250.558979623 A.U. after 15 cycles Convg = 0.5656D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489658627281D+02 PE=-1.041757232616D+03 EE= 3.164593332999D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:54:39 2008, MaxMem= 62914560 cpu: 48.2 (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= 1169 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:54:41 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 20:54:42 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 20:54:49 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14522639D+00-4.71420287D-03 5.28292501D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764337 -0.000066484 0.000063737 2 6 0.000571692 0.000029136 0.000798828 3 6 0.000200518 0.000001142 -0.000945066 4 6 -0.000851126 -0.000018510 0.000496555 5 6 0.000688466 0.000055982 0.000376696 6 7 0.000144014 -0.000004935 -0.000708272 7 1 0.000020935 0.000002215 -0.000105381 8 1 -0.000153024 0.000000592 0.000183242 9 1 0.000026149 0.000004347 -0.000107689 10 1 0.000017438 -0.000002015 -0.000106571 11 1 0.000059285 -0.000000194 0.000223463 12 1 -0.000295920 0.000012934 0.000136263 13 1 0.000357695 0.000018655 -0.000217317 14 1 0.000193919 -0.000010719 0.000226358 15 1 -0.000215705 -0.000022146 -0.000314846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945066 RMS 0.000342134 Leave Link 716 at Sun Jun 1 20:54:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707733 RMS 0.000198313 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 6 7 8 9 10 11 12 Trust test= 1.42D+00 RLast= 3.97D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00229 0.00230 0.00231 0.00844 0.01339 Eigenvalues --- 0.01422 0.01562 0.01681 0.01687 0.01763 Eigenvalues --- 0.01937 0.01962 0.01983 0.03973 0.05075 Eigenvalues --- 0.06263 0.07481 0.15886 0.15986 0.15995 Eigenvalues --- 0.15999 0.16000 0.16188 0.20718 0.21683 Eigenvalues --- 0.21812 0.35125 0.35146 0.35251 0.35274 Eigenvalues --- 0.35604 0.38143 0.38413 0.40304 0.41423 Eigenvalues --- 0.44309 0.45407 0.50181 0.513541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-9.33369335D-06. Quartic linear search produced a step of 0.65829. Iteration 1 RMS(Cart)= 0.00309097 RMS(Int)= 0.00002887 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62748 0.00001 -0.00030 0.00009 -0.00021 2.62727 R2 2.65748 0.00060 0.00149 0.00115 0.00264 2.66012 R3 2.06519 -0.00002 0.00005 -0.00006 -0.00001 2.06518 R4 5.34642 0.00027 0.00149 0.00186 0.00335 5.34977 R5 2.73543 -0.00071 -0.00032 -0.00119 -0.00152 2.73391 R6 2.06594 -0.00005 0.00002 -0.00004 -0.00002 2.06592 R7 2.73546 -0.00071 -0.00031 -0.00120 -0.00151 2.73395 R8 2.05627 -0.00011 -0.00024 -0.00008 -0.00032 2.05595 R9 2.62750 0.00001 -0.00031 0.00009 -0.00022 2.62728 R10 2.06591 -0.00005 0.00002 -0.00004 -0.00002 2.06589 R11 2.65742 0.00061 0.00147 0.00116 0.00263 2.66005 R12 2.06523 -0.00002 0.00005 -0.00007 -0.00002 2.06521 R13 5.35534 0.00026 0.00102 0.00150 0.00252 5.35786 R14 4.49479 -0.00016 0.00763 -0.00269 0.00494 4.49973 R15 4.49526 -0.00016 0.00899 -0.00287 0.00612 4.50138 R16 1.42405 -0.00001 -0.00036 0.00009 -0.00027 1.42378 R17 1.42412 0.00000 -0.00042 0.00010 -0.00032 1.42380 A1 2.18427 -0.00029 0.00064 -0.00020 0.00044 2.18471 A2 2.09693 0.00007 0.00030 -0.00036 -0.00006 2.09687 A3 2.00199 0.00021 -0.00093 0.00056 -0.00038 2.00161 A4 1.00614 0.00035 -0.00333 0.00217 -0.00116 1.00498 A5 2.10397 0.00011 0.00039 0.00024 0.00063 2.10460 A6 2.07757 -0.00015 -0.00026 -0.00057 -0.00083 2.07674 A7 2.10164 0.00004 -0.00013 0.00033 0.00020 2.10184 A8 2.00938 0.00038 -0.00037 0.00047 0.00010 2.00948 A9 2.13699 -0.00019 0.00018 -0.00023 -0.00005 2.13694 A10 2.13682 -0.00019 0.00018 -0.00024 -0.00005 2.13677 A11 2.10388 0.00011 0.00038 0.00024 0.00062 2.10450 A12 2.10173 0.00004 -0.00013 0.00033 0.00021 2.10193 A13 2.07758 -0.00015 -0.00026 -0.00057 -0.00082 2.07676 A14 2.18436 -0.00028 0.00065 -0.00020 0.00045 2.18482 A15 2.09680 0.00008 0.00031 -0.00034 -0.00004 2.09676 A16 2.00202 0.00021 -0.00096 0.00055 -0.00042 2.00160 A17 1.00903 0.00034 -0.00402 0.00211 -0.00192 1.00711 A18 1.98051 -0.00003 -0.00169 -0.00054 -0.00224 1.97827 A19 2.67167 0.00000 0.00504 -0.00099 0.00404 2.67571 A20 2.67575 0.00000 0.00429 -0.00109 0.00319 2.67894 A21 1.04845 -0.00003 0.00788 -0.00253 0.00535 1.05379 A22 2.37224 0.00025 0.00914 0.00179 0.01092 2.38316 A23 2.89155 0.00035 0.00938 0.00178 0.01116 2.90271 A24 2.37904 0.00022 0.00865 0.00164 0.01029 2.38933 A25 2.89725 0.00032 0.00897 0.00168 0.01065 2.90789 A26 3.11228 0.00000 -0.00124 -0.00032 -0.00155 3.11073 A27 3.10836 0.00000 -0.00102 -0.00024 -0.00125 3.10711 D1 0.00018 -0.00001 0.00005 0.00009 0.00012 0.00031 D2 -3.14159 -0.00001 -0.00001 0.00004 0.00002 -3.14157 D3 -3.14102 0.00000 0.00014 0.00000 0.00014 -3.14088 D4 0.00039 0.00000 0.00009 -0.00005 0.00004 0.00043 D5 -3.11189 0.00001 0.00096 0.00063 0.00162 -3.11027 D6 0.01046 0.00001 0.00013 0.00036 0.00052 0.01097 D7 -0.00015 0.00001 -0.00003 -0.00004 -0.00006 -0.00022 D8 3.06741 -0.00001 -0.00273 -0.00072 -0.00346 3.06394 D9 3.14107 0.00000 -0.00013 0.00005 -0.00008 3.14099 D10 -0.07456 -0.00001 -0.00283 -0.00064 -0.00348 -0.07804 D11 0.02603 0.00000 0.00061 0.00051 0.00113 0.02717 D12 -0.00008 0.00000 -0.00002 -0.00004 -0.00005 -0.00013 D13 -3.14144 0.00000 -0.00001 -0.00005 -0.00006 -3.14149 D14 -3.14149 0.00000 0.00004 0.00001 0.00005 -3.14144 D15 0.00034 0.00000 0.00004 0.00000 0.00005 0.00038 D16 -0.00002 0.00000 -0.00002 -0.00006 -0.00008 -0.00010 D17 -3.14140 0.00000 0.00003 -0.00001 0.00003 -3.14137 D18 3.14133 0.00000 -0.00003 -0.00005 -0.00007 3.14127 D19 -0.00005 0.00000 0.00002 0.00001 0.00004 -0.00001 D20 0.00004 -0.00001 0.00004 0.00012 0.00014 0.00019 D21 -3.14094 0.00000 0.00013 -0.00004 0.00010 -3.14085 D22 3.14143 0.00000 -0.00001 0.00007 0.00004 3.14147 D23 0.00044 0.00000 0.00008 -0.00009 -0.00001 0.00043 D24 -3.10852 0.00001 0.00053 0.00055 0.00111 -3.10741 D25 0.01121 0.00001 -0.00015 0.00032 0.00022 0.01142 D26 0.00004 0.00000 -0.00001 -0.00007 -0.00007 -0.00003 D27 3.07564 -0.00001 -0.00319 -0.00087 -0.00406 3.07158 D28 3.14105 0.00000 -0.00010 0.00008 -0.00003 3.14103 D29 -0.06653 -0.00002 -0.00328 -0.00072 -0.00401 -0.07055 D30 0.02871 0.00000 0.00021 0.00047 0.00070 0.02941 D31 -3.09591 0.00001 0.00092 0.00083 0.00170 -3.09420 D32 3.07255 -0.00002 -0.00332 -0.00069 -0.00399 3.06856 D33 -3.09281 0.00001 -0.00004 0.00065 0.00057 -3.09224 D34 3.07083 -0.00002 -0.00402 -0.00079 -0.00481 3.06602 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.013283 0.001800 NO RMS Displacement 0.003088 0.001200 NO Predicted change in Energy=-8.181525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:54:51 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 0.508415 -0.024429 -0.495792 2 6 0 0.175216 -0.026287 0.853979 3 6 0 1.207613 0.001800 1.867081 4 6 0 2.563174 0.030620 1.362417 5 6 0 2.808564 0.030111 -0.006055 6 7 0 1.819559 0.003161 -1.007350 7 1 0 0.981151 0.001078 2.931211 8 1 0 -0.277357 -0.045080 -1.255031 9 1 0 -0.879914 -0.049047 1.139206 10 1 0 3.410650 0.052847 2.052656 11 1 0 3.835482 0.051281 -0.379341 12 1 0 1.074761 0.050530 -3.268528 13 1 0 0.676532 0.058766 -3.908061 14 1 0 3.416179 -0.051099 -2.774246 15 1 0 4.036928 -0.060868 -3.201157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390290 0.000000 3 C 2.464292 1.446723 0.000000 4 C 2.770921 2.442148 1.446742 0.000000 5 C 2.352340 2.770805 2.464241 1.390299 0.000000 6 N 1.407676 2.483803 2.938849 2.483851 1.407640 7 H 3.459550 2.228267 1.087960 2.228179 3.459452 8 H 1.092844 2.157104 3.457588 3.863338 3.329941 9 H 2.145060 1.093239 2.211370 3.451235 3.862998 10 H 3.863098 3.451249 2.211429 1.093224 2.145067 11 H 3.329964 3.863242 3.457536 2.157062 1.092863 12 H 2.830976 4.220206 5.137558 4.864301 3.694621 13 H 3.417421 4.789110 5.799790 5.598049 4.446576 14 H 3.694205 4.865026 5.140281 4.224486 2.835256 15 H 4.446428 5.599834 5.804824 4.796512 3.424300 6 7 8 9 10 6 N 0.000000 7 H 4.026810 0.000000 8 H 2.112045 4.371567 0.000000 9 H 3.449287 2.584059 2.468898 0.000000 10 H 3.449300 2.583990 4.954975 4.387905 0.000000 11 H 2.112026 4.371439 4.206134 4.954897 2.468824 12 H 2.381154 6.200643 2.427248 4.822736 5.811314 13 H 3.118290 6.846296 2.821216 5.282902 6.557864 14 H 2.382029 6.203574 3.993778 5.811327 4.828024 15 H 3.119873 6.851828 4.732939 6.558522 5.292230 11 12 13 14 15 11 H 0.000000 12 H 3.996120 0.000000 13 H 4.736126 0.753430 0.000000 14 H 2.433489 2.395179 2.967031 0.000000 15 H 2.831219 2.965026 3.436028 0.753443 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2401837 3.4250686 2.0717618 Leave Link 202 at Sun Jun 1 20:54:53 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7258504352 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 20:54:58 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= 1169 LenP2D= 5980. 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= 118868 NUsed= 125502 NTot= 125534 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 20:55:00 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:55:01 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 20:55:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125501 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764040. IEnd= 161539 IEndB= 161539 NGot= 62914560 MDV= 55865892 LenX= 55865892 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= -250.558986324289 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558986324289 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 8.85D-06 BMatP= 8.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=8.04D-04 OVMax= 8.55D-04 Cycle 2 Pass 1 IDiag 1: E= -250.558990269201 Delta-E= -0.000003944912 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558990269201 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 8.85D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.316D+00 0.684D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.316D+00 0.684D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=8.00D-04 DE=-3.94D-06 OVMax= 1.27D-03 Cycle 3 Pass 1 IDiag 1: E= -250.558989718308 Delta-E= 0.000000550893 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558990269201 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 2.46D-04 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 3.22D-06 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: -0.268D-01 0.568D+00 0.459D+00 Coeff-En: 0.000D+00 0.589D+00 0.411D+00 Coeff: -0.105D-01 0.581D+00 0.430D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.41D-04 DE= 5.51D-07 OVMax= 6.25D-04 Cycle 4 Pass 1 IDiag 1: E= -250.558991180057 Delta-E= -0.000001461749 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558991180057 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 3.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.116D+00 0.826D-01 0.816D+00 Coeff: -0.148D-01 0.116D+00 0.826D-01 0.816D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=7.68D-05 DE=-1.46D-06 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: E= -250.558991190398 Delta-E= -0.000000010340 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558991190398 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 9.16D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-02-0.721D-02-0.154D-01 0.451D+00 0.576D+00 Coeff: -0.444D-02-0.721D-02-0.154D-01 0.451D+00 0.576D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.24D-05 DE=-1.03D-08 OVMax= 4.45D-05 Cycle 6 Pass 1 IDiag 1: E= -250.558991194575 Delta-E= -0.000000004177 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558991194575 IErMin= 6 ErrMin= 6.51D-06 ErrMax= 6.51D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 9.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-02-0.467D-01-0.474D-01-0.963D-01 0.167D+00 0.102D+01 Coeff: 0.394D-02-0.467D-01-0.474D-01-0.963D-01 0.167D+00 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.89D-05 DE=-4.18D-09 OVMax= 5.39D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558991196239 Delta-E= -0.000000001665 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558991196239 IErMin= 7 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.145D-01-0.164D-01-0.903D-01-0.451D-01 0.362D+00 Coeff-Com: 0.802D+00 Coeff: 0.197D-02-0.145D-01-0.164D-01-0.903D-01-0.451D-01 0.362D+00 Coeff: 0.802D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=8.19D-06 DE=-1.66D-09 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 1: E= -250.558991196398 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558991196398 IErMin= 8 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03 0.778D-03-0.445D-03-0.292D-01-0.545D-01 0.177D-01 Coeff-Com: 0.448D+00 0.618D+00 Coeff: 0.298D-03 0.778D-03-0.445D-03-0.292D-01-0.545D-01 0.177D-01 Coeff: 0.448D+00 0.618D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.29D-06 DE=-1.59D-10 OVMax= 4.19D-06 Cycle 9 Pass 1 IDiag 1: E= -250.558991196424 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558991196424 IErMin= 9 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.142D-02 0.147D-02 0.526D-02 0.774D-03-0.319D-01 Coeff-Com: -0.276D-01 0.677D-01 0.983D+00 Coeff: -0.154D-03 0.142D-02 0.147D-02 0.526D-02 0.774D-03-0.319D-01 Coeff: -0.276D-01 0.677D-01 0.983D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=9.88D-07 DE=-2.53D-11 OVMax= 1.46D-06 Cycle 10 Pass 1 IDiag 1: E= -250.558991196427 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558991196427 IErMin=10 ErrMin= 9.64D-08 ErrMax= 9.64D-08 EMaxC= 1.00D-01 BMatC= 8.19D-13 BMatP= 2.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-04 0.264D-03 0.424D-03 0.684D-02 0.111D-01-0.140D-01 Coeff-Com: -0.888D-01-0.758D-01 0.312D+00 0.848D+00 Coeff: -0.841D-04 0.264D-03 0.424D-03 0.684D-02 0.111D-01-0.140D-01 Coeff: -0.888D-01-0.758D-01 0.312D+00 0.848D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=5.73D-07 DE=-3.75D-12 OVMax= 8.06D-07 Cycle 11 Pass 1 IDiag 1: E= -250.558991196427 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558991196427 IErMin=11 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 8.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.381D-03-0.417D-03 0.646D-03 0.448D-02 0.447D-02 Coeff-Com: -0.230D-01-0.423D-01-0.227D+00 0.321D+00 0.962D+00 Coeff: 0.175D-04-0.381D-03-0.417D-03 0.646D-03 0.448D-02 0.447D-02 Coeff: -0.230D-01-0.423D-01-0.227D+00 0.321D+00 0.962D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.90D-07 DE=-1.14D-13 OVMax= 6.65D-07 Cycle 12 Pass 1 IDiag 1: E= -250.558991196430 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.558991196430 IErMin=12 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.210D-03-0.265D-03-0.874D-03 0.277D-03 0.380D-02 Coeff-Com: 0.534D-02-0.368D-02-0.146D+00-0.603D-02 0.397D+00 0.751D+00 Coeff: 0.213D-04-0.210D-03-0.265D-03-0.874D-03 0.277D-03 0.380D-02 Coeff: 0.534D-02-0.368D-02-0.146D+00-0.603D-02 0.397D+00 0.751D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.30D-07 DE=-2.33D-12 OVMax= 1.81D-07 SCF Done: E(UB+HF-LYP) = -250.558991196 A.U. after 12 cycles Convg = 0.5085D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489647411692D+02 PE=-1.041662457644D+03 EE= 3.164128748436D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:55:33 2008, MaxMem= 62914560 cpu: 52.2 (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= 1169 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:55:34 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 20:55:36 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 20:55:42 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14544067D+00-4.58632127D-03 5.31841268D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116261 -0.000060446 -0.000408570 2 6 0.000210698 0.000028182 0.000529293 3 6 0.000132390 0.000001183 -0.000623235 4 6 -0.000413408 -0.000018942 0.000398724 5 6 0.000286872 0.000053717 -0.000321770 6 7 -0.000075081 -0.000005585 0.000338979 7 1 -0.000003901 0.000002149 0.000009417 8 1 -0.000137789 -0.000001875 0.000176549 9 1 0.000010851 0.000003820 -0.000065330 10 1 0.000013926 -0.000001495 -0.000061809 11 1 0.000050980 0.000001048 0.000216160 12 1 -0.000131017 0.000013255 0.000139442 13 1 0.000267252 0.000018640 -0.000214099 14 1 0.000039406 -0.000010413 0.000164468 15 1 -0.000134917 -0.000023239 -0.000278219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623235 RMS 0.000207749 Leave Link 716 at Sun Jun 1 20:55:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357936 RMS 0.000123227 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 6 7 8 9 10 11 12 13 Trust test= 1.41D+00 RLast= 2.72D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00230 0.00230 0.00250 0.00712 0.01339 Eigenvalues --- 0.01424 0.01562 0.01681 0.01687 0.01762 Eigenvalues --- 0.01941 0.01963 0.01983 0.03952 0.05063 Eigenvalues --- 0.05473 0.06271 0.15509 0.15979 0.15994 Eigenvalues --- 0.15998 0.16000 0.16093 0.21477 0.21683 Eigenvalues --- 0.24218 0.35127 0.35146 0.35251 0.35271 Eigenvalues --- 0.35470 0.37425 0.38411 0.38459 0.40301 Eigenvalues --- 0.44309 0.45938 0.50187 0.513301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.25185995D-06. Quartic linear search produced a step of 0.64503. Iteration 1 RMS(Cart)= 0.00250909 RMS(Int)= 0.00001794 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62727 0.00009 -0.00013 0.00015 0.00001 2.62728 R2 2.66012 0.00005 0.00170 0.00010 0.00180 2.66193 R3 2.06518 -0.00002 -0.00001 -0.00005 -0.00005 2.06512 R4 5.34977 0.00014 0.00216 -0.00051 0.00165 5.35142 R5 2.73391 -0.00036 -0.00098 -0.00047 -0.00146 2.73246 R6 2.06592 -0.00003 -0.00001 -0.00003 -0.00004 2.06588 R7 2.73395 -0.00036 -0.00097 -0.00048 -0.00145 2.73249 R8 2.05595 0.00001 -0.00021 0.00005 -0.00016 2.05579 R9 2.62728 0.00009 -0.00014 0.00015 0.00001 2.62729 R10 2.06589 -0.00003 -0.00001 -0.00003 -0.00004 2.06585 R11 2.66005 0.00006 0.00170 0.00011 0.00181 2.66187 R12 2.06521 -0.00003 -0.00001 -0.00005 -0.00006 2.06515 R13 5.35786 0.00014 0.00162 -0.00080 0.00082 5.35868 R14 4.49973 -0.00009 0.00319 -0.00441 -0.00122 4.49850 R15 4.50138 -0.00009 0.00395 -0.00461 -0.00066 4.50072 R16 1.42378 0.00004 -0.00018 0.00017 -0.00001 1.42377 R17 1.42380 0.00005 -0.00021 0.00018 -0.00003 1.42377 A1 2.18471 -0.00019 0.00028 -0.00025 0.00004 2.18474 A2 2.09687 0.00000 -0.00004 -0.00029 -0.00033 2.09654 A3 2.00161 0.00019 -0.00024 0.00054 0.00029 2.00190 A4 1.00498 0.00027 -0.00075 0.00204 0.00130 1.00628 A5 2.10460 0.00000 0.00041 -0.00001 0.00039 2.10500 A6 2.07674 -0.00006 -0.00053 -0.00022 -0.00075 2.07599 A7 2.10184 0.00006 0.00013 0.00023 0.00036 2.10220 A8 2.00948 0.00022 0.00007 0.00033 0.00039 2.00987 A9 2.13694 -0.00011 -0.00003 -0.00016 -0.00019 2.13675 A10 2.13677 -0.00011 -0.00003 -0.00016 -0.00020 2.13657 A11 2.10450 0.00000 0.00040 -0.00001 0.00039 2.10488 A12 2.10193 0.00006 0.00013 0.00023 0.00036 2.10229 A13 2.07676 -0.00006 -0.00053 -0.00022 -0.00075 2.07601 A14 2.18482 -0.00019 0.00029 -0.00025 0.00004 2.18486 A15 2.09676 0.00000 -0.00002 -0.00028 -0.00030 2.09646 A16 2.00160 0.00019 -0.00027 0.00053 0.00026 2.00187 A17 1.00711 0.00027 -0.00124 0.00202 0.00078 1.00789 A18 1.97827 0.00016 -0.00144 0.00020 -0.00125 1.97702 A19 2.67571 -0.00024 0.00261 -0.00163 0.00097 2.67669 A20 2.67894 -0.00024 0.00206 -0.00168 0.00037 2.67932 A21 1.05379 -0.00032 0.00345 -0.00301 0.00044 1.05423 A22 2.38316 0.00024 0.00704 0.00191 0.00896 2.39212 A23 2.90271 0.00024 0.00720 0.00195 0.00914 2.91186 A24 2.38933 0.00022 0.00664 0.00177 0.00840 2.39774 A25 2.90789 0.00022 0.00687 0.00183 0.00870 2.91659 A26 3.11073 -0.00001 -0.00100 -0.00040 -0.00139 3.10933 A27 3.10711 -0.00001 -0.00080 -0.00032 -0.00111 3.10599 D1 0.00031 -0.00001 0.00008 0.00003 0.00010 0.00041 D2 -3.14157 -0.00001 0.00001 0.00003 0.00003 -3.14154 D3 -3.14088 0.00000 0.00009 -0.00004 0.00005 -3.14083 D4 0.00043 0.00000 0.00003 -0.00005 -0.00002 0.00041 D5 -3.11027 0.00003 0.00104 0.00082 0.00188 -3.10838 D6 0.01097 0.00002 0.00033 0.00054 0.00090 0.01187 D7 -0.00022 0.00001 -0.00004 -0.00001 -0.00004 -0.00026 D8 3.06394 0.00001 -0.00223 -0.00069 -0.00292 3.06102 D9 3.14099 -0.00001 -0.00005 0.00006 0.00001 3.14100 D10 -0.07804 0.00000 -0.00224 -0.00063 -0.00287 -0.08091 D11 0.02717 0.00001 0.00073 0.00074 0.00147 0.02864 D12 -0.00013 0.00000 -0.00003 -0.00002 -0.00004 -0.00017 D13 -3.14149 0.00000 -0.00004 -0.00002 -0.00005 -3.14155 D14 -3.14144 0.00000 0.00004 -0.00001 0.00003 -3.14141 D15 0.00038 0.00000 0.00003 -0.00001 0.00002 0.00041 D16 -0.00010 0.00000 -0.00005 -0.00002 -0.00007 -0.00016 D17 -3.14137 0.00000 0.00002 -0.00001 0.00002 -3.14135 D18 3.14127 0.00000 -0.00004 -0.00002 -0.00006 3.14121 D19 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00002 D20 0.00019 -0.00001 0.00009 0.00005 0.00013 0.00032 D21 -3.14085 0.00000 0.00006 -0.00006 0.00001 -3.14084 D22 3.14147 -0.00001 0.00002 0.00004 0.00005 3.14152 D23 0.00043 0.00000 -0.00001 -0.00007 -0.00008 0.00036 D24 -3.10741 0.00003 0.00072 0.00079 0.00153 -3.10587 D25 0.01142 0.00002 0.00014 0.00056 0.00072 0.01215 D26 -0.00003 0.00000 -0.00005 -0.00003 -0.00008 -0.00011 D27 3.07158 0.00000 -0.00262 -0.00085 -0.00346 3.06811 D28 3.14103 -0.00001 -0.00002 0.00007 0.00004 3.14107 D29 -0.07055 -0.00001 -0.00259 -0.00075 -0.00334 -0.07389 D30 0.02941 0.00001 0.00045 0.00073 0.00119 0.03061 D31 -3.09420 0.00001 0.00110 0.00126 0.00234 -3.09186 D32 3.06856 -0.00003 -0.00257 -0.00036 -0.00293 3.06563 D33 -3.09224 0.00001 0.00037 0.00127 0.00162 -3.09061 D34 3.06602 -0.00003 -0.00310 -0.00027 -0.00337 3.06265 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.011099 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-5.208117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:55:44 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 0.507730 -0.025338 -0.494950 2 6 0 0.175487 -0.027169 0.855065 3 6 0 1.207634 0.001853 1.867296 4 6 0 2.562491 0.031505 1.362997 5 6 0 2.808520 0.030813 -0.005365 6 7 0 1.819364 0.003010 -1.007836 7 1 0 0.981320 0.001210 2.931370 8 1 0 -0.278796 -0.046674 -1.253349 9 1 0 -0.879618 -0.050583 1.140249 10 1 0 3.410130 0.054463 2.052977 11 1 0 3.835679 0.052630 -0.377857 12 1 0 1.074766 0.052964 -3.268342 13 1 0 0.682405 0.062055 -3.911476 14 1 0 3.416348 -0.053445 -2.773864 15 1 0 4.033493 -0.063911 -3.205925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390298 0.000000 3 C 2.463902 1.445953 0.000000 4 C 2.770783 2.441152 1.445972 0.000000 5 C 2.352972 2.770661 2.463846 1.390304 0.000000 6 N 1.408630 2.484681 2.939490 2.484733 1.408598 7 H 3.458998 2.227379 1.087875 2.227288 3.458894 8 H 1.092816 2.156887 3.456914 3.863197 3.330914 9 H 2.144585 1.093218 2.210875 3.450285 3.862825 10 H 3.862930 3.450301 2.210936 1.093203 2.144591 11 H 3.330921 3.863090 3.456864 2.156855 1.092832 12 H 2.831848 4.221091 5.137611 4.864472 3.695052 13 H 3.422104 4.794250 5.802904 5.599618 4.447363 14 H 3.695172 4.865490 5.140218 4.224915 2.835690 15 H 4.447683 5.601535 5.807528 4.800834 3.428282 6 7 8 9 10 6 N 0.000000 7 H 4.027365 0.000000 8 H 2.113060 4.370591 0.000000 9 H 3.449876 2.583387 2.467856 0.000000 10 H 3.449893 2.583317 4.954816 4.387032 0.000000 11 H 2.113022 4.370468 4.207761 4.954727 2.467802 12 H 2.380506 6.200633 2.429456 4.823486 5.811228 13 H 3.118860 6.849642 2.828669 5.288905 6.558601 14 H 2.381680 6.203390 3.995761 5.811679 4.828051 15 H 3.120648 6.854663 4.733782 6.559578 5.297042 11 12 13 14 15 11 H 0.000000 12 H 3.997192 0.000000 13 H 4.735999 0.753426 0.000000 14 H 2.434736 2.395587 2.963435 0.000000 15 H 2.837373 2.961692 3.426873 0.753428 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2423025 3.4226769 2.0712605 Leave Link 202 at Sun Jun 1 20:55:46 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7098914346 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 20:55:48 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= 1169 LenP2D= 5980. 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 20:55:49 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:55:50 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 20:55:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558996143414 DIIS: error= 9.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558996143414 IErMin= 1 ErrMin= 9.56D-05 ErrMax= 9.56D-05 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 4.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=5.29D-04 OVMax= 5.95D-04 Cycle 2 Pass 1 IDiag 1: E= -250.558998540022 Delta-E= -0.000002396608 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558998540022 IErMin= 1 ErrMin= 9.56D-05 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.260D+00 0.740D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.259D+00 0.741D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=5.28D-04 DE=-2.40D-06 OVMax= 9.55D-04 Cycle 3 Pass 1 IDiag 1: E= -250.558998151542 Delta-E= 0.000000388480 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558998540022 IErMin= 1 ErrMin= 9.56D-05 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.30D-06 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: -0.351D-01 0.606D+00 0.429D+00 Coeff-En: 0.000D+00 0.630D+00 0.370D+00 Coeff: -0.150D-01 0.620D+00 0.395D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.34D-04 DE= 3.88D-07 OVMax= 4.46D-04 Cycle 4 Pass 1 IDiag 1: E= -250.558998942898 Delta-E= -0.000000791357 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558998942898 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.133D+00 0.725D-01 0.810D+00 Coeff: -0.155D-01 0.133D+00 0.725D-01 0.810D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=6.68D-05 DE=-7.91D-07 OVMax= 7.42D-05 Cycle 5 Pass 1 IDiag 1: E= -250.558998949855 Delta-E= -0.000000006956 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.558998949855 IErMin= 5 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02-0.355D-01-0.382D-01 0.406D+00 0.669D+00 Coeff: -0.195D-02-0.355D-01-0.382D-01 0.406D+00 0.669D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=4.24D-05 DE=-6.96D-09 OVMax= 6.07D-05 Cycle 6 Pass 1 IDiag 1: E= -250.558998952500 Delta-E= -0.000000002646 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.558998952500 IErMin= 6 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.465D-01-0.439D-01-0.119D+00 0.178D+00 0.103D+01 Coeff: 0.421D-02-0.465D-01-0.439D-01-0.119D+00 0.178D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.04D-05 DE=-2.65D-09 OVMax= 3.68D-05 Cycle 7 Pass 1 IDiag 1: E= -250.558998953489 Delta-E= -0.000000000989 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.558998953489 IErMin= 7 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.179D-01-0.179D-01-0.107D+00-0.227D-02 0.523D+00 Coeff-Com: 0.620D+00 Coeff: 0.236D-02-0.179D-01-0.179D-01-0.107D+00-0.227D-02 0.523D+00 Coeff: 0.620D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=6.02D-06 DE=-9.89D-10 OVMax= 9.08D-06 Cycle 8 Pass 1 IDiag 1: E= -250.558998953581 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.558998953581 IErMin= 8 ErrMin= 6.43D-07 ErrMax= 6.43D-07 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03 0.110D-02 0.411D-03-0.273D-01-0.430D-01 0.354D-01 Coeff-Com: 0.280D+00 0.753D+00 Coeff: 0.253D-03 0.110D-02 0.411D-03-0.273D-01-0.430D-01 0.354D-01 Coeff: 0.280D+00 0.753D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.94D-06 DE=-9.16D-11 OVMax= 4.34D-06 Cycle 9 Pass 1 IDiag 1: E= -250.558998953594 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.558998953594 IErMin= 9 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.219D-02 0.183D-02 0.117D-02-0.137D-01-0.353D-01 Coeff-Com: 0.406D-01 0.292D+00 0.711D+00 Coeff: -0.155D-03 0.219D-02 0.183D-02 0.117D-02-0.137D-01-0.353D-01 Coeff: 0.406D-01 0.292D+00 0.711D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=7.06D-07 DE=-1.33D-11 OVMax= 1.16D-06 Cycle 10 Pass 1 IDiag 1: E= -250.558998953596 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.558998953596 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 7.06D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.282D-03 0.310D-03 0.807D-02 0.925D-02-0.221D-01 Coeff-Com: -0.739D-01-0.113D+00 0.206D+00 0.985D+00 Coeff: -0.956D-04 0.282D-03 0.310D-03 0.807D-02 0.925D-02-0.221D-01 Coeff: -0.739D-01-0.113D+00 0.206D+00 0.985D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=5.79D-07 DE=-2.39D-12 OVMax= 1.03D-06 Cycle 11 Pass 1 IDiag 1: E= -250.558998953598 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.558998953598 IErMin=11 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 7.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-04-0.472D-03-0.465D-03 0.406D-03 0.412D-02 0.548D-02 Coeff-Com: -0.163D-01-0.561D-01-0.168D+00 0.987D-01 0.113D+01 Coeff: 0.239D-04-0.472D-03-0.465D-03 0.406D-03 0.412D-02 0.548D-02 Coeff: -0.163D-01-0.561D-01-0.168D+00 0.987D-01 0.113D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.83D-07 DE=-1.48D-12 OVMax= 5.22D-07 Cycle 12 Pass 1 IDiag 1: E= -250.558998953599 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.558998953599 IErMin=12 ErrMin= 1.46D-08 ErrMax= 1.46D-08 EMaxC= 1.00D-01 BMatC= 3.56D-14 BMatP= 1.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-04-0.258D-03-0.282D-03-0.104D-02 0.393D-03 0.567D-02 Coeff-Com: 0.327D-02-0.518D-02-0.109D+00-0.906D-01 0.490D+00 0.707D+00 Coeff: 0.263D-04-0.258D-03-0.282D-03-0.104D-02 0.393D-03 0.567D-02 Coeff: 0.327D-02-0.518D-02-0.109D+00-0.906D-01 0.490D+00 0.707D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=1.01D-07 DE=-6.25D-13 OVMax= 1.54D-07 SCF Done: E(UB+HF-LYP) = -250.558998954 A.U. after 12 cycles Convg = 0.3531D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489645379170D+02 PE=-1.041630059053D+03 EE= 3.163966307479D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:56:16 2008, MaxMem= 62914560 cpu: 45.8 (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= 1169 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:56:17 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 20:56:18 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 20:56:25 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14618755D+00-4.46819783D-03 5.36961464D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346532 -0.000059598 -0.000574735 2 6 -0.000101184 0.000025707 0.000154798 3 6 0.000037850 0.000001341 -0.000179718 4 6 0.000023994 -0.000018197 0.000183931 5 6 -0.000072174 0.000057386 -0.000664297 6 7 -0.000204564 -0.000006653 0.000965480 7 1 -0.000018257 0.000002094 0.000075260 8 1 -0.000092554 -0.000000406 0.000119357 9 1 -0.000001895 0.000003483 -0.000014455 10 1 0.000004624 -0.000001162 -0.000010262 11 1 0.000035367 -0.000001671 0.000149399 12 1 -0.000057537 0.000017301 0.000106031 13 1 0.000205496 0.000016830 -0.000185436 14 1 -0.000013022 -0.000014638 0.000103035 15 1 -0.000092676 -0.000021817 -0.000228388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965480 RMS 0.000221000 Leave Link 716 at Sun Jun 1 20:56:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467240 RMS 0.000116417 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 6 7 8 9 10 11 12 13 14 Trust test= 1.49D+00 RLast= 2.04D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00230 0.00230 0.00240 0.00598 0.01339 Eigenvalues --- 0.01425 0.01562 0.01681 0.01688 0.01761 Eigenvalues --- 0.01940 0.01961 0.01983 0.03189 0.04177 Eigenvalues --- 0.05056 0.06261 0.14632 0.15977 0.15994 Eigenvalues --- 0.15998 0.16000 0.16185 0.19280 0.21683 Eigenvalues --- 0.21994 0.35146 0.35203 0.35251 0.35275 Eigenvalues --- 0.35553 0.38342 0.38414 0.40300 0.44309 Eigenvalues --- 0.44454 0.49831 0.50181 0.590051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.20944637D-06. Quartic linear search produced a step of 0.94319. Iteration 1 RMS(Cart)= 0.00451335 RMS(Int)= 0.00002510 Iteration 2 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62728 0.00011 0.00001 0.00014 0.00015 2.62743 R2 2.66193 -0.00033 0.00170 -0.00046 0.00124 2.66316 R3 2.06512 -0.00002 -0.00005 -0.00002 -0.00007 2.06505 R4 5.35142 0.00005 0.00155 0.00065 0.00220 5.35362 R5 2.73246 0.00001 -0.00137 0.00000 -0.00137 2.73109 R6 2.06588 0.00000 -0.00004 -0.00002 -0.00006 2.06582 R7 2.73249 0.00001 -0.00137 0.00000 -0.00137 2.73112 R8 2.05579 0.00008 -0.00015 0.00009 -0.00006 2.05573 R9 2.62729 0.00011 0.00001 0.00014 0.00015 2.62744 R10 2.06585 0.00000 -0.00004 -0.00002 -0.00006 2.06580 R11 2.66187 -0.00033 0.00171 -0.00045 0.00125 2.66312 R12 2.06515 -0.00002 -0.00006 -0.00002 -0.00008 2.06507 R13 5.35868 0.00005 0.00077 0.00041 0.00118 5.35986 R14 4.49850 -0.00002 -0.00115 -0.00277 -0.00392 4.49458 R15 4.50072 -0.00002 -0.00062 -0.00296 -0.00358 4.49715 R16 1.42377 0.00005 -0.00001 0.00015 0.00014 1.42391 R17 1.42377 0.00005 -0.00003 0.00016 0.00013 1.42390 A1 2.18474 -0.00008 0.00003 -0.00026 -0.00022 2.18452 A2 2.09654 -0.00004 -0.00031 -0.00020 -0.00051 2.09603 A3 2.00190 0.00012 0.00028 0.00046 0.00073 2.00263 A4 1.00628 0.00015 0.00122 0.00174 0.00296 1.00924 A5 2.10500 -0.00007 0.00037 -0.00015 0.00022 2.10522 A6 2.07599 0.00002 -0.00071 0.00003 -0.00068 2.07531 A7 2.10220 0.00005 0.00034 0.00012 0.00045 2.10265 A8 2.00987 0.00004 0.00037 0.00021 0.00058 2.01045 A9 2.13675 -0.00002 -0.00018 -0.00011 -0.00029 2.13646 A10 2.13657 -0.00002 -0.00019 -0.00011 -0.00029 2.13628 A11 2.10488 -0.00007 0.00037 -0.00014 0.00023 2.10511 A12 2.10229 0.00005 0.00034 0.00012 0.00045 2.10275 A13 2.07601 0.00002 -0.00070 0.00002 -0.00068 2.07533 A14 2.18486 -0.00008 0.00004 -0.00026 -0.00022 2.18463 A15 2.09646 -0.00004 -0.00029 -0.00019 -0.00048 2.09598 A16 2.00187 0.00012 0.00025 0.00045 0.00070 2.00257 A17 1.00789 0.00015 0.00074 0.00173 0.00246 1.01035 A18 1.97702 0.00025 -0.00118 0.00059 -0.00058 1.97644 A19 2.67669 -0.00036 0.00092 -0.00207 -0.00116 2.67553 A20 2.67932 -0.00036 0.00035 -0.00211 -0.00176 2.67756 A21 1.05423 -0.00047 0.00042 -0.00344 -0.00301 1.05122 A22 2.39212 0.00023 0.00845 0.00223 0.01067 2.40279 A23 2.91186 0.00015 0.00862 0.00201 0.01064 2.92249 A24 2.39774 0.00021 0.00793 0.00205 0.00998 2.40771 A25 2.91659 0.00013 0.00820 0.00187 0.01007 2.92666 A26 3.10933 -0.00002 -0.00132 -0.00056 -0.00187 3.10746 A27 3.10599 -0.00002 -0.00105 -0.00047 -0.00152 3.10448 D1 0.00041 -0.00001 0.00010 0.00001 0.00010 0.00051 D2 -3.14154 -0.00001 0.00003 0.00002 0.00004 -3.14150 D3 -3.14083 0.00001 0.00005 -0.00006 -0.00001 -3.14084 D4 0.00041 0.00001 -0.00002 -0.00005 -0.00007 0.00034 D5 -3.10838 0.00003 0.00178 0.00102 0.00283 -3.10555 D6 0.01187 0.00002 0.00084 0.00066 0.00153 0.01340 D7 -0.00026 0.00001 -0.00004 0.00000 -0.00004 -0.00029 D8 3.06102 0.00002 -0.00276 -0.00090 -0.00365 3.05738 D9 3.14100 -0.00001 0.00001 0.00007 0.00007 3.14107 D10 -0.08091 0.00000 -0.00271 -0.00084 -0.00354 -0.08445 D11 0.02864 0.00002 0.00139 0.00094 0.00233 0.03097 D12 -0.00017 0.00001 -0.00004 -0.00001 -0.00005 -0.00022 D13 -3.14155 0.00001 -0.00005 -0.00001 -0.00005 3.14159 D14 -3.14141 0.00001 0.00003 -0.00002 0.00002 -3.14139 D15 0.00041 0.00001 0.00002 -0.00002 0.00001 0.00042 D16 -0.00016 0.00001 -0.00006 -0.00001 -0.00007 -0.00023 D17 -3.14135 0.00001 0.00002 -0.00001 0.00001 -3.14134 D18 3.14121 0.00001 -0.00005 -0.00001 -0.00006 3.14115 D19 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00004 D20 0.00032 -0.00001 0.00013 0.00002 0.00014 0.00046 D21 -3.14084 0.00001 0.00001 -0.00006 -0.00005 -3.14089 D22 3.14152 -0.00001 0.00005 0.00003 0.00006 3.14158 D23 0.00036 0.00001 -0.00007 -0.00006 -0.00013 0.00023 D24 -3.10587 0.00003 0.00145 0.00100 0.00248 -3.10339 D25 0.01215 0.00002 0.00068 0.00068 0.00139 0.01354 D26 -0.00011 0.00000 -0.00007 -0.00002 -0.00009 -0.00020 D27 3.06811 0.00001 -0.00327 -0.00109 -0.00434 3.06377 D28 3.14107 -0.00001 0.00004 0.00006 0.00009 3.14117 D29 -0.07389 0.00000 -0.00315 -0.00101 -0.00416 -0.07805 D30 0.03061 0.00002 0.00113 0.00092 0.00205 0.03266 D31 -3.09186 0.00001 0.00221 0.00161 0.00380 -3.08805 D32 3.06563 -0.00003 -0.00276 -0.00050 -0.00327 3.06236 D33 -3.09061 0.00001 0.00153 0.00164 0.00316 -3.08746 D34 3.06265 -0.00003 -0.00318 -0.00036 -0.00354 3.05911 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.023052 0.001800 NO RMS Displacement 0.004515 0.001200 NO Predicted change in Energy=-5.500226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:56:27 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 0.507008 -0.026636 -0.493898 2 6 0 0.175609 -0.028437 0.856406 3 6 0 1.207624 0.001920 1.867697 4 6 0 2.561854 0.032778 1.363868 5 6 0 2.808437 0.031863 -0.004473 6 7 0 1.819012 0.002832 -1.007576 7 1 0 0.981449 0.001373 2.931769 8 1 0 -0.280337 -0.049015 -1.251362 9 1 0 -0.879455 -0.052817 1.141543 10 1 0 3.409645 0.056786 2.053579 11 1 0 3.835857 0.054665 -0.376061 12 1 0 1.079012 0.056300 -3.267327 13 1 0 0.694604 0.066687 -3.915314 14 1 0 3.412219 -0.056652 -2.774364 15 1 0 4.024416 -0.068264 -3.213497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390378 0.000000 3 C 2.463495 1.445229 0.000000 4 C 2.770779 2.440375 1.445246 0.000000 5 C 2.353621 2.770656 2.463436 1.390382 0.000000 6 N 1.409286 2.485193 2.939556 2.485249 1.409262 7 H 3.458479 2.226522 1.087844 2.226427 3.458371 8 H 1.092779 2.156617 3.456176 3.863182 3.331936 9 H 2.144210 1.093187 2.210474 3.449546 3.862780 10 H 3.862888 3.449562 2.210534 1.093173 2.144214 11 H 3.331925 3.863069 3.456131 2.156599 1.092790 12 H 2.833015 4.222380 5.136922 4.862854 3.692929 13 H 3.427825 4.800804 5.806083 5.599780 4.445692 14 H 3.693463 4.864045 5.139299 4.225646 2.836315 15 H 4.446359 5.601697 5.810144 4.806409 3.433142 6 7 8 9 10 6 N 0.000000 7 H 4.027401 0.000000 8 H 2.114093 4.369580 0.000000 9 H 3.450150 2.582791 2.466769 0.000000 10 H 3.450173 2.582716 4.954776 4.386366 0.000000 11 H 2.114039 4.369465 4.209508 4.954679 2.466742 12 H 2.378431 6.200107 2.433729 4.825519 5.808949 13 H 3.118222 6.853400 2.839108 5.297522 6.557380 14 H 2.379787 6.202577 3.994316 5.809717 4.829276 15 H 3.120087 6.857754 4.730882 6.558549 5.304307 11 12 13 14 15 11 H 0.000000 12 H 3.994949 0.000000 13 H 4.732222 0.753502 0.000000 14 H 2.437974 2.387389 2.949985 0.000000 15 H 2.846350 2.948528 3.405644 0.753497 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2473548 3.4199209 2.0711014 Leave Link 202 at Sun Jun 1 20:56:29 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7076900088 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 20:56:30 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= 1169 LenP2D= 5980. 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 20:56:32 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:56:33 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. of initial guess= 0.7612 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= -250.811177575213 Leave Link 401 at Sun Jun 1 20:56:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558994987813 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558994987813 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 4.73D-06 BMatP= 4.73D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=3.54D-04 OVMax= 6.06D-04 Cycle 2 Pass 0 IDiag 1: E= -250.558997826259 Delta-E= -0.000002838446 Rises=F Damp=F DIIS: error= 9.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558997826259 IErMin= 2 ErrMin= 9.60D-05 ErrMax= 9.60D-05 EMaxC= 1.00D-01 BMatC= 5.75D-07 BMatP= 4.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.883D+00 Coeff: 0.117D+00 0.883D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=4.55D-04 DE=-2.84D-06 OVMax= 7.91D-04 Cycle 3 Pass 0 IDiag 1: E= -250.558997479817 Delta-E= 0.000000346442 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.558997826259 IErMin= 2 ErrMin= 9.60D-05 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 5.75D-07 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01 Coeff-Com: -0.466D-01 0.673D+00 0.374D+00 Coeff-En: 0.000D+00 0.698D+00 0.302D+00 Coeff: -0.213D-01 0.687D+00 0.335D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.73D-04 DE= 3.46D-07 OVMax= 3.48D-04 Cycle 4 Pass 0 IDiag 1: E= -250.558998036676 Delta-E= -0.000000556859 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.558998036676 IErMin= 4 ErrMin= 8.65D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 5.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.235D+00 0.110D+00 0.678D+00 Coeff: -0.226D-01 0.235D+00 0.110D+00 0.678D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=5.70D-05 DE=-5.57D-07 OVMax= 6.07D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.559006947147 Delta-E= -0.000008910471 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559006947147 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=5.70D-05 DE=-8.91D-06 OVMax= 1.72D-04 Cycle 6 Pass 1 IDiag 1: E= -250.559006991786 Delta-E= -0.000000044639 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559006991786 IErMin= 2 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00 0.862D+00 Coeff: 0.138D+00 0.862D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.69D-05 DE=-4.46D-08 OVMax= 3.67D-05 Cycle 7 Pass 1 IDiag 1: E= -250.559006992013 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559006992013 IErMin= 2 ErrMin= 5.18D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 9.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-01 0.533D+00 0.514D+00 Coeff: -0.474D-01 0.533D+00 0.514D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.91D-05 DE=-2.27D-10 OVMax= 5.01D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559006995188 Delta-E= -0.000000003175 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559006995188 IErMin= 4 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 9.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.228D+00 0.271D+00 0.527D+00 Coeff: -0.259D-01 0.228D+00 0.271D+00 0.527D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=5.11D-06 DE=-3.18D-09 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559006995341 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559006995341 IErMin= 5 ErrMin= 9.72D-07 ErrMax= 9.72D-07 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.455D-01 0.152D-01 0.187D+00 0.842D+00 Coeff: 0.109D-02-0.455D-01 0.152D-01 0.187D+00 0.842D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=8.17D-06 DE=-1.53D-10 OVMax= 2.04D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559006995431 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559006995431 IErMin= 6 ErrMin= 9.14D-07 ErrMax= 9.14D-07 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.863D-02-0.110D+00-0.630D-01-0.666D-01 0.701D+00 0.530D+00 Coeff: 0.863D-02-0.110D+00-0.630D-01-0.666D-01 0.701D+00 0.530D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.96D-06 DE=-9.03D-11 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559006995489 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559006995489 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.581D-02-0.161D-02-0.162D+00-0.141D+00 0.158D+00 Coeff-Com: 0.115D+01 Coeff: 0.141D-02-0.581D-02-0.161D-02-0.162D+00-0.141D+00 0.158D+00 Coeff: 0.115D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=5.09D-06 DE=-5.74D-11 OVMax= 1.63D-05 Cycle 12 Pass 1 IDiag 1: E= -250.559006995521 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559006995521 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.360D-01 0.299D-01-0.505D-01-0.246D+00-0.923D-01 Coeff-Com: 0.388D+00 0.938D+00 Coeff: -0.248D-02 0.360D-01 0.299D-01-0.505D-01-0.246D+00-0.923D-01 Coeff: 0.388D+00 0.938D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.57D-06 DE=-3.25D-11 OVMax= 8.40D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559006995531 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559006995531 IErMin= 9 ErrMin= 9.90D-08 ErrMax= 9.90D-08 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.204D-01 0.196D-01 0.455D-01-0.469D-01-0.978D-01 Coeff-Com: -0.386D+00 0.492D+00 0.955D+00 Coeff: -0.199D-02 0.204D-01 0.196D-01 0.455D-01-0.469D-01-0.978D-01 Coeff: -0.386D+00 0.492D+00 0.955D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.64D-06 DE=-9.95D-12 OVMax= 5.98D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559006995535 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559006995535 IErMin=10 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-03-0.410D-02-0.120D-02 0.183D-01 0.419D-01 0.160D-01 Coeff-Com: -0.182D+00-0.110D+00 0.171D+00 0.105D+01 Coeff: 0.159D-03-0.410D-02-0.120D-02 0.183D-01 0.419D-01 0.160D-01 Coeff: -0.182D+00-0.110D+00 0.171D+00 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=7.59D-07 DE=-3.92D-12 OVMax= 2.46D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559006995535 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.559006995535 IErMin=11 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 4.12D-14 BMatP= 1.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-03-0.400D-02-0.214D-02 0.288D-02 0.259D-01 0.209D-01 Coeff-Com: -0.401D-01-0.109D+00-0.345D-01 0.494D+00 0.646D+00 Coeff: 0.271D-03-0.400D-02-0.214D-02 0.288D-02 0.259D-01 0.209D-01 Coeff: -0.401D-01-0.109D+00-0.345D-01 0.494D+00 0.646D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=1.43D-07 DE= 0.00D+00 OVMax= 3.72D-07 SCF Done: E(UB+HF-LYP) = -250.559006996 A.U. after 15 cycles Convg = 0.7553D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489648597994D+02 PE=-1.041624825639D+03 EE= 3.163932688357D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:57:00 2008, MaxMem= 62914560 cpu: 48.3 (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= 1169 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:57:01 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 20:57:02 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 20:57:09 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14713101D+00-4.32669837D-03 5.42838824D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682428 -0.000064357 -0.000542817 2 6 -0.000369498 0.000023261 -0.000274183 3 6 -0.000070774 0.000001618 0.000329078 4 6 0.000444666 -0.000017797 -0.000098864 5 6 -0.000398024 0.000066938 -0.000773972 6 7 -0.000270919 -0.000007738 0.001299488 7 1 -0.000025874 0.000002049 0.000109730 8 1 -0.000027388 0.000004071 0.000030679 9 1 -0.000014147 0.000003280 0.000042127 10 1 -0.000007434 -0.000000874 0.000046286 11 1 0.000014395 -0.000007318 0.000045814 12 1 -0.000019730 0.000025703 0.000039466 13 1 0.000142540 0.000012986 -0.000126509 14 1 -0.000017623 -0.000023843 0.000024498 15 1 -0.000062619 -0.000017980 -0.000150822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299488 RMS 0.000294787 Leave Link 716 at Sun Jun 1 20:57:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597874 RMS 0.000153624 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 6 7 8 9 10 11 12 13 14 15 Trust test= 1.46D+00 RLast= 2.54D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00228 0.00230 0.00232 0.00502 0.01337 Eigenvalues --- 0.01423 0.01563 0.01680 0.01689 0.01761 Eigenvalues --- 0.01897 0.01950 0.01983 0.02322 0.04145 Eigenvalues --- 0.05042 0.06264 0.13362 0.15974 0.15993 Eigenvalues --- 0.15998 0.16000 0.16257 0.17477 0.21683 Eigenvalues --- 0.21812 0.35146 0.35185 0.35251 0.35276 Eigenvalues --- 0.35573 0.38301 0.38414 0.40299 0.44309 Eigenvalues --- 0.44808 0.49825 0.50168 0.703481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.36941606D-06. Quartic linear search produced a step of 0.85197. Iteration 1 RMS(Cart)= 0.00609596 RMS(Int)= 0.00002994 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62743 0.00008 0.00013 0.00013 0.00026 2.62769 R2 2.66316 -0.00060 0.00106 -0.00097 0.00009 2.66325 R3 2.06505 0.00000 -0.00006 0.00000 -0.00006 2.06499 R4 5.35362 -0.00003 0.00188 0.00212 0.00400 5.35762 R5 2.73109 0.00037 -0.00117 0.00044 -0.00073 2.73035 R6 2.06582 0.00002 -0.00005 -0.00001 -0.00006 2.06577 R7 2.73112 0.00037 -0.00117 0.00043 -0.00074 2.73038 R8 2.05573 0.00011 -0.00005 0.00014 0.00009 2.05582 R9 2.62744 0.00008 0.00013 0.00013 0.00026 2.62770 R10 2.06580 0.00002 -0.00005 -0.00001 -0.00005 2.06574 R11 2.66312 -0.00060 0.00107 -0.00096 0.00011 2.66323 R12 2.06507 0.00000 -0.00007 0.00000 -0.00007 2.06500 R13 5.35986 -0.00002 0.00101 0.00202 0.00303 5.36289 R14 4.49458 0.00005 -0.00334 -0.00048 -0.00382 4.49077 R15 4.49715 0.00005 -0.00305 -0.00066 -0.00371 4.49343 R16 1.42391 0.00004 0.00012 0.00011 0.00023 1.42414 R17 1.42390 0.00004 0.00011 0.00011 0.00022 1.42413 A1 2.18452 0.00005 -0.00019 -0.00025 -0.00043 2.18409 A2 2.09603 -0.00007 -0.00043 -0.00009 -0.00053 2.09550 A3 2.00263 0.00002 0.00062 0.00034 0.00096 2.00359 A4 1.00924 0.00000 0.00252 0.00125 0.00378 1.01302 A5 2.10522 -0.00012 0.00019 -0.00025 -0.00006 2.10516 A6 2.07531 0.00010 -0.00058 0.00026 -0.00032 2.07499 A7 2.10265 0.00002 0.00039 -0.00001 0.00038 2.10304 A8 2.01045 -0.00015 0.00049 0.00008 0.00057 2.01102 A9 2.13646 0.00007 -0.00024 -0.00004 -0.00029 2.13617 A10 2.13628 0.00007 -0.00025 -0.00004 -0.00029 2.13599 A11 2.10511 -0.00011 0.00019 -0.00025 -0.00006 2.10505 A12 2.10275 0.00002 0.00039 -0.00001 0.00038 2.10312 A13 2.07533 0.00010 -0.00058 0.00026 -0.00032 2.07501 A14 2.18463 0.00005 -0.00019 -0.00025 -0.00044 2.18420 A15 2.09598 -0.00007 -0.00041 -0.00009 -0.00050 2.09548 A16 2.00257 0.00002 0.00060 0.00034 0.00094 2.00351 A17 1.01035 0.00001 0.00210 0.00130 0.00340 1.01375 A18 1.97644 0.00028 -0.00050 0.00092 0.00042 1.97685 A19 2.67553 -0.00039 -0.00098 -0.00236 -0.00335 2.67218 A20 2.67756 -0.00039 -0.00150 -0.00233 -0.00384 2.67372 A21 1.05122 -0.00050 -0.00257 -0.00361 -0.00616 1.04506 A22 2.40279 0.00020 0.00909 0.00177 0.01087 2.41366 A23 2.92249 0.00007 0.00906 0.00129 0.01035 2.93284 A24 2.40771 0.00018 0.00850 0.00162 0.01012 2.41783 A25 2.92666 0.00005 0.00858 0.00115 0.00972 2.93638 A26 3.10746 -0.00003 -0.00159 -0.00063 -0.00222 3.10525 A27 3.10448 -0.00003 -0.00129 -0.00056 -0.00185 3.10263 D1 0.00051 -0.00001 0.00009 -0.00001 0.00007 0.00058 D2 -3.14150 -0.00001 0.00004 0.00002 0.00004 -3.14146 D3 -3.14084 0.00001 -0.00001 -0.00007 -0.00007 -3.14091 D4 0.00034 0.00001 -0.00006 -0.00004 -0.00010 0.00024 D5 -3.10555 0.00004 0.00241 0.00104 0.00350 -3.10205 D6 0.01340 0.00002 0.00130 0.00065 0.00199 0.01539 D7 -0.00029 0.00001 -0.00003 0.00001 -0.00002 -0.00032 D8 3.05738 0.00002 -0.00311 -0.00095 -0.00403 3.05334 D9 3.14107 -0.00001 0.00006 0.00007 0.00012 3.14118 D10 -0.08445 0.00000 -0.00302 -0.00089 -0.00389 -0.08834 D11 0.03097 0.00002 0.00198 0.00098 0.00296 0.03393 D12 -0.00022 0.00001 -0.00004 0.00000 -0.00004 -0.00026 D13 3.14159 0.00001 -0.00005 0.00001 -0.00004 3.14155 D14 -3.14139 0.00001 0.00001 -0.00003 -0.00001 -3.14140 D15 0.00042 0.00001 0.00001 -0.00002 -0.00001 0.00041 D16 -0.00023 0.00001 -0.00006 0.00001 -0.00004 -0.00027 D17 -3.14134 0.00001 0.00001 -0.00002 0.00000 -3.14133 D18 3.14115 0.00001 -0.00005 0.00001 -0.00004 3.14110 D19 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00004 D20 0.00046 -0.00001 0.00012 -0.00001 0.00010 0.00056 D21 -3.14089 0.00001 -0.00004 -0.00006 -0.00010 -3.14099 D22 3.14158 -0.00001 0.00005 0.00001 0.00005 -3.14155 D23 0.00023 0.00001 -0.00011 -0.00004 -0.00015 0.00008 D24 -3.10339 0.00004 0.00211 0.00104 0.00319 -3.10021 D25 0.01354 0.00002 0.00119 0.00068 0.00190 0.01544 D26 -0.00020 0.00001 -0.00007 0.00000 -0.00007 -0.00026 D27 3.06377 0.00002 -0.00370 -0.00113 -0.00480 3.05897 D28 3.14117 -0.00001 0.00008 0.00005 0.00012 3.14129 D29 -0.07805 0.00000 -0.00354 -0.00108 -0.00461 -0.08266 D30 0.03266 0.00002 0.00175 0.00097 0.00271 0.03537 D31 -3.08805 0.00002 0.00324 0.00164 0.00488 -3.08317 D32 3.06236 -0.00004 -0.00279 -0.00063 -0.00344 3.05892 D33 -3.08746 0.00001 0.00269 0.00172 0.00441 -3.08304 D34 3.05911 -0.00004 -0.00302 -0.00043 -0.00347 3.05564 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.030931 0.001800 NO RMS Displacement 0.006101 0.001200 NO Predicted change in Energy=-5.387452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:57:11 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 0.506408 -0.028218 -0.492598 2 6 0 0.175417 -0.029986 0.857948 3 6 0 1.207510 0.001994 1.868556 4 6 0 2.561429 0.034334 1.365104 5 6 0 2.808214 0.033195 -0.003340 6 7 0 1.818473 0.002649 -1.006165 7 1 0 0.981435 0.001545 2.932697 8 1 0 -0.281532 -0.051913 -1.249357 9 1 0 -0.879586 -0.055566 1.143093 10 1 0 3.409301 0.059623 2.054624 11 1 0 3.835801 0.057232 -0.374278 12 1 0 1.086561 0.060322 -3.266322 13 1 0 0.710971 0.072308 -3.919574 14 1 0 3.404959 -0.060525 -2.776225 15 1 0 4.011592 -0.073611 -3.223173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390515 0.000000 3 C 2.463231 1.444841 0.000000 4 C 2.770935 2.440163 1.444856 0.000000 5 C 2.354030 2.770817 2.463173 1.390519 0.000000 6 N 1.409333 2.485079 2.938928 2.485137 1.409318 7 H 3.458205 2.226037 1.087890 2.225939 3.458097 8 H 1.092746 2.156390 3.455652 3.863324 3.332616 9 H 2.144111 1.093157 2.210334 3.449341 3.862907 10 H 3.863010 3.449358 2.210391 1.093144 2.144113 11 H 3.332591 3.863211 3.455615 2.156385 1.092753 12 H 2.835130 4.224683 5.136634 4.860660 3.689428 13 H 3.434547 4.808534 5.809814 5.599415 4.442617 14 H 3.690203 4.861901 5.138743 4.227428 2.837918 15 H 4.443469 5.601222 5.813286 4.813201 3.439018 6 7 8 9 10 6 N 0.000000 7 H 4.026818 0.000000 8 H 2.114744 4.368926 0.000000 9 H 3.449959 2.582506 2.466069 0.000000 10 H 3.449987 2.582425 4.954895 4.386195 0.000000 11 H 2.114681 4.368820 4.210714 4.954797 2.466064 12 H 2.376412 6.200189 2.439760 4.829297 5.805824 13 H 3.117589 6.857971 2.851412 5.308184 6.555317 14 H 2.377822 6.202347 3.990190 5.806755 4.832345 15 H 3.119408 6.861649 4.725181 6.556540 5.313722 11 12 13 14 15 11 H 0.000000 12 H 3.990270 0.000000 13 H 4.725877 0.753624 0.000000 14 H 2.443121 2.372713 2.929584 0.000000 15 H 2.857310 2.928413 3.376442 0.753616 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2541907 3.4167288 2.0710742 Leave Link 202 at Sun Jun 1 20:57:13 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7150820068 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 20:57:15 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= 1169 LenP2D= 5980. 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 20:57:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:57:18 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. of initial guess= 0.7612 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= -250.811190583841 Leave Link 401 at Sun Jun 1 20:57:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559002349081 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559002349081 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 4.43D-06 BMatP= 4.43D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=4.06D-04 OVMax= 6.79D-04 Cycle 2 Pass 0 IDiag 1: E= -250.559005340710 Delta-E= -0.000002991629 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559005340710 IErMin= 2 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 4.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.45D-04 DE=-2.99D-06 OVMax= 1.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.559014631110 Delta-E= -0.000009290399 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559014631110 IErMin= 1 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.97D-06 MaxDP=1.45D-04 DE=-9.29D-06 OVMax= 2.28D-04 Cycle 4 Pass 1 IDiag 1: E= -250.559014568844 Delta-E= 0.000000062265 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.559014631110 IErMin= 1 ErrMin= 3.32D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 2.92D-07 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= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.50D-04 DE= 6.23D-08 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: E= -250.559014733290 Delta-E= -0.000000164446 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559014733290 IErMin= 3 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00 0.145D+00 0.696D+00 Coeff: 0.158D+00 0.145D+00 0.696D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.65D-05 DE=-1.64D-07 OVMax= 7.88D-05 Cycle 6 Pass 1 IDiag 1: E= -250.559014732756 Delta-E= 0.000000000535 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.559014733290 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.191D-01 0.554D+00 0.448D+00 Coeff: -0.208D-01 0.191D-01 0.554D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.02D-05 DE= 5.35D-10 OVMax= 3.70D-05 Cycle 7 Pass 1 IDiag 1: E= -250.559014737214 Delta-E= -0.000000004458 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559014737214 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-01 0.243D-02 0.243D+00 0.216D+00 0.557D+00 Coeff: -0.187D-01 0.243D-02 0.243D+00 0.216D+00 0.557D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=6.71D-06 DE=-4.46D-09 OVMax= 1.19D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559014737334 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559014737334 IErMin= 6 ErrMin= 5.75D-07 ErrMax= 5.75D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02-0.952D-03-0.170D-01-0.184D-01 0.164D+00 0.874D+00 Coeff: -0.118D-02-0.952D-03-0.170D-01-0.184D-01 0.164D+00 0.874D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.19D-06 DE=-1.20D-10 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559014737385 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559014737385 IErMin= 7 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 9.82D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-02 0.107D-03-0.674D-01-0.654D-01-0.859D-01 0.227D+00 Coeff-Com: 0.986D+00 Coeff: 0.471D-02 0.107D-03-0.674D-01-0.654D-01-0.859D-01 0.227D+00 Coeff: 0.986D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.15D-06 DE=-5.14D-11 OVMax= 1.34D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559014737415 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559014737415 IErMin= 8 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 9.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02 0.608D-03-0.173D-01-0.187D-01-0.786D-01-0.217D+00 Coeff-Com: 0.347D+00 0.983D+00 Coeff: 0.193D-02 0.608D-03-0.173D-01-0.187D-01-0.786D-01-0.217D+00 Coeff: 0.347D+00 0.983D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=3.20D-06 DE=-3.02D-11 OVMax= 1.05D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559014737426 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559014737426 IErMin= 9 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 3.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.242D-03 0.390D-01 0.357D-01 0.434D-01-0.158D+00 Coeff-Com: -0.534D+00 0.273D+00 0.130D+01 Coeff: -0.237D-02 0.242D-03 0.390D-01 0.357D-01 0.434D-01-0.158D+00 Coeff: -0.534D+00 0.273D+00 0.130D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=2.71D-06 DE=-1.06D-11 OVMax= 9.28D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559014737433 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559014737433 IErMin=10 ErrMin= 4.35D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-03-0.198D-04 0.783D-02 0.877D-02 0.180D-01 0.332D-01 Coeff-Com: -0.110D+00-0.111D+00 0.128D+00 0.103D+01 Coeff: -0.646D-03-0.198D-04 0.783D-02 0.877D-02 0.180D-01 0.332D-01 Coeff: -0.110D+00-0.111D+00 0.128D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=4.89D-07 DE=-6.71D-12 OVMax= 1.46D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559014737434 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559014737434 IErMin=11 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.723D-04-0.454D-02-0.294D-02-0.678D-03 0.558D-01 Coeff-Com: 0.464D-01-0.139D+00-0.229D+00 0.684D+00 0.589D+00 Coeff: 0.178D-03-0.723D-04-0.454D-02-0.294D-02-0.678D-03 0.558D-01 Coeff: 0.464D-01-0.139D+00-0.229D+00 0.684D+00 0.589D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.00D-07 DE=-1.71D-12 OVMax= 9.95D-07 Cycle 14 Pass 1 IDiag 1: E= -250.559014737436 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.33D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.559014737436 IErMin=12 ErrMin= 7.33D-09 ErrMax= 7.33D-09 EMaxC= 1.00D-01 BMatC= 3.76D-15 BMatP= 1.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-03-0.521D-05-0.233D-02-0.233D-02-0.364D-02 0.509D-02 Coeff-Com: 0.322D-01-0.141D-02-0.755D-01-0.757D-01 0.632D-01 0.106D+01 Coeff: 0.158D-03-0.521D-05-0.233D-02-0.233D-02-0.364D-02 0.509D-02 Coeff: 0.322D-01-0.141D-02-0.755D-01-0.757D-01 0.632D-01 0.106D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.53D-09 MaxDP=1.26D-07 DE=-1.36D-12 OVMax= 3.30D-07 SCF Done: E(UB+HF-LYP) = -250.559014737 A.U. after 14 cycles Convg = 0.6533D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489655932390D+02 PE=-1.041638540940D+03 EE= 3.163988509566D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:57:45 2008, MaxMem= 62914560 cpu: 48.9 (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= 1169 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:57:46 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 20:57:48 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 20:57:54 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14776322D+00-4.18588815D-03 5.46810774D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736224 -0.000075541 -0.000287946 2 6 -0.000480194 0.000022282 -0.000598909 3 6 -0.000152949 0.000001977 0.000713948 4 6 0.000679353 -0.000018482 -0.000350828 5 6 -0.000557472 0.000081372 -0.000564190 6 7 -0.000234282 -0.000008293 0.001147504 7 1 -0.000022429 0.000002037 0.000093069 8 1 0.000035472 0.000010683 -0.000060224 9 1 -0.000021128 0.000003343 0.000081771 10 1 -0.000017276 -0.000000789 0.000085274 11 1 -0.000004282 -0.000014515 -0.000059862 12 1 -0.000021718 0.000037528 -0.000044097 13 1 0.000086067 0.000007758 -0.000045598 14 1 0.000022302 -0.000036981 -0.000053601 15 1 -0.000047689 -0.000012379 -0.000056310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147504 RMS 0.000312777 Leave Link 716 at Sun Jun 1 20:57:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624627 RMS 0.000166829 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 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.44D+00 RLast= 2.77D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00229 0.00230 0.00246 0.00424 0.01336 Eigenvalues --- 0.01414 0.01564 0.01676 0.01691 0.01760 Eigenvalues --- 0.01787 0.01948 0.01983 0.02184 0.04203 Eigenvalues --- 0.05028 0.06273 0.12089 0.15972 0.15993 Eigenvalues --- 0.15998 0.16000 0.16280 0.16801 0.21683 Eigenvalues --- 0.21771 0.35146 0.35162 0.35251 0.35276 Eigenvalues --- 0.35588 0.38238 0.38413 0.40300 0.44309 Eigenvalues --- 0.44626 0.48896 0.50150 0.652991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.14494313D-06. Quartic linear search produced a step of 0.77323. Iteration 1 RMS(Cart)= 0.00584268 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 0.00002 0.00020 0.00003 0.00023 2.62793 R2 2.66325 -0.00062 0.00007 -0.00110 -0.00103 2.66222 R3 2.06499 0.00002 -0.00005 0.00003 -0.00001 2.06498 R4 5.35762 -0.00006 0.00309 0.00473 0.00782 5.36544 R5 2.73035 0.00058 -0.00057 0.00081 0.00024 2.73059 R6 2.06577 0.00004 -0.00004 0.00002 -0.00002 2.06575 R7 2.73038 0.00058 -0.00057 0.00081 0.00024 2.73062 R8 2.05582 0.00010 0.00007 0.00011 0.00018 2.05599 R9 2.62770 0.00002 0.00020 0.00003 0.00023 2.62793 R10 2.06574 0.00004 -0.00004 0.00002 -0.00002 2.06572 R11 2.66323 -0.00062 0.00008 -0.00110 -0.00102 2.66220 R12 2.06500 0.00002 -0.00005 0.00004 -0.00002 2.06499 R13 5.36289 -0.00005 0.00234 0.00487 0.00721 5.37010 R14 4.49077 0.00009 -0.00295 0.00443 0.00148 4.49225 R15 4.49343 0.00009 -0.00287 0.00435 0.00148 4.49492 R16 1.42414 0.00000 0.00018 -0.00004 0.00014 1.42428 R17 1.42413 -0.00001 0.00017 -0.00004 0.00013 1.42426 A1 2.18409 0.00015 -0.00033 -0.00006 -0.00039 2.18370 A2 2.09550 -0.00006 -0.00041 0.00009 -0.00033 2.09518 A3 2.00359 -0.00008 0.00074 -0.00002 0.00072 2.00431 A4 1.01302 -0.00012 0.00292 -0.00010 0.00283 1.01585 A5 2.10516 -0.00011 -0.00005 -0.00025 -0.00030 2.10486 A6 2.07499 0.00013 -0.00025 0.00043 0.00018 2.07518 A7 2.10304 -0.00002 0.00030 -0.00018 0.00012 2.10315 A8 2.01102 -0.00028 0.00044 -0.00018 0.00027 2.01129 A9 2.13617 0.00014 -0.00022 0.00009 -0.00013 2.13604 A10 2.13599 0.00014 -0.00022 0.00009 -0.00013 2.13586 A11 2.10505 -0.00011 -0.00004 -0.00025 -0.00029 2.10476 A12 2.10312 -0.00002 0.00029 -0.00018 0.00011 2.10324 A13 2.07501 0.00013 -0.00025 0.00043 0.00018 2.07519 A14 2.18420 0.00014 -0.00034 -0.00007 -0.00040 2.18379 A15 2.09548 -0.00007 -0.00039 0.00008 -0.00031 2.09517 A16 2.00351 -0.00008 0.00073 -0.00001 0.00071 2.00422 A17 1.01375 -0.00011 0.00263 -0.00002 0.00261 1.01636 A18 1.97685 0.00021 0.00032 0.00081 0.00112 1.97797 A19 2.67218 -0.00031 -0.00259 -0.00160 -0.00420 2.66799 A20 2.67372 -0.00030 -0.00297 -0.00151 -0.00449 2.66923 A21 1.04506 -0.00039 -0.00476 -0.00216 -0.00691 1.03815 A22 2.41366 0.00013 0.00840 0.00059 0.00900 2.42266 A23 2.93284 0.00000 0.00800 -0.00017 0.00783 2.94067 A24 2.41783 0.00012 0.00782 0.00051 0.00833 2.42616 A25 2.93638 -0.00001 0.00752 -0.00027 0.00724 2.94362 A26 3.10525 -0.00003 -0.00171 -0.00057 -0.00228 3.10296 A27 3.10263 -0.00003 -0.00143 -0.00054 -0.00197 3.10066 D1 0.00058 -0.00002 0.00006 -0.00004 0.00001 0.00060 D2 -3.14146 -0.00001 0.00003 0.00001 0.00003 -3.14143 D3 -3.14091 0.00001 -0.00006 -0.00006 -0.00011 -3.14102 D4 0.00024 0.00001 -0.00008 -0.00002 -0.00010 0.00014 D5 -3.10205 0.00003 0.00271 0.00069 0.00345 -3.09860 D6 0.01539 0.00001 0.00154 0.00036 0.00193 0.01732 D7 -0.00032 0.00001 -0.00002 0.00002 0.00000 -0.00032 D8 3.05334 0.00001 -0.00312 -0.00084 -0.00392 3.04942 D9 3.14118 -0.00001 0.00009 0.00004 0.00012 3.14130 D10 -0.08834 -0.00001 -0.00301 -0.00082 -0.00381 -0.09215 D11 0.03393 0.00002 0.00229 0.00068 0.00297 0.03690 D12 -0.00026 0.00001 -0.00003 0.00002 -0.00001 -0.00027 D13 3.14155 0.00001 -0.00003 0.00002 0.00000 3.14155 D14 -3.14140 0.00000 0.00000 -0.00003 -0.00002 -3.14142 D15 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D16 -0.00027 0.00001 -0.00003 0.00003 0.00000 -0.00028 D17 -3.14133 0.00000 0.00000 -0.00002 -0.00001 -3.14134 D18 3.14110 0.00001 -0.00003 0.00002 -0.00001 3.14109 D19 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 D20 0.00056 -0.00001 0.00008 -0.00006 0.00002 0.00058 D21 -3.14099 0.00001 -0.00008 -0.00004 -0.00011 -3.14110 D22 -3.14155 -0.00001 0.00004 -0.00001 0.00002 -3.14153 D23 0.00008 0.00001 -0.00011 0.00000 -0.00011 -0.00002 D24 -3.10021 0.00003 0.00246 0.00070 0.00320 -3.09700 D25 0.01544 0.00001 0.00147 0.00039 0.00188 0.01732 D26 -0.00026 0.00001 -0.00005 0.00003 -0.00001 -0.00028 D27 3.05897 0.00001 -0.00371 -0.00095 -0.00462 3.05435 D28 3.14129 -0.00001 0.00010 0.00002 0.00011 3.14140 D29 -0.08266 -0.00001 -0.00356 -0.00096 -0.00450 -0.08716 D30 0.03537 0.00002 0.00210 0.00067 0.00277 0.03814 D31 -3.08317 0.00002 0.00377 0.00104 0.00482 -3.07835 D32 3.05892 -0.00004 -0.00266 -0.00086 -0.00354 3.05538 D33 -3.08304 0.00002 0.00341 0.00113 0.00456 -3.07849 D34 3.05564 -0.00003 -0.00268 -0.00067 -0.00338 3.05225 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.027859 0.001800 NO RMS Displacement 0.005849 0.001200 NO Predicted change in Energy=-4.473484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:57:56 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 0.506023 -0.029813 -0.490934 2 6 0 0.174868 -0.031544 0.859699 3 6 0 1.207210 0.002060 1.870180 4 6 0 2.561242 0.035903 1.366766 5 6 0 2.807745 0.034588 -0.001853 6 7 0 1.817794 0.002493 -1.003663 7 1 0 0.981184 0.001691 2.934428 8 1 0 -0.282048 -0.054845 -1.247503 9 1 0 -0.880067 -0.058350 1.144935 10 1 0 3.409102 0.062481 2.056235 11 1 0 3.835322 0.059870 -0.372710 12 1 0 1.093836 0.064491 -3.267089 13 1 0 0.725714 0.078028 -3.924630 14 1 0 3.398589 -0.064560 -2.779718 15 1 0 4.000440 -0.079108 -3.233154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390638 0.000000 3 C 2.463238 1.444968 0.000000 4 C 2.771154 2.440583 1.444982 0.000000 5 C 2.353991 2.771044 2.463185 1.390642 0.000000 6 N 1.408787 2.484448 2.937991 2.484505 1.408778 7 H 3.458305 2.226151 1.087985 2.226054 3.458201 8 H 1.092739 2.156296 3.455586 3.863539 3.332636 9 H 2.144325 1.093146 2.210511 3.449739 3.863123 10 H 3.863218 3.449754 2.210564 1.093133 2.144326 11 H 3.332604 3.863432 3.455556 2.156301 1.092743 12 H 2.839270 4.228960 5.138899 4.860731 3.687837 13 H 3.442406 4.817181 5.815275 5.600876 4.441274 14 H 3.688723 4.861977 5.140830 4.231380 2.841735 15 H 4.442202 5.602563 5.818311 4.821181 3.446266 6 7 8 9 10 6 N 0.000000 7 H 4.025975 0.000000 8 H 2.114730 4.368924 0.000000 9 H 3.449440 2.582662 2.466049 0.000000 10 H 3.449469 2.582577 4.955102 4.386575 0.000000 11 H 2.114666 4.368827 4.210838 4.955009 2.466059 12 H 2.377194 6.202857 2.446636 4.835012 5.805018 13 H 3.119357 6.864238 2.863607 5.319551 6.555269 14 H 2.378608 6.204812 3.986837 5.806018 4.837633 15 H 3.121094 6.867423 4.720499 6.556482 5.324224 11 12 13 14 15 11 H 0.000000 12 H 3.986626 0.000000 13 H 4.720818 0.753696 0.000000 14 H 2.449470 2.359252 2.911256 0.000000 15 H 2.868574 2.910347 3.350622 0.753685 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2600005 3.4126680 2.0705707 Leave Link 202 at Sun Jun 1 20:57:58 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7140593966 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 20:58:00 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= 1169 LenP2D= 5978. 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 20:58:01 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:58:02 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. of initial guess= 0.7612 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= -250.811189076147 Leave Link 401 at Sun Jun 1 20:58:04 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559007681473 DIIS: error= 1.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559007681473 IErMin= 1 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 4.90D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=4.30D-04 OVMax= 7.00D-04 Cycle 2 Pass 0 IDiag 1: E= -250.559010818186 Delta-E= -0.000003136714 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559010818186 IErMin= 2 ErrMin= 7.78D-05 ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-01 0.906D+00 Coeff: 0.936D-01 0.906D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=4.32D-04 DE=-3.14D-06 OVMax= 6.31D-04 Cycle 3 Pass 0 IDiag 1: E= -250.559010431990 Delta-E= 0.000000386196 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559010818186 IErMin= 2 ErrMin= 7.78D-05 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 5.78D-07 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: -0.590D-01 0.691D+00 0.368D+00 Coeff-En: 0.000D+00 0.722D+00 0.278D+00 Coeff: -0.267D-01 0.708D+00 0.319D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.19D-04 DE= 3.86D-07 OVMax= 3.55D-04 Cycle 4 Pass 0 IDiag 1: E= -250.559011000052 Delta-E= -0.000000568062 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559011000052 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.181D+00 0.472D-01 0.793D+00 Coeff: -0.212D-01 0.181D+00 0.472D-01 0.793D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.95D-05 DE=-5.68D-07 OVMax= 4.58D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.559020894129 Delta-E= -0.000009894078 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559020894129 IErMin= 1 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.95D-05 DE=-9.89D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: E= -250.559020938307 Delta-E= -0.000000044178 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559020938307 IErMin= 2 ErrMin= 6.28D-06 ErrMax= 6.28D-06 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D+00 0.863D+00 Coeff: 0.137D+00 0.863D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=4.30D-05 DE=-4.42D-08 OVMax= 5.03D-05 Cycle 7 Pass 1 IDiag 1: E= -250.559020937016 Delta-E= 0.000000001290 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559020938307 IErMin= 2 ErrMin= 6.28D-06 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-01 0.579D+00 0.461D+00 Coeff: -0.400D-01 0.579D+00 0.461D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.34D-05 DE= 1.29D-09 OVMax= 5.15D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559020941374 Delta-E= -0.000000004358 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559020941374 IErMin= 4 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.326D+00 0.305D+00 0.400D+00 Coeff: -0.310D-01 0.326D+00 0.305D+00 0.400D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=9.35D-06 DE=-4.36D-09 OVMax= 1.74D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559020941729 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559020941729 IErMin= 5 ErrMin= 8.75D-07 ErrMax= 8.75D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-02 0.548D-01 0.885D-01 0.233D+00 0.631D+00 Coeff: -0.745D-02 0.548D-01 0.885D-01 0.233D+00 0.631D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=4.51D-06 DE=-3.55D-10 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559020941818 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 6.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559020941818 IErMin= 6 ErrMin= 6.38D-07 ErrMax= 6.38D-07 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-02-0.943D-01-0.503D-01 0.846D-02 0.178D+00 0.951D+00 Coeff: 0.728D-02-0.943D-01-0.503D-01 0.846D-02 0.178D+00 0.951D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=6.57D-06 DE=-8.82D-11 OVMax= 2.03D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559020941887 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559020941887 IErMin= 7 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-04 0.133D-01 0.872D-02-0.573D-01-0.513D+00 0.533D-02 Coeff-Com: 0.154D+01 Coeff: 0.954D-04 0.133D-01 0.872D-02-0.573D-01-0.513D+00 0.533D-02 Coeff: 0.154D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=7.10D-06 DE=-6.91D-11 OVMax= 2.29D-05 Cycle 12 Pass 1 IDiag 1: E= -250.559020941931 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559020941931 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.307D-01 0.239D-01-0.132D-01-0.205D+00-0.200D+00 Coeff-Com: 0.355D+00 0.101D+01 Coeff: -0.216D-02 0.307D-01 0.239D-01-0.132D-01-0.205D+00-0.200D+00 Coeff: 0.355D+00 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.70D-06 DE=-4.42D-11 OVMax= 8.99D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559020941938 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559020941938 IErMin= 9 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.161D-01 0.156D-01 0.145D-01 0.436D-01-0.993D-01 Coeff-Com: -0.305D+00 0.584D+00 0.732D+00 Coeff: -0.154D-02 0.161D-01 0.156D-01 0.145D-01 0.436D-01-0.993D-01 Coeff: -0.305D+00 0.584D+00 0.732D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=9.32D-07 DE=-7.16D-12 OVMax= 2.93D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559020941936 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.559020941938 IErMin=10 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.344D-02-0.914D-03 0.603D-02 0.457D-01 0.292D-01 Coeff-Com: -0.145D+00-0.935D-01 0.151D+00 0.101D+01 Coeff: 0.143D-03-0.344D-02-0.914D-03 0.603D-02 0.457D-01 0.292D-01 Coeff: -0.145D+00-0.935D-01 0.151D+00 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.50D-07 DE= 1.99D-12 OVMax= 1.27D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559020941937 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -250.559020941938 IErMin=11 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 3.09D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.383D-02-0.216D-02 0.753D-03 0.155D-01 0.315D-01 Coeff-Com: -0.228D-01-0.132D+00-0.393D-01 0.451D+00 0.701D+00 Coeff: 0.263D-03-0.383D-02-0.216D-02 0.753D-03 0.155D-01 0.315D-01 Coeff: -0.228D-01-0.132D+00-0.393D-01 0.451D+00 0.701D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=1.04D-07 DE=-1.31D-12 OVMax= 1.94D-07 SCF Done: E(UB+HF-LYP) = -250.559020942 A.U. after 15 cycles Convg = 0.4669D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489662077705D+02 PE=-1.041635541712D+03 EE= 3.163962536030D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:58:29 2008, MaxMem= 62914560 cpu: 48.2 (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= 1169 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:58:33 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 20:58:34 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 20:58:40 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14745588D+00-4.07661080D-03 5.45854630D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492153 -0.000090643 0.000046200 2 6 -0.000386814 0.000023993 -0.000656431 3 6 -0.000167843 0.000002216 0.000782793 4 6 0.000618895 -0.000020681 -0.000441755 5 6 -0.000475679 0.000096635 -0.000159550 6 7 -0.000113900 -0.000007869 0.000594624 7 1 -0.000010441 0.000002065 0.000037291 8 1 0.000067527 0.000016892 -0.000110291 9 1 -0.000019297 0.000003796 0.000084946 10 1 -0.000020155 -0.000001060 0.000087382 11 1 -0.000012658 -0.000020445 -0.000117386 12 1 -0.000040489 0.000048756 -0.000101336 13 1 0.000042525 0.000003153 0.000027519 14 1 0.000066234 -0.000049559 -0.000098888 15 1 -0.000040058 -0.000007251 0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782793 RMS 0.000247887 Leave Link 716 at Sun Jun 1 20:58:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000542039 RMS 0.000130626 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 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.39D+00 RLast= 2.61D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00227 0.00230 0.00247 0.00391 0.01337 Eigenvalues --- 0.01413 0.01564 0.01677 0.01693 0.01760 Eigenvalues --- 0.01821 0.01948 0.01983 0.02351 0.04335 Eigenvalues --- 0.05018 0.06283 0.11544 0.15971 0.15992 Eigenvalues --- 0.15997 0.16000 0.16031 0.16724 0.21683 Eigenvalues --- 0.21818 0.35060 0.35146 0.35251 0.35277 Eigenvalues --- 0.35603 0.37739 0.38413 0.40301 0.40805 Eigenvalues --- 0.44309 0.46239 0.50137 0.538721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.27245215D-06. Quartic linear search produced a step of 0.66406. Iteration 1 RMS(Cart)= 0.00397139 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62793 -0.00005 0.00015 -0.00008 0.00007 2.62800 R2 2.66222 -0.00040 -0.00069 -0.00068 -0.00136 2.66086 R3 2.06498 0.00003 -0.00001 0.00006 0.00005 2.06503 R4 5.36544 -0.00004 0.00519 0.00512 0.01032 5.37576 R5 2.73059 0.00054 0.00016 0.00079 0.00095 2.73154 R6 2.06575 0.00004 -0.00001 0.00004 0.00002 2.06577 R7 2.73062 0.00054 0.00016 0.00079 0.00095 2.73157 R8 2.05599 0.00004 0.00012 0.00002 0.00014 2.05614 R9 2.62793 -0.00005 0.00015 -0.00008 0.00007 2.62800 R10 2.06572 0.00004 -0.00001 0.00004 0.00002 2.06575 R11 2.66220 -0.00041 -0.00068 -0.00068 -0.00136 2.66084 R12 2.06499 0.00003 -0.00001 0.00006 0.00005 2.06503 R13 5.37010 -0.00003 0.00479 0.00545 0.01025 5.38035 R14 4.49225 0.00008 0.00098 0.00690 0.00788 4.50013 R15 4.49492 0.00008 0.00099 0.00702 0.00801 4.50292 R16 1.42428 -0.00004 0.00009 -0.00018 -0.00009 1.42419 R17 1.42426 -0.00005 0.00009 -0.00019 -0.00010 1.42416 A1 2.18370 0.00016 -0.00026 0.00016 -0.00010 2.18360 A2 2.09518 -0.00003 -0.00022 0.00022 0.00001 2.09518 A3 2.00431 -0.00013 0.00048 -0.00038 0.00009 2.00441 A4 1.01585 -0.00016 0.00188 -0.00127 0.00061 1.01646 A5 2.10486 -0.00006 -0.00020 -0.00011 -0.00031 2.10455 A6 2.07518 0.00011 0.00012 0.00039 0.00051 2.07568 A7 2.10315 -0.00005 0.00008 -0.00027 -0.00020 2.10296 A8 2.01129 -0.00028 0.00018 -0.00036 -0.00019 2.01110 A9 2.13604 0.00014 -0.00009 0.00018 0.00009 2.13613 A10 2.13586 0.00014 -0.00009 0.00018 0.00010 2.13595 A11 2.10476 -0.00006 -0.00019 -0.00011 -0.00031 2.10445 A12 2.10324 -0.00005 0.00007 -0.00027 -0.00020 2.10303 A13 2.07519 0.00011 0.00012 0.00039 0.00051 2.07570 A14 2.18379 0.00016 -0.00027 0.00016 -0.00010 2.18369 A15 2.09517 -0.00004 -0.00020 0.00021 0.00001 2.09518 A16 2.00422 -0.00012 0.00047 -0.00037 0.00010 2.00432 A17 1.01636 -0.00015 0.00174 -0.00120 0.00054 1.01690 A18 1.97797 0.00008 0.00074 0.00027 0.00101 1.97898 A19 2.66799 -0.00014 -0.00279 -0.00018 -0.00297 2.66502 A20 2.66923 -0.00013 -0.00298 -0.00008 -0.00306 2.66617 A21 1.03815 -0.00019 -0.00459 0.00014 -0.00443 1.03372 A22 2.42266 0.00006 0.00597 -0.00030 0.00567 2.42833 A23 2.94067 -0.00003 0.00520 -0.00098 0.00422 2.94489 A24 2.42616 0.00005 0.00553 -0.00031 0.00521 2.43137 A25 2.94362 -0.00004 0.00481 -0.00104 0.00377 2.94740 A26 3.10296 -0.00003 -0.00152 -0.00048 -0.00200 3.10097 A27 3.10066 -0.00003 -0.00131 -0.00048 -0.00179 3.09888 D1 0.00060 -0.00002 0.00001 -0.00003 -0.00002 0.00057 D2 -3.14143 -0.00001 0.00002 0.00000 0.00001 -3.14142 D3 -3.14102 0.00000 -0.00007 -0.00002 -0.00009 -3.14111 D4 0.00014 0.00001 -0.00006 0.00001 -0.00005 0.00009 D5 -3.09860 0.00002 0.00229 0.00034 0.00266 -3.09594 D6 0.01732 0.00001 0.00128 0.00006 0.00137 0.01869 D7 -0.00032 0.00001 0.00000 0.00001 0.00001 -0.00031 D8 3.04942 0.00000 -0.00261 -0.00084 -0.00342 3.04600 D9 3.14130 -0.00001 0.00008 0.00000 0.00007 3.14136 D10 -0.09215 -0.00002 -0.00253 -0.00085 -0.00336 -0.09551 D11 0.03690 0.00002 0.00197 0.00035 0.00233 0.03923 D12 -0.00027 0.00001 -0.00001 0.00001 0.00001 -0.00026 D13 3.14155 0.00001 0.00000 0.00002 0.00002 3.14156 D14 -3.14142 0.00000 -0.00002 -0.00002 -0.00003 -3.14145 D15 0.00039 0.00000 -0.00001 -0.00001 -0.00002 0.00037 D16 -0.00028 0.00001 0.00000 0.00003 0.00002 -0.00025 D17 -3.14134 0.00000 -0.00001 -0.00002 -0.00002 -3.14136 D18 3.14109 0.00001 -0.00001 0.00002 0.00001 3.14111 D19 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D20 0.00058 -0.00002 0.00001 -0.00005 -0.00004 0.00054 D21 -3.14110 0.00000 -0.00007 0.00000 -0.00007 -3.14117 D22 -3.14153 -0.00001 0.00001 -0.00001 -0.00001 -3.14154 D23 -0.00002 0.00001 -0.00007 0.00004 -0.00003 -0.00006 D24 -3.09700 0.00002 0.00213 0.00034 0.00249 -3.09451 D25 0.01732 0.00001 0.00125 0.00007 0.00133 0.01865 D26 -0.00028 0.00001 -0.00001 0.00004 0.00003 -0.00025 D27 3.05435 -0.00001 -0.00307 -0.00089 -0.00393 3.05042 D28 3.14140 -0.00001 0.00007 -0.00001 0.00005 3.14145 D29 -0.08716 -0.00002 -0.00299 -0.00094 -0.00391 -0.09107 D30 0.03814 0.00002 0.00184 0.00033 0.00217 0.04031 D31 -3.07835 0.00002 0.00320 0.00044 0.00365 -3.07470 D32 3.05538 -0.00003 -0.00235 -0.00109 -0.00346 3.05192 D33 -3.07849 0.00002 0.00303 0.00045 0.00348 -3.07501 D34 3.05225 -0.00003 -0.00225 -0.00102 -0.00329 3.04896 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.003976 0.001200 NO Predicted change in Energy=-2.855705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:58:43 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 0.505862 -0.031109 -0.489174 2 6 0 0.174186 -0.032814 0.861369 3 6 0 1.206784 0.002108 1.872262 4 6 0 2.561191 0.037183 1.368501 5 6 0 2.807117 0.035756 -0.000261 6 7 0 1.817174 0.002383 -1.001024 7 1 0 0.980768 0.001789 2.936589 8 1 0 -0.281908 -0.057210 -1.246058 9 1 0 -0.880697 -0.060627 1.146751 10 1 0 3.408978 0.064811 2.058039 11 1 0 3.834529 0.062027 -0.371580 12 1 0 1.097201 0.068131 -3.269993 13 1 0 0.733409 0.082832 -3.929859 14 1 0 3.396661 -0.068112 -2.783775 15 1 0 3.995699 -0.083764 -3.240797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390676 0.000000 3 C 2.463489 1.445469 0.000000 4 C 2.771281 2.441285 1.445484 0.000000 5 C 2.353568 2.771179 2.463441 1.390680 0.000000 6 N 1.408066 2.483778 2.937405 2.483831 1.408058 7 H 3.458680 2.226726 1.088060 2.226631 3.458582 8 H 1.092765 2.156355 3.455957 3.863682 3.332076 9 H 2.144684 1.093158 2.210855 3.450410 3.863276 10 H 3.863363 3.450424 2.210905 1.093146 2.144686 11 H 3.332045 3.863582 3.455931 2.156360 1.092768 12 H 2.844729 4.234419 5.143847 4.864140 3.689988 13 H 3.450083 4.825140 5.821959 5.604953 4.443448 14 H 3.690972 4.865456 5.145792 4.236802 2.847157 15 H 4.444453 5.606632 5.824843 4.828879 3.453706 6 7 8 9 10 6 N 0.000000 7 H 4.025464 0.000000 8 H 2.114176 4.369481 0.000000 9 H 3.448973 2.583112 2.466596 0.000000 10 H 3.448999 2.583026 4.955258 4.387196 0.000000 11 H 2.114114 4.369389 4.209986 4.955172 2.466607 12 H 2.381367 6.208028 2.452339 4.841105 5.807947 13 H 3.123955 6.871380 2.872851 5.328967 6.558499 14 H 2.382845 6.209990 3.987049 5.809034 4.843653 15 H 3.125697 6.874389 4.719917 6.559753 5.333290 11 12 13 14 15 11 H 0.000000 12 H 3.986703 0.000000 13 H 4.720035 0.753647 0.000000 14 H 2.455066 2.354248 2.903309 0.000000 15 H 2.877436 2.902622 3.338427 0.753632 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2624783 3.4082071 2.0693909 Leave Link 202 at Sun Jun 1 20:58:45 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.6936394562 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 20:58:51 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= 1169 LenP2D= 5978. 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 20:58:52 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:58:53 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 20:58:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559021862983 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559021862983 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 4.48D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=4.67D-04 OVMax= 5.86D-04 Cycle 2 Pass 1 IDiag 1: E= -250.559024563685 Delta-E= -0.000002700702 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559024563685 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 4.48D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: 0.148D+00 0.852D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.147D+00 0.853D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=4.36D-04 DE=-2.70D-06 OVMax= 7.92D-04 Cycle 3 Pass 1 IDiag 1: E= -250.559024152152 Delta-E= 0.000000411534 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559024563685 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 6.93D-07 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: -0.519D-01 0.670D+00 0.381D+00 Coeff-En: 0.000D+00 0.699D+00 0.301D+00 Coeff: -0.232D-01 0.686D+00 0.337D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.98D-04 DE= 4.12D-07 OVMax= 3.57D-04 Cycle 4 Pass 1 IDiag 1: E= -250.559024790846 Delta-E= -0.000000638694 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559024790846 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.989D-01 0.187D-02 0.913D+00 Coeff: -0.136D-01 0.989D-01 0.187D-02 0.913D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.94D-05 DE=-6.39D-07 OVMax= 6.00D-05 Cycle 5 Pass 1 IDiag 1: E= -250.559024796020 Delta-E= -0.000000005174 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559024796020 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03-0.327D-01-0.506D-01 0.473D+00 0.610D+00 Coeff: -0.448D-03-0.327D-01-0.506D-01 0.473D+00 0.610D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=2.62D-05 DE=-5.17D-09 OVMax= 3.54D-05 Cycle 6 Pass 1 IDiag 1: E= -250.559024797206 Delta-E= -0.000000001185 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559024797206 IErMin= 6 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-02-0.384D-01-0.263D-01-0.128D+00 0.189D+00 0.100D+01 Coeff: 0.400D-02-0.384D-01-0.263D-01-0.128D+00 0.189D+00 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=1.28D-05 DE=-1.19D-09 OVMax= 2.46D-05 Cycle 7 Pass 1 IDiag 1: E= -250.559024797719 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559024797719 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 8.38D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.124D-01-0.588D-02-0.115D+00 0.110D-02 0.451D+00 Coeff-Com: 0.679D+00 Coeff: 0.183D-02-0.124D-01-0.588D-02-0.115D+00 0.110D-02 0.451D+00 Coeff: 0.679D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=4.57D-06 DE=-5.13D-10 OVMax= 7.12D-06 Cycle 8 Pass 1 IDiag 1: E= -250.559024797768 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559024797768 IErMin= 8 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.409D-02 0.419D-02-0.257D-01-0.550D-01-0.457D-01 Coeff-Com: 0.344D+00 0.775D+00 Coeff: -0.127D-03 0.409D-02 0.419D-02-0.257D-01-0.550D-01-0.457D-01 Coeff: 0.344D+00 0.775D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.84D-06 DE=-4.96D-11 OVMax= 4.24D-06 Cycle 9 Pass 1 IDiag 1: E= -250.559024797782 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559024797782 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.205D-02 0.130D-02 0.607D-02-0.949D-02-0.525D-01 Coeff-Com: 0.384D-02 0.179D+00 0.870D+00 Coeff: -0.201D-03 0.205D-02 0.130D-02 0.607D-02-0.949D-02-0.525D-01 Coeff: 0.384D-02 0.179D+00 0.870D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=6.12D-07 DE=-1.34D-11 OVMax= 9.80D-07 Cycle 10 Pass 1 IDiag 1: E= -250.559024797784 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559024797784 IErMin=10 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-04-0.264D-03-0.604D-03 0.852D-02 0.101D-01-0.978D-02 Coeff-Com: -0.862D-01-0.980D-01 0.315D+00 0.861D+00 Coeff: -0.343D-04-0.264D-03-0.604D-03 0.852D-02 0.101D-01-0.978D-02 Coeff: -0.862D-01-0.980D-01 0.315D+00 0.861D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.96D-07 DE=-1.88D-12 OVMax= 7.00D-07 Cycle 11 Pass 1 IDiag 1: E= -250.559024797784 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.559024797784 IErMin=11 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 4.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-04-0.608D-03-0.505D-03-0.490D-03 0.374D-02 0.136D-01 Coeff-Com: -0.162D-01-0.426D-01-0.229D+00 0.129D+00 0.114D+01 Coeff: 0.497D-04-0.608D-03-0.505D-03-0.490D-03 0.374D-02 0.136D-01 Coeff: -0.162D-01-0.426D-01-0.229D+00 0.129D+00 0.114D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=2.05D-07 DE= 5.68D-14 OVMax= 3.85D-07 SCF Done: E(UB+HF-LYP) = -250.559024798 A.U. after 11 cycles Convg = 0.9275D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489662181264D+02 PE=-1.041594122538D+03 EE= 3.163752401581D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:59:17 2008, MaxMem= 62914560 cpu: 42.1 (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= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 20:59:18 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 20:59:19 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 20:59:26 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14625094D+00-4.01468578D-03 5.40348299D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131984 -0.000105161 0.000242333 2 6 -0.000174538 0.000028538 -0.000441445 3 6 -0.000113097 0.000002190 0.000525179 4 6 0.000338068 -0.000024400 -0.000331579 5 6 -0.000228470 0.000108388 0.000167235 6 7 0.000009081 -0.000006568 0.000018592 7 1 0.000001376 0.000002129 -0.000016904 8 1 0.000056721 0.000020208 -0.000096872 9 1 -0.000010271 0.000004572 0.000053528 10 1 -0.000015369 -0.000001666 0.000055001 11 1 -0.000008744 -0.000022852 -0.000101083 12 1 -0.000038349 0.000054948 -0.000098715 13 1 0.000012188 0.000000998 0.000058297 14 1 0.000065037 -0.000056572 -0.000095249 15 1 -0.000025617 -0.000004752 0.000061683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525179 RMS 0.000148198 Leave Link 716 at Sun Jun 1 20:59:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309340 RMS 0.000068698 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 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.35D+00 RLast= 2.47D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00205 0.00230 0.00231 0.00372 0.01337 Eigenvalues --- 0.01404 0.01565 0.01675 0.01694 0.01760 Eigenvalues --- 0.01802 0.01948 0.01983 0.02450 0.04274 Eigenvalues --- 0.05012 0.06288 0.13326 0.15367 0.15971 Eigenvalues --- 0.15992 0.15997 0.16000 0.16868 0.21683 Eigenvalues --- 0.22026 0.30395 0.35146 0.35246 0.35251 Eigenvalues --- 0.35283 0.35696 0.38412 0.38537 0.40301 Eigenvalues --- 0.44309 0.45664 0.50135 0.512291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.60297848D-06. Quartic linear search produced a step of 0.57681. Iteration 1 RMS(Cart)= 0.00269660 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 -0.00008 0.00004 -0.00014 -0.00010 2.62789 R2 2.66086 -0.00010 -0.00079 0.00007 -0.00072 2.66014 R3 2.06503 0.00003 0.00003 0.00005 0.00008 2.06511 R4 5.37576 0.00000 0.00595 0.00412 0.01007 5.38583 R5 2.73154 0.00031 0.00055 0.00036 0.00090 2.73244 R6 2.06577 0.00002 0.00001 0.00003 0.00005 2.06582 R7 2.73157 0.00031 0.00055 0.00036 0.00091 2.73248 R8 2.05614 -0.00002 0.00008 -0.00007 0.00001 2.05615 R9 2.62800 -0.00008 0.00004 -0.00014 -0.00010 2.62790 R10 2.06575 0.00002 0.00001 0.00003 0.00005 2.06579 R11 2.66084 -0.00011 -0.00078 0.00006 -0.00073 2.66012 R12 2.06503 0.00003 0.00003 0.00005 0.00008 2.06511 R13 5.38035 0.00001 0.00591 0.00451 0.01042 5.39077 R14 4.50013 0.00004 0.00455 0.00596 0.01051 4.51064 R15 4.50292 0.00003 0.00462 0.00618 0.01079 4.51372 R16 1.42419 -0.00006 -0.00005 -0.00021 -0.00026 1.42392 R17 1.42416 -0.00006 -0.00006 -0.00022 -0.00027 1.42388 A1 2.18360 0.00010 -0.00006 0.00026 0.00021 2.18380 A2 2.09518 0.00000 0.00000 0.00021 0.00022 2.09540 A3 2.00441 -0.00011 0.00005 -0.00047 -0.00042 2.00398 A4 1.01646 -0.00012 0.00035 -0.00136 -0.00100 1.01545 A5 2.10455 0.00000 -0.00018 0.00007 -0.00012 2.10443 A6 2.07568 0.00005 0.00029 0.00014 0.00044 2.07612 A7 2.10296 -0.00005 -0.00011 -0.00021 -0.00032 2.10264 A8 2.01110 -0.00017 -0.00011 -0.00032 -0.00043 2.01067 A9 2.13613 0.00009 0.00005 0.00016 0.00021 2.13635 A10 2.13595 0.00009 0.00006 0.00016 0.00022 2.13617 A11 2.10445 0.00000 -0.00018 0.00006 -0.00011 2.10434 A12 2.10303 -0.00005 -0.00012 -0.00021 -0.00032 2.10271 A13 2.07570 0.00005 0.00029 0.00014 0.00044 2.07613 A14 2.18369 0.00010 -0.00006 0.00026 0.00020 2.18389 A15 2.09518 0.00000 0.00000 0.00020 0.00021 2.09539 A16 2.00432 -0.00010 0.00006 -0.00047 -0.00041 2.00391 A17 1.01690 -0.00011 0.00031 -0.00130 -0.00099 1.01591 A18 1.97898 -0.00002 0.00058 -0.00033 0.00025 1.97924 A19 2.66502 0.00000 -0.00171 0.00069 -0.00102 2.66400 A20 2.66617 0.00001 -0.00177 0.00079 -0.00098 2.66518 A21 1.03372 -0.00001 -0.00256 0.00128 -0.00127 1.03245 A22 2.42833 0.00000 0.00327 -0.00062 0.00265 2.43098 A23 2.94489 -0.00002 0.00243 -0.00102 0.00141 2.94631 A24 2.43137 -0.00001 0.00301 -0.00061 0.00240 2.43377 A25 2.94740 -0.00004 0.00218 -0.00106 0.00112 2.94852 A26 3.10097 -0.00002 -0.00115 -0.00045 -0.00160 3.09936 A27 3.09888 -0.00002 -0.00103 -0.00045 -0.00148 3.09739 D1 0.00057 -0.00002 -0.00001 -0.00001 -0.00003 0.00055 D2 -3.14142 -0.00001 0.00001 -0.00001 0.00000 -3.14142 D3 -3.14111 0.00000 -0.00005 0.00004 -0.00001 -3.14111 D4 0.00009 0.00001 -0.00003 0.00004 0.00002 0.00011 D5 -3.09594 0.00001 0.00154 0.00025 0.00180 -3.09414 D6 0.01869 0.00000 0.00079 -0.00004 0.00076 0.01945 D7 -0.00031 0.00001 0.00000 0.00000 0.00000 -0.00031 D8 3.04600 -0.00002 -0.00197 -0.00096 -0.00292 3.04308 D9 3.14136 0.00000 0.00004 -0.00005 -0.00002 3.14135 D10 -0.09551 -0.00003 -0.00194 -0.00100 -0.00293 -0.09844 D11 0.03923 0.00001 0.00134 0.00021 0.00155 0.04078 D12 -0.00026 0.00001 0.00001 0.00001 0.00001 -0.00025 D13 3.14156 0.00001 0.00001 0.00001 0.00002 3.14159 D14 -3.14145 0.00000 -0.00002 0.00000 -0.00001 -3.14146 D15 0.00037 0.00000 -0.00001 0.00001 0.00000 0.00037 D16 -0.00025 0.00001 0.00001 0.00001 0.00002 -0.00023 D17 -3.14136 0.00000 -0.00001 0.00000 -0.00001 -3.14137 D18 3.14111 0.00001 0.00001 0.00001 0.00001 3.14112 D19 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D20 0.00054 -0.00002 -0.00002 -0.00003 -0.00005 0.00048 D21 -3.14117 0.00000 -0.00004 0.00004 0.00001 -3.14116 D22 -3.14154 -0.00001 0.00000 -0.00002 -0.00002 -3.14156 D23 -0.00006 0.00001 -0.00002 0.00006 0.00004 -0.00002 D24 -3.09451 0.00001 0.00144 0.00022 0.00167 -3.09284 D25 0.01865 0.00000 0.00077 -0.00006 0.00072 0.01937 D26 -0.00025 0.00001 0.00002 0.00002 0.00004 -0.00021 D27 3.05042 -0.00002 -0.00227 -0.00099 -0.00325 3.04717 D28 3.14145 0.00000 0.00003 -0.00005 -0.00002 3.14143 D29 -0.09107 -0.00003 -0.00225 -0.00106 -0.00331 -0.09438 D30 0.04031 0.00001 0.00125 0.00017 0.00143 0.04173 D31 -3.07470 0.00002 0.00210 0.00030 0.00240 -3.07230 D32 3.05192 -0.00003 -0.00200 -0.00121 -0.00321 3.04871 D33 -3.07501 0.00002 0.00201 0.00023 0.00223 -3.07277 D34 3.04896 -0.00003 -0.00190 -0.00123 -0.00314 3.04583 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008554 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-1.393850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 20:59:28 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 0.505785 -0.032052 -0.487643 2 6 0 0.173675 -0.033743 0.862738 3 6 0 1.206368 0.002138 1.874182 4 6 0 2.561090 0.038121 1.369953 5 6 0 2.806556 0.036630 0.001163 6 7 0 1.816782 0.002315 -0.999193 7 1 0 0.980350 0.001845 2.938516 8 1 0 -0.281580 -0.058875 -1.244983 9 1 0 -0.881182 -0.062287 1.148242 10 1 0 3.408801 0.066509 2.059592 11 1 0 3.833787 0.063567 -0.370730 12 1 0 1.096678 0.071028 -3.273869 13 1 0 0.734339 0.086475 -3.934358 14 1 0 3.398718 -0.070968 -2.787296 15 1 0 3.996786 -0.087319 -3.245324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390622 0.000000 3 C 2.463778 1.445947 0.000000 4 C 2.771257 2.441758 1.445964 0.000000 5 C 2.353124 2.771160 2.463735 1.390627 0.000000 6 N 1.407685 2.483523 2.937497 2.483572 1.407673 7 H 3.459035 2.227295 1.088067 2.227205 3.458942 8 H 1.092808 2.156473 3.456430 3.863687 3.331454 9 H 2.144927 1.093183 2.211110 3.450865 3.863286 10 H 3.863369 3.450877 2.211160 1.093170 2.144929 11 H 3.331427 3.863591 3.456405 2.156475 1.092810 12 H 2.850059 4.239627 5.149681 4.869361 3.694685 13 H 3.456317 4.831245 5.828299 5.610265 4.448021 14 H 3.695805 4.870835 5.151807 4.242197 2.852671 15 H 4.449151 5.612060 5.831276 4.835053 3.460013 6 7 8 9 10 6 N 0.000000 7 H 4.025564 0.000000 8 H 2.113594 4.370105 0.000000 9 H 3.448863 2.583504 2.467197 0.000000 10 H 3.448886 2.583421 4.955285 4.387608 0.000000 11 H 2.113535 4.370014 4.208985 4.955204 2.467202 12 H 2.386927 6.213859 2.456186 4.846109 5.813066 13 H 3.129530 6.877796 2.878533 5.335247 6.563580 14 H 2.388557 6.216005 3.990422 5.814299 4.848847 15 H 3.131382 6.880894 4.722985 6.564954 5.339618 11 12 13 14 15 11 H 0.000000 12 H 3.989992 0.000000 13 H 4.722981 0.753507 0.000000 14 H 2.459100 2.357181 2.905074 0.000000 15 H 2.883162 2.904567 3.338942 0.753487 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2620622 3.4040836 2.0678707 Leave Link 202 at Sun Jun 1 20:59:30 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.6583495565 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 20:59:31 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= 1169 LenP2D= 5978. 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 20:59:33 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 20:59:34 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 20:59:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559024894405 DIIS: error= 1.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559024894405 IErMin= 1 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 2.62D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=2.66D-04 OVMax= 4.25D-04 Cycle 2 Pass 1 IDiag 1: E= -250.559026540310 Delta-E= -0.000001645905 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559026540310 IErMin= 2 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-01 0.950D+00 Coeff: 0.499D-01 0.950D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.93D-04 DE=-1.65D-06 OVMax= 4.70D-04 Cycle 3 Pass 1 IDiag 1: E= -250.559026430211 Delta-E= 0.000000110099 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559026540310 IErMin= 2 ErrMin= 5.10D-05 ErrMax= 7.96D-05 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.677D+00 0.366D+00 Coeff: -0.438D-01 0.677D+00 0.366D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=1.31D-04 DE= 1.10D-07 OVMax= 2.32D-04 Cycle 4 Pass 1 IDiag 1: E= -250.559026614329 Delta-E= -0.000000184118 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559026614329 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.310D+00 0.209D+00 0.507D+00 Coeff: -0.254D-01 0.310D+00 0.209D+00 0.507D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=4.29D-05 DE=-1.84D-07 OVMax= 5.39D-05 Cycle 5 Pass 1 IDiag 1: E= -250.559026619556 Delta-E= -0.000000005226 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559026619556 IErMin= 5 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.661D-02 0.286D-01 0.274D+00 0.694D+00 Coeff: -0.360D-02 0.661D-02 0.286D-01 0.274D+00 0.694D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=1.92D-05 DE=-5.23D-09 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 1: E= -250.559026620761 Delta-E= -0.000000001206 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559026620761 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.501D-01-0.391D-01-0.132D-01 0.166D+00 0.933D+00 Coeff: 0.352D-02-0.501D-01-0.391D-01-0.132D-01 0.166D+00 0.933D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=1.09D-05 DE=-1.21D-09 OVMax= 1.96D-05 Cycle 7 Pass 1 IDiag 1: E= -250.559026621075 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559026621075 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.250D-01-0.286D-01-0.569D-01-0.714D-01 0.440D+00 Coeff-Com: 0.740D+00 Coeff: 0.243D-02-0.250D-01-0.286D-01-0.569D-01-0.714D-01 0.440D+00 Coeff: 0.740D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=4.84D-06 DE=-3.13D-10 OVMax= 8.26D-06 Cycle 8 Pass 1 IDiag 1: E= -250.559026621149 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559026621149 IErMin= 8 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04 0.289D-02-0.143D-02-0.103D-01-0.576D-01-0.710D-01 Coeff-Com: 0.221D+00 0.917D+00 Coeff: 0.322D-04 0.289D-02-0.143D-02-0.103D-01-0.576D-01-0.710D-01 Coeff: 0.221D+00 0.917D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.91D-06 DE=-7.41D-11 OVMax= 4.45D-06 Cycle 9 Pass 1 IDiag 1: E= -250.559026621158 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559026621158 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.379D-02 0.255D-02 0.149D-02-0.151D-01-0.729D-01 Coeff-Com: 0.121D-01 0.398D+00 0.671D+00 Coeff: -0.238D-03 0.379D-02 0.255D-02 0.149D-02-0.151D-01-0.729D-01 Coeff: 0.121D-01 0.398D+00 0.671D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=6.45D-07 DE=-9.09D-12 OVMax= 9.17D-07 Cycle 10 Pass 1 IDiag 1: E= -250.559026621161 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559026621161 IErMin=10 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-04 0.676D-04 0.101D-02 0.286D-02 0.118D-01 0.392D-02 Coeff-Com: -0.633D-01-0.135D+00 0.136D+00 0.104D+01 Coeff: -0.574D-04 0.676D-04 0.101D-02 0.286D-02 0.118D-01 0.392D-02 Coeff: -0.633D-01-0.135D+00 0.136D+00 0.104D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=4.06D-07 DE=-3.13D-12 OVMax= 6.46D-07 Cycle 11 Pass 1 IDiag 1: E= -250.559026621163 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559026621163 IErMin=11 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 8.96D-14 BMatP= 3.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-04-0.870D-03-0.785D-03 0.162D-03 0.184D-02 0.185D-01 Coeff-Com: -0.618D-02-0.734D-01-0.171D+00 0.388D-01 0.119D+01 Coeff: 0.562D-04-0.870D-03-0.785D-03 0.162D-03 0.184D-02 0.185D-01 Coeff: -0.618D-02-0.734D-01-0.171D+00 0.388D-01 0.119D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.03D-07 DE=-2.05D-12 OVMax= 3.86D-07 Cycle 12 Pass 1 IDiag 1: E= -250.559026621164 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.83D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.559026621164 IErMin=12 ErrMin= 6.83D-09 ErrMax= 6.83D-09 EMaxC= 1.00D-01 BMatC= 4.09D-15 BMatP= 8.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D-05-0.541D-04-0.140D-03-0.299D-03-0.152D-02 0.566D-03 Coeff-Com: 0.607D-02 0.163D-01-0.253D-01-0.118D+00 0.255D-01 0.110D+01 Coeff: 0.992D-05-0.541D-04-0.140D-03-0.299D-03-0.152D-02 0.566D-03 Coeff: 0.607D-02 0.163D-01-0.253D-01-0.118D+00 0.255D-01 0.110D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.91D-09 MaxDP=7.06D-08 DE=-6.25D-13 OVMax= 1.11D-07 SCF Done: E(UB+HF-LYP) = -250.559026621 A.U. after 12 cycles Convg = 0.2907D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489655946505D+02 PE=-1.041523341326D+03 EE= 3.163403704975D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 20:59:59 2008, MaxMem= 62914560 cpu: 45.9 (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= 1169 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:00:01 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 21:00:02 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 21:00:08 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14487421D+00-3.98466270D-03 5.33903860D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085164 -0.000112235 0.000199990 2 6 -0.000005728 0.000033107 -0.000144226 3 6 -0.000037041 0.000002007 0.000167627 4 6 0.000062802 -0.000027678 -0.000128436 5 6 -0.000012348 0.000112099 0.000218423 6 7 0.000058290 -0.000005174 -0.000218051 7 1 0.000004895 0.000002200 -0.000032180 8 1 0.000024842 0.000019771 -0.000045973 9 1 -0.000001212 0.000005131 0.000014867 10 1 -0.000007666 -0.000002143 0.000015908 11 1 -0.000001085 -0.000021569 -0.000042743 12 1 -0.000008238 0.000055827 -0.000046673 13 1 -0.000009493 0.000001258 0.000043693 14 1 0.000017006 -0.000057651 -0.000056335 15 1 0.000000140 -0.000004950 0.000054109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218423 RMS 0.000077172 Leave Link 716 at Sun Jun 1 21:00:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074509 RMS 0.000028626 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.31D+00 RLast= 2.34D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00172 0.00229 0.00230 0.00350 0.01335 Eigenvalues --- 0.01382 0.01565 0.01666 0.01694 0.01750 Eigenvalues --- 0.01760 0.01948 0.01983 0.02288 0.03838 Eigenvalues --- 0.05010 0.06291 0.13420 0.15178 0.15976 Eigenvalues --- 0.15996 0.15999 0.16000 0.16455 0.21682 Eigenvalues --- 0.21858 0.33679 0.35146 0.35208 0.35251 Eigenvalues --- 0.35292 0.35957 0.38405 0.38451 0.40301 Eigenvalues --- 0.44309 0.45303 0.50108 0.501421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.99012430D-07. Quartic linear search produced a step of 0.44668. Iteration 1 RMS(Cart)= 0.00180328 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62789 -0.00005 -0.00005 -0.00009 -0.00014 2.62776 R2 2.66014 0.00007 -0.00032 0.00034 0.00002 2.66016 R3 2.06511 0.00001 0.00004 0.00002 0.00006 2.06516 R4 5.38583 0.00002 0.00450 0.00118 0.00568 5.39152 R5 2.73244 0.00007 0.00040 -0.00002 0.00038 2.73283 R6 2.06582 0.00000 0.00002 0.00001 0.00003 2.06585 R7 2.73248 0.00007 0.00041 -0.00002 0.00038 2.73286 R8 2.05615 -0.00003 0.00001 -0.00007 -0.00007 2.05608 R9 2.62790 -0.00005 -0.00005 -0.00009 -0.00014 2.62777 R10 2.06579 0.00000 0.00002 0.00001 0.00003 2.06582 R11 2.66012 0.00007 -0.00033 0.00034 0.00001 2.66013 R12 2.06511 0.00001 0.00004 0.00002 0.00006 2.06517 R13 5.39077 0.00003 0.00466 0.00155 0.00621 5.39697 R14 4.51064 0.00000 0.00469 0.00159 0.00628 4.51692 R15 4.51372 -0.00001 0.00482 0.00176 0.00658 4.52030 R16 1.42392 -0.00003 -0.00012 -0.00009 -0.00021 1.42371 R17 1.42388 -0.00003 -0.00012 -0.00009 -0.00022 1.42367 A1 2.18380 0.00002 0.00009 0.00014 0.00023 2.18404 A2 2.09540 0.00002 0.00010 0.00010 0.00020 2.09559 A3 2.00398 -0.00004 -0.00019 -0.00024 -0.00043 2.00355 A4 1.01545 -0.00004 -0.00045 -0.00044 -0.00088 1.01457 A5 2.10443 0.00002 -0.00005 0.00010 0.00005 2.10448 A6 2.07612 0.00001 0.00020 -0.00003 0.00016 2.07628 A7 2.10264 -0.00003 -0.00014 -0.00007 -0.00022 2.10242 A8 2.01067 -0.00004 -0.00019 -0.00012 -0.00031 2.01035 A9 2.13635 0.00002 0.00010 0.00006 0.00016 2.13650 A10 2.13617 0.00002 0.00010 0.00006 0.00016 2.13633 A11 2.10434 0.00002 -0.00005 0.00010 0.00005 2.10439 A12 2.10271 -0.00003 -0.00014 -0.00007 -0.00022 2.10249 A13 2.07613 0.00001 0.00020 -0.00003 0.00016 2.07630 A14 2.18389 0.00002 0.00009 0.00014 0.00023 2.18412 A15 2.09539 0.00002 0.00009 0.00009 0.00019 2.09558 A16 2.00391 -0.00004 -0.00018 -0.00023 -0.00042 2.00349 A17 1.01591 -0.00003 -0.00044 -0.00038 -0.00082 1.01510 A18 1.97924 -0.00005 0.00011 -0.00037 -0.00026 1.97898 A19 2.66400 0.00005 -0.00046 0.00040 -0.00006 2.66394 A20 2.66518 0.00005 -0.00044 0.00049 0.00005 2.66524 A21 1.03245 0.00006 -0.00057 0.00070 0.00013 1.03258 A22 2.43098 -0.00003 0.00118 -0.00030 0.00088 2.43186 A23 2.94631 -0.00002 0.00063 -0.00035 0.00028 2.94659 A24 2.43377 -0.00004 0.00107 -0.00031 0.00076 2.43453 A25 2.94852 -0.00002 0.00050 -0.00040 0.00010 2.94862 A26 3.09936 -0.00002 -0.00072 -0.00056 -0.00127 3.09809 A27 3.09739 -0.00002 -0.00066 -0.00053 -0.00119 3.09620 D1 0.00055 -0.00002 -0.00001 0.00000 -0.00001 0.00053 D2 -3.14142 -0.00001 0.00000 -0.00001 -0.00001 -3.14143 D3 -3.14111 -0.00001 0.00000 0.00005 0.00004 -3.14107 D4 0.00011 0.00000 0.00001 0.00004 0.00004 0.00015 D5 -3.09414 0.00000 0.00080 0.00052 0.00133 -3.09281 D6 0.01945 0.00000 0.00034 0.00015 0.00049 0.01994 D7 -0.00031 0.00001 0.00000 0.00000 0.00000 -0.00031 D8 3.04308 -0.00002 -0.00130 -0.00121 -0.00251 3.04057 D9 3.14135 0.00000 -0.00001 -0.00005 -0.00006 3.14129 D10 -0.09844 -0.00004 -0.00131 -0.00126 -0.00257 -0.10101 D11 0.04078 0.00001 0.00069 0.00041 0.00111 0.04189 D12 -0.00025 0.00001 0.00001 0.00000 0.00001 -0.00024 D13 3.14159 0.00001 0.00001 0.00000 0.00001 -3.14158 D14 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D15 0.00037 0.00000 0.00000 0.00002 0.00002 0.00039 D16 -0.00023 0.00001 0.00001 0.00000 0.00001 -0.00022 D17 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D18 3.14112 0.00001 0.00001 0.00000 0.00000 3.14112 D19 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D20 0.00048 -0.00002 -0.00002 0.00000 -0.00003 0.00046 D21 -3.14116 -0.00001 0.00000 0.00005 0.00005 -3.14111 D22 -3.14156 -0.00001 -0.00001 -0.00001 -0.00002 -3.14158 D23 -0.00002 0.00000 0.00002 0.00004 0.00005 0.00004 D24 -3.09284 0.00000 0.00075 0.00048 0.00123 -3.09161 D25 0.01937 0.00000 0.00032 0.00013 0.00045 0.01982 D26 -0.00021 0.00001 0.00002 0.00000 0.00002 -0.00019 D27 3.04717 -0.00003 -0.00145 -0.00129 -0.00274 3.04443 D28 3.14143 0.00000 -0.00001 -0.00004 -0.00005 3.14137 D29 -0.09438 -0.00004 -0.00148 -0.00134 -0.00282 -0.09719 D30 0.04173 0.00001 0.00064 0.00038 0.00102 0.04275 D31 -3.07230 0.00002 0.00107 0.00075 0.00182 -3.07048 D32 3.04871 -0.00003 -0.00144 -0.00130 -0.00274 3.04597 D33 -3.07277 0.00002 0.00100 0.00067 0.00166 -3.07111 D34 3.04583 -0.00002 -0.00140 -0.00132 -0.00272 3.04311 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005328 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-4.885637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:00:11 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 0.505741 -0.032778 -0.486808 2 6 0 0.173486 -0.034462 0.863462 3 6 0 1.206129 0.002157 1.875220 4 6 0 2.560950 0.038847 1.370724 5 6 0 2.806282 0.037310 0.001983 6 7 0 1.816669 0.002270 -0.998514 7 1 0 0.980101 0.001880 2.939515 8 1 0 -0.281392 -0.060114 -1.244416 9 1 0 -0.881357 -0.063563 1.149020 10 1 0 3.408605 0.067813 2.060433 11 1 0 3.833426 0.064732 -0.370207 12 1 0 1.095443 0.073316 -3.276251 13 1 0 0.733312 0.089295 -3.936713 14 1 0 3.400825 -0.073236 -2.789214 15 1 0 3.998733 -0.090083 -3.247244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390549 0.000000 3 C 2.463928 1.446149 0.000000 4 C 2.771180 2.441858 1.446168 0.000000 5 C 2.352938 2.771085 2.463887 1.390554 0.000000 6 N 1.407694 2.483617 2.937874 2.483663 1.407678 7 H 3.459178 2.227542 1.088032 2.227455 3.459087 8 H 1.092838 2.156553 3.456693 3.863633 3.331176 9 H 2.144977 1.093200 2.211173 3.450959 3.863231 10 H 3.863312 3.450970 2.211225 1.093187 2.144980 11 H 3.331154 3.863539 3.456667 2.156549 1.092841 12 H 2.853067 4.242504 5.153151 4.872707 3.697984 13 H 3.459557 4.834294 5.831785 5.613528 4.451206 14 H 3.699218 4.874347 5.155513 4.245355 2.855956 15 H 4.452447 5.615471 5.834962 4.838334 3.463473 6 7 8 9 10 6 N 0.000000 7 H 4.025906 0.000000 8 H 2.113343 4.370410 0.000000 9 H 3.448998 2.583637 2.467490 0.000000 10 H 3.449016 2.583557 4.955247 4.387677 0.000000 11 H 2.113286 4.370317 4.208510 4.955168 2.467487 12 H 2.390251 6.217246 2.458014 4.848659 5.816437 13 H 3.132770 6.881210 2.881043 5.338090 6.566842 14 H 2.392040 6.219637 3.993156 5.817806 4.851705 15 H 3.134760 6.884518 4.725641 6.568343 5.342717 11 12 13 14 15 11 H 0.000000 12 H 3.992707 0.000000 13 H 4.725598 0.753396 0.000000 14 H 2.461255 2.360819 2.908400 0.000000 15 H 2.885938 2.908028 3.342232 0.753372 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2612019 3.4016678 2.0668989 Leave Link 202 at Sun Jun 1 21:00:13 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.6323338772 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 21:00:14 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= 1169 LenP2D= 5978. 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 21:00:17 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:00:18 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 21:00:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559026549963 DIIS: error= 7.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559026549963 IErMin= 1 ErrMin= 7.99D-05 ErrMax= 7.99D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.92D-04 OVMax= 3.15D-04 Cycle 2 Pass 1 IDiag 1: E= -250.559027294814 Delta-E= -0.000000744851 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559027294814 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.987D+00 Coeff: 0.134D-01 0.987D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=9.53D-05 DE=-7.45D-07 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: E= -250.559027284904 Delta-E= 0.000000009910 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559027294814 IErMin= 2 ErrMin= 1.58D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.633D+00 0.414D+00 Coeff: -0.475D-01 0.633D+00 0.414D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=7.84D-05 DE= 9.91D-09 OVMax= 7.31D-05 Cycle 4 Pass 1 IDiag 1: E= -250.559027316935 Delta-E= -0.000000032031 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559027316935 IErMin= 4 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.286D+00 0.232D+00 0.509D+00 Coeff: -0.265D-01 0.286D+00 0.232D+00 0.509D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=1.39D-05 DE=-3.20D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: E= -250.559027318069 Delta-E= -0.000000001134 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559027318069 IErMin= 5 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 4.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-02 0.624D-01 0.709D-01 0.352D+00 0.522D+00 Coeff: -0.775D-02 0.624D-01 0.709D-01 0.352D+00 0.522D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=1.02D-05 DE=-1.13D-09 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: E= -250.559027318511 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559027318511 IErMin= 6 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.266D-01-0.153D-01 0.255D-01 0.193D+00 0.822D+00 Coeff: 0.180D-02-0.266D-01-0.153D-01 0.255D-01 0.193D+00 0.822D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.96D-06 DE=-4.42D-10 OVMax= 5.63D-06 Cycle 7 Pass 1 IDiag 1: E= -250.559027318551 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559027318551 IErMin= 7 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.193D-01-0.154D-01-0.385D-01 0.352D-01 0.342D+00 Coeff-Com: 0.694D+00 Coeff: 0.171D-02-0.193D-01-0.154D-01-0.385D-01 0.352D-01 0.342D+00 Coeff: 0.694D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=1.69D-06 DE=-3.94D-11 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: E= -250.559027318557 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559027318557 IErMin= 8 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.393D-02 0.190D-02-0.185D-01-0.330D-01-0.194D+00 Coeff-Com: 0.126D+00 0.111D+01 Coeff: -0.184D-03 0.393D-02 0.190D-02-0.185D-01-0.330D-01-0.194D+00 Coeff: 0.126D+00 0.111D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=1.03D-06 DE=-6.37D-12 OVMax= 2.47D-06 Cycle 9 Pass 1 IDiag 1: E= -250.559027318561 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559027318561 IErMin= 9 ErrMin= 7.48D-08 ErrMax= 7.48D-08 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.429D-02 0.288D-02-0.297D-02-0.188D-01-0.130D+00 Coeff-Com: -0.355D-01 0.507D+00 0.673D+00 Coeff: -0.297D-03 0.429D-02 0.288D-02-0.297D-02-0.188D-01-0.130D+00 Coeff: -0.355D-01 0.507D+00 0.673D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=3.90D-07 DE=-4.26D-12 OVMax= 4.89D-07 Cycle 10 Pass 1 IDiag 1: E= -250.559027318562 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559027318562 IErMin=10 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 6.74D-14 BMatP= 4.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04 0.190D-03 0.323D-03 0.400D-02 0.277D-02 0.152D-01 Coeff-Com: -0.473D-01-0.139D+00 0.175D+00 0.989D+00 Coeff: -0.352D-04 0.190D-03 0.323D-03 0.400D-02 0.277D-02 0.152D-01 Coeff: -0.473D-01-0.139D+00 0.175D+00 0.989D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=2.53D-07 DE=-8.53D-13 OVMax= 3.56D-07 SCF Done: E(UB+HF-LYP) = -250.559027319 A.U. after 10 cycles Convg = 0.9836D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489649671210D+02 PE=-1.041471249448D+03 EE= 3.163149211311D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 21:00:40 2008, MaxMem= 62914560 cpu: 38.4 (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= 1169 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:00:41 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 21:00:42 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 21:00:48 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14417919D+00-3.96345974D-03 5.30557642D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102339 -0.000112153 0.000059333 2 6 0.000046677 0.000035234 0.000033508 3 6 0.000008585 0.000001894 -0.000046947 4 6 -0.000057767 -0.000029052 0.000012892 5 6 0.000062130 0.000110311 0.000098087 6 7 0.000043416 -0.000004435 -0.000155901 7 1 0.000001735 0.000002263 -0.000016623 8 1 0.000003025 0.000017904 -0.000005632 9 1 0.000002283 0.000005218 -0.000006243 10 1 -0.000002093 -0.000002249 -0.000004908 11 1 0.000001870 -0.000019349 0.000001741 12 1 0.000020368 0.000055384 0.000001032 13 1 -0.000024609 0.000002201 0.000016766 14 1 -0.000027539 -0.000057225 -0.000021249 15 1 0.000024258 -0.000005947 0.000034145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155901 RMS 0.000047465 Leave Link 716 at Sun Jun 1 21:00:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083300 RMS 0.000021882 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.43D+00 RLast= 1.47D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00140 0.00230 0.00230 0.00362 0.01317 Eigenvalues --- 0.01351 0.01565 0.01645 0.01694 0.01724 Eigenvalues --- 0.01759 0.01946 0.01983 0.02007 0.03247 Eigenvalues --- 0.05008 0.06291 0.11777 0.15786 0.15982 Eigenvalues --- 0.15996 0.16000 0.16024 0.16399 0.21682 Eigenvalues --- 0.21816 0.35105 0.35146 0.35251 0.35277 Eigenvalues --- 0.35613 0.38010 0.38414 0.40300 0.40447 Eigenvalues --- 0.44309 0.45109 0.50128 0.505791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.09777835D-07. Quartic linear search produced a step of 0.73441. Iteration 1 RMS(Cart)= 0.00217465 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62776 -0.00001 -0.00010 -0.00003 -0.00013 2.62763 R2 2.66016 0.00008 0.00001 0.00010 0.00011 2.66027 R3 2.06516 0.00000 0.00004 0.00000 0.00005 2.06521 R4 5.39152 0.00000 0.00417 0.00010 0.00427 5.39579 R5 2.73283 -0.00005 0.00028 -0.00002 0.00026 2.73309 R6 2.06585 0.00000 0.00002 0.00000 0.00002 2.06587 R7 2.73286 -0.00005 0.00028 -0.00002 0.00027 2.73313 R8 2.05608 -0.00002 -0.00005 -0.00002 -0.00007 2.05601 R9 2.62777 -0.00001 -0.00010 -0.00003 -0.00013 2.62764 R10 2.06582 0.00000 0.00002 0.00000 0.00002 2.06585 R11 2.66013 0.00008 0.00001 0.00009 0.00010 2.66022 R12 2.06517 0.00000 0.00004 0.00001 0.00005 2.06522 R13 5.39697 0.00001 0.00456 0.00055 0.00511 5.40208 R14 4.51692 -0.00001 0.00461 -0.00006 0.00455 4.52147 R15 4.52030 -0.00002 0.00483 0.00011 0.00494 4.52524 R16 1.42371 0.00000 -0.00016 -0.00001 -0.00016 1.42355 R17 1.42367 0.00000 -0.00016 -0.00001 -0.00017 1.42350 A1 2.18404 -0.00002 0.00017 0.00001 0.00018 2.18422 A2 2.09559 0.00002 0.00014 0.00004 0.00019 2.09578 A3 2.00355 0.00000 -0.00031 -0.00006 -0.00037 2.00318 A4 1.01457 0.00000 -0.00065 0.00004 -0.00061 1.01396 A5 2.10448 0.00001 0.00004 0.00002 0.00006 2.10454 A6 2.07628 -0.00001 0.00012 0.00000 0.00012 2.07640 A7 2.10242 0.00000 -0.00016 -0.00002 -0.00018 2.10224 A8 2.01035 0.00003 -0.00023 -0.00001 -0.00024 2.01012 A9 2.13650 -0.00001 0.00011 0.00000 0.00012 2.13662 A10 2.13633 -0.00001 0.00012 0.00000 0.00012 2.13645 A11 2.10439 0.00001 0.00004 0.00002 0.00006 2.10445 A12 2.10249 0.00000 -0.00016 -0.00002 -0.00018 2.10231 A13 2.07630 -0.00001 0.00012 0.00000 0.00012 2.07642 A14 2.18412 -0.00002 0.00017 0.00001 0.00018 2.18431 A15 2.09558 0.00001 0.00014 0.00004 0.00018 2.09575 A16 2.00349 0.00000 -0.00031 -0.00005 -0.00036 2.00313 A17 1.01510 0.00001 -0.00060 0.00012 -0.00047 1.01462 A18 1.97898 -0.00002 -0.00019 -0.00006 -0.00025 1.97873 A19 2.66394 0.00003 -0.00005 -0.00021 -0.00026 2.66368 A20 2.66524 0.00003 0.00004 -0.00007 -0.00004 2.66520 A21 1.03258 0.00005 0.00010 -0.00001 0.00010 1.03268 A22 2.43186 -0.00003 0.00065 0.00024 0.00088 2.43275 A23 2.94659 -0.00001 0.00021 0.00025 0.00045 2.94704 A24 2.43453 -0.00004 0.00056 0.00018 0.00074 2.43526 A25 2.94862 -0.00002 0.00007 0.00013 0.00021 2.94883 A26 3.09809 -0.00002 -0.00094 -0.00102 -0.00195 3.09613 A27 3.09620 -0.00002 -0.00088 -0.00095 -0.00182 3.09438 D1 0.00053 -0.00002 -0.00001 0.00002 0.00001 0.00054 D2 -3.14143 -0.00001 -0.00001 0.00000 -0.00001 -3.14144 D3 -3.14107 -0.00001 0.00003 0.00002 0.00006 -3.14101 D4 0.00015 0.00000 0.00003 0.00001 0.00004 0.00019 D5 -3.09281 0.00001 0.00097 0.00118 0.00216 -3.09065 D6 0.01994 0.00000 0.00036 0.00050 0.00086 0.02080 D7 -0.00031 0.00001 0.00000 -0.00001 -0.00001 -0.00032 D8 3.04057 -0.00002 -0.00184 -0.00210 -0.00394 3.03663 D9 3.14129 0.00000 -0.00004 -0.00001 -0.00006 3.14124 D10 -0.10101 -0.00003 -0.00188 -0.00210 -0.00399 -0.10500 D11 0.04189 0.00001 0.00081 0.00100 0.00182 0.04370 D12 -0.00024 0.00001 0.00001 -0.00001 0.00000 -0.00024 D13 -3.14158 0.00001 0.00001 0.00000 0.00001 -3.14157 D14 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D15 0.00039 0.00000 0.00001 0.00001 0.00002 0.00041 D16 -0.00022 0.00001 0.00001 -0.00001 0.00000 -0.00022 D17 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D18 3.14112 0.00001 0.00000 -0.00001 -0.00001 3.14111 D19 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D20 0.00046 -0.00002 -0.00002 0.00002 0.00000 0.00046 D21 -3.14111 -0.00001 0.00004 0.00002 0.00006 -3.14105 D22 -3.14158 -0.00001 -0.00002 0.00000 -0.00001 3.14159 D23 0.00004 0.00000 0.00004 0.00001 0.00005 0.00009 D24 -3.09161 0.00000 0.00091 0.00112 0.00203 -3.08958 D25 0.01982 0.00000 0.00033 0.00048 0.00082 0.02064 D26 -0.00019 0.00001 0.00002 -0.00001 0.00001 -0.00019 D27 3.04443 -0.00003 -0.00201 -0.00227 -0.00428 3.04014 D28 3.14137 0.00000 -0.00004 -0.00001 -0.00005 3.14132 D29 -0.09719 -0.00004 -0.00207 -0.00228 -0.00434 -0.10153 D30 0.04275 0.00001 0.00075 0.00095 0.00170 0.04446 D31 -3.07048 0.00002 0.00134 0.00174 0.00308 -3.06740 D32 3.04597 -0.00003 -0.00201 -0.00203 -0.00404 3.04192 D33 -3.07111 0.00002 0.00122 0.00165 0.00287 -3.06823 D34 3.04311 -0.00003 -0.00200 -0.00200 -0.00400 3.03911 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008309 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-4.051643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:00:51 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 0.505735 -0.033916 -0.486169 2 6 0 0.173375 -0.035605 0.864004 3 6 0 1.205929 0.002185 1.876008 4 6 0 2.560805 0.040000 1.371339 5 6 0 2.806094 0.038377 0.002660 6 7 0 1.816637 0.002208 -0.998025 7 1 0 0.979872 0.001932 2.940258 8 1 0 -0.281180 -0.062084 -1.244009 9 1 0 -0.881446 -0.065593 1.149602 10 1 0 3.408375 0.069883 2.061132 11 1 0 3.833163 0.066593 -0.369751 12 1 0 1.094605 0.076838 -3.277920 13 1 0 0.732796 0.093692 -3.938438 14 1 0 3.402259 -0.076725 -2.790772 15 1 0 3.999933 -0.094401 -3.248930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390480 0.000000 3 C 2.464033 1.446288 0.000000 4 C 2.771121 2.441911 1.446308 0.000000 5 C 2.352835 2.771028 2.463995 1.390486 0.000000 6 N 1.407752 2.483725 2.938202 2.483767 1.407730 7 H 3.459262 2.227707 1.087993 2.227623 3.459175 8 H 1.092863 2.156627 3.456896 3.863592 3.330996 9 H 2.144999 1.093211 2.211197 3.451000 3.863189 10 H 3.863268 3.451010 2.211249 1.093198 2.145004 11 H 3.330981 3.863502 3.456868 2.156617 1.092867 12 H 2.855329 4.244625 5.155670 4.875111 3.700389 13 H 3.462081 4.836643 5.834382 5.615892 4.453525 14 H 3.701740 4.876963 5.158384 4.247922 2.858658 15 H 4.454877 5.618027 5.837875 4.841079 3.466370 6 7 8 9 10 6 N 0.000000 7 H 4.026195 0.000000 8 H 2.113168 4.370634 0.000000 9 H 3.449137 2.583701 2.467733 0.000000 10 H 3.449152 2.583623 4.955218 4.387688 0.000000 11 H 2.113114 4.370539 4.208171 4.955143 2.467721 12 H 2.392660 6.219687 2.459446 4.850568 5.818853 13 H 3.135142 6.883744 2.883116 5.340347 6.569181 14 H 2.394654 6.222447 3.995048 5.820377 4.854122 15 H 3.137306 6.887387 4.727439 6.570827 5.345436 11 12 13 14 15 11 H 0.000000 12 H 3.994653 0.000000 13 H 4.727424 0.753309 0.000000 14 H 2.463242 2.363506 2.910706 0.000000 15 H 2.888495 2.910515 3.344396 0.753284 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2606050 3.3997194 2.0661717 Leave Link 202 at Sun Jun 1 21:00:53 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.6117101096 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 21:00:54 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= 1169 LenP2D= 5977. 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 21:00:57 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:00:58 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. of initial guess= 0.7612 Leave Link 401 at Sun Jun 1 21:00:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559026473286 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559026473286 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=3.00D-04 OVMax= 4.90D-04 Cycle 2 Pass 1 IDiag 1: E= -250.559027947484 Delta-E= -0.000001474198 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559027947484 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.105D+01 Coeff: -0.495D-01 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.14D-04 DE=-1.47D-06 OVMax= 1.20D-04 Cycle 3 Pass 1 IDiag 1: E= -250.559027938299 Delta-E= 0.000000009186 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559027947484 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.684D+00 0.378D+00 Coeff: -0.621D-01 0.684D+00 0.378D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=8.95D-05 DE= 9.19D-09 OVMax= 9.46D-05 Cycle 4 Pass 1 IDiag 1: E= -250.559027979104 Delta-E= -0.000000040805 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559027979104 IErMin= 4 ErrMin= 7.72D-06 ErrMax= 7.72D-06 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.288D+00 0.212D+00 0.530D+00 Coeff: -0.292D-01 0.288D+00 0.212D+00 0.530D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.85D-05 DE=-4.08D-08 OVMax= 3.09D-05 Cycle 5 Pass 1 IDiag 1: E= -250.559027980569 Delta-E= -0.000000001465 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559027980569 IErMin= 5 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 6.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.245D-01 0.489D-01 0.359D+00 0.571D+00 Coeff: -0.411D-02 0.245D-01 0.489D-01 0.359D+00 0.571D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=9.44D-06 DE=-1.47D-09 OVMax= 1.46D-05 Cycle 6 Pass 1 IDiag 1: E= -250.559027981047 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559027981047 IErMin= 6 ErrMin= 7.66D-07 ErrMax= 7.66D-07 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.267D-01-0.944D-02 0.592D-01 0.204D+00 0.771D+00 Coeff: 0.210D-02-0.267D-01-0.944D-02 0.592D-01 0.204D+00 0.771D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.02D-06 DE=-4.78D-10 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: E= -250.559027981070 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559027981070 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 7.75D-12 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.130D-01-0.749D-02-0.507D-02 0.494D-01 0.325D+00 Coeff-Com: 0.650D+00 Coeff: 0.116D-02-0.130D-01-0.749D-02-0.507D-02 0.494D-01 0.325D+00 Coeff: 0.650D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.04D-06 DE=-2.30D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -250.559027981073 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559027981073 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 7.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.247D-02 0.512D-03-0.173D-01-0.273D-01-0.965D-01 Coeff-Com: 0.173D+00 0.965D+00 Coeff: -0.156D-03 0.247D-02 0.512D-03-0.173D-01-0.273D-01-0.965D-01 Coeff: 0.173D+00 0.965D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=5.81D-07 DE=-3.24D-12 OVMax= 1.27D-06 Cycle 9 Pass 1 IDiag 1: E= -250.559027981077 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559027981077 IErMin= 9 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-03 0.257D-02 0.122D-02-0.589D-02-0.153D-01-0.777D-01 Coeff-Com: -0.229D-01 0.353D+00 0.765D+00 Coeff: -0.200D-03 0.257D-02 0.122D-02-0.589D-02-0.153D-01-0.777D-01 Coeff: -0.229D-01 0.353D+00 0.765D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.17D-07 DE=-3.52D-12 OVMax= 4.76D-07 Cycle 10 Pass 1 IDiag 1: E= -250.559027981076 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.559027981077 IErMin=10 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 6.13D-14 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-04 0.104D-03 0.315D-03 0.350D-02 0.423D-02 0.421D-02 Coeff-Com: -0.704D-01-0.199D+00 0.273D+00 0.984D+00 Coeff: -0.202D-04 0.104D-03 0.315D-03 0.350D-02 0.423D-02 0.421D-02 Coeff: -0.704D-01-0.199D+00 0.273D+00 0.984D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.91D-07 DE= 8.53D-13 OVMax= 4.90D-07 Cycle 11 Pass 1 IDiag 1: E= -250.559027981077 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559027981077 IErMin=11 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 9.31D-15 BMatP= 6.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-04-0.484D-03-0.167D-03 0.871D-03 0.338D-02 0.144D-01 Coeff-Com: 0.152D-02-0.625D-01-0.157D+00 0.490D-01 0.115D+01 Coeff: 0.353D-04-0.484D-03-0.167D-03 0.871D-03 0.338D-02 0.144D-01 Coeff: 0.152D-02-0.625D-01-0.157D+00 0.490D-01 0.115D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=1.22D-07 DE=-9.66D-13 OVMax= 2.69D-07 SCF Done: E(UB+HF-LYP) = -250.559027981 A.U. after 11 cycles Convg = 0.5782D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489644505377D+02 PE=-1.041429911781D+03 EE= 3.162947231524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 21:01:22 2008, MaxMem= 62914560 cpu: 42.2 (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= 1169 LenP2D= 5977. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:01:23 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 21:01:24 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 21:01:30 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14374233D+00-3.92936373D-03 5.28262359D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086760 -0.000113623 -0.000073771 2 6 0.000076905 0.000037693 0.000174382 3 6 0.000044010 0.000001821 -0.000213846 4 6 -0.000143037 -0.000030960 0.000129362 5 6 0.000104422 0.000110580 -0.000028627 6 7 0.000022934 -0.000003841 -0.000071251 7 1 -0.000002184 0.000002363 0.000002361 8 1 -0.000014795 0.000016493 0.000028778 9 1 0.000003638 0.000005304 -0.000022715 10 1 0.000003532 -0.000002363 -0.000020648 11 1 0.000003402 -0.000017668 0.000038652 12 1 0.000044520 0.000056433 0.000037870 13 1 -0.000038974 0.000002857 -0.000005516 14 1 -0.000062765 -0.000058445 0.000006995 15 1 0.000045153 -0.000006643 0.000017977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213846 RMS 0.000066856 Leave Link 716 at Sun Jun 1 21:01:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128815 RMS 0.000031897 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.64D+00 RLast= 1.53D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00083 0.00230 0.00230 0.00368 0.00869 Eigenvalues --- 0.01339 0.01541 0.01565 0.01694 0.01695 Eigenvalues --- 0.01759 0.01948 0.01983 0.02134 0.03031 Eigenvalues --- 0.05007 0.06294 0.11936 0.15931 0.15986 Eigenvalues --- 0.15991 0.16000 0.16002 0.17448 0.21681 Eigenvalues --- 0.22012 0.34780 0.35146 0.35251 0.35280 Eigenvalues --- 0.35536 0.36751 0.38413 0.40141 0.40299 Eigenvalues --- 0.44309 0.46994 0.50138 0.596871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.09573906D-06. Quartic linear search produced a step of 1.69852. Iteration 1 RMS(Cart)= 0.00582213 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00002 -0.00022 -0.00003 -0.00026 2.62737 R2 2.66027 0.00007 0.00019 0.00015 0.00034 2.66060 R3 2.06521 -0.00001 0.00008 0.00000 0.00008 2.06530 R4 5.39579 -0.00002 0.00726 0.00075 0.00802 5.40381 R5 2.73309 -0.00013 0.00045 -0.00004 0.00041 2.73350 R6 2.06587 -0.00001 0.00004 0.00000 0.00004 2.06591 R7 2.73313 -0.00013 0.00045 -0.00004 0.00041 2.73354 R8 2.05601 0.00000 -0.00012 -0.00003 -0.00015 2.05586 R9 2.62764 0.00003 -0.00022 -0.00003 -0.00025 2.62739 R10 2.06585 -0.00001 0.00004 0.00000 0.00004 2.06588 R11 2.66022 0.00007 0.00017 0.00015 0.00031 2.66053 R12 2.06522 -0.00001 0.00008 0.00001 0.00009 2.06531 R13 5.40208 -0.00001 0.00867 0.00160 0.01028 5.41236 R14 4.52147 -0.00001 0.00773 0.00053 0.00826 4.52973 R15 4.52524 -0.00002 0.00839 0.00080 0.00918 4.53442 R16 1.42355 0.00002 -0.00028 -0.00002 -0.00030 1.42325 R17 1.42350 0.00002 -0.00028 -0.00002 -0.00031 1.42319 A1 2.18422 -0.00004 0.00031 0.00002 0.00034 2.18456 A2 2.09578 0.00001 0.00032 0.00006 0.00038 2.09616 A3 2.00318 0.00004 -0.00063 -0.00008 -0.00072 2.00246 A4 1.01396 0.00004 -0.00104 0.00006 -0.00097 1.01299 A5 2.10454 0.00000 0.00010 0.00004 0.00014 2.10468 A6 2.07640 -0.00002 0.00020 -0.00001 0.00020 2.07660 A7 2.10224 0.00002 -0.00031 -0.00003 -0.00034 2.10190 A8 2.01012 0.00008 -0.00040 -0.00001 -0.00041 2.00970 A9 2.13662 -0.00004 0.00020 0.00000 0.00021 2.13683 A10 2.13645 -0.00004 0.00020 0.00000 0.00021 2.13666 A11 2.10445 0.00001 0.00010 0.00004 0.00014 2.10459 A12 2.10231 0.00002 -0.00031 -0.00003 -0.00034 2.10197 A13 2.07642 -0.00002 0.00021 -0.00001 0.00020 2.07662 A14 2.18431 -0.00004 0.00031 0.00002 0.00034 2.18465 A15 2.09575 0.00001 0.00030 0.00005 0.00035 2.09610 A16 2.00313 0.00004 -0.00061 -0.00007 -0.00069 2.00243 A17 1.01462 0.00004 -0.00081 0.00024 -0.00055 1.01407 A18 1.97873 0.00000 -0.00043 -0.00011 -0.00055 1.97818 A19 2.66368 0.00001 -0.00044 -0.00047 -0.00093 2.66275 A20 2.66520 0.00002 -0.00007 -0.00019 -0.00029 2.66490 A21 1.03268 0.00003 0.00017 -0.00001 0.00022 1.03290 A22 2.43275 -0.00003 0.00150 0.00032 0.00182 2.43457 A23 2.94704 -0.00002 0.00077 0.00027 0.00104 2.94808 A24 2.43526 -0.00004 0.00125 0.00020 0.00145 2.43671 A25 2.94883 -0.00002 0.00035 0.00005 0.00040 2.94923 A26 3.09613 -0.00002 -0.00332 -0.00219 -0.00552 3.09062 A27 3.09438 -0.00002 -0.00310 -0.00205 -0.00515 3.08922 D1 0.00054 -0.00002 0.00001 0.00003 0.00004 0.00059 D2 -3.14144 -0.00001 -0.00001 0.00001 -0.00001 -3.14144 D3 -3.14101 -0.00001 0.00010 0.00004 0.00014 -3.14088 D4 0.00019 0.00000 0.00007 0.00001 0.00009 0.00028 D5 -3.09065 0.00001 0.00367 0.00253 0.00621 -3.08445 D6 0.02080 0.00000 0.00146 0.00107 0.00254 0.02334 D7 -0.00032 0.00001 -0.00002 -0.00001 -0.00003 -0.00035 D8 3.03663 -0.00002 -0.00669 -0.00452 -0.01120 3.02543 D9 3.14124 0.00000 -0.00009 -0.00002 -0.00012 3.14112 D10 -0.10500 -0.00003 -0.00677 -0.00453 -0.01129 -0.11629 D11 0.04370 0.00001 0.00309 0.00217 0.00526 0.04897 D12 -0.00024 0.00001 0.00000 -0.00002 -0.00002 -0.00026 D13 -3.14157 0.00001 0.00001 0.00000 0.00001 -3.14156 D14 -3.14144 0.00000 0.00002 0.00001 0.00003 -3.14141 D15 0.00041 0.00000 0.00004 0.00002 0.00006 0.00047 D16 -0.00022 0.00001 0.00000 -0.00001 -0.00001 -0.00023 D17 -3.14135 0.00000 0.00002 0.00001 0.00004 -3.14131 D18 3.14111 0.00001 -0.00002 -0.00002 -0.00004 3.14107 D19 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D20 0.00046 -0.00002 0.00000 0.00003 0.00003 0.00048 D21 -3.14105 -0.00001 0.00010 0.00003 0.00014 -3.14091 D22 3.14159 -0.00001 -0.00002 0.00000 -0.00002 3.14157 D23 0.00009 0.00000 0.00008 0.00001 0.00009 0.00018 D24 -3.08958 0.00001 0.00345 0.00240 0.00586 -3.08372 D25 0.02064 0.00000 0.00139 0.00103 0.00242 0.02305 D26 -0.00019 0.00001 0.00001 -0.00002 -0.00001 -0.00019 D27 3.04014 -0.00003 -0.00728 -0.00488 -0.01215 3.02800 D28 3.14132 0.00000 -0.00009 -0.00002 -0.00011 3.14121 D29 -0.10153 -0.00004 -0.00738 -0.00488 -0.01225 -0.11379 D30 0.04446 0.00001 0.00289 0.00206 0.00495 0.04941 D31 -3.06740 0.00002 0.00523 0.00374 0.00897 -3.05844 D32 3.04192 -0.00003 -0.00687 -0.00439 -0.01126 3.03066 D33 -3.06823 0.00002 0.00488 0.00355 0.00842 -3.05981 D34 3.03911 -0.00003 -0.00679 -0.00432 -0.01111 3.02800 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023625 0.001800 NO RMS Displacement 0.005829 0.001200 NO Predicted change in Energy=-9.787505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:01:33 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 0.505793 -0.037151 -0.484989 2 6 0 0.173239 -0.038873 0.864997 3 6 0 1.205531 0.002262 1.877447 4 6 0 2.560456 0.043294 1.372535 5 6 0 2.805774 0.041420 0.003996 6 7 0 1.816677 0.002045 -0.997155 7 1 0 0.979381 0.002071 2.941596 8 1 0 -0.280662 -0.067722 -1.243277 9 1 0 -0.881513 -0.071405 1.150650 10 1 0 3.407800 0.075798 2.062520 11 1 0 3.832696 0.071944 -0.368775 12 1 0 1.093215 0.086816 -3.280830 13 1 0 0.732147 0.106193 -3.941504 14 1 0 3.404640 -0.086614 -2.793866 15 1 0 4.001778 -0.106695 -3.252356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390344 0.000000 3 C 2.464202 1.446504 0.000000 4 C 2.771012 2.441957 1.446528 0.000000 5 C 2.352699 2.770923 2.464169 1.390354 0.000000 6 N 1.407930 2.483984 2.938849 2.484017 1.407894 7 H 3.459379 2.227960 1.087914 2.227880 3.459299 8 H 1.092908 2.156775 3.457251 3.863515 3.330719 9 H 2.145019 1.093232 2.211202 3.451020 3.863111 10 H 3.863185 3.451029 2.211255 1.093219 2.145027 11 H 3.330719 3.863431 3.457219 2.156751 1.092913 12 H 2.859573 4.248533 5.160192 4.879395 3.704726 13 H 3.466883 4.841061 5.839099 5.620114 4.457700 14 H 3.706302 4.881753 5.163830 4.253048 2.864099 15 H 4.459268 5.622714 5.843436 4.846599 3.472203 6 7 8 9 10 6 N 0.000000 7 H 4.026763 0.000000 8 H 2.112883 4.371011 0.000000 9 H 3.449448 2.583759 2.468182 0.000000 10 H 3.449452 2.583685 4.955163 4.387639 0.000000 11 H 2.112837 4.370908 4.207609 4.955095 2.468146 12 H 2.397030 6.224043 2.462324 4.854132 5.823127 13 H 3.139465 6.888325 2.887293 5.344668 6.573305 14 H 2.399511 6.227781 3.998267 5.824993 4.859101 15 H 3.142041 6.892877 4.730456 6.575275 5.351077 11 12 13 14 15 11 H 0.000000 12 H 3.998130 0.000000 13 H 4.730641 0.753150 0.000000 14 H 2.467678 2.368522 2.914870 0.000000 15 H 2.894053 2.915132 3.348243 0.753120 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2595186 3.3959098 2.0648553 Leave Link 202 at Sun Jun 1 21:01:35 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5722104377 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 21:01:36 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= 1169 LenP2D= 5974. 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 21:01:38 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:01:39 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. of initial guess= 0.7612 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= -250.811132165493 Leave Link 401 at Sun Jun 1 21:01:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.559004654477 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559004654477 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.22D-05 MaxDP=8.65D-04 OVMax= 1.40D-03 Cycle 2 Pass 0 IDiag 1: E= -250.559016238532 Delta-E= -0.000011584055 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559016238532 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.107D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.88D-04 DE=-1.16D-05 OVMax= 2.93D-04 Cycle 3 Pass 0 IDiag 1: E= -250.559016214500 Delta-E= 0.000000024032 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559016238532 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 9.17D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-01 0.702D+00 0.365D+00 Coeff: -0.668D-01 0.702D+00 0.365D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.18D-04 DE= 2.40D-08 OVMax= 2.45D-04 Cycle 4 Pass 0 IDiag 1: E= -250.559016467182 Delta-E= -0.000000252681 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559016467182 IErMin= 4 ErrMin= 1.90D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.255D+00 0.193D+00 0.579D+00 Coeff: -0.266D-01 0.255D+00 0.193D+00 0.579D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=4.72D-05 DE=-2.53D-07 OVMax= 8.53D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.559029473561 Delta-E= -0.000013006379 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559029473561 IErMin= 1 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=4.72D-05 DE=-1.30D-05 OVMax= 1.89D-04 Cycle 6 Pass 1 IDiag 1: E= -250.559029508621 Delta-E= -0.000000035060 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559029508621 IErMin= 1 ErrMin= 1.79D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D+00 0.560D+00 Coeff: 0.440D+00 0.560D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=6.87D-05 DE=-3.51D-08 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559029515923 Delta-E= -0.000000007302 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559029515923 IErMin= 3 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 5.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.426D+00 0.585D+00 Coeff: -0.113D-01 0.426D+00 0.585D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=4.13D-05 DE=-7.30D-09 OVMax= 7.22D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559029524110 Delta-E= -0.000000008187 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559029524110 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.256D+00 0.402D+00 0.377D+00 Coeff: -0.345D-01 0.256D+00 0.402D+00 0.377D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=1.20D-05 DE=-8.19D-09 OVMax= 1.67D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559029525272 Delta-E= -0.000000001162 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559029525272 IErMin= 5 ErrMin= 7.65D-07 ErrMax= 7.65D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02-0.111D-02 0.131D-01 0.458D-01 0.944D+00 Coeff: -0.185D-02-0.111D-02 0.131D-01 0.458D-01 0.944D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=6.13D-06 DE=-1.16D-09 OVMax= 1.89D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559029525347 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559029525347 IErMin= 6 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-02-0.498D-01-0.664D-01-0.466D-01 0.402D+00 0.755D+00 Coeff: 0.574D-02-0.498D-01-0.664D-01-0.466D-01 0.402D+00 0.755D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.21D-06 DE=-7.54D-11 OVMax= 1.38D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559029525389 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559029525389 IErMin= 7 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-03 0.404D-02 0.389D-02-0.122D-01-0.560D+00 0.705D-01 Coeff-Com: 0.149D+01 Coeff: 0.710D-03 0.404D-02 0.389D-02-0.122D-01-0.560D+00 0.705D-01 Coeff: 0.149D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=6.17D-06 DE=-4.22D-11 OVMax= 2.14D-05 Cycle 12 Pass 1 IDiag 1: E= -250.559029525426 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559029525426 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.216D-01 0.294D-01 0.216D-01-0.302D+00-0.253D+00 Coeff-Com: 0.438D+00 0.105D+01 Coeff: -0.210D-02 0.216D-01 0.294D-01 0.216D-01-0.302D+00-0.253D+00 Coeff: 0.438D+00 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=3.09D-06 DE=-3.63D-11 OVMax= 1.04D-05 Cycle 13 Pass 1 IDiag 1: E= -250.559029525430 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559029525430 IErMin= 9 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 5.48D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.956D-02 0.136D-01 0.151D-01 0.137D-01-0.135D+00 Coeff-Com: -0.187D+00 0.492D+00 0.779D+00 Coeff: -0.125D-02 0.956D-02 0.136D-01 0.151D-01 0.137D-01-0.135D+00 Coeff: -0.187D+00 0.492D+00 0.779D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=8.90D-07 DE=-4.77D-12 OVMax= 2.65D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559029525433 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559029525433 IErMin=10 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 5.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.181D-02-0.240D-02-0.923D-03 0.484D-01 0.205D-01 Coeff-Com: -0.831D-01-0.876D-01 0.845D-01 0.102D+01 Coeff: 0.125D-03-0.181D-02-0.240D-02-0.923D-03 0.484D-01 0.205D-01 Coeff: -0.831D-01-0.876D-01 0.845D-01 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=1.51D-07 DE=-2.50D-12 OVMax= 2.17D-07 SCF Done: E(UB+HF-LYP) = -250.559029525 A.U. after 14 cycles Convg = 0.6110D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489634525060D+02 PE=-1.041350711960D+03 EE= 3.162560194907D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 21:02:04 2008, MaxMem= 62914560 cpu: 44.6 (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= 1169 LenP2D= 5974. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:02:05 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 21:02:06 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 21:02:13 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14309340D+00-3.83810437D-03 5.24371781D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019005 -0.000119862 -0.000342254 2 6 0.000113879 0.000043896 0.000421350 3 6 0.000105646 0.000001671 -0.000504120 4 6 -0.000278140 -0.000036258 0.000339874 5 6 0.000158200 0.000115011 -0.000299206 6 7 -0.000027441 -0.000002853 0.000133494 7 1 -0.000010845 0.000002634 0.000044108 8 1 -0.000048337 0.000014071 0.000093296 9 1 0.000004763 0.000005495 -0.000052066 10 1 0.000014790 -0.000002573 -0.000048188 11 1 0.000005975 -0.000014853 0.000106795 12 1 0.000090205 0.000060745 0.000105797 13 1 -0.000067109 0.000004065 -0.000047767 14 1 -0.000127532 -0.000063204 0.000062448 15 1 0.000084952 -0.000007986 -0.000013561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504120 RMS 0.000150693 Leave Link 716 at Sun Jun 1 21:02:14 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262787 RMS 0.000061959 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.58D+00 RLast= 3.85D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00039 0.00230 0.00230 0.00352 0.00661 Eigenvalues --- 0.01339 0.01537 0.01566 0.01694 0.01696 Eigenvalues --- 0.01759 0.01947 0.01983 0.02070 0.02981 Eigenvalues --- 0.05005 0.06302 0.12818 0.15942 0.15968 Eigenvalues --- 0.15988 0.15997 0.16000 0.18647 0.21681 Eigenvalues --- 0.22548 0.33395 0.35146 0.35251 0.35281 Eigenvalues --- 0.35372 0.36113 0.38412 0.39609 0.40296 Eigenvalues --- 0.44309 0.47268 0.50133 0.681281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.02055234D-06. Quartic linear search produced a step of 1.32847. Iteration 1 RMS(Cart)= 0.01434146 RMS(Int)= 0.00011292 Iteration 2 RMS(Cart)= 0.00011116 RMS(Int)= 0.00006271 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62737 0.00010 -0.00034 -0.00012 -0.00046 2.62691 R2 2.66060 0.00001 0.00045 0.00036 0.00079 2.66139 R3 2.06530 -0.00003 0.00011 0.00003 0.00014 2.06544 R4 5.40381 -0.00005 0.01065 0.00354 0.01423 5.41804 R5 2.73350 -0.00026 0.00054 0.00002 0.00055 2.73404 R6 2.06591 -0.00002 0.00005 0.00001 0.00006 2.06597 R7 2.73354 -0.00026 0.00055 0.00002 0.00056 2.73410 R8 2.05586 0.00005 -0.00020 -0.00009 -0.00029 2.05556 R9 2.62739 0.00010 -0.00033 -0.00012 -0.00045 2.62694 R10 2.06588 -0.00002 0.00005 0.00001 0.00006 2.06594 R11 2.66053 0.00002 0.00041 0.00034 0.00073 2.66126 R12 2.06531 -0.00003 0.00012 0.00003 0.00015 2.06546 R13 5.41236 -0.00005 0.01366 0.00587 0.01957 5.43193 R14 4.52973 0.00000 0.01097 0.00228 0.01322 4.54295 R15 4.53442 -0.00001 0.01219 0.00302 0.01519 4.54961 R16 1.42325 0.00007 -0.00040 -0.00011 -0.00050 1.42274 R17 1.42319 0.00008 -0.00041 -0.00011 -0.00052 1.42268 A1 2.18456 -0.00009 0.00045 0.00010 0.00059 2.18515 A2 2.09616 -0.00002 0.00051 0.00018 0.00070 2.09687 A3 2.00246 0.00010 -0.00096 -0.00028 -0.00130 2.00116 A4 1.01299 0.00009 -0.00129 0.00031 -0.00090 1.01209 A5 2.10468 -0.00002 0.00018 0.00010 0.00027 2.10495 A6 2.07660 -0.00004 0.00026 0.00004 0.00030 2.07691 A7 2.10190 0.00006 -0.00045 -0.00013 -0.00058 2.10133 A8 2.00970 0.00015 -0.00055 -0.00010 -0.00066 2.00904 A9 2.13683 -0.00008 0.00027 0.00005 0.00033 2.13715 A10 2.13666 -0.00008 0.00028 0.00005 0.00033 2.13699 A11 2.10459 -0.00002 0.00018 0.00010 0.00027 2.10487 A12 2.10197 0.00006 -0.00045 -0.00013 -0.00058 2.10139 A13 2.07662 -0.00004 0.00027 0.00003 0.00030 2.07692 A14 2.18465 -0.00009 0.00046 0.00010 0.00060 2.18524 A15 2.09610 -0.00002 0.00047 0.00016 0.00064 2.09675 A16 2.00243 0.00010 -0.00092 -0.00026 -0.00124 2.00120 A17 1.01407 0.00009 -0.00074 0.00081 0.00014 1.01421 A18 1.97818 0.00005 -0.00073 -0.00030 -0.00108 1.97711 A19 2.66275 -0.00003 -0.00124 -0.00173 -0.00316 2.65959 A20 2.66490 -0.00003 -0.00039 -0.00100 -0.00161 2.66330 A21 1.03290 0.00000 0.00029 -0.00053 0.00014 1.03305 A22 2.43457 -0.00003 0.00242 0.00186 0.00427 2.43884 A23 2.94808 -0.00002 0.00138 0.00153 0.00290 2.95098 A24 2.43671 -0.00003 0.00192 0.00145 0.00337 2.44008 A25 2.94923 -0.00002 0.00053 0.00085 0.00138 2.95060 A26 3.09062 -0.00003 -0.00733 -0.00649 -0.01384 3.07678 A27 3.08922 -0.00002 -0.00685 -0.00605 -0.01294 3.07628 D1 0.00059 -0.00002 0.00006 0.00008 0.00013 0.00072 D2 -3.14144 -0.00001 -0.00001 0.00001 -0.00002 -3.14146 D3 -3.14088 -0.00001 0.00018 0.00012 0.00034 -3.14054 D4 0.00028 0.00000 0.00012 0.00006 0.00019 0.00047 D5 -3.08445 0.00001 0.00825 0.00754 0.01588 -3.06857 D6 0.02334 0.00000 0.00337 0.00321 0.00663 0.02996 D7 -0.00035 0.00001 -0.00004 -0.00004 -0.00007 -0.00041 D8 3.02543 -0.00002 -0.01488 -0.01323 -0.02804 2.99739 D9 3.14112 0.00000 -0.00016 -0.00008 -0.00026 3.14086 D10 -0.11629 -0.00004 -0.01500 -0.01327 -0.02824 -0.14453 D11 0.04897 0.00001 0.00699 0.00641 0.01343 0.06240 D12 -0.00026 0.00001 -0.00003 -0.00004 -0.00007 -0.00033 D13 -3.14156 0.00001 0.00001 -0.00001 0.00001 -3.14156 D14 -3.14141 0.00000 0.00004 0.00003 0.00008 -3.14133 D15 0.00047 0.00000 0.00008 0.00006 0.00016 0.00063 D16 -0.00023 0.00001 -0.00002 -0.00003 -0.00005 -0.00028 D17 -3.14131 0.00000 0.00005 0.00004 0.00011 -3.14120 D18 3.14107 0.00001 -0.00006 -0.00007 -0.00012 3.14095 D19 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 D20 0.00048 -0.00002 0.00004 0.00008 0.00012 0.00060 D21 -3.14091 -0.00001 0.00018 0.00011 0.00033 -3.14058 D22 3.14157 -0.00001 -0.00003 0.00000 -0.00004 3.14153 D23 0.00018 0.00000 0.00012 0.00004 0.00018 0.00035 D24 -3.08372 0.00001 0.00779 0.00715 0.01504 -3.06868 D25 0.02305 0.00000 0.00321 0.00308 0.00633 0.02938 D26 -0.00019 0.00001 -0.00001 -0.00004 -0.00006 -0.00025 D27 3.02800 -0.00003 -0.01614 -0.01432 -0.03039 2.99761 D28 3.14121 0.00000 -0.00015 -0.00008 -0.00026 3.14094 D29 -0.11379 -0.00004 -0.01628 -0.01436 -0.03059 -0.14438 D30 0.04941 0.00001 0.00658 0.00607 0.01269 0.06210 D31 -3.05844 0.00003 0.01191 0.01096 0.02285 -3.03559 D32 3.03066 -0.00003 -0.01496 -0.01305 -0.02804 3.00262 D33 -3.05981 0.00003 0.01119 0.01036 0.02150 -3.03831 D34 3.02800 -0.00003 -0.01476 -0.01285 -0.02762 3.00038 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.059766 0.001800 NO RMS Displacement 0.014387 0.001200 NO Predicted change in Energy=-2.224959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:02:23 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 0.506093 -0.045358 -0.482932 2 6 0 0.173184 -0.047201 0.866715 3 6 0 1.204784 0.002444 1.879901 4 6 0 2.559650 0.051683 1.374716 5 6 0 2.805221 0.049175 0.006464 6 7 0 1.816940 0.001674 -0.995682 7 1 0 0.978392 0.002395 2.943840 8 1 0 -0.279430 -0.082057 -1.242024 9 1 0 -0.881365 -0.086213 1.152420 10 1 0 3.406432 0.090835 2.065094 11 1 0 3.831844 0.085610 -0.366834 12 1 0 1.091945 0.111972 -3.285128 13 1 0 0.733125 0.137820 -3.946501 14 1 0 3.407297 -0.111565 -2.799629 15 1 0 4.002841 -0.137833 -3.259431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390100 0.000000 3 C 2.464434 1.446793 0.000000 4 C 2.770807 2.441939 1.446823 0.000000 5 C 2.352538 2.770729 2.464416 1.390117 0.000000 6 N 1.408348 2.484521 2.940020 2.484534 1.408281 7 H 3.459496 2.228288 1.087758 2.228218 3.459432 8 H 1.092984 2.157047 3.457810 3.863366 3.330318 9 H 2.145014 1.093263 2.211133 3.450944 3.862961 10 H 3.863024 3.450951 2.211190 1.093249 2.145028 11 H 3.330353 3.863298 3.457771 2.156995 1.092993 12 H 2.867103 4.255262 5.167423 4.885893 3.711313 13 H 3.475832 4.849208 5.847030 5.626631 4.464009 14 H 3.713281 4.889347 5.173207 4.262666 2.874456 15 H 4.465954 5.630236 5.853335 4.857369 3.483581 6 7 8 9 10 6 N 0.000000 7 H 4.027778 0.000000 8 H 2.112454 4.371579 0.000000 9 H 3.450060 2.583744 2.468948 0.000000 10 H 3.450041 2.583679 4.955048 4.387428 0.000000 11 H 2.112423 4.371461 4.206738 4.954997 2.468861 12 H 2.404027 6.230966 2.468318 4.860562 5.829423 13 H 3.146510 6.896035 2.896172 5.353109 6.579366 14 H 2.407548 6.236987 4.002370 5.831978 4.868932 15 H 3.149950 6.902718 4.734014 6.581988 5.362700 11 12 13 14 15 11 H 0.000000 12 H 4.003021 0.000000 13 H 4.734849 0.752884 0.000000 14 H 2.477420 2.376244 2.920394 0.000000 15 H 2.906249 2.921708 3.352475 0.752847 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2582579 3.3887398 2.0627870 Leave Link 202 at Sun Jun 1 21:02:25 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5041388371 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 21:02:26 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= 1169 LenP2D= 5972. 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 21:02:27 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:02:28 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. of initial guess= 0.7612 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= -250.811013391594 Leave Link 401 at Sun Jun 1 21:02:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558943348158 DIIS: error= 9.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558943348158 IErMin= 1 ErrMin= 9.19D-04 ErrMax= 9.19D-04 EMaxC= 1.00D-01 BMatC= 9.95D-05 BMatP= 9.95D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=2.17D-03 OVMax= 3.55D-03 Cycle 2 Pass 0 IDiag 1: E= -250.559016439744 Delta-E= -0.000073091586 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559016439744 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 9.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.860D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.859D-01 0.109D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=5.72D-04 DE=-7.31D-05 OVMax= 7.05D-04 Cycle 3 Pass 0 IDiag 1: E= -250.559016753180 Delta-E= -0.000000313436 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559016753180 IErMin= 2 ErrMin= 1.47D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 2.02D-06 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: -0.687D-01 0.710D+00 0.359D+00 Coeff-En: 0.000D+00 0.373D+00 0.627D+00 Coeff: -0.289D-01 0.514D+00 0.514D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=6.38D-04 DE=-3.13D-07 OVMax= 7.53D-04 Cycle 4 Pass 0 IDiag 1: E= -250.559017267187 Delta-E= -0.000000514006 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559017267187 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 2.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.191D-01 0.163D+00 0.391D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.376D+00 0.624D+00 Coeff: -0.191D-01 0.163D+00 0.391D+00 0.466D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=2.59D-04 DE=-5.14D-07 OVMax= 4.14D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559017781927 Delta-E= -0.000000514740 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559017781927 IErMin= 5 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-03-0.338D-01 0.193D+00 0.323D+00 0.516D+00 Coeff: 0.997D-03-0.338D-01 0.193D+00 0.323D+00 0.516D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=4.64D-05 DE=-5.15D-07 OVMax= 6.64D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559033354566 Delta-E= -0.000015572639 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559033354566 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 6.57D-08 BMatP= 6.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=4.64D-05 DE=-1.56D-05 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559033403178 Delta-E= -0.000000048612 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559033403178 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 6.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.102D+01 Coeff: -0.230D-01 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.27D-05 DE=-4.86D-08 OVMax= 2.79D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559033403432 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559033403432 IErMin= 2 ErrMin= 2.51D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.577D+00 0.464D+00 Coeff: -0.410D-01 0.577D+00 0.464D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=1.72D-05 DE=-2.54D-10 OVMax= 3.12D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559033404447 Delta-E= -0.000000001015 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559033404447 IErMin= 4 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.171D+00 0.248D+00 0.596D+00 Coeff: -0.148D-01 0.171D+00 0.248D+00 0.596D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=6.06D-06 DE=-1.01D-09 OVMax= 1.39D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559033404546 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559033404546 IErMin= 5 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 7.25D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.152D-01 0.119D+00 0.377D+00 0.492D+00 Coeff: -0.294D-02 0.152D-01 0.119D+00 0.377D+00 0.492D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=3.43D-06 DE=-9.88D-11 OVMax= 1.07D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559033404600 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559033404600 IErMin= 6 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 7.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-02-0.593D-01 0.495D-02-0.980D-01 0.247D+00 0.901D+00 Coeff: 0.415D-02-0.593D-01 0.495D-02-0.980D-01 0.247D+00 0.901D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=5.41D-06 DE=-5.38D-11 OVMax= 1.71D-05 Cycle 12 Pass 1 IDiag 1: E= -250.559033404649 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559033404649 IErMin= 7 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.226D-01-0.216D-01-0.310D+00-0.177D+00 0.547D+00 Coeff-Com: 0.982D+00 Coeff: 0.274D-02-0.226D-01-0.216D-01-0.310D+00-0.177D+00 0.547D+00 Coeff: 0.982D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=4.72D-06 DE=-4.91D-11 OVMax= 1.69D-05 Cycle 13 Pass 1 IDiag 1: E= -250.559033404683 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559033404683 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.369D-01 0.134D-01-0.837D-01-0.200D+00-0.297D+00 Coeff-Com: 0.300D+00 0.123D+01 Coeff: -0.220D-02 0.369D-01 0.134D-01-0.837D-01-0.200D+00-0.297D+00 Coeff: 0.300D+00 0.123D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=4.17D-06 DE=-3.37D-11 OVMax= 1.43D-05 Cycle 14 Pass 1 IDiag 1: E= -250.559033404693 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559033404693 IErMin= 9 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 3.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.204D-01 0.117D-01 0.102D-01-0.561D-01-0.201D+00 Coeff-Com: -0.278D-01 0.537D+00 0.707D+00 Coeff: -0.145D-02 0.204D-01 0.117D-01 0.102D-01-0.561D-01-0.201D+00 Coeff: -0.278D-01 0.537D+00 0.707D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=6.24D-07 DE=-1.07D-11 OVMax= 1.91D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559033404693 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.559033404693 IErMin=10 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 7.24D-14 BMatP= 4.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04-0.840D-03 0.196D-02 0.245D-01 0.269D-01-0.533D-02 Coeff-Com: -0.794D-01-0.812D-01 0.266D+00 0.848D+00 Coeff: -0.412D-04-0.840D-03 0.196D-02 0.245D-01 0.269D-01-0.533D-02 Coeff: -0.794D-01-0.812D-01 0.266D+00 0.848D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.40D-07 DE= 2.84D-13 OVMax= 2.05D-07 SCF Done: E(UB+HF-LYP) = -250.559033405 A.U. after 15 cycles Convg = 0.6043D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489618080737D+02 PE=-1.041214051445D+03 EE= 3.161890711290D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 21:02:55 2008, MaxMem= 62914560 cpu: 46.1 (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= 5972. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:02:56 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 21:02:57 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 21:03:04 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14240614D+00-3.62807077D-03 5.18842391D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153260 -0.000136166 -0.000842313 2 6 0.000141819 0.000059639 0.000817252 3 6 0.000203709 0.000001313 -0.000964018 4 6 -0.000466952 -0.000050707 0.000689438 5 6 0.000219804 0.000129467 -0.000821155 6 7 -0.000135899 -0.000001969 0.000564956 7 1 -0.000028538 0.000003289 0.000128920 8 1 -0.000107065 0.000008600 0.000205811 9 1 0.000003752 0.000005259 -0.000100499 10 1 0.000036181 -0.000002406 -0.000092508 11 1 0.000009790 -0.000009063 0.000223461 12 1 0.000172358 0.000073484 0.000221228 13 1 -0.000125474 0.000006577 -0.000123717 14 1 -0.000237965 -0.000076264 0.000162160 15 1 0.000161222 -0.000011053 -0.000069016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964018 RMS 0.000318437 Leave Link 716 at Sun Jun 1 21:03:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453887 RMS 0.000119910 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.74D+00 RLast= 9.11D-02 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00010 0.00230 0.00230 0.00332 0.00591 Eigenvalues --- 0.01339 0.01540 0.01567 0.01696 0.01698 Eigenvalues --- 0.01760 0.01946 0.01983 0.02023 0.02962 Eigenvalues --- 0.04998 0.06325 0.13212 0.15919 0.15965 Eigenvalues --- 0.15992 0.16000 0.16002 0.19928 0.21679 Eigenvalues --- 0.23692 0.32782 0.35146 0.35251 0.35281 Eigenvalues --- 0.35336 0.36155 0.38412 0.39770 0.40288 Eigenvalues --- 0.44309 0.47637 0.50104 0.893091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.08152133D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05712510 RMS(Int)= 0.00193171 Iteration 2 RMS(Cart)= 0.00194461 RMS(Int)= 0.00099264 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00099263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62691 0.00025 -0.00092 -0.00058 -0.00152 2.62539 R2 2.66139 -0.00012 0.00158 0.00087 0.00227 2.66366 R3 2.06544 -0.00007 0.00029 0.00018 0.00047 2.06591 R4 5.41804 -0.00013 0.02846 0.01813 0.04709 5.46513 R5 2.73404 -0.00045 0.00109 0.00072 0.00158 2.73562 R6 2.06597 -0.00003 0.00012 0.00005 0.00017 2.06614 R7 2.73410 -0.00045 0.00112 0.00074 0.00162 2.73572 R8 2.05556 0.00013 -0.00059 -0.00037 -0.00095 2.05461 R9 2.62694 0.00024 -0.00090 -0.00055 -0.00146 2.62548 R10 2.06594 -0.00003 0.00012 0.00005 0.00017 2.06611 R11 2.66126 -0.00010 0.00146 0.00078 0.00201 2.66328 R12 2.06546 -0.00007 0.00030 0.00019 0.00049 2.06595 R13 5.43193 -0.00014 0.03914 0.02797 0.06772 5.49966 R14 4.54295 0.00003 0.02645 0.01423 0.04033 4.58328 R15 4.54961 0.00002 0.03037 0.01750 0.04742 4.59703 R16 1.42274 0.00017 -0.00101 -0.00056 -0.00157 1.42118 R17 1.42268 0.00017 -0.00103 -0.00057 -0.00160 1.42107 A1 2.18515 -0.00015 0.00119 0.00061 0.00254 2.18769 A2 2.09687 -0.00007 0.00141 0.00104 0.00253 2.09940 A3 2.00116 0.00022 -0.00259 -0.00165 -0.00507 1.99609 A4 1.01209 0.00017 -0.00180 0.00053 -0.00025 1.01184 A5 2.10495 -0.00006 0.00054 0.00027 0.00071 2.10566 A6 2.07691 -0.00007 0.00061 0.00050 0.00120 2.07810 A7 2.10133 0.00013 -0.00115 -0.00077 -0.00191 2.09942 A8 2.00904 0.00027 -0.00132 -0.00070 -0.00226 2.00678 A9 2.13715 -0.00014 0.00065 0.00035 0.00112 2.13827 A10 2.13699 -0.00014 0.00067 0.00036 0.00114 2.13813 A11 2.10487 -0.00006 0.00055 0.00028 0.00073 2.10560 A12 2.10139 0.00013 -0.00116 -0.00077 -0.00192 2.09948 A13 2.07692 -0.00007 0.00061 0.00049 0.00118 2.07811 A14 2.18524 -0.00015 0.00119 0.00061 0.00254 2.18779 A15 2.09675 -0.00006 0.00128 0.00094 0.00228 2.09903 A16 2.00120 0.00022 -0.00247 -0.00155 -0.00483 1.99637 A17 1.01421 0.00016 0.00029 0.00255 0.00385 1.01806 A18 1.97711 0.00015 -0.00215 -0.00106 -0.00426 1.97285 A19 2.65959 -0.00011 -0.00631 -0.00789 -0.01677 2.64282 A20 2.66330 -0.00012 -0.00321 -0.00495 -0.01101 2.65229 A21 1.03305 -0.00006 0.00028 -0.00070 0.00570 1.03875 A22 2.43884 -0.00003 0.00854 0.00906 0.01747 2.45630 A23 2.95098 -0.00004 0.00580 0.00724 0.01283 2.96380 A24 2.44008 -0.00003 0.00674 0.00728 0.01388 2.45396 A25 2.95060 -0.00003 0.00275 0.00431 0.00685 2.95745 A26 3.07678 -0.00004 -0.02769 -0.02734 -0.05547 3.02131 A27 3.07628 -0.00003 -0.02588 -0.02554 -0.05205 3.02423 D1 0.00072 -0.00002 0.00027 0.00026 0.00049 0.00121 D2 -3.14146 -0.00001 -0.00004 -0.00003 -0.00046 3.14126 D3 -3.14054 -0.00001 0.00068 0.00063 0.00194 -3.13860 D4 0.00047 0.00000 0.00038 0.00035 0.00099 0.00146 D5 -3.06857 0.00002 0.03176 0.03188 0.06533 -3.00324 D6 0.02996 0.00001 0.01325 0.01360 0.02771 0.05767 D7 -0.00041 0.00001 -0.00013 -0.00010 -0.00015 -0.00056 D8 2.99739 -0.00002 -0.05608 -0.05503 -0.10971 2.88768 D9 3.14086 0.00000 -0.00052 -0.00046 -0.00152 3.13934 D10 -0.14453 -0.00004 -0.05647 -0.05538 -0.11108 -0.25561 D11 0.06240 0.00001 0.02686 0.02690 0.05430 0.11670 D12 -0.00033 0.00001 -0.00014 -0.00014 -0.00032 -0.00065 D13 -3.14156 0.00001 0.00001 0.00001 0.00001 -3.14154 D14 -3.14133 0.00000 0.00017 0.00014 0.00065 -3.14068 D15 0.00063 0.00000 0.00032 0.00029 0.00098 0.00161 D16 -0.00028 0.00001 -0.00009 -0.00010 -0.00015 -0.00043 D17 -3.14120 0.00000 0.00022 0.00022 0.00082 -3.14039 D18 3.14095 0.00001 -0.00025 -0.00025 -0.00048 3.14046 D19 0.00002 0.00000 0.00007 0.00007 0.00049 0.00051 D20 0.00060 -0.00002 0.00023 0.00027 0.00052 0.00112 D21 -3.14058 -0.00001 0.00066 0.00060 0.00189 -3.13869 D22 3.14153 -0.00001 -0.00008 -0.00005 -0.00043 3.14110 D23 0.00035 0.00000 0.00035 0.00029 0.00093 0.00128 D24 -3.06868 0.00002 0.03008 0.03025 0.06214 -3.00653 D25 0.02938 0.00001 0.01265 0.01301 0.02643 0.05581 D26 -0.00025 0.00001 -0.00012 -0.00016 -0.00037 -0.00062 D27 2.99761 -0.00002 -0.06078 -0.05969 -0.11907 2.87854 D28 3.14094 0.00000 -0.00053 -0.00048 -0.00166 3.13929 D29 -0.14438 -0.00004 -0.06119 -0.06001 -0.12036 -0.26474 D30 0.06210 0.00001 0.02538 0.02548 0.05147 0.11356 D31 -3.03559 0.00003 0.04570 0.04547 0.09057 -2.94502 D32 3.00262 -0.00005 -0.05607 -0.05507 -0.11140 2.89122 D33 -3.03831 0.00003 0.04300 0.04288 0.08496 -2.95335 D34 3.00038 -0.00005 -0.05524 -0.05415 -0.10938 2.89099 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.243090 0.001800 NO RMS Displacement 0.057967 0.001200 NO Predicted change in Energy=-4.371244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:03:06 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 0.508816 -0.078694 -0.476961 2 6 0 0.174205 -0.081331 0.871438 3 6 0 1.202360 0.003030 1.887018 4 6 0 2.556181 0.086011 1.380985 5 6 0 2.802609 0.081160 0.013677 6 7 0 1.818510 0.000639 -0.991967 7 1 0 0.974963 0.003364 2.950225 8 1 0 -0.272606 -0.139832 -1.239060 9 1 0 -0.879114 -0.146678 1.157214 10 1 0 3.400371 0.151967 2.072635 11 1 0 3.827637 0.141364 -0.361684 12 1 0 1.088748 0.213973 -3.295084 13 1 0 0.739481 0.266458 -3.959044 14 1 0 3.413111 -0.213093 -2.816608 15 1 0 4.001680 -0.264954 -3.281795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389298 0.000000 3 C 2.464970 1.447627 0.000000 4 C 2.769619 2.441608 1.447683 0.000000 5 C 2.351120 2.769597 2.465017 1.389346 0.000000 6 N 1.409548 2.486511 2.944181 2.486433 1.409345 7 H 3.459715 2.229292 1.087253 2.229258 3.459719 8 H 1.093231 2.158069 3.459523 3.862340 3.327932 9 H 2.145110 1.093352 2.210783 3.450430 3.861952 10 H 3.861960 3.450428 2.210857 1.093338 2.145144 11 H 3.328106 3.862351 3.459462 2.157907 1.093254 12 H 2.892022 4.275920 5.187637 4.902586 3.728653 13 H 3.506742 4.875864 5.870272 5.643480 4.480328 14 H 3.731881 4.910148 5.201752 4.294599 2.910293 15 H 4.483513 5.650896 5.884270 4.894299 3.523876 6 7 8 9 10 6 N 0.000000 7 H 4.031434 0.000000 8 H 2.110345 4.373448 0.000000 9 H 3.452225 2.583603 2.471847 0.000000 10 H 3.452096 2.583573 4.954113 4.386477 0.000000 11 H 2.110367 4.373275 4.202482 4.954142 2.471553 12 H 2.425368 6.249895 2.491124 4.881138 5.844643 13 H 3.168361 6.918285 2.930479 5.382065 6.593527 14 H 2.432641 6.264805 4.009804 5.849689 4.902869 15 H 3.174914 6.933331 4.738981 6.598556 5.404194 11 12 13 14 15 11 H 0.000000 12 H 4.013928 0.000000 13 H 4.742716 0.752054 0.000000 14 H 2.514781 2.411220 2.946765 0.000000 15 H 2.953377 2.952070 3.373871 0.751999 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2536216 3.3642235 2.0579702 Leave Link 202 at Sun Jun 1 21:03:08 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.3009388057 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 21:03:09 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= 1169 LenP2D= 5964. 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 21:03:12 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:03:13 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. of initial guess= 0.7612 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= -250.810413570939 Leave Link 401 at Sun Jun 1 21:03:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.557790549478 DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.557790549478 IErMin= 1 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.233 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.84D-04 MaxDP=8.76D-03 OVMax= 1.45D-02 Cycle 2 Pass 0 IDiag 1: E= -250.558366112311 Delta-E= -0.000575562833 Rises=F Damp=T DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558366112311 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 4.96D-04 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.98D-04 MaxDP=5.40D-03 DE=-5.76D-04 OVMax= 2.48D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559011489412 Delta-E= -0.000645377100 Rises=F Damp=F DIIS: error= 6.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559011489412 IErMin= 3 ErrMin= 6.07D-04 ErrMax= 6.07D-04 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 4.96D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 Coeff-Com: -0.762D+00 0.139D+01 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.758D+00 0.138D+01 0.377D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=1.46D-03 DE=-6.45D-04 OVMax= 1.73D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559021565308 Delta-E= -0.000010075896 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559021565308 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 4.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.138D+00 0.248D+00 0.194D+00 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.330D-01 0.967D+00 Coeff: -0.138D+00 0.247D+00 0.194D+00 0.697D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.85D-04 DE=-1.01D-05 OVMax= 6.85D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559022043813 Delta-E= -0.000000478505 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559022043813 IErMin= 5 ErrMin= 8.56D-05 ErrMax= 8.56D-05 EMaxC= 1.00D-01 BMatC= 8.03D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-01-0.692D-01 0.633D-01 0.479D+00 0.490D+00 Coeff: 0.366D-01-0.692D-01 0.633D-01 0.479D+00 0.490D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=1.83D-04 DE=-4.79D-07 OVMax= 2.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559049380322 Delta-E= -0.000027336509 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559049380322 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=1.83D-04 DE=-2.73D-05 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559049434671 Delta-E= -0.000000054349 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559049434671 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D+00 0.769D+00 Coeff: 0.231D+00 0.769D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.30D-05 DE=-5.43D-08 OVMax= 5.84D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559049435202 Delta-E= -0.000000000531 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559049435202 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-01 0.508D+00 0.527D+00 Coeff: -0.351D-01 0.508D+00 0.527D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.79D-05 DE=-5.31D-10 OVMax= 3.61D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559049440951 Delta-E= -0.000000005749 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559049440951 IErMin= 4 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.203D+00 0.230D+00 0.586D+00 Coeff: -0.200D-01 0.203D+00 0.230D+00 0.586D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=6.10D-06 DE=-5.75D-09 OVMax= 1.21D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559049441007 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559049441007 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-02 0.610D-01 0.800D-01 0.448D+00 0.420D+00 Coeff: -0.899D-02 0.610D-01 0.800D-01 0.448D+00 0.420D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=2.45D-06 DE=-5.59D-11 OVMax= 5.75D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559049441075 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559049441075 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.256D-01-0.233D-01 0.463D-01 0.116D+00 0.885D+00 Coeff: 0.140D-02-0.256D-01-0.233D-01 0.463D-01 0.116D+00 0.885D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.59D-06 DE=-6.75D-11 OVMax= 6.92D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559049441086 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559049441086 IErMin= 7 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.199D-01-0.206D-01-0.436D-01-0.228D-01 0.424D+00 Coeff-Com: 0.681D+00 Coeff: 0.194D-02-0.199D-01-0.206D-01-0.436D-01-0.228D-01 0.424D+00 Coeff: 0.681D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=1.18D-06 DE=-1.15D-11 OVMax= 4.13D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559049441092 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559049441092 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 9.57D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-03 0.117D-01 0.127D-01-0.778D-02-0.450D-01-0.366D+00 Coeff-Com: -0.259D-03 0.140D+01 Coeff: -0.773D-03 0.117D-01 0.127D-01-0.778D-02-0.450D-01-0.366D+00 Coeff: -0.259D-03 0.140D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.82D-06 DE=-6.14D-12 OVMax= 5.99D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559049441099 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559049441099 IErMin= 9 ErrMin= 6.95D-08 ErrMax= 6.95D-08 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 9.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.139D-01 0.155D-01 0.192D-01-0.721D-02-0.320D+00 Coeff-Com: -0.245D+00 0.569D+00 0.955D+00 Coeff: -0.118D-02 0.139D-01 0.155D-01 0.192D-01-0.721D-02-0.320D+00 Coeff: -0.245D+00 0.569D+00 0.955D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.84D-08 MaxDP=1.13D-06 DE=-6.14D-12 OVMax= 3.65D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559049441100 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559049441100 IErMin=10 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.823D-03 0.133D-02 0.974D-02 0.129D-01 0.116D-01 Coeff-Com: -0.910D-01-0.343D+00 0.451D+00 0.947D+00 Coeff: -0.164D-03 0.823D-03 0.133D-02 0.974D-02 0.129D-01 0.116D-01 Coeff: -0.910D-01-0.343D+00 0.451D+00 0.947D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=5.44D-07 DE=-1.02D-12 OVMax= 1.98D-06 Cycle 16 Pass 1 IDiag 1: E= -250.559049441100 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559049441100 IErMin=11 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-04-0.116D-02-0.103D-02 0.177D-02 0.710D-02 0.420D-01 Coeff-Com: -0.112D-02-0.180D+00 0.788D-01 0.342D+00 0.712D+00 Coeff: 0.549D-04-0.116D-02-0.103D-02 0.177D-02 0.710D-02 0.420D-01 Coeff: -0.112D-02-0.180D+00 0.788D-01 0.342D+00 0.712D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=4.93D-08 DE=-2.27D-13 OVMax= 7.16D-08 SCF Done: E(UB+HF-LYP) = -250.559049441 A.U. after 16 cycles Convg = 0.2048D-08 -V/T = 2.0064 S**2 = 0.7612 KE= 2.489582430905D+02 PE=-1.040805900791D+03 EE= 3.159876694538D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7500 Leave Link 502 at Sun Jun 1 21:03:41 2008, MaxMem= 62914560 cpu: 49.7 (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= 1169 LenP2D= 5964. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:03:42 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 21:03:43 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 21:03:50 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14153168D+00-3.10757550D-03 5.04897432D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436398 -0.000172142 -0.002637808 2 6 0.000220580 0.000148310 0.002061146 3 6 0.000504946 -0.000001978 -0.002366792 4 6 -0.001054001 -0.000135318 0.001786519 5 6 0.000759089 0.000167096 -0.002544118 6 7 -0.000540574 -0.000010075 0.002121294 7 1 -0.000086525 0.000005651 0.000404481 8 1 -0.000374028 -0.000050327 0.000622841 9 1 0.000001117 -0.000008182 -0.000283818 10 1 0.000116972 0.000009347 -0.000259465 11 1 0.000067607 0.000047935 0.000676535 12 1 0.000478784 0.000112573 0.000591538 13 1 -0.000326957 0.000023871 -0.000386451 14 1 -0.000624874 -0.000102418 0.000478443 15 1 0.000421466 -0.000034343 -0.000264344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637808 RMS 0.000901831 Leave Link 716 at Sun Jun 1 21:03:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000958763 RMS 0.000327860 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 14 15 16 17 18 19 20 21 22 23 24 Trust test= 3.67D+00 RLast= 3.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00230 0.00230 0.00303 0.00532 Eigenvalues --- 0.01335 0.01561 0.01574 0.01702 0.01710 Eigenvalues --- 0.01765 0.01946 0.01982 0.01983 0.02952 Eigenvalues --- 0.04961 0.06450 0.13270 0.15780 0.15912 Eigenvalues --- 0.15947 0.15980 0.16000 0.21177 0.21665 Eigenvalues --- 0.25329 0.34400 0.35146 0.35251 0.35281 Eigenvalues --- 0.35410 0.36767 0.38413 0.40240 0.41420 Eigenvalues --- 0.44307 0.49147 0.49919 2.037561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.60831477D-06. Quartic linear search produced a step of 0.49064. Iteration 1 RMS(Cart)= 0.04060493 RMS(Int)= 0.00128537 Iteration 2 RMS(Cart)= 0.00109361 RMS(Int)= 0.00091402 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00091402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00069 -0.00074 -0.00021 -0.00097 2.62443 R2 2.66366 -0.00036 0.00111 0.00056 0.00157 2.66523 R3 2.06591 -0.00016 0.00023 0.00006 0.00029 2.06620 R4 5.46513 -0.00039 0.02310 0.00778 0.03133 5.49646 R5 2.73562 -0.00095 0.00077 0.00006 0.00058 2.73620 R6 2.06614 -0.00007 0.00008 -0.00001 0.00008 2.06621 R7 2.73572 -0.00096 0.00080 0.00007 0.00061 2.73634 R8 2.05461 0.00041 -0.00047 -0.00016 -0.00063 2.05398 R9 2.62548 0.00067 -0.00071 -0.00020 -0.00093 2.62456 R10 2.06611 -0.00007 0.00008 0.00000 0.00008 2.06619 R11 2.66328 -0.00029 0.00099 0.00053 0.00138 2.66465 R12 2.06595 -0.00017 0.00024 0.00007 0.00031 2.06626 R13 5.49966 -0.00045 0.03323 0.01189 0.04565 5.54531 R14 4.58328 0.00016 0.01979 0.00436 0.02383 4.60712 R15 4.59703 0.00016 0.02327 0.00534 0.02822 4.62524 R16 1.42118 0.00050 -0.00077 -0.00016 -0.00093 1.42024 R17 1.42107 0.00050 -0.00079 -0.00016 -0.00094 1.42013 A1 2.18769 -0.00050 0.00125 0.00014 0.00213 2.18983 A2 2.09940 -0.00022 0.00124 0.00043 0.00165 2.10105 A3 1.99609 0.00072 -0.00249 -0.00057 -0.00379 1.99231 A4 1.01184 0.00055 -0.00012 0.00150 0.00226 1.01410 A5 2.10566 -0.00016 0.00035 0.00015 0.00040 2.10606 A6 2.07810 -0.00020 0.00059 0.00006 0.00074 2.07884 A7 2.09942 0.00036 -0.00094 -0.00021 -0.00114 2.09827 A8 2.00678 0.00071 -0.00111 -0.00015 -0.00148 2.00530 A9 2.13827 -0.00035 0.00055 0.00008 0.00073 2.13901 A10 2.13813 -0.00036 0.00056 0.00008 0.00075 2.13888 A11 2.10560 -0.00017 0.00036 0.00015 0.00042 2.10602 A12 2.09948 0.00037 -0.00094 -0.00021 -0.00115 2.09833 A13 2.07811 -0.00020 0.00058 0.00006 0.00073 2.07883 A14 2.18779 -0.00050 0.00125 0.00014 0.00214 2.18992 A15 2.09903 -0.00019 0.00112 0.00039 0.00149 2.10051 A16 1.99637 0.00069 -0.00237 -0.00054 -0.00363 1.99274 A17 1.01806 0.00050 0.00189 0.00244 0.00520 1.02326 A18 1.97285 0.00063 -0.00209 -0.00043 -0.00361 1.96924 A19 2.64282 -0.00044 -0.00823 -0.00514 -0.01548 2.62734 A20 2.65229 -0.00049 -0.00540 -0.00388 -0.01158 2.64071 A21 1.03875 -0.00023 0.00280 0.00028 0.00878 1.04753 A22 2.45630 -0.00008 0.00857 0.00233 0.01070 2.46701 A23 2.96380 -0.00011 0.00629 0.00157 0.00761 2.97141 A24 2.45396 -0.00005 0.00681 0.00168 0.00829 2.46225 A25 2.95745 -0.00005 0.00336 0.00044 0.00354 2.96099 A26 3.02131 -0.00010 -0.02722 -0.01100 -0.03869 2.98261 A27 3.02423 -0.00009 -0.02554 -0.01032 -0.03647 2.98776 D1 0.00121 -0.00004 0.00024 -0.00002 0.00021 0.00142 D2 3.14126 -0.00003 -0.00023 -0.00011 -0.00071 3.14055 D3 -3.13860 0.00000 0.00095 0.00053 0.00210 -3.13650 D4 0.00146 0.00001 0.00048 0.00043 0.00118 0.00263 D5 -3.00324 0.00010 0.03205 0.01328 0.04696 -2.95628 D6 0.05767 0.00007 0.01360 0.00584 0.02024 0.07791 D7 -0.00056 0.00002 -0.00007 0.00005 0.00004 -0.00053 D8 2.88768 0.00003 -0.05383 -0.02083 -0.07330 2.81438 D9 3.13934 -0.00002 -0.00075 -0.00046 -0.00174 3.13759 D10 -0.25561 -0.00001 -0.05450 -0.02134 -0.07508 -0.33069 D11 0.11670 0.00004 0.02664 0.01080 0.03798 0.15467 D12 -0.00065 0.00002 -0.00015 -0.00002 -0.00020 -0.00085 D13 -3.14154 0.00002 0.00001 0.00004 0.00004 -3.14150 D14 -3.14068 0.00001 0.00032 0.00008 0.00073 -3.13996 D15 0.00161 0.00001 0.00048 0.00014 0.00097 0.00258 D16 -0.00043 0.00002 -0.00007 0.00001 -0.00004 -0.00047 D17 -3.14039 0.00001 0.00040 0.00013 0.00088 -3.13951 D18 3.14046 0.00002 -0.00024 -0.00005 -0.00028 3.14018 D19 0.00051 0.00001 0.00024 0.00006 0.00064 0.00115 D20 0.00112 -0.00004 0.00026 0.00003 0.00031 0.00143 D21 -3.13869 0.00000 0.00093 0.00050 0.00204 -3.13666 D22 3.14110 -0.00003 -0.00021 -0.00009 -0.00060 3.14050 D23 0.00128 0.00001 0.00046 0.00039 0.00113 0.00241 D24 -3.00653 0.00010 0.03049 0.01274 0.04494 -2.96159 D25 0.05581 0.00006 0.01297 0.00564 0.01933 0.07514 D26 -0.00062 0.00002 -0.00018 -0.00006 -0.00030 -0.00092 D27 2.87854 0.00003 -0.05842 -0.02272 -0.07978 2.79876 D28 3.13929 -0.00001 -0.00081 -0.00051 -0.00193 3.13736 D29 -0.26474 -0.00001 -0.05905 -0.02317 -0.08141 -0.34615 D30 0.11356 0.00004 0.02525 0.01033 0.03615 0.14972 D31 -2.94502 0.00006 0.04444 0.01785 0.06153 -2.88349 D32 2.89122 -0.00012 -0.05466 -0.02193 -0.07662 2.81460 D33 -2.95335 0.00006 0.04169 0.01686 0.05752 -2.89583 D34 2.89099 -0.00012 -0.05367 -0.02128 -0.07478 2.81622 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.173009 0.001800 NO RMS Displacement 0.041124 0.001200 NO Predicted change in Energy=-5.250151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:03:52 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 0.511963 -0.102454 -0.474016 2 6 0 0.176044 -0.105887 0.873528 3 6 0 1.200962 0.003299 1.890454 4 6 0 2.553229 0.110664 1.383928 5 6 0 2.800312 0.104420 0.017241 6 7 0 1.820115 0.000332 -0.991068 7 1 0 0.972806 0.003722 2.953157 8 1 0 -0.266229 -0.180380 -1.238107 9 1 0 -0.876001 -0.190013 1.159242 10 1 0 3.395206 0.195543 2.076278 11 1 0 3.823900 0.181148 -0.359511 12 1 0 1.087042 0.286423 -3.298557 13 1 0 0.743357 0.358010 -3.963087 14 1 0 3.415064 -0.285550 -2.825468 15 1 0 3.999182 -0.355894 -3.293024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388786 0.000000 3 C 2.465080 1.447935 0.000000 4 C 2.768419 2.440986 1.448007 0.000000 5 C 2.349611 2.768436 2.465172 1.388856 0.000000 6 N 1.410380 2.488167 2.947292 2.488018 1.410073 7 H 3.459647 2.229731 1.086919 2.229720 3.459699 8 H 1.093385 2.158740 3.460387 3.861233 3.325760 9 H 2.145144 1.093393 2.210387 3.449711 3.860846 10 H 3.860815 3.449706 2.210475 1.093379 2.145189 11 H 3.326029 3.861298 3.460315 2.158506 1.093417 12 H 2.908604 4.288370 5.197978 4.909813 3.736701 13 H 3.526923 4.891819 5.882105 5.650432 4.487581 14 H 3.740434 4.919969 5.217816 4.314946 2.934449 15 H 4.491296 5.660304 5.901483 4.917554 3.550639 6 7 8 9 10 6 N 0.000000 7 H 4.034211 0.000000 8 H 2.108676 4.374448 0.000000 9 H 3.453854 2.583360 2.473702 0.000000 10 H 3.453640 2.583357 4.953037 4.385524 0.000000 11 H 2.108723 4.374241 4.199022 4.953124 2.473268 12 H 2.437981 6.259145 2.508924 4.894130 5.850191 13 H 3.181232 6.929112 2.955442 5.400084 6.597926 14 H 2.447572 6.280191 4.010323 5.856644 4.925338 15 H 3.189707 6.950040 4.737849 6.604362 5.431232 11 12 13 14 15 11 H 0.000000 12 H 4.017395 0.000000 13 H 4.744132 0.751561 0.000000 14 H 2.542813 2.443492 2.974284 0.000000 15 H 2.987413 2.982140 3.399859 0.751499 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2488273 3.3482006 2.0566053 Leave Link 202 at Sun Jun 1 21:03:54 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.1843238641 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 21:03:55 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= 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 21:03:57 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:03:58 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. of initial guess= 0.7612 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= -250.810007449478 Leave Link 401 at Sun Jun 1 21:04:00 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558392329718 DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558392329718 IErMin= 1 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 8.45D-04 BMatP= 8.45D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.62D-04 MaxDP=6.19D-03 OVMax= 1.04D-02 Cycle 2 Pass 0 IDiag 1: E= -250.558688559049 Delta-E= -0.000296229331 Rises=F Damp=T DIIS: error= 1.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558688559049 IErMin= 2 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 8.45D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=3.83D-03 DE=-2.96D-04 OVMax= 1.77D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559021771677 Delta-E= -0.000333212628 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559021771677 IErMin= 3 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.760D+00 0.138D+01 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.757D+00 0.138D+01 0.378D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=9.44D-04 DE=-3.33D-04 OVMax= 1.17D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559025939509 Delta-E= -0.000004167832 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559025939509 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.877D-01 0.156D+00 0.196D+00 0.735D+00 Coeff-En: 0.000D+00 0.000D+00 0.559D-01 0.944D+00 Coeff: -0.876D-01 0.156D+00 0.196D+00 0.736D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.55D-04 DE=-4.17D-06 OVMax= 4.68D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559026182709 Delta-E= -0.000000243200 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559026182709 IErMin= 5 ErrMin= 5.49D-05 ErrMax= 5.49D-05 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-01-0.777D-01 0.738D-01 0.489D+00 0.474D+00 Coeff: 0.414D-01-0.777D-01 0.738D-01 0.489D+00 0.474D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=1.16D-04 DE=-2.43D-07 OVMax= 1.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559061218454 Delta-E= -0.000035035745 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559061218454 IErMin= 1 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 9.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=1.16D-04 DE=-3.50D-05 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559061275152 Delta-E= -0.000000056698 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559061275152 IErMin= 2 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 9.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D+00 0.871D+00 Coeff: 0.129D+00 0.871D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=3.65D-05 DE=-5.67D-08 OVMax= 4.08D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559061273936 Delta-E= 0.000000001216 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559061275152 IErMin= 2 ErrMin= 6.25D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.572D+00 0.468D+00 Coeff: -0.398D-01 0.572D+00 0.468D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.05D-05 DE= 1.22D-09 OVMax= 2.41D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559061278720 Delta-E= -0.000000004784 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559061278720 IErMin= 4 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 4.77D-11 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.119D+00 0.112D+00 0.780D+00 Coeff: -0.116D-01 0.119D+00 0.112D+00 0.780D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.28D-06 DE=-4.78D-09 OVMax= 6.71D-06 Cycle 10 Pass 1 IDiag 1: E= -250.559061278745 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559061278745 IErMin= 5 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 4.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-03-0.149D-01-0.527D-02 0.272D+00 0.748D+00 Coeff: -0.298D-03-0.149D-01-0.527D-02 0.272D+00 0.748D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.90D-08 MaxDP=1.28D-06 DE=-2.51D-11 OVMax= 4.53D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559061278754 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559061278754 IErMin= 6 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.258D-01-0.196D-01-0.121D-01 0.331D+00 0.725D+00 Coeff: 0.187D-02-0.258D-01-0.196D-01-0.121D-01 0.331D+00 0.725D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.11D-06 DE=-8.75D-12 OVMax= 3.88D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559061278758 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559061278758 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 2.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.332D-02-0.247D-02-0.434D-01-0.530D-01 0.218D+00 Coeff-Com: 0.884D+00 Coeff: 0.454D-03-0.332D-02-0.247D-02-0.434D-01-0.530D-01 0.218D+00 Coeff: 0.884D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=8.23D-07 DE=-4.15D-12 OVMax= 3.03D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559061278759 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559061278759 IErMin= 8 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 8.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-03 0.148D-01 0.122D-01-0.914D-02-0.230D+00-0.259D+00 Coeff-Com: 0.342D+00 0.113D+01 Coeff: -0.987D-03 0.148D-01 0.122D-01-0.914D-02-0.230D+00-0.259D+00 Coeff: 0.342D+00 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.11D-06 DE=-1.14D-12 OVMax= 3.95D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559061278762 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559061278762 IErMin= 9 ErrMin= 4.80D-08 ErrMax= 4.80D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 3.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-03 0.544D-02 0.489D-02 0.150D-01-0.451D-01-0.123D+00 Coeff-Com: -0.409D+00 0.445D+00 0.111D+01 Coeff: -0.448D-03 0.544D-02 0.489D-02 0.150D-01-0.451D-01-0.123D+00 Coeff: -0.409D+00 0.445D+00 0.111D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=7.72D-07 DE=-2.61D-12 OVMax= 2.60D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559061278765 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559061278765 IErMin=10 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 6.97D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04 0.221D-03 0.600D-03 0.156D-01 0.229D-01-0.203D-01 Coeff-Com: -0.364D+00 0.816D-01 0.760D+00 0.504D+00 Coeff: -0.837D-04 0.221D-03 0.600D-03 0.156D-01 0.229D-01-0.203D-01 Coeff: -0.364D+00 0.816D-01 0.760D+00 0.504D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=1.72D-07 DE=-3.24D-12 OVMax= 4.56D-07 SCF Done: E(UB+HF-LYP) = -250.559061279 A.U. after 15 cycles Convg = 0.9031D-08 -V/T = 2.0064 S**2 = 0.7613 KE= 2.489571676822D+02 PE=-1.040571746216D+03 EE= 3.158711933906D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7613, after 0.7500 Leave Link 502 at Sun Jun 1 21:04:24 2008, MaxMem= 62914560 cpu: 45.9 (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= 1169 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:04:25 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 21:04:26 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 21:04:33 2008, MaxMem= 62914560 cpu: 10.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14208055D+00-3.03180251D-03 4.99696928D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481611 -0.000151479 -0.003954861 2 6 0.000212471 0.000220113 0.002749594 3 6 0.000666075 -0.000005422 -0.003106684 4 6 -0.001333945 -0.000206741 0.002411261 5 6 0.001306501 0.000156796 -0.003735922 6 7 -0.000863690 -0.000025388 0.003367412 7 1 -0.000126164 0.000006892 0.000590011 8 1 -0.000584738 -0.000135413 0.000913086 9 1 -0.000004012 -0.000027523 -0.000407741 10 1 0.000175002 0.000026767 -0.000370231 11 1 0.000129719 0.000128357 0.001004678 12 1 0.000676488 0.000119318 0.000837799 13 1 -0.000439631 0.000046041 -0.000572441 14 1 -0.000874147 -0.000089027 0.000687295 15 1 0.000578461 -0.000063291 -0.000413258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003954861 RMS 0.001294800 Leave Link 716 at Sun Jun 1 21:04:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001129098 RMS 0.000470012 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 23 24 25 Trust test= 2.25D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00008 0.00230 0.00230 0.00296 0.00503 Eigenvalues --- 0.01328 0.01578 0.01593 0.01710 0.01719 Eigenvalues --- 0.01774 0.01964 0.01983 0.02027 0.02930 Eigenvalues --- 0.04932 0.06566 0.13050 0.15641 0.15817 Eigenvalues --- 0.15876 0.15965 0.16000 0.21646 0.21770 Eigenvalues --- 0.25886 0.34624 0.35146 0.35251 0.35282 Eigenvalues --- 0.35395 0.37029 0.38413 0.40193 0.42423 Eigenvalues --- 0.44306 0.49667 0.52344 2.114921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.49203496D-05. Quartic linear search produced a step of 0.45454. Iteration 1 RMS(Cart)= 0.04819962 RMS(Int)= 0.00159594 Iteration 2 RMS(Cart)= 0.00164233 RMS(Int)= 0.00088782 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00088781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 0.00096 -0.00044 -0.00066 -0.00112 2.62331 R2 2.66523 -0.00044 0.00071 0.00142 0.00210 2.66733 R3 2.06620 -0.00021 0.00013 0.00020 0.00033 2.06653 R4 5.49646 -0.00058 0.01424 0.02002 0.03468 5.53115 R5 2.73620 -0.00112 0.00026 0.00020 0.00018 2.73638 R6 2.06621 -0.00010 0.00004 0.00002 0.00005 2.06627 R7 2.73634 -0.00113 0.00028 0.00021 0.00021 2.73654 R8 2.05398 0.00060 -0.00029 -0.00045 -0.00074 2.05324 R9 2.62456 0.00093 -0.00042 -0.00063 -0.00107 2.62349 R10 2.06619 -0.00010 0.00004 0.00002 0.00006 2.06624 R11 2.66465 -0.00032 0.00063 0.00130 0.00185 2.66650 R12 2.06626 -0.00022 0.00014 0.00021 0.00035 2.06661 R13 5.54531 -0.00067 0.02075 0.03026 0.05149 5.59680 R14 4.60712 0.00028 0.01083 0.01196 0.02249 4.62961 R15 4.62524 0.00028 0.01283 0.01464 0.02710 4.65235 R16 1.42024 0.00071 -0.00042 -0.00049 -0.00091 1.41933 R17 1.42013 0.00071 -0.00043 -0.00048 -0.00091 1.41922 A1 2.18983 -0.00081 0.00097 0.00101 0.00276 2.19259 A2 2.10105 -0.00030 0.00075 0.00102 0.00166 2.10271 A3 1.99231 0.00111 -0.00172 -0.00203 -0.00444 1.98787 A4 1.01410 0.00083 0.00103 0.00383 0.00564 1.01974 A5 2.10606 -0.00022 0.00018 0.00037 0.00046 2.10652 A6 2.07884 -0.00029 0.00034 0.00029 0.00073 2.07958 A7 2.09827 0.00051 -0.00052 -0.00066 -0.00119 2.09708 A8 2.00530 0.00100 -0.00067 -0.00074 -0.00164 2.00366 A9 2.13901 -0.00050 0.00033 0.00037 0.00081 2.13982 A10 2.13888 -0.00050 0.00034 0.00038 0.00083 2.13971 A11 2.10602 -0.00023 0.00019 0.00038 0.00048 2.10650 A12 2.09833 0.00052 -0.00052 -0.00067 -0.00119 2.09713 A13 2.07883 -0.00029 0.00033 0.00029 0.00071 2.07955 A14 2.18992 -0.00081 0.00097 0.00101 0.00277 2.19269 A15 2.10051 -0.00026 0.00068 0.00090 0.00148 2.10199 A16 1.99274 0.00107 -0.00165 -0.00191 -0.00426 1.98849 A17 1.02326 0.00076 0.00237 0.00609 0.00925 1.03251 A18 1.96924 0.00107 -0.00164 -0.00201 -0.00483 1.96441 A19 2.62734 -0.00074 -0.00704 -0.01343 -0.02225 2.60509 A20 2.64071 -0.00082 -0.00526 -0.01051 -0.01767 2.62304 A21 1.04753 -0.00034 0.00399 0.00560 0.01522 1.06275 A22 2.46701 -0.00012 0.00486 0.00547 0.01008 2.47709 A23 2.97141 -0.00013 0.00346 0.00354 0.00669 2.97810 A24 2.46225 -0.00007 0.00377 0.00389 0.00743 2.46968 A25 2.96099 -0.00005 0.00161 0.00076 0.00207 2.96306 A26 2.98261 -0.00016 -0.01759 -0.02708 -0.04516 2.93745 A27 2.98776 -0.00014 -0.01658 -0.02558 -0.04272 2.94505 D1 0.00142 -0.00004 0.00010 -0.00006 0.00005 0.00147 D2 3.14055 -0.00004 -0.00032 -0.00048 -0.00113 3.13942 D3 -3.13650 0.00001 0.00095 0.00132 0.00289 -3.13361 D4 0.00263 0.00001 0.00054 0.00090 0.00171 0.00435 D5 -2.95628 0.00021 0.02134 0.03337 0.05629 -2.89999 D6 0.07791 0.00013 0.00920 0.01475 0.02468 0.10259 D7 -0.00053 0.00001 0.00002 0.00015 0.00019 -0.00034 D8 2.81438 0.00011 -0.03332 -0.04965 -0.08160 2.73278 D9 3.13759 -0.00004 -0.00079 -0.00116 -0.00248 3.13511 D10 -0.33069 0.00006 -0.03413 -0.05095 -0.08427 -0.41496 D11 0.15467 0.00007 0.01726 0.02701 0.04479 0.19946 D12 -0.00085 0.00002 -0.00009 -0.00005 -0.00017 -0.00102 D13 -3.14150 0.00002 0.00002 0.00011 0.00011 -3.14140 D14 -3.13996 0.00003 0.00033 0.00037 0.00102 -3.13893 D15 0.00258 0.00002 0.00044 0.00053 0.00130 0.00387 D16 -0.00047 0.00001 -0.00002 0.00006 0.00005 -0.00042 D17 -3.13951 0.00002 0.00040 0.00048 0.00121 -3.13830 D18 3.14018 0.00002 -0.00013 -0.00009 -0.00023 3.13996 D19 0.00115 0.00003 0.00029 0.00032 0.00093 0.00208 D20 0.00143 -0.00004 0.00014 0.00003 0.00022 0.00165 D21 -3.13666 0.00001 0.00093 0.00127 0.00281 -3.13384 D22 3.14050 -0.00005 -0.00027 -0.00038 -0.00093 3.13957 D23 0.00241 0.00001 0.00051 0.00087 0.00166 0.00407 D24 -2.96159 0.00019 0.02043 0.03211 0.05419 -2.90740 D25 0.07514 0.00013 0.00878 0.01418 0.02363 0.09877 D26 -0.00092 0.00003 -0.00014 -0.00013 -0.00032 -0.00124 D27 2.79876 0.00012 -0.03626 -0.05415 -0.08903 2.70973 D28 3.13736 -0.00003 -0.00088 -0.00130 -0.00277 3.13459 D29 -0.34615 0.00006 -0.03700 -0.05532 -0.09147 -0.43762 D30 0.14972 0.00007 0.01643 0.02584 0.04280 0.19252 D31 -2.88349 0.00006 0.02797 0.04291 0.06997 -2.81352 D32 2.81460 -0.00017 -0.03483 -0.05311 -0.08776 2.72684 D33 -2.89583 0.00008 0.02615 0.04010 0.06510 -2.83073 D34 2.81622 -0.00019 -0.03399 -0.05163 -0.08527 2.73095 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.206431 0.001800 NO RMS Displacement 0.049050 0.001200 NO Predicted change in Energy=-1.341996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:04:39 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 0.516934 -0.130759 -0.472055 2 6 0 0.179469 -0.135334 0.874489 3 6 0 1.199679 0.003454 1.892671 4 6 0 2.549236 0.140181 1.385678 5 6 0 2.797256 0.132626 0.019743 6 7 0 1.822596 0.000404 -0.992001 7 1 0 0.970570 0.003798 2.954768 8 1 0 -0.257254 -0.228344 -1.238203 9 1 0 -0.870606 -0.241944 1.160055 10 1 0 3.388124 0.247524 2.078705 11 1 0 3.818897 0.228922 -0.358332 12 1 0 1.085991 0.372764 -3.298662 13 1 0 0.747193 0.467249 -3.962295 14 1 0 3.414608 -0.372252 -2.832558 15 1 0 3.994260 -0.464904 -3.301013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388194 0.000000 3 C 2.464971 1.448027 0.000000 4 C 2.766736 2.439881 1.448116 0.000000 5 C 2.347574 2.766803 2.465115 1.388289 0.000000 6 N 1.411489 2.490397 2.951163 2.490160 1.411053 7 H 3.459336 2.229968 1.086527 2.229984 3.459443 8 H 1.093560 2.159362 3.461033 3.859656 3.323064 9 H 2.145090 1.093421 2.209756 3.448513 3.859251 10 H 3.859172 3.448505 2.209859 1.093409 2.145146 11 H 3.323442 3.859789 3.460947 2.159047 1.093602 12 H 2.926956 4.300597 5.205694 4.913066 3.741378 13 H 3.548579 4.907127 5.890711 5.652888 4.491253 14 H 3.745238 4.925896 5.232099 4.336470 2.961697 15 H 4.495159 5.665339 5.916367 4.941588 3.580124 6 7 8 9 10 6 N 0.000000 7 H 4.037690 0.000000 8 H 2.106826 4.375208 0.000000 9 H 3.455924 2.582888 2.475485 0.000000 10 H 3.455602 2.582917 4.951476 4.384094 0.000000 11 H 2.106888 4.374961 4.195030 4.951631 2.474886 12 H 2.449883 6.265369 2.532021 4.907779 5.850776 13 H 3.193287 6.936169 2.985539 5.418367 6.596702 14 H 2.461915 6.293479 4.005652 5.858412 4.950286 15 H 3.203775 6.963991 4.731440 6.604374 5.460432 11 12 13 14 15 11 H 0.000000 12 H 4.016840 0.000000 13 H 4.741383 0.751079 0.000000 14 H 2.578111 2.488927 3.015986 0.000000 15 H 3.028451 3.026503 3.442332 0.751020 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2408685 3.3308803 2.0572222 Leave Link 202 at Sun Jun 1 21:04:41 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.0712924384 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 21:04:42 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= 5962. 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 21:04:44 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:04:46 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. of initial guess= 0.7613 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= -250.809645606761 Leave Link 401 at Sun Jun 1 21:04:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558119781670 DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558119781670 IErMin= 1 ErrMin= 3.23D-03 ErrMax= 3.23D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.74D-04 MaxDP=7.31D-03 OVMax= 1.25D-02 Cycle 2 Pass 0 IDiag 1: E= -250.558546814358 Delta-E= -0.000427032688 Rises=F Damp=T DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558546814358 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=4.54D-03 DE=-4.27D-04 OVMax= 2.19D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559027292608 Delta-E= -0.000480478250 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559027292608 IErMin= 3 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: -0.764D+00 0.139D+01 0.373D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D+00 0.138D+01 0.376D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=1.11D-03 DE=-4.80D-04 OVMax= 1.45D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559033243383 Delta-E= -0.000005950775 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559033243383 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.604D-01 0.106D+00 0.194D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.616D-01 0.938D+00 Coeff: -0.603D-01 0.106D+00 0.194D+00 0.760D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=3.01D-04 DE=-5.95D-06 OVMax= 5.58D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559033615780 Delta-E= -0.000000372397 Rises=F Damp=F DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559033615780 IErMin= 5 ErrMin= 5.97D-05 ErrMax= 5.97D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-01-0.822D-01 0.763D-01 0.490D+00 0.472D+00 Coeff: 0.438D-01-0.822D-01 0.763D-01 0.490D+00 0.472D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.25D-04 DE=-3.72D-07 OVMax= 1.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559075939927 Delta-E= -0.000042324147 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559075939927 IErMin= 1 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 9.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.12D-06 MaxDP=1.25D-04 DE=-4.23D-05 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559075995529 Delta-E= -0.000000055602 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559075995529 IErMin= 2 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 9.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.787D+00 Coeff: 0.213D+00 0.787D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.18D-05 DE=-5.56D-08 OVMax= 4.62D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559075995256 Delta-E= 0.000000000272 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559075995529 IErMin= 2 ErrMin= 7.95D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.532D+00 0.506D+00 Coeff: -0.372D-01 0.532D+00 0.506D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.35D-05 DE= 2.72D-10 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559076001256 Delta-E= -0.000000006000 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559076001256 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.234D+00 0.233D+00 0.554D+00 Coeff: -0.211D-01 0.234D+00 0.233D+00 0.554D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.34D-06 DE=-6.00D-09 OVMax= 7.12D-06 Cycle 10 Pass 1 IDiag 1: E= -250.559076001290 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559076001290 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.375D-01 0.402D-01 0.420D+00 0.507D+00 Coeff: -0.551D-02 0.375D-01 0.402D-01 0.420D+00 0.507D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=2.13D-06 DE=-3.35D-11 OVMax= 4.05D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559076001335 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559076001335 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.284D-01-0.272D-01 0.520D-01 0.208D+00 0.794D+00 Coeff: 0.159D-02-0.284D-01-0.272D-01 0.520D-01 0.208D+00 0.794D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=9.32D-07 DE=-4.47D-11 OVMax= 1.28D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559076001338 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559076001338 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.31D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 6.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.179D-01-0.181D-01-0.328D-01 0.272D-01 0.374D+00 Coeff-Com: 0.666D+00 Coeff: 0.154D-02-0.179D-01-0.181D-01-0.328D-01 0.272D-01 0.374D+00 Coeff: 0.666D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.70D-07 DE=-3.58D-12 OVMax= 5.84D-07 Cycle 13 Pass 1 IDiag 1: E= -250.559076001338 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -250.559076001338 IErMin= 8 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-05 0.183D-02 0.110D-02-0.170D-01-0.452D-01-0.715D-01 Coeff-Com: 0.104D+00 0.103D+01 Coeff: 0.569D-05 0.183D-02 0.110D-02-0.170D-01-0.452D-01-0.715D-01 Coeff: 0.104D+00 0.103D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.58D-07 DE= 0.00D+00 OVMax= 5.40D-07 Cycle 14 Pass 1 IDiag 1: E= -250.559076001338 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -250.559076001338 IErMin= 9 ErrMin= 3.01D-08 ErrMax= 3.01D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.579D-02 0.523D-02-0.854D-03-0.359D-01-0.132D+00 Coeff-Com: -0.120D+00 0.608D+00 0.670D+00 Coeff: -0.403D-03 0.579D-02 0.523D-02-0.854D-03-0.359D-01-0.132D+00 Coeff: -0.120D+00 0.608D+00 0.670D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=1.89D-07 DE= 1.71D-13 OVMax= 2.84D-07 SCF Done: E(UB+HF-LYP) = -250.559076001 A.U. after 14 cycles Convg = 0.6427D-08 -V/T = 2.0064 S**2 = 0.7613 KE= 2.489568444349D+02 PE=-1.040344591551D+03 EE= 3.157573786761D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7613, after 0.7500 Leave Link 502 at Sun Jun 1 21:05:10 2008, MaxMem= 62914560 cpu: 42.3 (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= 1169 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:05:11 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 21:05:12 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 21:05:19 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14405906D+00-3.23753606D-03 4.98980636D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479492 -0.000095988 -0.005583136 2 6 0.000136917 0.000299636 0.003425280 3 6 0.000812608 -0.000010064 -0.003768003 4 6 -0.001547902 -0.000287910 0.003049489 5 6 0.002036586 0.000121863 -0.005179859 6 7 -0.001289340 -0.000050585 0.005024445 7 1 -0.000174227 0.000007774 0.000812386 8 1 -0.000821114 -0.000264969 0.001236930 9 1 -0.000015426 -0.000058269 -0.000545643 10 1 0.000244604 0.000054767 -0.000490694 11 1 0.000198069 0.000249677 0.001371373 12 1 0.000879606 0.000100807 0.001112488 13 1 -0.000541485 0.000083903 -0.000789620 14 1 -0.001129715 -0.000039578 0.000921110 15 1 0.000731325 -0.000111064 -0.000596546 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583136 RMS 0.001759534 Leave Link 716 at Sun Jun 1 21:05:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001654136 RMS 0.000638638 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 25 26 Trust test= 1.10D+00 RLast= 2.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00230 0.00231 0.00299 0.00494 Eigenvalues --- 0.01322 0.01583 0.01619 0.01723 0.01728 Eigenvalues --- 0.01787 0.01983 0.01989 0.02041 0.02914 Eigenvalues --- 0.04897 0.06731 0.12853 0.15447 0.15713 Eigenvalues --- 0.15797 0.15942 0.16000 0.21628 0.22059 Eigenvalues --- 0.26354 0.34695 0.35146 0.35251 0.35282 Eigenvalues --- 0.35374 0.37139 0.38412 0.40126 0.42765 Eigenvalues --- 0.44304 0.49370 0.55801 2.149551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.00233321D-05. Quartic linear search produced a step of 0.11385. Iteration 1 RMS(Cart)= 0.02514243 RMS(Int)= 0.00044981 Iteration 2 RMS(Cart)= 0.00046268 RMS(Int)= 0.00026074 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00026074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 0.00127 -0.00013 -0.00038 -0.00051 2.62280 R2 2.66733 -0.00052 0.00024 0.00108 0.00131 2.66864 R3 2.06653 -0.00026 0.00004 0.00011 0.00015 2.06668 R4 5.53115 -0.00083 0.00395 0.01075 0.01482 5.54597 R5 2.73638 -0.00117 0.00002 -0.00008 -0.00015 2.73622 R6 2.06627 -0.00012 0.00001 -0.00001 0.00000 2.06626 R7 2.73654 -0.00118 0.00002 -0.00008 -0.00014 2.73640 R8 2.05324 0.00083 -0.00008 -0.00028 -0.00037 2.05287 R9 2.62349 0.00123 -0.00012 -0.00036 -0.00049 2.62300 R10 2.06624 -0.00012 0.00001 -0.00001 0.00000 2.06624 R11 2.66650 -0.00035 0.00021 0.00100 0.00120 2.66770 R12 2.06661 -0.00027 0.00004 0.00012 0.00016 2.06677 R13 5.59680 -0.00095 0.00586 0.01762 0.02362 5.62042 R14 4.62961 0.00046 0.00256 0.00386 0.00633 4.63594 R15 4.65235 0.00045 0.00309 0.00540 0.00838 4.66072 R16 1.41933 0.00095 -0.00010 -0.00018 -0.00028 1.41905 R17 1.41922 0.00095 -0.00010 -0.00017 -0.00027 1.41895 A1 2.19259 -0.00118 0.00031 0.00047 0.00102 2.19361 A2 2.10271 -0.00039 0.00019 0.00048 0.00063 2.10335 A3 1.98787 0.00157 -0.00050 -0.00096 -0.00167 1.98620 A4 1.01974 0.00116 0.00064 0.00426 0.00512 1.02486 A5 2.10652 -0.00028 0.00005 0.00026 0.00029 2.10681 A6 2.07958 -0.00039 0.00008 0.00007 0.00018 2.07976 A7 2.09708 0.00067 -0.00014 -0.00033 -0.00047 2.09662 A8 2.00366 0.00130 -0.00019 -0.00031 -0.00056 2.00310 A9 2.13982 -0.00065 0.00009 0.00015 0.00028 2.14009 A10 2.13971 -0.00065 0.00009 0.00016 0.00029 2.13999 A11 2.10650 -0.00030 0.00005 0.00027 0.00030 2.10679 A12 2.09713 0.00069 -0.00014 -0.00033 -0.00047 2.09666 A13 2.07955 -0.00039 0.00008 0.00006 0.00017 2.07972 A14 2.19269 -0.00118 0.00032 0.00048 0.00103 2.19372 A15 2.10199 -0.00033 0.00017 0.00041 0.00055 2.10254 A16 1.98849 0.00151 -0.00048 -0.00090 -0.00158 1.98690 A17 1.03251 0.00106 0.00105 0.00586 0.00714 1.03965 A18 1.96441 0.00165 -0.00055 -0.00117 -0.00207 1.96234 A19 2.60509 -0.00113 -0.00253 -0.01089 -0.01392 2.59118 A20 2.62304 -0.00124 -0.00201 -0.00886 -0.01139 2.61165 A21 1.06275 -0.00042 0.00173 0.00538 0.00879 1.07154 A22 2.47709 -0.00016 0.00115 0.00156 0.00263 2.47972 A23 2.97810 -0.00016 0.00076 0.00055 0.00122 2.97932 A24 2.46968 -0.00009 0.00085 0.00067 0.00145 2.47113 A25 2.96306 -0.00004 0.00024 -0.00116 -0.00102 2.96204 A26 2.93745 -0.00024 -0.00514 -0.01742 -0.02270 2.91476 A27 2.94505 -0.00022 -0.00486 -0.01653 -0.02154 2.92350 D1 0.00147 -0.00003 0.00001 -0.00019 -0.00017 0.00130 D2 3.13942 -0.00006 -0.00013 -0.00035 -0.00056 3.13886 D3 -3.13361 0.00005 0.00033 0.00085 0.00136 -3.13225 D4 0.00435 0.00002 0.00020 0.00069 0.00097 0.00532 D5 -2.89999 0.00037 0.00641 0.02211 0.02896 -2.87103 D6 0.10259 0.00023 0.00281 0.01007 0.01307 0.11566 D7 -0.00034 0.00000 0.00002 0.00019 0.00021 -0.00012 D8 2.73278 0.00027 -0.00929 -0.02998 -0.03886 2.69392 D9 3.13511 -0.00007 -0.00028 -0.00078 -0.00122 3.13389 D10 -0.41496 0.00019 -0.00959 -0.03095 -0.04030 -0.45525 D11 0.19946 0.00011 0.00510 0.01781 0.02305 0.22251 D12 -0.00102 0.00002 -0.00002 0.00003 0.00000 -0.00101 D13 -3.14140 0.00001 0.00001 0.00012 0.00012 -3.14127 D14 -3.13893 0.00005 0.00012 0.00019 0.00040 -3.13854 D15 0.00387 0.00004 0.00015 0.00028 0.00052 0.00439 D16 -0.00042 0.00001 0.00001 0.00010 0.00010 -0.00032 D17 -3.13830 0.00004 0.00014 0.00026 0.00049 -3.13781 D18 3.13996 0.00001 -0.00003 0.00001 -0.00002 3.13994 D19 0.00208 0.00005 0.00011 0.00017 0.00037 0.00245 D20 0.00165 -0.00003 0.00002 -0.00009 -0.00005 0.00160 D21 -3.13384 0.00005 0.00032 0.00082 0.00133 -3.13252 D22 3.13957 -0.00007 -0.00011 -0.00025 -0.00044 3.13913 D23 0.00407 0.00002 0.00019 0.00066 0.00094 0.00501 D24 -2.90740 0.00034 0.00617 0.02144 0.02807 -2.87932 D25 0.09877 0.00022 0.00269 0.00971 0.01258 0.11136 D26 -0.00124 0.00003 -0.00004 -0.00005 -0.00010 -0.00134 D27 2.70973 0.00029 -0.01014 -0.03277 -0.04249 2.66724 D28 3.13459 -0.00006 -0.00031 -0.00091 -0.00139 3.13320 D29 -0.43762 0.00020 -0.01041 -0.03363 -0.04378 -0.48140 D30 0.19252 0.00010 0.00487 0.01710 0.02212 0.21463 D31 -2.81352 0.00004 0.00797 0.02727 0.03495 -2.77857 D32 2.72684 -0.00023 -0.00999 -0.03310 -0.04301 2.68383 D33 -2.83073 0.00007 0.00741 0.02509 0.03215 -2.79858 D34 2.73095 -0.00026 -0.00971 -0.03229 -0.04187 2.68908 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.106485 0.001800 NO RMS Displacement 0.025402 0.001200 NO Predicted change in Energy=-1.156839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:05:21 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 0.519856 -0.145429 -0.472133 2 6 0 0.181776 -0.150604 0.873975 3 6 0 1.199267 0.003450 1.892567 4 6 0 2.547112 0.155474 1.385585 5 6 0 2.795945 0.147492 0.020064 6 7 0 1.824182 0.000654 -0.993332 7 1 0 0.969613 0.003664 2.954348 8 1 0 -0.252350 -0.253300 -1.239014 9 1 0 -0.867055 -0.269047 1.159440 10 1 0 3.384137 0.274547 2.078947 11 1 0 3.816555 0.254140 -0.358258 12 1 0 1.087583 0.417141 -3.296005 13 1 0 0.750044 0.523446 -3.958320 14 1 0 3.411133 -0.416992 -2.834536 15 1 0 3.989155 -0.521254 -3.302337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387924 0.000000 3 C 2.464867 1.447947 0.000000 4 C 2.766121 2.439312 1.448043 0.000000 5 C 2.347049 2.766208 2.465034 1.388030 0.000000 6 N 1.412181 2.491428 2.952785 2.491153 1.411686 7 H 3.459087 2.229896 1.086333 2.229926 3.459219 8 H 1.093639 2.159568 3.461201 3.859094 3.322351 9 H 2.144956 1.093419 2.209392 3.447882 3.858659 10 H 3.858561 3.447873 2.209499 1.093407 2.145020 11 H 3.322777 3.859253 3.461106 2.159215 1.093685 12 H 2.934800 4.304829 5.206236 4.910802 3.739990 13 H 3.557229 4.912061 5.891101 5.649971 4.489386 14 H 3.743551 4.924709 5.235897 4.345534 2.974196 15 H 4.493031 5.663488 5.919950 4.951167 3.592954 6 7 8 9 10 6 N 0.000000 7 H 4.039118 0.000000 8 H 2.106381 4.375330 0.000000 9 H 3.456866 2.582520 2.476024 0.000000 10 H 3.456497 2.582563 4.950912 4.383334 0.000000 11 H 2.106449 4.375063 4.193951 4.951094 2.475352 12 H 2.453231 6.265125 2.544823 4.913498 5.846760 13 H 3.196597 6.935658 3.000458 5.425359 6.591584 14 H 2.466348 6.296757 3.999199 5.854624 4.961982 15 H 3.207958 6.967013 4.724348 6.599533 5.473350 11 12 13 14 15 11 H 0.000000 12 H 4.013006 0.000000 13 H 4.736714 0.750928 0.000000 14 H 2.597449 2.511496 3.037878 0.000000 15 H 3.049365 3.049548 3.466056 0.750878 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2354386 3.3237905 2.0588414 Leave Link 202 at Sun Jun 1 21:05:23 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.0278690703 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 21:05:24 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= 1169 LenP2D= 5962. 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 21:05:36 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:05:37 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. of initial guess= 0.7613 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= -250.809532908036 Leave Link 401 at Sun Jun 1 21:05:39 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558801721335 DIIS: error= 1.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558801721335 IErMin= 1 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.51D-04 MaxDP=3.77D-03 OVMax= 6.54D-03 Cycle 2 Pass 0 IDiag 1: E= -250.558917928879 Delta-E= -0.000116207544 Rises=F Damp=T DIIS: error= 9.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558917928879 IErMin= 2 ErrMin= 9.77D-04 ErrMax= 9.77D-04 EMaxC= 1.00D-01 BMatC= 9.99D-05 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=2.37D-03 DE=-1.16D-04 OVMax= 1.17D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559049020904 Delta-E= -0.000131092024 Rises=F Damp=F DIIS: error= 2.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559049020904 IErMin= 3 ErrMin= 2.27D-04 ErrMax= 2.27D-04 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 9.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: -0.761D+00 0.138D+01 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.759D+00 0.138D+01 0.377D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=5.13D-04 DE=-1.31D-04 OVMax= 7.20D-04 Cycle 4 Pass 0 IDiag 1: E= -250.559050343252 Delta-E= -0.000001322349 Rises=F Damp=F DIIS: error= 6.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559050343252 IErMin= 4 ErrMin= 6.88D-05 ErrMax= 6.88D-05 EMaxC= 1.00D-01 BMatC= 3.83D-07 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.742D-02 0.202D+00 0.797D+00 Coeff: -0.603D-02 0.742D-02 0.202D+00 0.797D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.42D-04 DE=-1.32D-06 OVMax= 2.80D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559050451104 Delta-E= -0.000000107851 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559050451104 IErMin= 5 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 3.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-01-0.892D-01 0.856D-01 0.478D+00 0.478D+00 Coeff: 0.478D-01-0.892D-01 0.856D-01 0.478D+00 0.478D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=4.91D-05 DE=-1.08D-07 OVMax= 7.01D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559095334560 Delta-E= -0.000044883457 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559095334560 IErMin= 1 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 8.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=4.91D-05 DE=-4.49D-05 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559095389733 Delta-E= -0.000000055172 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559095389733 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 8.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-01 0.923D+00 Coeff: 0.774D-01 0.923D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.59D-05 DE=-5.52D-08 OVMax= 3.21D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559095388661 Delta-E= 0.000000001072 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559095389733 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-01 0.589D+00 0.450D+00 Coeff: -0.392D-01 0.589D+00 0.450D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.67D-05 DE= 1.07D-09 OVMax= 1.78D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559095392175 Delta-E= -0.000000003514 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559095392175 IErMin= 4 ErrMin= 8.55D-07 ErrMax= 8.55D-07 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01 0.250D+00 0.208D+00 0.561D+00 Coeff: -0.195D-01 0.250D+00 0.208D+00 0.561D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.76D-06 DE=-3.51D-09 OVMax= 4.00D-06 Cycle 10 Pass 1 IDiag 1: E= -250.559095392213 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559095392213 IErMin= 5 ErrMin= 6.22D-07 ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.421D-01 0.418D-01 0.349D+00 0.572D+00 Coeff: -0.437D-02 0.421D-01 0.418D-01 0.349D+00 0.572D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.40D-06 DE=-3.77D-11 OVMax= 2.76D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559095392222 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559095392222 IErMin= 6 ErrMin= 3.87D-07 ErrMax= 3.87D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 4.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.249D-01-0.154D-01 0.121D+00 0.418D+00 0.500D+00 Coeff: 0.102D-02-0.249D-01-0.154D-01 0.121D+00 0.418D+00 0.500D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=7.99D-07 DE=-8.92D-12 OVMax= 1.34D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559095392227 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559095392227 IErMin= 7 ErrMin= 6.56D-08 ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.116D-01-0.899D-02-0.148D-01 0.354D-01 0.116D+00 Coeff-Com: 0.883D+00 Coeff: 0.848D-03-0.116D-01-0.899D-02-0.148D-01 0.354D-01 0.116D+00 Coeff: 0.883D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.97D-07 DE=-5.06D-12 OVMax= 4.26D-07 Cycle 13 Pass 1 IDiag 1: E= -250.559095392225 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -250.559095392227 IErMin= 8 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 8.60D-14 BMatP= 2.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.181D-02-0.181D-02-0.178D-01-0.361D-01 0.940D-03 Coeff-Com: 0.309D+00 0.748D+00 Coeff: 0.212D-03-0.181D-02-0.181D-02-0.178D-01-0.361D-01 0.940D-03 Coeff: 0.309D+00 0.748D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=1.55D-07 DE= 1.25D-12 OVMax= 1.92D-07 SCF Done: E(UB+HF-LYP) = -250.559095392 A.U. after 13 cycles Convg = 0.5774D-08 -V/T = 2.0064 S**2 = 0.7613 KE= 2.489564315931D+02 PE=-1.040256666561D+03 EE= 3.157132705054D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7613, after 0.7500 Leave Link 502 at Sun Jun 1 21:05:59 2008, MaxMem= 62914560 cpu: 38.7 (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= 1169 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:06:01 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 21:06:02 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 21:06:08 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.14598468D+00-3.48030135D-03 5.02299640D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616602 -0.000041218 -0.006291654 2 6 0.000057856 0.000316814 0.003674985 3 6 0.000864101 -0.000011621 -0.003994471 4 6 -0.001582566 -0.000308879 0.003304829 5 6 0.002232269 0.000082633 -0.005864435 6 7 -0.001493931 -0.000066432 0.005816970 7 1 -0.000199266 0.000008012 0.000927334 8 1 -0.000886887 -0.000327601 0.001359592 9 1 -0.000029327 -0.000071753 -0.000591113 10 1 0.000277390 0.000066879 -0.000526349 11 1 0.000200479 0.000307556 0.001497935 12 1 0.000945588 0.000083393 0.001229508 13 1 -0.000569010 0.000106802 -0.000886966 14 1 -0.001212238 -0.000004390 0.001029916 15 1 0.000778940 -0.000140193 -0.000686080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291654 RMS 0.001961586 Leave Link 716 at Sun Jun 1 21:06:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001883410 RMS 0.000706359 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 25 26 27 Trust test= 1.68D+00 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00230 0.00231 0.00289 0.00483 Eigenvalues --- 0.01318 0.01585 0.01628 0.01728 0.01740 Eigenvalues --- 0.01794 0.01950 0.01983 0.02019 0.02902 Eigenvalues --- 0.04882 0.06826 0.12939 0.15343 0.15639 Eigenvalues --- 0.15754 0.15928 0.16000 0.21615 0.22073 Eigenvalues --- 0.27519 0.32731 0.35146 0.35251 0.35281 Eigenvalues --- 0.35283 0.36665 0.38412 0.40090 0.41354 Eigenvalues --- 0.44303 0.49194 0.54640 1.065481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.64063461D-05. Quartic linear search produced a step of 1.64821. Iteration 1 RMS(Cart)= 0.07332500 RMS(Int)= 0.00359756 Iteration 2 RMS(Cart)= 0.00397428 RMS(Int)= 0.00187953 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00187947 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00187947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62280 0.00143 -0.00084 -0.00044 -0.00133 2.62147 R2 2.66864 -0.00067 0.00216 0.00265 0.00482 2.67346 R3 2.06668 -0.00029 0.00025 0.00009 0.00034 2.06702 R4 5.54597 -0.00095 0.02443 0.00414 0.02946 5.57543 R5 2.73622 -0.00115 -0.00025 -0.00082 -0.00176 2.73447 R6 2.06626 -0.00012 -0.00001 -0.00008 -0.00008 2.06618 R7 2.73640 -0.00116 -0.00023 -0.00082 -0.00173 2.73467 R8 2.05287 0.00095 -0.00060 -0.00039 -0.00099 2.05188 R9 2.62300 0.00139 -0.00081 -0.00043 -0.00127 2.62172 R10 2.06624 -0.00011 -0.00001 -0.00007 -0.00008 2.06616 R11 2.66770 -0.00047 0.00197 0.00259 0.00455 2.67224 R12 2.06677 -0.00030 0.00026 0.00010 0.00035 2.06712 R13 5.62042 -0.00107 0.03893 0.01517 0.05504 5.67546 R14 4.63594 0.00054 0.01043 -0.01232 -0.00254 4.63339 R15 4.66072 0.00052 0.01381 -0.01108 0.00201 4.66273 R16 1.41905 0.00105 -0.00047 0.00033 -0.00014 1.41891 R17 1.41895 0.00105 -0.00044 0.00039 -0.00005 1.41890 A1 2.19361 -0.00129 0.00169 -0.00068 0.00284 2.19645 A2 2.10335 -0.00044 0.00104 -0.00016 0.00052 2.10386 A3 1.98620 0.00173 -0.00275 0.00083 -0.00339 1.98281 A4 1.02486 0.00127 0.00845 0.01236 0.02233 1.04719 A5 2.10681 -0.00032 0.00047 0.00066 0.00095 2.10776 A6 2.07976 -0.00042 0.00030 -0.00055 -0.00006 2.07970 A7 2.09662 0.00074 -0.00077 -0.00010 -0.00089 2.09573 A8 2.00310 0.00138 -0.00093 0.00041 -0.00102 2.00208 A9 2.14009 -0.00069 0.00045 -0.00022 0.00049 2.14058 A10 2.13999 -0.00069 0.00047 -0.00020 0.00053 2.14053 A11 2.10679 -0.00035 0.00049 0.00066 0.00096 2.10776 A12 2.09666 0.00076 -0.00078 -0.00011 -0.00091 2.09576 A13 2.07972 -0.00041 0.00029 -0.00055 -0.00005 2.07967 A14 2.19372 -0.00129 0.00170 -0.00067 0.00287 2.19659 A15 2.10254 -0.00037 0.00090 -0.00026 0.00030 2.10284 A16 1.98690 0.00166 -0.00261 0.00093 -0.00320 1.98370 A17 1.03965 0.00115 0.01177 0.01545 0.02879 1.06844 A18 1.96234 0.00188 -0.00342 -0.00038 -0.00659 1.95574 A19 2.59118 -0.00129 -0.02294 -0.02136 -0.04742 2.54375 A20 2.61165 -0.00142 -0.01877 -0.01742 -0.03933 2.57232 A21 1.07154 -0.00045 0.01449 0.00670 0.03378 1.10533 A22 2.47972 -0.00017 0.00433 -0.00637 -0.00252 2.47719 A23 2.97932 -0.00018 0.00201 -0.00655 -0.00518 2.97414 A24 2.47113 -0.00008 0.00239 -0.00719 -0.00526 2.46587 A25 2.96204 -0.00003 -0.00168 -0.00879 -0.01117 2.95087 A26 2.91476 -0.00029 -0.03741 -0.02669 -0.06470 2.85005 A27 2.92350 -0.00025 -0.03550 -0.02552 -0.06165 2.86185 D1 0.00130 -0.00001 -0.00028 -0.00150 -0.00164 -0.00034 D2 3.13886 -0.00006 -0.00093 -0.00052 -0.00194 3.13692 D3 -3.13225 0.00007 0.00224 -0.00047 0.00303 -3.12922 D4 0.00532 0.00002 0.00160 0.00051 0.00273 0.00804 D5 -2.87103 0.00046 0.04774 0.03320 0.08349 -2.78753 D6 0.11566 0.00028 0.02154 0.01560 0.03810 0.15376 D7 -0.00012 -0.00001 0.00035 0.00098 0.00132 0.00120 D8 2.69392 0.00035 -0.06405 -0.04293 -0.10397 2.58995 D9 3.13389 -0.00009 -0.00202 0.00001 -0.00305 3.13084 D10 -0.45525 0.00027 -0.06642 -0.04390 -0.10834 -0.56359 D11 0.22251 0.00013 0.03799 0.02834 0.06701 0.28951 D12 -0.00101 0.00002 0.00000 0.00059 0.00047 -0.00055 D13 -3.14127 0.00001 0.00020 0.00068 0.00080 -3.14047 D14 -3.13854 0.00007 0.00065 -0.00040 0.00077 -3.13777 D15 0.00439 0.00006 0.00086 -0.00031 0.00111 0.00550 D16 -0.00032 0.00000 0.00017 0.00067 0.00081 0.00049 D17 -3.13781 0.00006 0.00081 -0.00028 0.00113 -3.13668 D18 3.13994 0.00001 -0.00003 0.00058 0.00047 3.14041 D19 0.00245 0.00007 0.00060 -0.00037 0.00079 0.00323 D20 0.00160 -0.00002 -0.00008 -0.00122 -0.00113 0.00047 D21 -3.13252 0.00008 0.00218 -0.00054 0.00289 -3.12963 D22 3.13913 -0.00008 -0.00072 -0.00029 -0.00144 3.13769 D23 0.00501 0.00002 0.00155 0.00039 0.00257 0.00758 D24 -2.87932 0.00042 0.04627 0.03278 0.08187 -2.79746 D25 0.11136 0.00027 0.02074 0.01538 0.03711 0.14847 D26 -0.00134 0.00003 -0.00017 0.00040 0.00008 -0.00127 D27 2.66724 0.00038 -0.07003 -0.04680 -0.11382 2.55342 D28 3.13320 -0.00007 -0.00229 -0.00024 -0.00368 3.12952 D29 -0.48140 0.00028 -0.07216 -0.04744 -0.11758 -0.59898 D30 0.21463 0.00012 0.03646 0.02763 0.06484 0.27948 D31 -2.77857 0.00002 0.05761 0.04186 0.09730 -2.68126 D32 2.68383 -0.00025 -0.07089 -0.05054 -0.12036 2.56347 D33 -2.79858 0.00006 0.05299 0.03816 0.08839 -2.71019 D34 2.68908 -0.00029 -0.06901 -0.04955 -0.11715 2.57193 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.314344 0.001800 NO RMS Displacement 0.075437 0.001200 NO Predicted change in Energy=-7.510570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:06:10 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 0.530673 -0.188381 -0.476916 2 6 0 0.191074 -0.195157 0.868078 3 6 0 1.199175 0.003122 1.887038 4 6 0 2.540486 0.200014 1.380790 5 6 0 2.792407 0.191965 0.016522 6 7 0 1.830316 0.002261 -1.002325 7 1 0 0.967757 0.002592 2.947901 8 1 0 -0.236114 -0.327118 -1.244527 9 1 0 -0.853281 -0.348718 1.153050 10 1 0 3.371162 0.353463 2.074966 11 1 0 3.809831 0.330125 -0.360726 12 1 0 1.096625 0.547610 -3.277417 13 1 0 0.756625 0.688282 -3.931933 14 1 0 3.391734 -0.549081 -2.831565 15 1 0 3.968483 -0.687598 -3.291947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387221 0.000000 3 C 2.464112 1.447018 0.000000 4 C 2.764285 2.436959 1.447125 0.000000 5 C 2.345971 2.764406 2.464322 1.387356 0.000000 6 N 1.414733 2.494894 2.957492 2.494531 1.414091 7 H 3.457872 2.228902 1.085810 2.228966 3.458062 8 H 1.093818 2.159399 3.460609 3.857417 3.321389 9 H 2.144254 1.093375 2.207964 3.445378 3.856822 10 H 3.856692 3.445362 2.208073 1.093366 2.144349 11 H 3.321931 3.857627 3.460478 2.158945 1.093872 12 H 2.950388 4.307766 5.194091 4.889217 3.721852 13 H 3.571658 4.913290 5.875860 5.625442 4.470015 14 H 3.722922 4.904778 5.232348 4.362305 3.003322 15 H 4.471259 5.640667 5.913379 4.966035 3.619772 6 7 8 9 10 6 N 0.000000 7 H 4.043302 0.000000 8 H 2.106487 4.374295 0.000000 9 H 3.459844 2.580908 2.475830 0.000000 10 H 3.459374 2.580985 4.949208 4.380515 0.000000 11 H 2.106567 4.373977 4.193178 4.949441 2.474989 12 H 2.451887 6.250458 2.583406 4.922862 5.818866 13 H 3.194690 6.917142 3.039527 5.433619 6.559782 14 H 2.467413 6.291441 3.966011 5.825586 4.988893 15 H 3.207808 6.958191 4.690471 6.566753 5.499486 11 12 13 14 15 11 H 0.000000 12 H 3.989469 0.000000 13 H 4.712097 0.750853 0.000000 14 H 2.655721 2.582448 3.112181 0.000000 15 H 3.106925 3.126263 3.552276 0.750852 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.2153479 3.3103884 2.0690003 Leave Link 202 at Sun Jun 1 21:06:12 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.9704340423 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 21:06:14 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= 1169 LenP2D= 5961. 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 21:06:22 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:06:23 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. of initial guess= 0.7613 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= -250.809495122326 Leave Link 401 at Sun Jun 1 21:06:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.556957853649 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.556957853649 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.232 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=1.03D-03 MaxDP=1.11D-02 OVMax= 1.94D-02 Cycle 2 Pass 0 IDiag 1: E= -250.557973970205 Delta-E= -0.001016116556 Rises=F Damp=T DIIS: error= 2.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.557973970205 IErMin= 2 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 8.74D-04 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.59D-04 MaxDP=6.99D-03 DE=-1.02D-03 OVMax= 3.77D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559118543373 Delta-E= -0.001144573168 Rises=F Damp=F DIIS: error= 7.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559118543373 IErMin= 3 ErrMin= 7.19D-04 ErrMax= 7.19D-04 EMaxC= 1.00D-01 BMatC= 5.36D-05 BMatP= 8.74D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03 Coeff-Com: -0.768D+00 0.140D+01 0.370D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.763D+00 0.139D+01 0.374D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=1.54D-03 DE=-1.14D-03 OVMax= 2.33D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559132019207 Delta-E= -0.000013475834 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559132019207 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 5.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.150D-01-0.314D-01 0.194D+00 0.822D+00 Coeff-En: 0.000D+00 0.000D+00 0.760D-01 0.924D+00 Coeff: 0.150D-01-0.313D-01 0.194D+00 0.822D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.30D-04 DE=-1.35D-05 OVMax= 8.57D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559133078492 Delta-E= -0.000001059285 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559133078492 IErMin= 5 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-01-0.895D-01 0.739D-01 0.444D+00 0.524D+00 Coeff: 0.479D-01-0.895D-01 0.739D-01 0.444D+00 0.524D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.11D-04 DE=-1.06D-06 OVMax= 1.81D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559182123390 Delta-E= -0.000049044899 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559182123390 IErMin= 1 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.11D-04 DE=-4.90D-05 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559182164978 Delta-E= -0.000000041588 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559182164978 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 8.44D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=5.80D-05 DE=-4.16D-08 OVMax= 6.75D-05 Cycle 8 Pass 1 IDiag 1: E= -250.559182183044 Delta-E= -0.000000018066 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559182183044 IErMin= 3 ErrMin= 8.90D-06 ErrMax= 8.90D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 8.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.310D+00 0.713D+00 Coeff: -0.226D-01 0.310D+00 0.713D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.41D-05 DE=-1.81D-08 OVMax= 3.38D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559182187153 Delta-E= -0.000000004109 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559182187153 IErMin= 4 ErrMin= 5.64D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-01 0.177D+00 0.449D+00 0.407D+00 Coeff: -0.329D-01 0.177D+00 0.449D+00 0.407D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=1.17D-05 DE=-4.11D-09 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559182187858 Delta-E= -0.000000000705 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559182187858 IErMin= 5 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-02 0.198D-01 0.499D-01 0.239D+00 0.700D+00 Coeff: -0.900D-02 0.198D-01 0.499D-01 0.239D+00 0.700D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=5.01D-06 DE=-7.05D-10 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559182187999 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559182187999 IErMin= 6 ErrMin= 8.77D-07 ErrMax= 8.77D-07 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-02-0.462D-01-0.122D+00-0.413D-02 0.335D+00 0.832D+00 Coeff: 0.558D-02-0.462D-01-0.122D+00-0.413D-02 0.335D+00 0.832D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=6.03D-06 DE=-1.41D-10 OVMax= 9.13D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559182188051 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559182188051 IErMin= 7 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 9.32D-12 BMatP= 4.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-02-0.201D-01-0.555D-01-0.639D-01-0.491D-01 0.281D+00 Coeff-Com: 0.903D+00 Coeff: 0.409D-02-0.201D-01-0.555D-01-0.639D-01-0.491D-01 0.281D+00 Coeff: 0.903D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.78D-06 DE=-5.16D-11 OVMax= 5.54D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559182188061 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559182188061 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 9.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03 0.176D-02 0.102D-02-0.264D-01-0.971D-01-0.444D-01 Coeff-Com: 0.401D+00 0.764D+00 Coeff: 0.654D-03 0.176D-02 0.102D-02-0.264D-01-0.971D-01-0.444D-01 Coeff: 0.401D+00 0.764D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=1.66D-06 DE=-1.04D-11 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559182188068 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559182188068 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.770D-02 0.175D-01 0.962D-02-0.340D-01-0.110D+00 Coeff-Com: -0.125D+00 0.407D+00 0.828D+00 Coeff: -0.105D-02 0.770D-02 0.175D-01 0.962D-02-0.340D-01-0.110D+00 Coeff: -0.125D+00 0.407D+00 0.828D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=9.05D-07 DE=-6.59D-12 OVMax= 2.31D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559182188069 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559182188069 IErMin=10 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.615D-03 0.787D-03 0.434D-02 0.177D-01-0.178D-02 Coeff-Com: -0.844D-01-0.519D-01-0.468D-03 0.112D+01 Coeff: -0.193D-03 0.615D-03 0.787D-03 0.434D-02 0.177D-01-0.178D-02 Coeff: -0.844D-01-0.519D-01-0.468D-03 0.112D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=4.01D-07 DE=-1.65D-12 OVMax= 1.40D-06 Cycle 16 Pass 1 IDiag 1: E= -250.559182188068 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.559182188069 IErMin=11 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 6.90D-14 BMatP= 1.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.130D-02-0.357D-02-0.491D-03 0.182D-01 0.229D-01 Coeff-Com: -0.215D-01-0.103D+00-0.226D+00 0.570D+00 0.744D+00 Coeff: 0.152D-03-0.130D-02-0.357D-02-0.491D-03 0.182D-01 0.229D-01 Coeff: -0.215D-01-0.103D+00-0.226D+00 0.570D+00 0.744D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.17D-07 DE= 1.02D-12 OVMax= 7.72D-07 Cycle 17 Pass 1 IDiag 1: E= -250.559182188070 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.559182188070 IErMin=12 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 6.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.862D-03-0.213D-02-0.335D-02-0.159D-02 0.112D-01 Coeff-Com: 0.352D-01 0.150D-01-0.113D+00-0.387D+00 0.195D+00 0.125D+01 Coeff: 0.169D-03-0.862D-03-0.213D-02-0.335D-02-0.159D-02 0.112D-01 Coeff: 0.352D-01 0.150D-01-0.113D+00-0.387D+00 0.195D+00 0.125D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.61D-07 DE=-1.65D-12 OVMax= 8.16D-07 Cycle 18 Pass 1 IDiag 1: E= -250.559182188072 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.39D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.559182188072 IErMin=13 ErrMin= 4.39D-09 ErrMax= 4.39D-09 EMaxC= 1.00D-01 BMatC= 1.78D-15 BMatP= 1.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-04 0.315D-03 0.798D-03 0.392D-03-0.247D-02-0.395D-02 Coeff-Com: -0.563D-02 0.215D-01 0.385D-01-0.259D-01-0.166D+00-0.168D+00 Coeff-Com: 0.131D+01 Coeff: -0.417D-04 0.315D-03 0.798D-03 0.392D-03-0.247D-02-0.395D-02 Coeff: -0.563D-02 0.215D-01 0.385D-01-0.259D-01-0.166D+00-0.168D+00 Coeff: 0.131D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=8.55D-08 DE=-2.16D-12 OVMax= 2.80D-07 SCF Done: E(UB+HF-LYP) = -250.559182188 A.U. after 18 cycles Convg = 0.5336D-08 -V/T = 2.0064 S**2 = 0.7614 KE= 2.489559017117D+02 PE=-1.040137977850D+03 EE= 3.156524599081D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7500 Leave Link 502 at Sun Jun 1 21:06:55 2008, MaxMem= 62914560 cpu: 57.1 (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= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:06:56 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 21:06:57 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 21:07:03 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.15519276D+00-4.75084229D-03 5.27109891D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170935 0.000193705 -0.008250305 2 6 -0.000328535 0.000254115 0.004018562 3 6 0.000894387 -0.000013783 -0.004088344 4 6 -0.001386970 -0.000267971 0.003763980 5 6 0.002612210 -0.000081309 -0.007837538 6 7 -0.002155422 -0.000127393 0.008451594 7 1 -0.000271302 0.000007884 0.001253533 8 1 -0.000939034 -0.000473917 0.001562808 9 1 -0.000081305 -0.000112225 -0.000676756 10 1 0.000362755 0.000102724 -0.000584267 11 1 0.000145608 0.000443371 0.001675817 12 1 0.001010263 -0.000002744 0.001458648 13 1 -0.000553653 0.000184990 -0.001104765 14 1 -0.001273172 0.000133894 0.001279335 15 1 0.000793235 -0.000241340 -0.000922301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008451594 RMS 0.002505673 Leave Link 716 at Sun Jun 1 21:07:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002577740 RMS 0.000881542 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 27 28 Trust test= 1.16D+00 RLast= 3.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00230 0.00231 0.00286 0.00472 Eigenvalues --- 0.01308 0.01592 0.01623 0.01738 0.01767 Eigenvalues --- 0.01807 0.01896 0.01983 0.02092 0.02903 Eigenvalues --- 0.04846 0.07143 0.12339 0.15063 0.15470 Eigenvalues --- 0.15614 0.15880 0.16000 0.21576 0.22004 Eigenvalues --- 0.27960 0.31368 0.35146 0.35251 0.35258 Eigenvalues --- 0.35282 0.36673 0.38412 0.39976 0.40694 Eigenvalues --- 0.44299 0.48661 0.54684 0.957721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.17617393D-04. Quartic linear search produced a step of 0.30841. Iteration 1 RMS(Cart)= 0.05148763 RMS(Int)= 0.00187559 Iteration 2 RMS(Cart)= 0.00181431 RMS(Int)= 0.00123240 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00123240 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00188 -0.00041 -0.00013 -0.00057 2.62090 R2 2.67346 -0.00131 0.00149 0.00238 0.00385 2.67731 R3 2.06702 -0.00038 0.00010 0.00006 0.00016 2.06718 R4 5.57543 -0.00131 0.00908 -0.00325 0.00644 5.58187 R5 2.73447 -0.00076 -0.00054 -0.00108 -0.00207 2.73239 R6 2.06618 -0.00008 -0.00003 -0.00016 -0.00019 2.06599 R7 2.73467 -0.00077 -0.00053 -0.00110 -0.00208 2.73259 R8 2.05188 0.00128 -0.00031 -0.00022 -0.00053 2.05136 R9 2.62172 0.00182 -0.00039 -0.00014 -0.00056 2.62117 R10 2.06616 -0.00008 -0.00002 -0.00017 -0.00019 2.06597 R11 2.67224 -0.00107 0.00140 0.00239 0.00377 2.67602 R12 2.06712 -0.00039 0.00011 0.00005 0.00016 2.06728 R13 5.67546 -0.00143 0.01697 0.00535 0.02294 5.69840 R14 4.63339 0.00083 -0.00078 -0.02199 -0.02323 4.61017 R15 4.66273 0.00080 0.00062 -0.02200 -0.02184 4.64090 R16 1.41891 0.00125 -0.00004 0.00074 0.00070 1.41961 R17 1.41890 0.00122 -0.00002 0.00082 0.00080 1.41971 A1 2.19645 -0.00151 0.00088 -0.00180 0.00028 2.19673 A2 2.10386 -0.00052 0.00016 -0.00110 -0.00116 2.10271 A3 1.98281 0.00203 -0.00105 0.00290 0.00086 1.98367 A4 1.04719 0.00139 0.00689 0.01613 0.02399 1.07118 A5 2.10776 -0.00048 0.00029 0.00060 0.00078 2.10854 A6 2.07970 -0.00042 -0.00002 -0.00093 -0.00083 2.07886 A7 2.09573 0.00089 -0.00027 0.00034 0.00005 2.09578 A8 2.00208 0.00143 -0.00032 0.00111 0.00045 2.00252 A9 2.14058 -0.00071 0.00015 -0.00057 -0.00024 2.14034 A10 2.14053 -0.00072 0.00016 -0.00055 -0.00021 2.14032 A11 2.10776 -0.00050 0.00030 0.00060 0.00078 2.10853 A12 2.09576 0.00091 -0.00028 0.00031 0.00003 2.09578 A13 2.07967 -0.00041 -0.00002 -0.00091 -0.00080 2.07886 A14 2.19659 -0.00151 0.00088 -0.00180 0.00030 2.19689 A15 2.10284 -0.00042 0.00009 -0.00114 -0.00124 2.10160 A16 1.98370 0.00193 -0.00099 0.00294 0.00093 1.98463 A17 1.06844 0.00124 0.00888 0.01900 0.02889 1.09733 A18 1.95574 0.00258 -0.00203 0.00128 -0.00259 1.95315 A19 2.54375 -0.00179 -0.01463 -0.02331 -0.03990 2.50385 A20 2.57232 -0.00195 -0.01213 -0.01957 -0.03358 2.53874 A21 1.10533 -0.00051 0.01042 0.00764 0.02647 1.13180 A22 2.47719 -0.00013 -0.00078 -0.00995 -0.01097 2.46622 A23 2.97414 -0.00023 -0.00160 -0.00952 -0.01151 2.96263 A24 2.46587 0.00000 -0.00162 -0.01025 -0.01210 2.45378 A25 2.95087 -0.00002 -0.00345 -0.01108 -0.01498 2.93588 A26 2.85005 -0.00042 -0.01996 -0.02069 -0.04078 2.80928 A27 2.86185 -0.00036 -0.01901 -0.01992 -0.03906 2.82278 D1 -0.00034 0.00007 -0.00051 -0.00171 -0.00212 -0.00247 D2 3.13692 -0.00007 -0.00060 -0.00012 -0.00098 3.13594 D3 -3.12922 0.00018 0.00093 -0.00168 0.00001 -3.12921 D4 0.00804 0.00004 0.00084 -0.00008 0.00115 0.00920 D5 -2.78753 0.00073 0.02575 0.02675 0.05388 -2.73365 D6 0.15376 0.00043 0.01175 0.01316 0.02541 0.17916 D7 0.00120 -0.00006 0.00041 0.00110 0.00149 0.00269 D8 2.58995 0.00067 -0.03206 -0.02898 -0.05912 2.53083 D9 3.13084 -0.00018 -0.00094 0.00105 -0.00053 3.13031 D10 -0.56359 0.00055 -0.03341 -0.02903 -0.06114 -0.62474 D11 0.28951 0.00020 0.02067 0.02345 0.04441 0.33392 D12 -0.00055 -0.00001 0.00014 0.00071 0.00077 0.00023 D13 -3.14047 -0.00003 0.00025 0.00074 0.00094 -3.13953 D14 -3.13777 0.00013 0.00024 -0.00090 -0.00038 -3.13815 D15 0.00550 0.00012 0.00034 -0.00087 -0.00022 0.00528 D16 0.00049 -0.00004 0.00025 0.00070 0.00093 0.00142 D17 -3.13668 0.00011 0.00035 -0.00074 -0.00006 -3.13675 D18 3.14041 -0.00003 0.00015 0.00067 0.00077 3.14118 D19 0.00323 0.00013 0.00024 -0.00078 -0.00022 0.00301 D20 0.00047 0.00005 -0.00035 -0.00135 -0.00159 -0.00111 D21 -3.12963 0.00019 0.00089 -0.00181 -0.00017 -3.12980 D22 3.13769 -0.00010 -0.00045 0.00009 -0.00060 3.13709 D23 0.00758 0.00004 0.00079 -0.00037 0.00082 0.00840 D24 -2.79746 0.00069 0.02525 0.02699 0.05377 -2.74368 D25 0.14847 0.00043 0.01145 0.01315 0.02510 0.17357 D26 -0.00127 0.00000 0.00002 0.00045 0.00039 -0.00088 D27 2.55342 0.00073 -0.03510 -0.03149 -0.06466 2.48876 D28 3.12952 -0.00015 -0.00114 0.00086 -0.00096 3.12856 D29 -0.59898 0.00058 -0.03626 -0.03107 -0.06601 -0.66499 D30 0.27948 0.00019 0.02000 0.02325 0.04356 0.32304 D31 -2.68126 -0.00010 0.03001 0.02966 0.05810 -2.62317 D32 2.56347 -0.00028 -0.03712 -0.04159 -0.07773 2.48574 D33 -2.71019 -0.00004 0.02726 0.02618 0.05146 -2.65873 D34 2.57193 -0.00036 -0.03613 -0.04108 -0.07597 2.49596 Item Value Threshold Converged? Maximum Force 0.002578 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.211260 0.001800 NO RMS Displacement 0.052416 0.001200 NO Predicted change in Energy=-8.225675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:07:06 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 0.539285 -0.217632 -0.484576 2 6 0 0.199303 -0.225253 0.860006 3 6 0 1.200231 0.002578 1.878301 4 6 0 2.536066 0.230023 1.373528 5 6 0 2.791104 0.223089 0.010132 6 7 0 1.835505 0.004118 -1.011722 7 1 0 0.967479 0.001209 2.938586 8 1 0 -0.224462 -0.379149 -1.250883 9 1 0 -0.841131 -0.403549 1.144533 10 1 0 3.361501 0.407273 2.068127 11 1 0 3.806193 0.384967 -0.364206 12 1 0 1.111101 0.634842 -3.254276 13 1 0 0.765050 0.798107 -3.900751 14 1 0 3.365731 -0.637850 -2.822113 15 1 0 3.943998 -0.799392 -3.273696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386920 0.000000 3 C 2.463438 1.445921 0.000000 4 C 2.764069 2.435455 1.446023 0.000000 5 C 2.347266 2.764186 2.463647 1.387062 0.000000 6 N 1.416771 2.496624 2.959021 2.496244 1.416087 7 H 3.456773 2.227526 1.085532 2.227606 3.456975 8 H 1.093903 2.158498 3.459372 3.857348 3.323625 9 H 2.143387 1.093274 2.206924 3.443735 3.856510 10 H 3.856385 3.443711 2.207012 1.093266 2.143507 11 H 3.324200 3.857554 3.459205 2.157997 1.093957 12 H 2.953798 4.300983 5.172142 4.859112 3.694362 13 H 3.571127 4.902259 5.849760 5.592605 4.441908 14 H 3.691810 4.873859 5.214732 4.364051 3.015464 15 H 4.439562 5.607127 5.891900 4.963734 3.627417 6 7 8 9 10 6 N 0.000000 7 H 4.044553 0.000000 8 H 2.108923 4.372304 0.000000 9 H 3.461214 2.579443 2.473639 0.000000 10 H 3.460733 2.579521 4.949083 4.378650 0.000000 11 H 2.109014 4.371957 4.197172 4.949311 2.472750 12 H 2.439595 6.226850 2.612564 4.923310 5.783084 13 H 3.181632 6.888581 3.063800 5.429428 6.520875 14 H 2.455856 6.272612 3.927490 5.786783 5.000674 15 H 3.194980 6.934917 4.652358 6.524944 5.507306 11 12 13 14 15 11 H 0.000000 12 H 3.959604 0.000000 13 H 4.682562 0.751223 0.000000 14 H 2.698419 2.624856 3.160534 0.000000 15 H 3.144333 3.175328 3.612605 0.751276 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1976362 3.3094922 2.0809229 Leave Link 202 at Sun Jun 1 21:07:08 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.9966723678 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 21:07:09 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= 1171 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 21:07:11 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:07:12 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. of initial guess= 0.7614 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= -250.809579209501 Leave Link 401 at Sun Jun 1 21:07:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.558206949654 DIIS: error= 3.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558206949654 IErMin= 1 ErrMin= 3.43D-03 ErrMax= 3.43D-03 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.15D-04 MaxDP=7.62D-03 OVMax= 1.35D-02 Cycle 2 Pass 0 IDiag 1: E= -250.558693100422 Delta-E= -0.000486150767 Rises=F Damp=T DIIS: error= 1.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558693100422 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 1.99D-03 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=4.80D-03 DE=-4.86D-04 OVMax= 2.52D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559243687576 Delta-E= -0.000550587155 Rises=F Damp=F DIIS: error= 3.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559243687576 IErMin= 3 ErrMin= 3.63D-04 ErrMax= 3.63D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 Coeff-Com: -0.721D+00 0.131D+01 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.718D+00 0.131D+01 0.411D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=7.38D-04 DE=-5.51D-04 OVMax= 1.38D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559247074444 Delta-E= -0.000003386868 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559247074444 IErMin= 4 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.302D-01-0.590D-01 0.275D+00 0.754D+00 Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: 0.301D-01-0.589D-01 0.275D+00 0.754D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.17D-04 DE=-3.39D-06 OVMax= 6.12D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559247725749 Delta-E= -0.000000651304 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559247725749 IErMin= 5 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-01-0.888D-01 0.111D+00 0.387D+00 0.543D+00 Coeff: 0.476D-01-0.888D-01 0.111D+00 0.387D+00 0.543D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=7.66D-05 DE=-6.51D-07 OVMax= 9.31D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.559297848594 Delta-E= -0.000050122845 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559297848594 IErMin= 1 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=7.66D-05 DE=-5.01D-05 OVMax= 1.66D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559297888302 Delta-E= -0.000000039708 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559297888302 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 8.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D+00 0.573D+00 Coeff: 0.427D+00 0.573D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=8.06D-05 DE=-3.97D-08 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: E= -250.559297899166 Delta-E= -0.000000010864 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559297899166 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 5.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-02 0.382D+00 0.622D+00 Coeff: -0.403D-02 0.382D+00 0.622D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.48D-05 DE=-1.09D-08 OVMax= 5.43D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559297904871 Delta-E= -0.000000005705 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559297904871 IErMin= 4 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-01 0.230D+00 0.428D+00 0.377D+00 Coeff: -0.358D-01 0.230D+00 0.428D+00 0.377D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.36D-05 DE=-5.70D-09 OVMax= 2.18D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559297906201 Delta-E= -0.000000001331 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559297906201 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-02 0.330D-01 0.505D-01 0.144D+00 0.781D+00 Coeff: -0.881D-02 0.330D-01 0.505D-01 0.144D+00 0.781D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=3.86D-06 DE=-1.33D-09 OVMax= 7.01D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559297906288 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 7.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559297906288 IErMin= 6 ErrMin= 7.82D-07 ErrMax= 7.82D-07 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-02-0.562D-01-0.119D+00-0.436D-01 0.362D+00 0.850D+00 Coeff: 0.675D-02-0.562D-01-0.119D+00-0.436D-01 0.362D+00 0.850D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=4.11D-06 DE=-8.71D-11 OVMax= 7.44D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559297906325 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559297906325 IErMin= 7 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.193D-01-0.403D-01-0.440D-01-0.713D-01 0.211D+00 Coeff-Com: 0.961D+00 Coeff: 0.334D-02-0.193D-01-0.403D-01-0.440D-01-0.713D-01 0.211D+00 Coeff: 0.961D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.71D-06 DE=-3.69D-11 OVMax= 4.64D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559297906334 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559297906334 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03 0.283D-02 0.442D-02-0.126D-01-0.124D+00-0.708D-01 Coeff-Com: 0.509D+00 0.691D+00 Coeff: 0.318D-03 0.283D-02 0.442D-02-0.126D-01-0.124D+00-0.708D-01 Coeff: 0.509D+00 0.691D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.19D-06 DE=-9.09D-12 OVMax= 2.57D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559297906338 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559297906338 IErMin= 9 ErrMin= 7.91D-08 ErrMax= 7.91D-08 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-03 0.712D-02 0.130D-01 0.106D-01-0.223D-01-0.805D-01 Coeff-Com: -0.152D+00 0.298D+00 0.927D+00 Coeff: -0.928D-03 0.712D-02 0.130D-01 0.106D-01-0.223D-01-0.805D-01 Coeff: -0.152D+00 0.298D+00 0.927D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=7.85D-07 DE=-3.41D-12 OVMax= 1.84D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559297906337 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.559297906338 IErMin=10 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-04-0.431D-03-0.101D-02 0.158D-02 0.256D-01 0.169D-01 Coeff-Com: -0.109D+00-0.694D-01-0.104D+00 0.124D+01 Coeff: -0.509D-04-0.431D-03-0.101D-02 0.158D-02 0.256D-01 0.169D-01 Coeff: -0.109D+00-0.694D-01-0.104D+00 0.124D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=3.51D-07 DE= 3.41D-13 OVMax= 1.21D-06 Cycle 16 Pass 1 IDiag 1: E= -250.559297906339 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559297906339 IErMin=11 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 6.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.125D-02-0.258D-02-0.182D-02 0.113D-01 0.184D-01 Coeff-Com: -0.773D-02-0.471D-01-0.222D+00 0.276D+00 0.977D+00 Coeff: 0.157D-03-0.125D-02-0.258D-02-0.182D-02 0.113D-01 0.184D-01 Coeff: -0.773D-02-0.471D-01-0.222D+00 0.276D+00 0.977D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.79D-07 DE=-1.88D-12 OVMax= 6.29D-07 Cycle 17 Pass 1 IDiag 1: E= -250.559297906341 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.49D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.559297906341 IErMin=12 ErrMin= 8.49D-09 ErrMax= 8.49D-09 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 2.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.600D-03-0.136D-02-0.208D-02-0.310D-02 0.491D-02 Coeff-Com: 0.385D-01 0.120D-01-0.101D+00-0.345D+00 0.572D+00 0.825D+00 Coeff: 0.119D-03-0.600D-03-0.136D-02-0.208D-02-0.310D-02 0.491D-02 Coeff: 0.385D-01 0.120D-01-0.101D+00-0.345D+00 0.572D+00 0.825D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=1.37D-07 DE=-1.42D-12 OVMax= 4.21D-07 SCF Done: E(UB+HF-LYP) = -250.559297906 A.U. after 17 cycles Convg = 0.7997D-08 -V/T = 2.0064 S**2 = 0.7614 KE= 2.489547067317D+02 PE=-1.040186175130D+03 EE= 3.156754981238D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7500 Leave Link 502 at Sun Jun 1 21:07:41 2008, MaxMem= 62914560 cpu: 53.5 (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= 1171 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:07:43 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 21:07:48 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 21:07:54 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.16471270D+00-6.06291448D-03 5.58040922D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001975065 0.000434893 -0.008913756 2 6 -0.000683588 0.000073211 0.003859636 3 6 0.000807106 -0.000011366 -0.003664876 4 6 -0.001011459 -0.000119272 0.003764697 5 6 0.002188595 -0.000248051 -0.008784374 6 7 -0.002504722 -0.000182942 0.009838497 7 1 -0.000315260 0.000007171 0.001448720 8 1 -0.000701649 -0.000464686 0.001468302 9 1 -0.000149384 -0.000126434 -0.000629574 10 1 0.000406796 0.000115644 -0.000515132 11 1 -0.000035727 0.000431164 0.001481999 12 1 0.000892402 -0.000073076 0.001478579 13 1 -0.000444082 0.000242195 -0.001168740 14 1 -0.001092095 0.000240901 0.001380950 15 1 0.000668004 -0.000319352 -0.001044928 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838497 RMS 0.002712357 Leave Link 716 at Sun Jun 1 21:07:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002757214 RMS 0.000945813 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 28 29 Trust test= 1.41D+00 RLast= 2.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00230 0.00231 0.00287 0.00516 Eigenvalues --- 0.01270 0.01377 0.01596 0.01706 0.01746 Eigenvalues --- 0.01813 0.01870 0.01983 0.02152 0.02939 Eigenvalues --- 0.04839 0.07385 0.11598 0.14847 0.15175 Eigenvalues --- 0.15520 0.15843 0.16000 0.18878 0.21550 Eigenvalues --- 0.23282 0.31275 0.35146 0.35251 0.35278 Eigenvalues --- 0.35298 0.36415 0.38413 0.39093 0.39904 Eigenvalues --- 0.44296 0.48299 0.48796 0.737071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.45109990D-04. Quartic linear search produced a step of 1.17449. Iteration 1 RMS(Cart)= 0.08874213 RMS(Int)= 0.00479259 Iteration 2 RMS(Cart)= 0.00464847 RMS(Int)= 0.00281168 Iteration 3 RMS(Cart)= 0.00004231 RMS(Int)= 0.00281163 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00281163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62090 0.00217 -0.00067 0.00168 0.00093 2.62183 R2 2.67731 -0.00211 0.00452 -0.00184 0.00245 2.67976 R3 2.06718 -0.00047 0.00019 -0.00033 -0.00014 2.06704 R4 5.58187 -0.00146 0.00757 -0.00065 0.00830 5.59017 R5 2.73239 -0.00033 -0.00244 0.00072 -0.00260 2.72979 R6 2.06599 0.00000 -0.00022 -0.00018 -0.00041 2.06558 R7 2.73259 -0.00034 -0.00244 0.00066 -0.00267 2.72992 R8 2.05136 0.00148 -0.00062 0.00101 0.00039 2.05175 R9 2.62117 0.00211 -0.00065 0.00160 0.00085 2.62202 R10 2.06597 0.00000 -0.00022 -0.00019 -0.00041 2.06556 R11 2.67602 -0.00188 0.00443 -0.00143 0.00277 2.67878 R12 2.06728 -0.00048 0.00019 -0.00037 -0.00018 2.06710 R13 5.69840 -0.00159 0.02695 -0.00069 0.02759 5.72599 R14 4.61017 0.00098 -0.02728 -0.03234 -0.06061 4.54956 R15 4.64090 0.00096 -0.02565 -0.03589 -0.06249 4.57840 R16 1.41961 0.00126 0.00082 0.00212 0.00294 1.42254 R17 1.41971 0.00121 0.00094 0.00213 0.00307 1.42278 A1 2.19673 -0.00134 0.00033 -0.00772 -0.00489 2.19184 A2 2.10271 -0.00051 -0.00136 -0.00355 -0.00510 2.09761 A3 1.98367 0.00185 0.00101 0.01135 0.01003 1.99369 A4 1.07118 0.00116 0.02817 0.02934 0.05935 1.13053 A5 2.10854 -0.00061 0.00092 -0.00017 0.00044 2.10898 A6 2.07886 -0.00031 -0.00098 -0.00140 -0.00203 2.07684 A7 2.09578 0.00092 0.00006 0.00158 0.00159 2.09737 A8 2.00252 0.00117 0.00052 0.00372 0.00356 2.00608 A9 2.14034 -0.00058 -0.00028 -0.00187 -0.00181 2.13854 A10 2.14032 -0.00059 -0.00024 -0.00186 -0.00176 2.13856 A11 2.10853 -0.00064 0.00091 -0.00016 0.00041 2.10895 A12 2.09578 0.00093 0.00003 0.00152 0.00151 2.09729 A13 2.07886 -0.00030 -0.00094 -0.00134 -0.00192 2.07695 A14 2.19689 -0.00134 0.00036 -0.00778 -0.00489 2.19201 A15 2.10160 -0.00041 -0.00146 -0.00337 -0.00497 2.09663 A16 1.98463 0.00175 0.00109 0.01123 0.00989 1.99453 A17 1.09733 0.00100 0.03394 0.03064 0.06659 1.16393 A18 1.95315 0.00276 -0.00304 0.01210 0.00535 1.95850 A19 2.50385 -0.00198 -0.04686 -0.03250 -0.08289 2.42097 A20 2.53874 -0.00214 -0.03944 -0.03050 -0.07295 2.46579 A21 1.13180 -0.00058 0.03109 -0.01337 0.03741 1.16921 A22 2.46622 -0.00001 -0.01289 0.00468 -0.00863 2.45759 A23 2.96263 -0.00025 -0.01351 0.00363 -0.01082 2.95181 A24 2.45378 0.00014 -0.01421 0.00426 -0.01028 2.44350 A25 2.93588 -0.00001 -0.01760 0.00286 -0.01586 2.92002 A26 2.80928 -0.00049 -0.04789 -0.00889 -0.05541 2.75387 A27 2.82278 -0.00042 -0.04588 -0.00845 -0.05285 2.76993 D1 -0.00247 0.00015 -0.00249 -0.00054 -0.00298 -0.00545 D2 3.13594 -0.00007 -0.00115 0.00276 0.00094 3.13688 D3 -3.12921 0.00027 0.00001 -0.00818 -0.00669 -3.13590 D4 0.00920 0.00005 0.00135 -0.00489 -0.00277 0.00643 D5 -2.73365 0.00088 0.06328 0.02260 0.08846 -2.64519 D6 0.17916 0.00052 0.02984 0.01693 0.04807 0.22723 D7 0.00269 -0.00011 0.00175 0.00043 0.00219 0.00488 D8 2.53083 0.00085 -0.06944 -0.00319 -0.06795 2.46288 D9 3.13031 -0.00024 -0.00062 0.00753 0.00560 3.13591 D10 -0.62474 0.00072 -0.07181 0.00390 -0.06454 -0.68928 D11 0.33392 0.00028 0.05215 0.02033 0.07197 0.40589 D12 0.00023 -0.00004 0.00091 0.00027 0.00113 0.00135 D13 -3.13953 -0.00006 0.00110 0.00007 0.00115 -3.13838 D14 -3.13815 0.00018 -0.00044 -0.00305 -0.00283 -3.14098 D15 0.00528 0.00017 -0.00025 -0.00325 -0.00281 0.00247 D16 0.00142 -0.00008 0.00110 0.00005 0.00117 0.00259 D17 -3.13675 0.00016 -0.00007 -0.00283 -0.00218 -3.13893 D18 3.14118 -0.00006 0.00091 0.00025 0.00114 -3.14087 D19 0.00301 0.00018 -0.00026 -0.00262 -0.00221 0.00080 D20 -0.00111 0.00011 -0.00186 -0.00013 -0.00196 -0.00307 D21 -3.12980 0.00029 -0.00020 -0.00831 -0.00703 -3.13683 D22 3.13709 -0.00012 -0.00070 0.00271 0.00136 3.13845 D23 0.00840 0.00006 0.00096 -0.00546 -0.00371 0.00469 D24 -2.74368 0.00083 0.06316 0.02226 0.08823 -2.65545 D25 0.17357 0.00052 0.02948 0.01608 0.04685 0.22042 D26 -0.00088 -0.00002 0.00045 -0.00009 0.00030 -0.00057 D27 2.48876 0.00095 -0.07595 -0.00215 -0.07342 2.41534 D28 3.12856 -0.00020 -0.00113 0.00753 0.00503 3.13359 D29 -0.66499 0.00077 -0.07753 0.00547 -0.06869 -0.73369 D30 0.32304 0.00026 0.05116 0.02009 0.07073 0.39376 D31 -2.62317 -0.00020 0.06823 0.00364 0.06829 -2.55487 D32 2.48574 -0.00028 -0.09130 -0.03772 -0.12639 2.35935 D33 -2.65873 -0.00013 0.06044 0.00185 0.05783 -2.60090 D34 2.49596 -0.00038 -0.08922 -0.03964 -0.12560 2.37036 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.340174 0.001800 NO RMS Displacement 0.090377 0.001200 NO Predicted change in Energy=-2.658802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:07:57 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 0.554110 -0.267205 -0.500953 2 6 0 0.214262 -0.276605 0.844158 3 6 0 1.203283 0.001251 1.859706 4 6 0 2.529013 0.280895 1.358567 5 6 0 2.789824 0.276081 -0.004203 6 7 0 1.843054 0.007519 -1.024473 7 1 0 0.968380 -0.001651 2.919726 8 1 0 -0.204563 -0.473868 -1.261328 9 1 0 -0.817511 -0.498920 1.128411 10 1 0 3.343891 0.500163 2.053293 11 1 0 3.799016 0.485032 -0.370812 12 1 0 1.161262 0.772667 -3.202977 13 1 0 0.817114 0.975261 -3.841093 14 1 0 3.291990 -0.777832 -2.800340 15 1 0 3.863826 -0.979404 -3.246694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387411 0.000000 3 C 2.462967 1.444543 0.000000 4 C 2.767394 2.435876 1.444611 0.000000 5 C 2.353793 2.767436 2.463088 1.387511 0.000000 6 N 1.418070 2.495089 2.954291 2.494825 1.417551 7 H 3.455891 2.225371 1.085739 2.225449 3.456032 8 H 1.093830 2.155782 3.456678 3.860822 3.333038 9 H 2.142397 1.093060 2.206484 3.443879 3.859574 10 H 3.859522 3.443829 2.206489 1.093046 2.142543 11 H 3.333499 3.860920 3.456456 2.155303 1.093861 12 H 2.958192 4.286850 5.121290 4.787511 3.623667 13 H 3.573433 4.886939 5.796286 5.518079 4.370602 14 H 3.611635 4.796458 5.165821 4.358846 3.030064 15 H 4.358961 5.527053 5.840848 4.957671 3.639158 6 7 8 9 10 6 N 0.000000 7 H 4.040030 0.000000 8 H 2.116735 4.368065 0.000000 9 H 3.459768 2.577885 2.467222 0.000000 10 H 3.459459 2.577902 4.952471 4.378452 0.000000 11 H 2.116857 4.367723 4.212025 4.952591 2.466506 12 H 2.407524 6.174484 2.681292 4.928833 5.697938 13 H 3.149988 6.832708 3.130333 5.435180 6.430716 14 H 2.422787 6.222602 3.832340 5.692177 5.019335 15 H 3.161614 6.882176 4.555111 6.425521 5.527143 11 12 13 14 15 11 H 0.000000 12 H 3.880933 0.000000 13 H 4.601621 0.752778 0.000000 14 H 2.784692 2.665739 3.206480 0.000000 15 H 3.227921 3.221105 3.668308 0.752901 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1672256 3.3152393 2.1065314 Leave Link 202 at Sun Jun 1 21:07:59 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.1251957767 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 21:08:00 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= 1171 LenP2D= 5970. 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 21:08:02 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:08:03 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. of initial guess= 0.7614 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= -250.809327338087 Leave Link 401 at Sun Jun 1 21:08:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.556488997225 DIIS: error= 5.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.556488997225 IErMin= 1 ErrMin= 5.93D-03 ErrMax= 5.93D-03 EMaxC= 1.00D-01 BMatC= 4.14D-03 BMatP= 4.14D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.233 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=1.22D-03 MaxDP=1.30D-02 OVMax= 2.35D-02 Cycle 2 Pass 0 IDiag 1: E= -250.557942088113 Delta-E= -0.001453090887 Rises=F Damp=T DIIS: error= 3.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.557942088113 IErMin= 2 ErrMin= 3.44D-03 ErrMax= 3.44D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 4.14D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.44D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.82D-04 MaxDP=8.06D-03 DE=-1.45D-03 OVMax= 3.86D-03 Cycle 3 Pass 0 IDiag 1: E= -250.559593316951 Delta-E= -0.001651228839 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559593316951 IErMin= 3 ErrMin= 3.59D-04 ErrMax= 3.59D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.622D+00 0.113D+01 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D+00 0.113D+01 0.493D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=1.22D-03 DE=-1.65D-03 OVMax= 1.46D-03 Cycle 4 Pass 0 IDiag 1: E= -250.559597501479 Delta-E= -0.000004184528 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559597501479 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.213D-01 0.343D-01 0.334D+00 0.653D+00 Coeff-En: 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: -0.213D-01 0.342D-01 0.334D+00 0.653D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=5.06D-04 DE=-4.18D-06 OVMax= 7.94D-04 Cycle 5 Pass 0 IDiag 1: E= -250.559598822894 Delta-E= -0.000001321415 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559598822894 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 6.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.457D-01-0.859D-01 0.166D+00 0.428D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: 0.456D-01-0.858D-01 0.166D+00 0.428D+00 0.446D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.40D-04 DE=-1.32D-06 OVMax= 4.15D-04 Cycle 6 Pass 0 IDiag 1: E= -250.559599178967 Delta-E= -0.000000356073 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559599178967 IErMin= 6 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.394D-01 0.822D-03 0.366D-01 0.197D+00 0.783D+00 Coeff: 0.214D-01-0.394D-01 0.822D-03 0.366D-01 0.197D+00 0.783D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=4.15D-05 DE=-3.56D-07 OVMax= 1.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -250.559656326732 Delta-E= -0.000057147766 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559656326732 IErMin= 1 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=4.15D-05 DE=-5.71D-05 OVMax= 1.63D-04 Cycle 8 Pass 1 IDiag 1: E= -250.559656381563 Delta-E= -0.000000054831 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559656381563 IErMin= 2 ErrMin= 5.91D-06 ErrMax= 5.91D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D+00 0.854D+00 Coeff: 0.146D+00 0.854D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=3.34D-05 DE=-5.48D-08 OVMax= 5.12D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559656381235 Delta-E= 0.000000000329 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.559656381563 IErMin= 2 ErrMin= 5.91D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.549D+00 0.472D+00 Coeff: -0.213D-01 0.549D+00 0.472D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.72D-05 DE= 3.29D-10 OVMax= 3.87D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559656385264 Delta-E= -0.000000004029 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559656385264 IErMin= 4 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.295D+00 0.317D+00 0.416D+00 Coeff: -0.285D-01 0.295D+00 0.317D+00 0.416D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=8.21D-06 DE=-4.03D-09 OVMax= 1.57D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559656385918 Delta-E= -0.000000000654 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559656385918 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-02 0.375D-01 0.446D-01 0.165D+00 0.759D+00 Coeff: -0.626D-02 0.375D-01 0.446D-01 0.165D+00 0.759D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=3.55D-06 DE=-6.54D-10 OVMax= 6.90D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559656385963 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559656385963 IErMin= 6 ErrMin= 5.68D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 8.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-02-0.525D-01-0.559D-01-0.392D-02 0.416D+00 0.693D+00 Coeff: 0.331D-02-0.525D-01-0.559D-01-0.392D-02 0.416D+00 0.693D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.46D-06 DE=-4.50D-11 OVMax= 4.93D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559656385987 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559656385987 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-02-0.337D-01-0.393D-01-0.589D-01-0.132D+00 0.272D+00 Coeff-Com: 0.989D+00 Coeff: 0.365D-02-0.337D-01-0.393D-01-0.589D-01-0.132D+00 0.272D+00 Coeff: 0.989D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=2.12D-06 DE=-2.32D-11 OVMax= 4.00D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559656385997 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559656385997 IErMin= 8 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 6.45D-13 BMatP= 5.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-03 0.701D-02 0.577D-02-0.144D-02-0.915D-01-0.906D-01 Coeff-Com: 0.865D-01 0.108D+01 Coeff: -0.341D-03 0.701D-02 0.577D-02-0.144D-02-0.915D-01-0.906D-01 Coeff: 0.865D-01 0.108D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.28D-06 DE=-1.01D-11 OVMax= 2.39D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559656385997 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.559656385997 IErMin= 9 ErrMin= 6.24D-08 ErrMax= 6.24D-08 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 6.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.954D-02 0.957D-02 0.833D-02-0.365D-01-0.975D-01 Coeff-Com: -0.113D+00 0.653D+00 0.567D+00 Coeff: -0.746D-03 0.954D-02 0.957D-02 0.833D-02-0.365D-01-0.975D-01 Coeff: -0.113D+00 0.653D+00 0.567D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.98D-07 DE= 2.27D-13 OVMax= 6.95D-07 Cycle 16 Pass 1 IDiag 1: E= -250.559656385998 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559656385998 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 3.56D-14 BMatP= 4.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.443D-03 0.105D-02 0.340D-02 0.247D-01 0.107D-01 Coeff-Com: -0.661D-01-0.176D+00 0.323D-01 0.117D+01 Coeff: -0.122D-03 0.443D-03 0.105D-02 0.340D-02 0.247D-01 0.107D-01 Coeff: -0.661D-01-0.176D+00 0.323D-01 0.117D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.80D-07 DE=-1.99D-12 OVMax= 8.50D-07 Cycle 17 Pass 1 IDiag 1: E= -250.559656385996 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.559656385998 IErMin=11 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 3.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-04-0.137D-02-0.111D-02-0.800D-04 0.142D-01 0.213D-01 Coeff-Com: -0.796D-02-0.153D+00-0.149D+00 0.485D+00 0.792D+00 Coeff: 0.723D-04-0.137D-02-0.111D-02-0.800D-04 0.142D-01 0.213D-01 Coeff: -0.796D-02-0.153D+00-0.149D+00 0.485D+00 0.792D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=1.15D-07 DE= 2.22D-12 OVMax= 3.76D-07 SCF Done: E(UB+HF-LYP) = -250.559656386 A.U. after 17 cycles Convg = 0.7270D-08 -V/T = 2.0065 S**2 = 0.7614 KE= 2.489498077799D+02 PE=-1.040429291817D+03 EE= 3.157946318741D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7501 Leave Link 502 at Sun Jun 1 21:08:32 2008, MaxMem= 62914560 cpu: 51.5 (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= 1171 LenP2D= 5970. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:08:33 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 21:08:34 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 21:08:41 2008, MaxMem= 62914560 cpu: 10.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18264377D+00-8.30007878D-03 6.21608834D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003358706 0.000655724 -0.006932492 2 6 -0.000880350 -0.000285725 0.002839928 3 6 0.000510152 -0.000002431 -0.002306860 4 6 -0.000436709 0.000160923 0.002942779 5 6 0.000074364 -0.000351464 -0.007704277 6 7 -0.002274188 -0.000260130 0.008784788 7 1 -0.000303619 0.000004770 0.001386367 8 1 0.000188420 -0.000087372 0.000717132 9 1 -0.000250010 -0.000098148 -0.000354862 10 1 0.000386012 0.000091997 -0.000228920 11 1 -0.000512871 0.000055670 0.000437008 12 1 0.000428230 -0.000097432 0.001107050 13 1 -0.000100641 0.000270733 -0.000944126 14 1 -0.000371518 0.000341500 0.001278267 15 1 0.000184022 -0.000398615 -0.001021781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784788 RMS 0.002280365 Leave Link 716 at Sun Jun 1 21:08:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003417891 RMS 0.000883946 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= 1.35D+00 RLast= 3.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00230 0.00232 0.00306 0.00632 Eigenvalues --- 0.01003 0.01315 0.01598 0.01697 0.01754 Eigenvalues --- 0.01817 0.01928 0.01983 0.02255 0.02972 Eigenvalues --- 0.04874 0.07700 0.11808 0.14578 0.15140 Eigenvalues --- 0.15407 0.15778 0.16000 0.16878 0.21502 Eigenvalues --- 0.22810 0.34337 0.35146 0.35251 0.35280 Eigenvalues --- 0.35563 0.38057 0.38436 0.38701 0.39848 Eigenvalues --- 0.44290 0.47736 0.47795 0.730611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.45475893D-04. Quartic linear search produced a step of 1.73153. Iteration 1 RMS(Cart)= 0.19963082 RMS(Int)= 0.02584277 Iteration 2 RMS(Cart)= 0.03719854 RMS(Int)= 0.01513122 Iteration 3 RMS(Cart)= 0.00201049 RMS(Int)= 0.01510828 Iteration 4 RMS(Cart)= 0.00006054 RMS(Int)= 0.01510825 Iteration 5 RMS(Cart)= 0.00000288 RMS(Int)= 0.01510825 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01510825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62183 0.00217 0.00161 0.00264 0.00368 2.62551 R2 2.67976 -0.00342 0.00425 -0.01026 -0.00515 2.67461 R3 2.06704 -0.00061 -0.00024 -0.00112 -0.00136 2.06568 R4 5.59017 -0.00116 0.01438 0.02415 0.04294 5.63311 R5 2.72979 0.00009 -0.00451 0.00014 -0.00960 2.72019 R6 2.06558 0.00016 -0.00070 0.00023 -0.00047 2.06511 R7 2.72992 0.00007 -0.00462 0.00016 -0.00973 2.72019 R8 2.05175 0.00142 0.00068 0.00156 0.00224 2.05399 R9 2.62202 0.00214 0.00147 0.00273 0.00353 2.62555 R10 2.06556 0.00016 -0.00072 0.00022 -0.00049 2.06507 R11 2.67878 -0.00325 0.00479 -0.01054 -0.00503 2.67375 R12 2.06710 -0.00061 -0.00031 -0.00109 -0.00141 2.06569 R13 5.72599 -0.00133 0.04777 0.03003 0.08231 5.80830 R14 4.54956 0.00080 -0.10494 -0.01500 -0.12250 4.42706 R15 4.57840 0.00085 -0.10821 -0.01114 -0.12208 4.45633 R16 1.42254 0.00092 0.00509 0.00071 0.00579 1.42834 R17 1.42278 0.00085 0.00532 0.00054 0.00585 1.42863 A1 2.19184 -0.00036 -0.00847 0.00537 0.01131 2.20315 A2 2.09761 -0.00027 -0.00883 0.00428 -0.00651 2.09109 A3 1.99369 0.00062 0.01737 -0.00971 -0.00487 1.98882 A4 1.13053 0.00020 0.10277 0.02185 0.12998 1.26051 A5 2.10898 -0.00074 0.00077 -0.00339 -0.00375 2.10523 A6 2.07684 0.00002 -0.00351 0.00280 0.00143 2.07827 A7 2.09737 0.00072 0.00275 0.00060 0.00232 2.09968 A8 2.00608 0.00030 0.00617 -0.00111 0.00086 2.00694 A9 2.13854 -0.00014 -0.00313 0.00059 -0.00045 2.13809 A10 2.13856 -0.00015 -0.00304 0.00052 -0.00041 2.13815 A11 2.10895 -0.00074 0.00072 -0.00312 -0.00369 2.10526 A12 2.09729 0.00073 0.00261 0.00059 0.00231 2.09960 A13 2.07695 0.00001 -0.00332 0.00253 0.00137 2.07832 A14 2.19201 -0.00038 -0.00846 0.00511 0.01132 2.20332 A15 2.09663 -0.00016 -0.00860 0.00414 -0.00608 2.09054 A16 1.99453 0.00055 0.01713 -0.00930 -0.00527 1.98925 A17 1.16393 0.00003 0.11531 0.02214 0.14431 1.30823 A18 1.95850 0.00193 0.00926 -0.00285 -0.01605 1.94245 A19 2.42097 -0.00164 -0.14352 -0.05111 -0.20647 2.21450 A20 2.46579 -0.00183 -0.12632 -0.05130 -0.18582 2.27997 A21 1.16921 -0.00077 0.06478 0.04561 0.20352 1.37273 A22 2.45759 0.00027 -0.01495 0.05323 0.03618 2.49377 A23 2.95181 -0.00030 -0.01874 0.04725 0.02381 2.97562 A24 2.44350 0.00048 -0.01779 0.04972 0.03052 2.47402 A25 2.92002 0.00000 -0.02747 0.04261 0.00939 2.92941 A26 2.75387 -0.00046 -0.09594 -0.04410 -0.12743 2.62643 A27 2.76993 -0.00039 -0.09152 -0.04176 -0.12050 2.64943 D1 -0.00545 0.00023 -0.00516 0.00361 -0.00117 -0.00662 D2 3.13688 -0.00008 0.00163 -0.00319 -0.00477 3.13211 D3 -3.13590 0.00038 -0.01158 0.01009 0.00564 -3.13026 D4 0.00643 0.00007 -0.00479 0.00330 0.00204 0.00847 D5 -2.64519 0.00083 0.15317 0.08615 0.24715 -2.39805 D6 0.22723 0.00052 0.08323 0.04717 0.13709 0.36433 D7 0.00488 -0.00016 0.00379 -0.00180 0.00189 0.00677 D8 2.46288 0.00084 -0.11766 -0.05664 -0.14933 2.31354 D9 3.13591 -0.00031 0.00970 -0.00788 -0.00459 3.13132 D10 -0.68928 0.00069 -0.11176 -0.06271 -0.15581 -0.84509 D11 0.40589 0.00041 0.12462 0.05157 0.16823 0.57412 D12 0.00135 -0.00008 0.00195 -0.00188 -0.00028 0.00107 D13 -3.13838 -0.00009 0.00200 -0.00167 0.00009 -3.13829 D14 -3.14098 0.00023 -0.00491 0.00500 0.00336 -3.13762 D15 0.00247 0.00022 -0.00486 0.00521 0.00374 0.00621 D16 0.00259 -0.00011 0.00202 -0.00130 0.00068 0.00326 D17 -3.13893 0.00021 -0.00378 0.00530 0.00496 -3.13397 D18 -3.14087 -0.00009 0.00198 -0.00151 0.00030 -3.14056 D19 0.00080 0.00023 -0.00382 0.00509 0.00458 0.00539 D20 -0.00307 0.00017 -0.00339 0.00320 0.00021 -0.00286 D21 -3.13683 0.00040 -0.01217 0.01039 0.00545 -3.13138 D22 3.13845 -0.00014 0.00235 -0.00333 -0.00402 3.13442 D23 0.00469 0.00008 -0.00643 0.00386 0.00122 0.00591 D24 -2.65545 0.00080 0.15278 0.08178 0.24324 -2.41221 D25 0.22042 0.00054 0.08112 0.04379 0.13110 0.35151 D26 -0.00057 -0.00004 0.00053 -0.00163 -0.00140 -0.00197 D27 2.41534 0.00095 -0.12712 -0.06017 -0.16259 2.25275 D28 3.13359 -0.00026 0.00871 -0.00840 -0.00639 3.12720 D29 -0.73369 0.00074 -0.11894 -0.06694 -0.16758 -0.90127 D30 0.39376 0.00037 0.12247 0.04782 0.16221 0.55598 D31 -2.55487 -0.00018 0.11825 0.04157 0.12793 -2.42695 D32 2.35935 -0.00034 -0.21885 -0.09425 -0.28268 2.07667 D33 -2.60090 -0.00012 0.10013 0.03622 0.09958 -2.50132 D34 2.37036 -0.00046 -0.21748 -0.09443 -0.27710 2.09326 Item Value Threshold Converged? Maximum Force 0.003418 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.882121 0.001800 NO RMS Displacement 0.228492 0.001200 NO Predicted change in Energy=-1.591297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:08:43 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 0.617709 -0.383262 -0.548289 2 6 0 0.268479 -0.404077 0.796302 3 6 0 1.213167 -0.002615 1.805484 4 6 0 2.499689 0.406386 1.305846 5 6 0 2.763285 0.401594 -0.058293 6 7 0 1.866008 0.016512 -1.082262 7 1 0 0.973646 -0.009856 2.865663 8 1 0 -0.113564 -0.680762 -1.304347 9 1 0 -0.736362 -0.727451 1.079066 10 1 0 3.284902 0.721621 1.997401 11 1 0 3.748225 0.705762 -0.421994 12 1 0 1.230010 1.120581 -3.048166 13 1 0 0.909380 1.436131 -3.655556 14 1 0 3.148490 -1.130978 -2.694575 15 1 0 3.683888 -1.446202 -3.125290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389360 0.000000 3 C 2.457582 1.439464 0.000000 4 C 2.757391 2.427917 1.439464 0.000000 5 C 2.336577 2.757444 2.457624 1.389381 0.000000 6 N 1.415343 2.501599 2.960683 2.501322 1.414888 7 H 3.452707 2.221469 1.086923 2.221506 3.452769 8 H 1.093111 2.152961 3.448355 3.850206 3.316686 9 H 2.144821 1.092809 2.203119 3.436428 3.849137 10 H 3.849054 3.436370 2.203051 1.092786 2.144849 11 H 3.316935 3.850276 3.448184 2.152650 1.093117 12 H 2.980914 4.246064 4.981945 4.591250 3.436163 13 H 3.612530 4.859646 5.655549 5.310835 4.177025 14 H 3.401540 4.583566 5.026849 4.334490 3.073621 15 H 4.143939 5.303766 5.700960 4.946653 3.697071 6 7 8 9 10 6 N 0.000000 7 H 4.047606 0.000000 8 H 2.110502 4.361321 0.000000 9 H 3.463690 2.575073 2.463882 0.000000 10 H 3.463345 2.575042 4.941436 4.371923 0.000000 11 H 2.110394 4.361087 4.196953 4.941538 2.463410 12 H 2.342700 6.026357 2.844457 4.931114 5.462554 13 H 3.090679 6.679918 3.325031 5.459505 6.173293 14 H 2.358187 6.074793 3.574413 5.430955 5.046322 15 H 3.101320 6.730529 4.280464 6.142623 5.576792 11 12 13 14 15 11 H 0.000000 12 H 3.662003 0.000000 13 H 4.364448 0.755843 0.000000 14 H 2.982938 2.979112 3.539370 0.000000 15 H 3.455850 3.551879 4.035706 0.755998 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0886172 3.3195531 2.1891610 Leave Link 202 at Sun Jun 1 21:08:45 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.7755736339 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 21:08:46 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= 1171 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= 118868 NUsed= 125488 NTot= 125520 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 1 21:08:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:08:49 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. of initial guess= 0.7614 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= -250.805809061930 Leave Link 401 at Sun Jun 1 21:08:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.541021618835 DIIS: error= 1.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.541021618835 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 1.45D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.50D-02 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.07D-02 MaxDP=1.78D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -250.297947963608 Delta-E= 0.243073655226 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 5.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.541021618835 IErMin= 1 ErrMin= 1.45D-02 ErrMax= 5.72D-02 EMaxC= 1.00D+00 BMatC= 7.29D-01 BMatP= 2.50D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D+00 0.342D-01 Coeff: 0.966D+00 0.342D-01 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.250 Goal= None Shift= 0.000 RMSDP=3.03D-03 MaxDP=2.89D-02 DE= 2.43D-01 OVMax= 1.27D-01 Cycle 3 Pass 0 IDiag 1: E= -250.559102731857 Delta-E= -0.261154768249 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559102731857 IErMin= 3 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D+00 BMatC= 1.42D-03 BMatP= 2.50D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-01 0.398D-01 0.105D+01 Coeff: -0.929D-01 0.398D-01 0.105D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.48D-04 MaxDP=9.80D-03 DE=-2.61D-01 OVMax= 1.00D-02 Cycle 4 Pass 0 IDiag 1: E= -250.559716076757 Delta-E= -0.000613344900 Rises=F Damp=F DIIS: error= 7.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559716076757 IErMin= 4 ErrMin= 7.20D-04 ErrMax= 7.20D-04 EMaxC= 1.00D+00 BMatC= 5.36D-05 BMatP= 1.42D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.969D-02 0.293D+00 0.726D+00 Coeff: -0.286D-01 0.969D-02 0.293D+00 0.726D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.51D-03 DE=-6.13D-04 OVMax= 5.21D-03 Cycle 5 Pass 0 IDiag 1: E= -250.559707580427 Delta-E= 0.000008496329 Rises=F Damp=F DIIS: error= 9.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -250.559716076757 IErMin= 4 ErrMin= 7.20D-04 ErrMax= 9.83D-04 EMaxC= 1.00D+00 BMatC= 9.29D-05 BMatP= 5.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-02 0.737D-03 0.506D-01 0.563D+00 0.392D+00 Coeff: -0.637D-02 0.737D-03 0.506D-01 0.563D+00 0.392D+00 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.97D-05 MaxDP=1.32D-03 DE= 8.50D-06 OVMax= 2.86D-03 Cycle 6 Pass 0 IDiag 1: E= -250.559735253988 Delta-E= -0.000027673560 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559735253988 IErMin= 6 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D+00 BMatC= 1.82D-06 BMatP= 5.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03-0.382D-03-0.624D-02 0.185D+00 0.160D+00 0.662D+00 Coeff: -0.303D-03-0.382D-03-0.624D-02 0.185D+00 0.160D+00 0.662D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=3.09D-04 DE=-2.77D-05 OVMax= 3.39D-04 Cycle 7 Pass 0 IDiag 1: E= -250.559735661266 Delta-E= -0.000000407278 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559735661266 IErMin= 7 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D+00 BMatC= 7.68D-07 BMatP= 1.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.487D-03-0.182D-01-0.322D-01-0.507D-02 0.425D+00 Coeff-Com: 0.630D+00 Coeff: 0.156D-02-0.487D-03-0.182D-01-0.322D-01-0.507D-02 0.425D+00 Coeff: 0.630D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=1.67D-04 DE=-4.07D-07 OVMax= 2.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -250.559819032733 Delta-E= -0.000083371467 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559819032733 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.98D-06 MaxDP=1.67D-04 DE=-8.34D-05 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: E= -250.559819119357 Delta-E= -0.000000086624 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559819119357 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D+00 BMatC= 2.18D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D+00 0.823D+00 Coeff: 0.177D+00 0.823D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=5.84D-05 DE=-8.66D-08 OVMax= 7.19D-05 Cycle 10 Pass 1 IDiag 1: E= -250.559819127126 Delta-E= -0.000000007770 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559819127126 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.20D-05 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.432D+00 0.630D+00 Coeff: -0.623D-01 0.432D+00 0.630D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.22D-05 DE=-7.77D-09 OVMax= 6.46D-05 Cycle 11 Pass 1 IDiag 1: E= -250.559819132718 Delta-E= -0.000000005591 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559819132718 IErMin= 4 ErrMin= 6.51D-06 ErrMax= 6.51D-06 EMaxC= 1.00D+00 BMatC= 1.66D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.968D-01 0.254D+00 0.687D+00 Coeff: -0.379D-01 0.968D-01 0.254D+00 0.687D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.34D-07 MaxDP=2.16D-05 DE=-5.59D-09 OVMax= 3.38D-05 Cycle 12 Pass 1 IDiag 1: E= -250.559819133699 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559819133699 IErMin= 5 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D+00 BMatC= 1.33D-09 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-02-0.189D+00-0.177D+00 0.595D+00 0.766D+00 Coeff: 0.431D-02-0.189D+00-0.177D+00 0.595D+00 0.766D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=1.71D-05 DE=-9.82D-10 OVMax= 3.96D-05 Cycle 13 Pass 1 IDiag 1: E= -250.559819134569 Delta-E= -0.000000000870 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559819134569 IErMin= 6 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D+00 BMatC= 3.82D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.160D+00-0.195D+00 0.283D+00 0.521D+00 0.537D+00 Coeff: 0.137D-01-0.160D+00-0.195D+00 0.283D+00 0.521D+00 0.537D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=6.16D-06 DE=-8.70D-10 OVMax= 1.11D-05 Cycle 14 Pass 1 IDiag 1: E= -250.559819134739 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559819134739 IErMin= 7 ErrMin= 6.16D-07 ErrMax= 6.16D-07 EMaxC= 1.00D+00 BMatC= 4.70D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-02-0.196D-01-0.414D-01-0.269D-01 0.227D-02 0.268D+00 Coeff-Com: 0.814D+00 Coeff: 0.406D-02-0.196D-01-0.414D-01-0.269D-01 0.227D-02 0.268D+00 Coeff: 0.814D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.04D-06 DE=-1.70D-10 OVMax= 6.65D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559819134766 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559819134766 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D+00 BMatC= 1.68D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.154D-01 0.188D-01-0.302D-01-0.463D-01-0.541D-01 Coeff-Com: 0.249D-01 0.107D+01 Coeff: -0.125D-02 0.154D-01 0.188D-01-0.302D-01-0.463D-01-0.541D-01 Coeff: 0.249D-01 0.107D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=1.13D-06 DE=-2.76D-11 OVMax= 1.85D-06 Cycle 16 Pass 1 IDiag 1: E= -250.559819134767 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559819134767 IErMin= 9 ErrMin= 8.64D-08 ErrMax= 8.64D-08 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.109D-01 0.157D-01-0.129D-01-0.271D-01-0.620D-01 Coeff-Com: -0.901D-01 0.611D+00 0.555D+00 Coeff: -0.120D-02 0.109D-01 0.157D-01-0.129D-01-0.271D-01-0.620D-01 Coeff: -0.901D-01 0.611D+00 0.555D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.84D-07 DE=-5.12D-13 OVMax= 4.96D-07 Cycle 17 Pass 1 IDiag 1: E= -250.559819134768 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559819134768 IErMin=10 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D+00 BMatC= 1.00D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03-0.139D-03 0.905D-03 0.457D-02 0.747D-03-0.764D-02 Coeff-Com: -0.474D-01-0.529D-01 0.153D+00 0.949D+00 Coeff: -0.110D-03-0.139D-03 0.905D-03 0.457D-02 0.747D-03-0.764D-02 Coeff: -0.474D-01-0.529D-01 0.153D+00 0.949D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.33D-07 DE=-1.19D-12 OVMax= 8.13D-07 Cycle 18 Pass 1 IDiag 1: E= -250.559819134769 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559819134769 IErMin=11 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D+00 BMatC= 2.60D-14 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.121D-02-0.166D-02 0.205D-02 0.297D-02 0.457D-02 Coeff-Com: 0.579D-02-0.653D-01-0.948D-01 0.182D+00 0.965D+00 Coeff: 0.118D-03-0.121D-02-0.166D-02 0.205D-02 0.297D-02 0.457D-02 Coeff: 0.579D-02-0.653D-01-0.948D-01 0.182D+00 0.965D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=1.24D-07 DE=-6.25D-13 OVMax= 4.68D-07 SCF Done: E(UB+HF-LYP) = -250.559819135 A.U. after 18 cycles Convg = 0.8975D-08 -V/T = 2.0063 S**2 = 0.7612 KE= 2.489825458690D+02 PE=-1.041724878564D+03 EE= 3.164069399266D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7501 Leave Link 502 at Sun Jun 1 21:09:19 2008, MaxMem= 62914560 cpu: 53.5 (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= 1171 LenP2D= 5988. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:09:20 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 21:09:21 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 21:09:28 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.22157758D+00-1.58929362D-02 7.67198199D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540771 -0.000592197 -0.007448855 2 6 -0.001142919 -0.000491120 -0.000968996 3 6 -0.000673392 -0.000027456 0.002857788 4 6 0.001434307 0.000322794 -0.000330123 5 6 0.005585004 0.001075179 -0.005833538 6 7 -0.003010411 -0.000453240 0.011736263 7 1 -0.000156806 0.000002170 0.000699911 8 1 -0.000516803 -0.000528298 0.000457745 9 1 -0.000167451 -0.000282635 -0.000660859 10 1 0.000446341 0.000278015 -0.000528399 11 1 0.000258236 0.000505687 0.000542323 12 1 -0.000100060 -0.000253407 0.000129271 13 1 0.000311833 0.000366005 -0.000471970 14 1 0.000900083 0.000710726 0.000630951 15 1 -0.000627190 -0.000632223 -0.000811512 ------------------------------------------------------------------- Cartesian Forces: Max 0.011736263 RMS 0.002563647 Leave Link 716 at Sun Jun 1 21:09:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005348275 RMS 0.001287590 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 30 31 Trust test= 1.02D+00 RLast= 8.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00231 0.00232 0.00301 0.00608 Eigenvalues --- 0.00940 0.01302 0.01602 0.01714 0.01740 Eigenvalues --- 0.01811 0.01983 0.02081 0.02475 0.02971 Eigenvalues --- 0.04997 0.07839 0.12381 0.13587 0.14458 Eigenvalues --- 0.15086 0.15521 0.16000 0.17893 0.21364 Eigenvalues --- 0.22395 0.33388 0.35146 0.35251 0.35277 Eigenvalues --- 0.35493 0.36827 0.38417 0.38703 0.39757 Eigenvalues --- 0.44267 0.46667 0.47287 0.774121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.80725880D-04. Quartic linear search produced a step of -0.33661. Iteration 1 RMS(Cart)= 0.03739832 RMS(Int)= 0.00403184 Iteration 2 RMS(Cart)= 0.00083881 RMS(Int)= 0.00393506 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00393506 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00393506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 0.00042 -0.00124 0.00338 0.00233 2.62784 R2 2.67461 0.00021 0.00173 -0.00843 -0.00695 2.66767 R3 2.06568 0.00017 0.00046 -0.00050 -0.00004 2.06564 R4 5.63311 -0.00155 -0.01445 0.06494 0.04921 5.68232 R5 2.72019 0.00398 0.00323 0.00159 0.00618 2.72637 R6 2.06511 0.00007 0.00016 -0.00072 -0.00057 2.06454 R7 2.72019 0.00400 0.00327 0.00149 0.00617 2.72636 R8 2.05399 0.00072 -0.00075 0.00228 0.00153 2.05552 R9 2.62555 0.00045 -0.00119 0.00325 0.00232 2.62787 R10 2.06507 0.00007 0.00017 -0.00073 -0.00056 2.06451 R11 2.67375 0.00026 0.00169 -0.00756 -0.00609 2.66766 R12 2.06569 0.00019 0.00047 -0.00055 -0.00008 2.06561 R13 5.80830 -0.00160 -0.02771 0.05999 0.03111 5.83941 R14 4.42706 0.00169 0.04123 -0.02862 0.01340 4.44046 R15 4.45633 0.00168 0.04109 -0.03553 0.00628 4.46261 R16 1.42834 0.00040 -0.00195 0.00420 0.00225 1.43059 R17 1.42863 0.00028 -0.00197 0.00410 0.00213 1.43076 A1 2.20315 -0.00286 -0.00381 -0.01466 -0.02228 2.18087 A2 2.09109 0.00088 0.00219 -0.00494 -0.00197 2.08913 A3 1.98882 0.00197 0.00164 0.01976 0.02437 2.01319 A4 1.26051 0.00075 -0.04375 0.08048 0.03473 1.29524 A5 2.10523 -0.00001 0.00126 -0.00194 -0.00037 2.10485 A6 2.07827 -0.00065 -0.00048 -0.00226 -0.00336 2.07491 A7 2.09968 0.00066 -0.00078 0.00421 0.00373 2.10341 A8 2.00694 0.00043 -0.00029 0.00796 0.00864 2.01558 A9 2.13809 -0.00021 0.00015 -0.00395 -0.00428 2.13381 A10 2.13815 -0.00022 0.00014 -0.00401 -0.00436 2.13380 A11 2.10526 0.00001 0.00124 -0.00181 -0.00022 2.10504 A12 2.09960 0.00064 -0.00078 0.00412 0.00355 2.10315 A13 2.07832 -0.00065 -0.00046 -0.00229 -0.00332 2.07499 A14 2.20332 -0.00292 -0.00381 -0.01493 -0.02265 2.18068 A15 2.09054 0.00095 0.00205 -0.00445 -0.00182 2.08872 A16 1.98925 0.00197 0.00178 0.01951 0.02453 2.01378 A17 1.30823 0.00050 -0.04857 0.08280 0.03187 1.34011 A18 1.94245 0.00535 0.00540 0.02537 0.03688 1.97933 A19 2.21450 -0.00225 0.06950 -0.10239 -0.02933 2.18516 A20 2.27997 -0.00256 0.06255 -0.09691 -0.03200 2.24797 A21 1.37273 0.00006 -0.06850 0.04188 -0.04840 1.32433 A22 2.49377 -0.00013 -0.01218 0.04188 0.03069 2.52446 A23 2.97562 0.00028 -0.00802 0.02934 0.02295 2.99857 A24 2.47402 0.00023 -0.01027 0.04001 0.03039 2.50441 A25 2.92941 0.00074 -0.00316 0.02662 0.02531 2.95472 A26 2.62643 -0.00049 0.04290 -0.02028 0.02029 2.64673 A27 2.64943 -0.00033 0.04056 -0.01834 0.01977 2.66920 D1 -0.00662 0.00042 0.00039 -0.00092 -0.00067 -0.00729 D2 3.13211 0.00012 0.00161 0.00437 0.00691 3.13902 D3 -3.13026 0.00048 -0.00190 -0.01303 -0.01713 3.13579 D4 0.00847 0.00017 -0.00069 -0.00774 -0.00954 -0.00108 D5 -2.39805 0.00076 -0.08319 0.09891 0.01291 -2.38514 D6 0.36433 0.00034 -0.04615 0.07463 0.02652 0.39085 D7 0.00677 -0.00026 -0.00064 0.00129 0.00075 0.00753 D8 2.31354 0.00143 0.05027 -0.00192 0.04187 2.35541 D9 3.13132 -0.00032 0.00154 0.01259 0.01636 -3.13550 D10 -0.84509 0.00138 0.05245 0.00938 0.05747 -0.78762 D11 0.57412 0.00010 -0.05663 0.06106 0.00467 0.57879 D12 0.00107 -0.00016 0.00010 0.00005 0.00023 0.00130 D13 -3.13829 -0.00016 -0.00003 -0.00015 -0.00008 -3.13836 D14 -3.13762 0.00016 -0.00113 -0.00530 -0.00747 3.13809 D15 0.00621 0.00015 -0.00126 -0.00550 -0.00778 -0.00157 D16 0.00326 -0.00018 -0.00023 0.00044 0.00030 0.00356 D17 -3.13397 0.00016 -0.00167 -0.00418 -0.00682 -3.14079 D18 -3.14056 -0.00017 -0.00010 0.00064 0.00060 -3.13996 D19 0.00539 0.00017 -0.00154 -0.00398 -0.00651 -0.00113 D20 -0.00286 0.00033 -0.00007 -0.00003 -0.00027 -0.00314 D21 -3.13138 0.00050 -0.00184 -0.01348 -0.01754 3.13427 D22 3.13442 0.00001 0.00135 0.00455 0.00675 3.14117 D23 0.00591 0.00018 -0.00041 -0.00890 -0.01052 -0.00461 D24 -2.41221 0.00075 -0.08188 0.09837 0.01375 -2.39846 D25 0.35151 0.00044 -0.04413 0.07293 0.02718 0.37869 D26 -0.00197 -0.00012 0.00047 -0.00081 -0.00028 -0.00225 D27 2.25275 0.00167 0.05473 0.00187 0.04996 2.30271 D28 3.12720 -0.00029 0.00215 0.01183 0.01618 -3.13981 D29 -0.90127 0.00150 0.05641 0.01451 0.06641 -0.83486 D30 0.55598 0.00006 -0.05460 0.06168 0.00771 0.56369 D31 -2.42695 -0.00119 -0.04306 0.01602 -0.01706 -2.44401 D32 2.07667 0.00089 0.09515 -0.08614 0.00007 2.07674 D33 -2.50132 -0.00100 -0.03352 0.00903 -0.01315 -2.51447 D34 2.09326 0.00064 0.09327 -0.09167 -0.00865 2.08461 Item Value Threshold Converged? Maximum Force 0.005348 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.175505 0.001800 NO RMS Displacement 0.037667 0.001200 NO Predicted change in Energy=-4.534574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:09:30 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 0.609239 -0.400132 -0.544557 2 6 0 0.265713 -0.418927 0.802803 3 6 0 1.213276 -0.003143 1.808151 4 6 0 2.500028 0.419752 1.311269 5 6 0 2.768122 0.416431 -0.053247 6 7 0 1.858051 0.015348 -1.055096 7 1 0 0.974312 -0.009832 2.869288 8 1 0 -0.118343 -0.723479 -1.293499 9 1 0 -0.732804 -0.758231 1.088137 10 1 0 3.279557 0.750583 2.001500 11 1 0 3.745954 0.746464 -0.413436 12 1 0 1.287474 1.115102 -3.051715 13 1 0 1.002253 1.437920 -3.674242 14 1 0 3.097090 -1.121261 -2.713301 15 1 0 3.607031 -1.443211 -3.171066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390591 0.000000 3 C 2.461239 1.442732 0.000000 4 C 2.773334 2.440099 1.442727 0.000000 5 C 2.359860 2.773571 2.461379 1.390607 0.000000 6 N 1.411668 2.485141 2.935006 2.485027 1.411665 7 H 3.455424 2.222573 1.087732 2.222560 3.455526 8 H 1.093088 2.152843 3.451423 3.866220 3.342050 9 H 2.143596 1.092510 2.208122 3.447989 3.865109 10 H 3.864861 3.447881 2.207941 1.092490 2.143643 11 H 3.342284 3.866453 3.451350 2.152598 1.093076 12 H 3.006955 4.272535 4.987412 4.581422 3.416325 13 H 3.650729 4.902480 5.672550 5.304273 4.156121 14 H 3.378296 4.568694 5.024189 4.350674 3.090082 15 H 4.119869 5.291994 5.709331 4.978696 3.725968 6 7 8 9 10 6 N 0.000000 7 H 4.022738 0.000000 8 H 2.123402 4.362566 0.000000 9 H 3.450276 2.578147 2.459870 0.000000 10 H 3.450221 2.577875 4.957378 4.382897 0.000000 11 H 2.123779 4.362369 4.227060 4.957631 2.459565 12 H 2.349788 6.035050 2.906549 4.972854 5.443919 13 H 3.100972 6.701832 3.405190 5.523926 6.154071 14 H 2.361513 6.075094 3.537383 5.408402 5.076066 15 H 3.108642 6.743268 4.233401 6.119165 5.628091 11 12 13 14 15 11 H 0.000000 12 H 3.624988 0.000000 13 H 4.317275 0.757035 0.000000 14 H 3.032953 2.896645 3.444003 0.000000 15 H 3.523990 3.455366 3.916499 0.757126 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0648836 3.3266542 2.1842580 Leave Link 202 at Sun Jun 1 21:09:32 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.6406536831 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 21:09:33 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= 5983. 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 21:09:35 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:09:36 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. of initial guess= 0.7612 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= -250.806172777677 Leave Link 401 at Sun Jun 1 21:09:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.559699456538 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559699456538 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.69D-04 MaxDP=6.31D-03 OVMax= 8.15D-03 Cycle 2 Pass 0 IDiag 1: E= -250.559942718394 Delta-E= -0.000243261857 Rises=F Damp=T DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559942718394 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 7.73D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.998D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.988D+00 0.199D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=3.62D-03 DE=-2.43D-04 OVMax= 5.13D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560175678291 Delta-E= -0.000232959897 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560175678291 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.764D+00 0.142D+01 0.347D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.755D+00 0.140D+01 0.355D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.08D-03 DE=-2.33D-04 OVMax= 3.65D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560215851883 Delta-E= -0.000040173591 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560215851883 IErMin= 4 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.133D+00 0.238D+00 0.150D+00 0.745D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D+00 0.238D+00 0.149D+00 0.746D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=3.61D-04 DE=-4.02D-05 OVMax= 8.07D-04 Cycle 5 Pass 0 IDiag 1: E= -250.560216770711 Delta-E= -0.000000918828 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560216770711 IErMin= 5 ErrMin= 5.34D-05 ErrMax= 5.34D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.234D-01 0.367D-01 0.313D+00 0.641D+00 Coeff: -0.142D-01 0.234D-01 0.367D-01 0.313D+00 0.641D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.07D-04 DE=-9.19D-07 OVMax= 2.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.560292732131 Delta-E= -0.000075961420 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560292732131 IErMin= 1 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.07D-04 DE=-7.60D-05 OVMax= 2.01D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560292794952 Delta-E= -0.000000062821 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560292794952 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D+00 0.523D+00 Coeff: 0.477D+00 0.523D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.18D-05 DE=-6.28D-08 OVMax= 8.69D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560292819453 Delta-E= -0.000000024501 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560292819453 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.313D+00 0.708D+00 Coeff: -0.205D-01 0.313D+00 0.708D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.04D-05 DE=-2.45D-08 OVMax= 5.33D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560292826107 Delta-E= -0.000000006654 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560292826107 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.170D+00 0.448D+00 0.425D+00 Coeff: -0.421D-01 0.170D+00 0.448D+00 0.425D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.10D-05 DE=-6.65D-09 OVMax= 3.57D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560292827981 Delta-E= -0.000000001874 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560292827981 IErMin= 5 ErrMin= 4.95D-06 ErrMax= 4.95D-06 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 5.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-02-0.492D-01-0.132D+00 0.216D+00 0.971D+00 Coeff: -0.503D-02-0.492D-01-0.132D+00 0.216D+00 0.971D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=1.70D-05 DE=-1.87D-09 OVMax= 3.38D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560292828795 Delta-E= -0.000000000814 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560292828795 IErMin= 6 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 8.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.775D-01-0.223D+00-0.449D-01 0.454D+00 0.880D+00 Coeff: 0.115D-01-0.775D-01-0.223D+00-0.449D-01 0.454D+00 0.880D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.30D-05 DE=-8.14D-10 OVMax= 2.50D-05 Cycle 12 Pass 1 IDiag 1: E= -250.560292829048 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560292829048 IErMin= 7 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-02-0.156D-01-0.574D-01-0.726D-01-0.383D-01 0.335D+00 Coeff-Com: 0.844D+00 Coeff: 0.495D-02-0.156D-01-0.574D-01-0.726D-01-0.383D-01 0.335D+00 Coeff: 0.844D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.55D-06 DE=-2.53D-10 OVMax= 1.24D-05 Cycle 13 Pass 1 IDiag 1: E= -250.560292829088 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560292829088 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04 0.539D-02 0.594D-02-0.132D-01-0.475D-01-0.328D-02 Coeff-Com: 0.182D+00 0.871D+00 Coeff: 0.660D-04 0.539D-02 0.594D-02-0.132D-01-0.475D-01-0.328D-02 Coeff: 0.182D+00 0.871D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.57D-06 DE=-3.97D-11 OVMax= 5.95D-06 Cycle 14 Pass 1 IDiag 1: E= -250.560292829098 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560292829098 IErMin= 9 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 4.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.925D-02 0.226D-01 0.154D-01-0.112D-01-0.125D+00 Coeff-Com: -0.207D+00 0.594D+00 0.704D+00 Coeff: -0.173D-02 0.925D-02 0.226D-01 0.154D-01-0.112D-01-0.125D+00 Coeff: -0.207D+00 0.594D+00 0.704D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=1.25D-06 DE=-1.02D-11 OVMax= 4.69D-06 Cycle 15 Pass 1 IDiag 1: E= -250.560292829101 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560292829101 IErMin=10 ErrMin= 9.74D-08 ErrMax= 9.74D-08 EMaxC= 1.00D-01 BMatC= 6.19D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03-0.104D-02-0.111D-02 0.285D-02 0.293D-01-0.148D-01 Coeff-Com: -0.103D+00-0.193D+00-0.152D+00 0.143D+01 Coeff: -0.132D-03-0.104D-02-0.111D-02 0.285D-02 0.293D-01-0.148D-01 Coeff: -0.103D+00-0.193D+00-0.152D+00 0.143D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=1.35D-06 DE=-3.24D-12 OVMax= 5.14D-06 Cycle 16 Pass 1 IDiag 1: E= -250.560292829106 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560292829106 IErMin=11 ErrMin= 5.08D-08 ErrMax= 5.08D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 6.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.231D-02-0.531D-02-0.218D-02 0.157D-01 0.196D-01 Coeff-Com: -0.320D-02-0.195D+00-0.281D+00 0.690D+00 0.763D+00 Coeff: 0.310D-03-0.231D-02-0.531D-02-0.218D-02 0.157D-01 0.196D-01 Coeff: -0.320D-02-0.195D+00-0.281D+00 0.690D+00 0.763D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=5.12D-07 DE=-4.26D-12 OVMax= 1.89D-06 Cycle 17 Pass 1 IDiag 1: E= -250.560292829103 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.560292829106 IErMin=12 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 4.53D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.806D-03-0.258D-02-0.208D-02-0.386D-02 0.166D-01 Coeff-Com: 0.385D-01-0.576D-02-0.100D+00-0.204D+00 0.301D+00 0.963D+00 Coeff: 0.216D-03-0.806D-03-0.258D-02-0.208D-02-0.386D-02 0.166D-01 Coeff: 0.385D-01-0.576D-02-0.100D+00-0.204D+00 0.301D+00 0.963D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=3.15D-07 DE= 2.39D-12 OVMax= 1.21D-06 Cycle 18 Pass 1 IDiag 1: E= -250.560292829106 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.37D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.560292829106 IErMin=13 ErrMin= 6.37D-09 ErrMax= 6.37D-09 EMaxC= 1.00D-01 BMatC= 6.67D-15 BMatP= 4.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-04 0.421D-03 0.951D-03 0.340D-03-0.305D-02-0.326D-02 Coeff-Com: 0.130D-03 0.394D-01 0.460D-01-0.121D+00-0.204D+00 0.956D-01 Coeff-Com: 0.115D+01 Coeff: -0.488D-04 0.421D-03 0.951D-03 0.340D-03-0.305D-02-0.326D-02 Coeff: 0.130D-03 0.394D-01 0.460D-01-0.121D+00-0.204D+00 0.956D-01 Coeff: 0.115D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.09D-09 MaxDP=1.15D-07 DE=-3.07D-12 OVMax= 4.18D-07 SCF Done: E(UB+HF-LYP) = -250.560292829 A.U. after 18 cycles Convg = 0.8086D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489585948626D+02 PE=-1.041434069169D+03 EE= 3.162745277945D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:10:10 2008, MaxMem= 62914560 cpu: 59.7 (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= 1171 LenP2D= 5983. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:10:11 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 21:10:12 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 21:10:19 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.21742413D+00-1.42765436D-02 7.55264126D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001378229 0.000395462 0.000784406 2 6 -0.000307075 -0.000607984 -0.001114208 3 6 -0.000464023 -0.000000129 0.002143373 4 6 0.000707010 0.000379528 -0.000807478 5 6 -0.001666969 0.000025386 -0.000153909 6 7 -0.000315507 -0.000335115 0.000599852 7 1 -0.000063575 -0.000001702 0.000296936 8 1 0.001083429 0.000564067 -0.000717013 9 1 -0.000348590 -0.000085888 0.000232721 10 1 0.000231784 0.000090740 0.000350386 11 1 -0.000684195 -0.000594688 -0.001230350 12 1 -0.000266798 0.000035705 -0.000359836 13 1 0.000464552 0.000071220 0.000104814 14 1 0.001201588 0.000403631 0.000226533 15 1 -0.000949861 -0.000340233 -0.000356227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143373 RMS 0.000697536 Leave Link 716 at Sun Jun 1 21:10:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001848567 RMS 0.000563112 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 31 32 Trust test= 1.04D+00 RLast= 1.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00230 0.00231 0.00296 0.00573 Eigenvalues --- 0.00903 0.01304 0.01588 0.01705 0.01733 Eigenvalues --- 0.01818 0.01983 0.02075 0.02449 0.02981 Eigenvalues --- 0.05106 0.07534 0.13449 0.13592 0.14345 Eigenvalues --- 0.15150 0.15511 0.16000 0.17337 0.21340 Eigenvalues --- 0.22492 0.33641 0.35146 0.35251 0.35277 Eigenvalues --- 0.35683 0.36659 0.38415 0.38958 0.39929 Eigenvalues --- 0.44261 0.46215 0.46737 0.795811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.92041215D-04. Quartic linear search produced a step of -0.00473. Iteration 1 RMS(Cart)= 0.02135288 RMS(Int)= 0.00081274 Iteration 2 RMS(Cart)= 0.00038649 RMS(Int)= 0.00027471 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00027470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62784 0.00052 -0.00001 0.00101 0.00089 2.62872 R2 2.66767 -0.00183 0.00003 -0.00397 -0.00381 2.66386 R3 2.06564 -0.00040 0.00000 -0.00056 -0.00056 2.06508 R4 5.68232 0.00025 -0.00023 0.04755 0.04716 5.72948 R5 2.72637 0.00125 -0.00003 0.00237 0.00237 2.72874 R6 2.06454 0.00040 0.00000 0.00057 0.00057 2.06511 R7 2.72636 0.00122 -0.00003 0.00231 0.00230 2.72865 R8 2.05552 0.00030 -0.00001 0.00083 0.00083 2.05634 R9 2.62787 0.00054 -0.00001 0.00107 0.00094 2.62881 R10 2.06451 0.00042 0.00000 0.00061 0.00061 2.06512 R11 2.66766 -0.00185 0.00003 -0.00411 -0.00399 2.66367 R12 2.06561 -0.00039 0.00000 -0.00056 -0.00056 2.06505 R13 5.83941 -0.00003 -0.00015 0.03547 0.03519 5.87460 R14 4.44046 -0.00009 -0.00006 0.02636 0.02649 4.46695 R15 4.46261 0.00010 -0.00003 0.02512 0.02525 4.48786 R16 1.43059 -0.00023 -0.00001 -0.00029 -0.00030 1.43029 R17 1.43076 -0.00028 -0.00001 -0.00049 -0.00050 1.43026 A1 2.18087 0.00092 0.00011 0.00077 0.00093 2.18180 A2 2.08913 0.00038 0.00001 0.00215 0.00217 2.09130 A3 2.01319 -0.00130 -0.00012 -0.00292 -0.00311 2.01008 A4 1.29524 -0.00097 -0.00016 0.00569 0.00527 1.30051 A5 2.10485 -0.00015 0.00000 -0.00054 -0.00070 2.10415 A6 2.07491 0.00028 0.00002 0.00026 0.00056 2.07547 A7 2.10341 -0.00012 -0.00002 0.00030 0.00015 2.10356 A8 2.01558 -0.00119 -0.00004 -0.00159 -0.00142 2.01416 A9 2.13381 0.00060 0.00002 0.00084 0.00076 2.13457 A10 2.13380 0.00059 0.00002 0.00075 0.00066 2.13446 A11 2.10504 -0.00013 0.00000 -0.00038 -0.00051 2.10452 A12 2.10315 -0.00013 -0.00002 0.00034 0.00021 2.10336 A13 2.07499 0.00026 0.00002 0.00006 0.00031 2.07530 A14 2.18068 0.00090 0.00011 0.00062 0.00077 2.18145 A15 2.08872 0.00043 0.00001 0.00229 0.00232 2.09104 A16 2.01378 -0.00133 -0.00012 -0.00291 -0.00309 2.01069 A17 1.34011 -0.00118 -0.00015 0.00124 0.00088 1.34099 A18 1.97933 -0.00034 -0.00017 0.00115 0.00095 1.98028 A19 2.18516 -0.00008 0.00014 -0.00923 -0.00879 2.17637 A20 2.24797 -0.00038 0.00015 -0.01565 -0.01512 2.23285 A21 1.32433 -0.00069 0.00023 -0.00292 -0.00279 1.32154 A22 2.52446 0.00034 -0.00015 0.05730 0.05659 2.58105 A23 2.99857 -0.00012 -0.00011 0.05084 0.05022 3.04880 A24 2.50441 0.00069 -0.00014 0.05576 0.05516 2.55956 A25 2.95472 0.00027 -0.00012 0.05134 0.05078 3.00550 A26 2.64673 -0.00001 -0.00010 -0.00006 -0.00001 2.64671 A27 2.66920 -0.00002 -0.00009 -0.00001 -0.00005 2.66915 D1 -0.00729 0.00016 0.00000 0.00382 0.00368 -0.00361 D2 3.13902 -0.00004 -0.00003 0.00065 0.00036 3.13939 D3 3.13579 0.00026 0.00008 0.00278 0.00272 3.13851 D4 -0.00108 0.00006 0.00005 -0.00039 -0.00060 -0.00167 D5 -2.38514 0.00032 -0.00006 0.04285 0.04371 -2.34143 D6 0.39085 0.00025 -0.00013 0.03785 0.03860 0.42945 D7 0.00753 -0.00015 0.00000 -0.00230 -0.00223 0.00529 D8 2.35541 0.00032 -0.00020 0.00170 0.00161 2.35703 D9 -3.13550 -0.00024 -0.00008 -0.00130 -0.00131 -3.13681 D10 -0.78762 0.00022 -0.00027 0.00271 0.00254 -0.78508 D11 0.57879 0.00047 -0.00002 0.01403 0.01340 0.59219 D12 0.00130 -0.00005 0.00000 -0.00168 -0.00160 -0.00030 D13 -3.13836 -0.00006 0.00000 -0.00172 -0.00166 -3.14002 D14 3.13809 0.00015 0.00004 0.00155 0.00177 3.13986 D15 -0.00157 0.00015 0.00004 0.00151 0.00171 0.00014 D16 0.00356 -0.00006 0.00000 -0.00160 -0.00155 0.00201 D17 -3.14079 0.00015 0.00003 0.00146 0.00163 -3.13916 D18 -3.13996 -0.00006 0.00000 -0.00156 -0.00149 -3.14145 D19 -0.00113 0.00015 0.00003 0.00150 0.00169 0.00056 D20 -0.00314 0.00007 0.00000 0.00320 0.00307 -0.00007 D21 3.13427 0.00027 0.00008 0.00285 0.00281 3.13708 D22 3.14117 -0.00013 -0.00003 0.00018 -0.00006 3.14111 D23 -0.00461 0.00006 0.00005 -0.00017 -0.00032 -0.00493 D24 -2.39846 0.00039 -0.00006 0.04198 0.04271 -2.35576 D25 0.37869 0.00035 -0.00013 0.03831 0.03888 0.41757 D26 -0.00225 0.00003 0.00000 -0.00125 -0.00118 -0.00343 D27 2.30271 0.00040 -0.00024 0.00408 0.00398 2.30669 D28 -3.13981 -0.00016 -0.00008 -0.00092 -0.00094 -3.14075 D29 -0.83486 0.00021 -0.00031 0.00440 0.00422 -0.83063 D30 0.56369 0.00042 -0.00004 0.01580 0.01521 0.57890 D31 -2.44401 0.00002 0.00008 0.00933 0.00914 -2.43487 D32 2.07674 -0.00025 0.00000 -0.00035 -0.00026 2.07647 D33 -2.51447 0.00008 0.00006 0.01296 0.01272 -2.50174 D34 2.08461 -0.00038 0.00004 -0.00290 -0.00276 2.08186 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.095497 0.001800 NO RMS Displacement 0.021385 0.001200 NO Predicted change in Energy=-9.845849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:10:21 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 0.611568 -0.411462 -0.537558 2 6 0 0.268133 -0.432499 0.810277 3 6 0 1.212039 -0.003211 1.815188 4 6 0 2.494453 0.432428 1.314589 5 6 0 2.760631 0.425641 -0.050796 6 7 0 1.854562 0.013602 -1.048845 7 1 0 0.973957 -0.009290 2.876976 8 1 0 -0.111137 -0.741756 -1.287759 9 1 0 -0.727442 -0.780543 1.096512 10 1 0 3.272254 0.772648 2.002713 11 1 0 3.734046 0.762018 -0.416148 12 1 0 1.297660 1.130183 -3.056504 13 1 0 1.052788 1.468655 -3.687644 14 1 0 3.092529 -1.133250 -2.719832 15 1 0 3.570912 -1.469782 -3.200180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391061 0.000000 3 C 2.462245 1.443986 0.000000 4 C 2.772698 2.441092 1.443942 0.000000 5 C 2.357148 2.773156 2.462508 1.391104 0.000000 6 N 1.409654 2.484370 2.935269 2.484088 1.409553 7 H 3.457183 2.224532 1.088170 2.224427 3.457342 8 H 1.092794 2.154353 3.453190 3.865232 3.337655 9 H 2.144611 1.092810 2.209599 3.449560 3.864951 10 H 3.864498 3.449497 2.209437 1.092813 2.144544 11 H 3.337912 3.865688 3.453253 2.154221 1.092780 12 H 3.031909 4.295799 5.002529 4.585370 3.416276 13 H 3.694937 4.945843 5.698501 5.307965 4.151057 14 H 3.382080 4.574925 5.037821 4.368706 3.108706 15 H 4.119140 5.297931 5.733152 5.016005 3.764014 6 7 8 9 10 6 N 0.000000 7 H 4.023439 0.000000 8 H 2.119343 4.365656 0.000000 9 H 3.449633 2.580629 2.462942 0.000000 10 H 3.449349 2.580296 4.956607 4.385336 0.000000 11 H 2.119644 4.365509 4.219771 4.957066 2.462570 12 H 2.363808 6.050567 2.935527 4.999945 5.442658 13 H 3.118218 6.729397 3.464114 5.578195 6.147408 14 H 2.374875 6.088998 3.530946 5.411198 5.095801 15 H 3.126424 6.768237 4.212465 6.116573 5.673428 11 12 13 14 15 11 H 0.000000 12 H 3.611509 0.000000 13 H 4.288493 0.756878 0.000000 14 H 3.051319 2.908269 3.444868 0.000000 15 H 3.571887 3.456608 3.900383 0.756861 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0698371 3.3079051 2.1817330 Leave Link 202 at Sun Jun 1 21:10:23 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5566518218 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 21:10:24 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= 1171 LenP2D= 5981. 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 21:10:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:10:27 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. of initial guess= 0.7611 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= -250.806405977736 Leave Link 401 at Sun Jun 1 21:10:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560190770034 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560190770034 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.05D-04 MaxDP=2.78D-03 OVMax= 5.34D-03 Cycle 2 Pass 0 IDiag 1: E= -250.560273722221 Delta-E= -0.000082952187 Rises=F Damp=T DIIS: error= 8.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560273722221 IErMin= 2 ErrMin= 8.00D-04 ErrMax= 8.00D-04 EMaxC= 1.00D-01 BMatC= 7.31D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.00D-03 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=2.52D-03 DE=-8.30D-05 OVMax= 2.87D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560358981587 Delta-E= -0.000085259365 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560358981587 IErMin= 3 ErrMin= 5.80D-04 ErrMax= 5.80D-04 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 7.31D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: -0.820D+00 0.150D+01 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.815D+00 0.149D+01 0.325D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=8.11D-04 DE=-8.53D-05 OVMax= 1.68D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560368395187 Delta-E= -0.000009413600 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560368395187 IErMin= 4 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.106D+00 0.814D-01 0.873D+00 Coeff: -0.600D-01 0.106D+00 0.814D-01 0.873D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.88D-06 MaxDP=1.87D-04 DE=-9.41D-06 OVMax= 2.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.560439686308 Delta-E= -0.000071291121 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560439686308 IErMin= 1 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.88D-06 MaxDP=1.87D-04 DE=-7.13D-05 OVMax= 2.29D-04 Cycle 6 Pass 1 IDiag 1: E= -250.560439719987 Delta-E= -0.000000033679 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560439719987 IErMin= 1 ErrMin= 2.12D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D+00 0.437D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=9.14D-05 DE=-3.37D-08 OVMax= 8.86D-05 Cycle 7 Pass 1 IDiag 1: E= -250.560439783587 Delta-E= -0.000000063601 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560439783587 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.161D+00 0.839D+00 Coeff: -0.666D-03 0.161D+00 0.839D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.63D-05 DE=-6.36D-08 OVMax= 6.20D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560439785319 Delta-E= -0.000000001732 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560439785319 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.772D-01 0.580D+00 0.380D+00 Coeff: -0.376D-01 0.772D-01 0.580D+00 0.380D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.87D-05 DE=-1.73D-09 OVMax= 3.96D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560439787857 Delta-E= -0.000000002538 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560439787857 IErMin= 5 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 8.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01-0.379D-02 0.494D-01 0.168D+00 0.796D+00 Coeff: -0.102D-01-0.379D-02 0.494D-01 0.168D+00 0.796D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=4.72D-06 DE=-2.54D-09 OVMax= 1.36D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560439788076 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 6.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560439788076 IErMin= 6 ErrMin= 6.98D-07 ErrMax= 6.98D-07 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 3.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-02-0.252D-01-0.144D+00-0.123D-01 0.347D+00 0.828D+00 Coeff: 0.552D-02-0.252D-01-0.144D+00-0.123D-01 0.347D+00 0.828D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.39D-06 DE=-2.19D-10 OVMax= 9.03D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560439788147 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560439788147 IErMin= 7 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-02-0.617D-02-0.521D-01-0.335D-01-0.751D-01 0.245D+00 Coeff-Com: 0.918D+00 Coeff: 0.340D-02-0.617D-02-0.521D-01-0.335D-01-0.751D-01 0.245D+00 Coeff: 0.918D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.99D-06 DE=-7.08D-11 OVMax= 4.26D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560439788158 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560439788158 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02 0.277D-03-0.896D-02-0.136D-01-0.839D-01 0.340D-01 Coeff-Com: 0.481D+00 0.590D+00 Coeff: 0.102D-02 0.277D-03-0.896D-02-0.136D-01-0.839D-01 0.340D-01 Coeff: 0.481D+00 0.590D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=7.31D-07 DE=-1.12D-11 OVMax= 8.56D-07 Cycle 13 Pass 1 IDiag 1: E= -250.560439788161 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560439788161 IErMin= 9 ErrMin= 8.03D-08 ErrMax= 8.03D-08 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-03 0.217D-02 0.125D-01 0.806D-02-0.133D-02-0.651D-01 Coeff-Com: -0.161D+00 0.175D+00 0.103D+01 Coeff: -0.755D-03 0.217D-02 0.125D-01 0.806D-02-0.133D-02-0.651D-01 Coeff: -0.161D+00 0.175D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=4.71D-07 DE=-2.56D-12 OVMax= 9.23D-07 Cycle 14 Pass 1 IDiag 1: E= -250.560439788163 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560439788163 IErMin=10 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 4.98D-14 BMatP= 4.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03 0.178D-03 0.199D-02 0.189D-02 0.125D-01-0.111D-01 Coeff-Com: -0.678D-01-0.781D-01 0.395D-01 0.110D+01 Coeff: -0.184D-03 0.178D-03 0.199D-02 0.189D-02 0.125D-01-0.111D-01 Coeff: -0.678D-01-0.781D-01 0.395D-01 0.110D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.30D-09 MaxDP=1.64D-07 DE=-2.56D-12 OVMax= 2.99D-07 SCF Done: E(UB+HF-LYP) = -250.560439788 A.U. after 14 cycles Convg = 0.8300D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489583429558D+02 PE=-1.041261407347D+03 EE= 3.161859727818D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:10:56 2008, MaxMem= 62914560 cpu: 45.1 (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= 1171 LenP2D= 5981. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:10:57 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 21:10:59 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 21:11:05 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.21310460D+00-1.26129780D-02 7.41638662D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396929 -0.000063686 0.001270660 2 6 -0.000086103 -0.000231492 -0.001010147 3 6 -0.000340841 -0.000007840 0.001556206 4 6 0.000545585 0.000063821 -0.000823984 5 6 -0.001003253 0.000423067 0.000813467 6 7 -0.000106804 -0.000318760 -0.000433597 7 1 0.000006789 -0.000003071 -0.000031680 8 1 0.000627661 0.000346678 -0.000532460 9 1 -0.000135220 -0.000055145 0.000150974 10 1 0.000055720 0.000061374 0.000194608 11 1 -0.000352220 -0.000385912 -0.000849160 12 1 0.000229052 0.000195906 -0.000467757 13 1 0.000124693 -0.000089812 0.000282224 14 1 0.000696204 0.000230706 -0.000045190 15 1 -0.000658191 -0.000165834 -0.000074165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556206 RMS 0.000512624 Leave Link 716 at Sun Jun 1 21:11:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000900847 RMS 0.000328403 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 31 32 33 Trust test= 1.49D+00 RLast= 1.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00206 0.00230 0.00271 0.00540 Eigenvalues --- 0.00963 0.01302 0.01576 0.01705 0.01716 Eigenvalues --- 0.01816 0.01983 0.02041 0.02461 0.02991 Eigenvalues --- 0.05068 0.06923 0.11850 0.13389 0.13765 Eigenvalues --- 0.15161 0.15474 0.16000 0.18133 0.21293 Eigenvalues --- 0.22291 0.30927 0.35146 0.35251 0.35273 Eigenvalues --- 0.35332 0.35938 0.38415 0.38810 0.39999 Eigenvalues --- 0.44254 0.46494 0.46824 0.796311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.37843638D-04. Quartic linear search produced a step of 1.27269. Iteration 1 RMS(Cart)= 0.07630878 RMS(Int)= 0.00913871 Iteration 2 RMS(Cart)= 0.00970911 RMS(Int)= 0.00176644 Iteration 3 RMS(Cart)= 0.00125997 RMS(Int)= 0.00164932 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00164931 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62872 -0.00001 0.00113 0.00175 0.00221 2.63094 R2 2.66386 -0.00083 -0.00484 -0.00562 -0.01010 2.65376 R3 2.06508 -0.00016 -0.00071 -0.00053 -0.00124 2.06384 R4 5.72948 0.00042 0.06002 0.09000 0.14935 5.87883 R5 2.72874 0.00074 0.00301 -0.00053 0.00272 2.73145 R6 2.06511 0.00018 0.00072 -0.00023 0.00050 2.06561 R7 2.72865 0.00072 0.00292 -0.00066 0.00250 2.73116 R8 2.05634 -0.00003 0.00105 0.00091 0.00196 2.05831 R9 2.62881 -0.00001 0.00120 0.00174 0.00231 2.63112 R10 2.06512 0.00018 0.00078 -0.00022 0.00056 2.06568 R11 2.66367 -0.00078 -0.00508 -0.00532 -0.01002 2.65365 R12 2.06505 -0.00015 -0.00071 -0.00054 -0.00125 2.06380 R13 5.87460 0.00019 0.04479 0.07368 0.11786 5.99246 R14 4.46695 -0.00029 0.03372 -0.00765 0.02697 4.49392 R15 4.48786 -0.00017 0.03214 -0.01739 0.01557 4.50343 R16 1.43029 -0.00032 -0.00038 0.00085 0.00047 1.43076 R17 1.43026 -0.00030 -0.00064 0.00111 0.00047 1.43073 A1 2.18180 0.00053 0.00119 -0.00168 0.00019 2.18199 A2 2.09130 0.00034 0.00277 0.00071 0.00414 2.09544 A3 2.01008 -0.00086 -0.00395 0.00097 -0.00433 2.00575 A4 1.30051 -0.00051 0.00670 0.04616 0.05147 1.35198 A5 2.10415 -0.00001 -0.00090 -0.00177 -0.00354 2.10061 A6 2.07547 0.00015 0.00071 -0.00011 0.00201 2.07748 A7 2.10356 -0.00014 0.00020 0.00187 0.00153 2.10510 A8 2.01416 -0.00072 -0.00181 0.00209 0.00118 2.01534 A9 2.13457 0.00036 0.00096 -0.00102 -0.00051 2.13406 A10 2.13446 0.00035 0.00084 -0.00107 -0.00068 2.13378 A11 2.10452 -0.00004 -0.00066 -0.00186 -0.00326 2.10126 A12 2.10336 -0.00014 0.00027 0.00190 0.00164 2.10500 A13 2.07530 0.00017 0.00039 -0.00004 0.00162 2.07692 A14 2.18145 0.00055 0.00098 -0.00161 -0.00011 2.18134 A15 2.09104 0.00036 0.00295 0.00073 0.00424 2.09528 A16 2.01069 -0.00090 -0.00393 0.00090 -0.00412 2.00657 A17 1.34099 -0.00071 0.00112 0.04569 0.04562 1.38661 A18 1.98028 -0.00031 0.00121 0.00482 0.00554 1.98583 A19 2.17637 -0.00003 -0.01119 -0.06630 -0.07653 2.09984 A20 2.23285 -0.00031 -0.01924 -0.06738 -0.08571 2.14714 A21 1.32154 -0.00049 -0.00355 0.01073 0.01200 1.33354 A22 2.58105 0.00005 0.07202 0.01763 0.08728 2.66833 A23 3.04880 -0.00022 0.06392 0.00257 0.06359 3.11238 A24 2.55956 0.00038 0.07020 0.01926 0.08738 2.64695 A25 3.00550 0.00016 0.06462 0.00551 0.06740 3.07290 A26 2.64671 0.00003 -0.00002 -0.00826 -0.00601 2.64070 A27 2.66915 0.00002 -0.00007 -0.00950 -0.00769 2.66145 D1 -0.00361 0.00007 0.00468 -0.00322 0.00078 -0.00284 D2 3.13939 -0.00001 0.00046 -0.00065 -0.00121 3.13818 D3 3.13851 0.00017 0.00346 0.00056 0.00301 3.14152 D4 -0.00167 0.00008 -0.00076 0.00313 0.00102 -0.00065 D5 -2.34143 0.00016 0.05563 0.06344 0.12248 -2.21895 D6 0.42945 0.00012 0.04913 0.04989 0.10272 0.53217 D7 0.00529 -0.00009 -0.00284 0.00088 -0.00160 0.00370 D8 2.35703 0.00024 0.00206 0.00698 0.01035 2.36737 D9 -3.13681 -0.00018 -0.00166 -0.00274 -0.00372 -3.14053 D10 -0.78508 0.00014 0.00323 0.00336 0.00822 -0.77686 D11 0.59219 0.00030 0.01705 0.03471 0.04566 0.63785 D12 -0.00030 -0.00001 -0.00204 0.00195 0.00022 -0.00008 D13 -3.14002 -0.00001 -0.00211 0.00148 -0.00032 -3.14034 D14 3.13986 0.00008 0.00225 -0.00066 0.00224 -3.14108 D15 0.00014 0.00007 0.00218 -0.00112 0.00170 0.00184 D16 0.00201 -0.00002 -0.00197 0.00140 -0.00026 0.00176 D17 -3.13916 0.00007 0.00208 -0.00133 0.00135 -3.13780 D18 -3.14145 -0.00002 -0.00190 0.00186 0.00029 -3.14116 D19 0.00056 0.00007 0.00215 -0.00087 0.00190 0.00246 D20 -0.00007 -0.00001 0.00391 -0.00396 -0.00071 -0.00078 D21 3.13708 0.00017 0.00357 0.00028 0.00292 3.14000 D22 3.14111 -0.00010 -0.00007 -0.00128 -0.00230 3.13881 D23 -0.00493 0.00008 -0.00041 0.00297 0.00133 -0.00360 D24 -2.35576 0.00022 0.05435 0.06908 0.12671 -2.22904 D25 0.41757 0.00021 0.04948 0.05468 0.10754 0.52511 D26 -0.00343 0.00006 -0.00151 0.00275 0.00157 -0.00186 D27 2.30669 0.00031 0.00507 0.01281 0.01895 2.32564 D28 -3.14075 -0.00011 -0.00120 -0.00132 -0.00192 3.14051 D29 -0.83063 0.00013 0.00537 0.00873 0.01546 -0.81517 D30 0.57890 0.00026 0.01935 0.04024 0.05420 0.63309 D31 -2.43487 0.00008 0.01164 0.04836 0.05938 -2.37548 D32 2.07647 -0.00017 -0.00034 -0.02745 -0.02719 2.04928 D33 -2.50174 0.00015 0.01619 0.04988 0.06528 -2.43647 D34 2.08186 -0.00028 -0.00351 -0.02958 -0.03239 2.04947 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.301107 0.001800 NO RMS Displacement 0.086992 0.001200 NO Predicted change in Energy=-1.182121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:11:08 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 0.631866 -0.463661 -0.531148 2 6 0 0.287262 -0.488701 0.817529 3 6 0 1.212704 -0.005182 1.817035 4 6 0 2.474228 0.485464 1.310461 5 6 0 2.735907 0.475754 -0.057020 6 7 0 1.850111 0.011783 -1.042927 7 1 0 0.976013 -0.011310 2.880198 8 1 0 -0.071080 -0.830281 -1.282294 9 1 0 -0.691937 -0.878310 1.107673 10 1 0 3.237455 0.867596 1.993356 11 1 0 3.690495 0.849242 -0.433835 12 1 0 1.382483 1.219875 -3.037191 13 1 0 1.212127 1.599948 -3.669460 14 1 0 3.008499 -1.215194 -2.725748 15 1 0 3.420821 -1.593639 -3.235639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392231 0.000000 3 C 2.462020 1.445423 0.000000 4 C 2.772483 2.444341 1.445266 0.000000 5 C 2.352506 2.773242 2.462424 1.392328 0.000000 6 N 1.404309 2.480781 2.930180 2.480389 1.404249 7 H 3.458373 2.226406 1.089209 2.226097 3.458571 8 H 1.092137 2.157392 3.454668 3.864215 3.329594 9 H 2.147120 1.093073 2.212059 3.453346 3.865244 10 H 3.864513 3.453368 2.211888 1.093108 2.146889 11 H 3.329924 3.864971 3.454838 2.157362 1.092117 12 H 3.110944 4.356330 5.009302 4.542394 3.356619 13 H 3.800551 5.034968 5.716474 5.256861 4.078657 14 H 3.321063 4.526338 5.032484 4.412332 3.171075 15 H 4.045910 5.241015 5.738335 5.087802 3.854232 6 7 8 9 10 6 N 0.000000 7 H 4.019389 0.000000 8 H 2.111242 4.369606 0.000000 9 H 3.446643 2.583716 2.469760 0.000000 10 H 3.446179 2.583232 4.955711 4.390073 0.000000 11 H 2.111716 4.369414 4.205963 4.956449 2.469178 12 H 2.378078 6.057766 3.065233 5.087779 5.373214 13 H 3.134960 6.749069 3.640219 5.708610 6.058529 14 H 2.383112 6.083336 3.422795 5.338711 5.163369 15 H 3.138868 6.773796 4.073283 6.024187 5.782187 11 12 13 14 15 11 H 0.000000 12 H 3.498821 0.000000 13 H 4.144290 0.757127 0.000000 14 H 3.159094 2.944568 3.470241 0.000000 15 H 3.726995 3.479951 3.907113 0.757112 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0667773 3.2843752 2.1919050 Leave Link 202 at Sun Jun 1 21:11:10 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5908054691 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 21:11:11 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= 1173 LenP2D= 5984. 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 21:11:12 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:11:14 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. of initial guess= 0.7611 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= -250.807923795412 Leave Link 401 at Sun Jun 1 21:11:15 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.556944489199 DIIS: error= 6.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.556944489199 IErMin= 1 ErrMin= 6.40D-03 ErrMax= 6.40D-03 EMaxC= 1.00D-01 BMatC= 4.87D-03 BMatP= 4.87D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.231 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.28D-03 MaxDP=1.15D-02 OVMax= 2.48D-02 Cycle 2 Pass 0 IDiag 1: E= -250.558620884755 Delta-E= -0.001676395556 Rises=F Damp=T DIIS: error= 3.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.558620884755 IErMin= 2 ErrMin= 3.71D-03 ErrMax= 3.71D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 4.87D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=8.39D-04 MaxDP=8.69D-03 DE=-1.68D-03 OVMax= 6.43D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560484414526 Delta-E= -0.001863529771 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560484414526 IErMin= 3 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.803D+00 0.146D+01 0.340D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.793D+00 0.144D+01 0.348D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.08D-03 DE=-1.86D-03 OVMax= 3.97D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560528770249 Delta-E= -0.000044355723 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560528770249 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 1.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.508D-01-0.965D-01 0.127D+00 0.918D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.507D-01-0.963D-01 0.127D+00 0.919D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=5.50D-04 DE=-4.44D-05 OVMax= 1.07D-03 Cycle 5 Pass 0 IDiag 1: E= -250.560530332289 Delta-E= -0.000001562039 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560530332289 IErMin= 5 ErrMin= 3.64D-05 ErrMax= 3.64D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 4.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01-0.724D-01 0.128D-01 0.255D+00 0.765D+00 Coeff: 0.390D-01-0.724D-01 0.128D-01 0.255D+00 0.765D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=9.44D-05 DE=-1.56D-06 OVMax= 1.94D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.560582127372 Delta-E= -0.000051795083 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560582127372 IErMin= 1 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=9.44D-05 DE=-5.18D-05 OVMax= 2.50D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560582182729 Delta-E= -0.000000055358 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560582182729 IErMin= 1 ErrMin= 2.25D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D+00 0.486D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=8.70D-05 DE=-5.54D-08 OVMax= 1.21D-04 Cycle 8 Pass 1 IDiag 1: E= -250.560582230066 Delta-E= -0.000000047337 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560582230066 IErMin= 3 ErrMin= 8.58D-06 ErrMax= 8.58D-06 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.203D+00 0.841D+00 Coeff: -0.449D-01 0.203D+00 0.841D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.46D-05 DE=-4.73D-08 OVMax= 3.97D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560582235039 Delta-E= -0.000000004972 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560582235039 IErMin= 4 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.763D-01 0.351D+00 0.601D+00 Coeff: -0.284D-01 0.763D-01 0.351D+00 0.601D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.07D-05 DE=-4.97D-09 OVMax= 2.20D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560582235403 Delta-E= -0.000000000365 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560582235403 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02-0.123D-01-0.511D-01 0.322D+00 0.743D+00 Coeff: -0.189D-02-0.123D-01-0.511D-01 0.322D+00 0.743D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.55D-06 DE=-3.65D-10 OVMax= 2.16D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560582235593 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560582235593 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-02-0.363D-01-0.173D+00 0.420D-01 0.595D+00 0.564D+00 Coeff: 0.846D-02-0.363D-01-0.173D+00 0.420D-01 0.595D+00 0.564D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=6.99D-06 DE=-1.89D-10 OVMax= 1.90D-05 Cycle 12 Pass 1 IDiag 1: E= -250.560582235715 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560582235715 IErMin= 7 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.638D-02-0.530D-01-0.807D-01-0.163D-01 0.214D+00 Coeff-Com: 0.939D+00 Coeff: 0.337D-02-0.638D-02-0.530D-01-0.807D-01-0.163D-01 0.214D+00 Coeff: 0.939D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=4.46D-06 DE=-1.22D-10 OVMax= 1.54D-05 Cycle 13 Pass 1 IDiag 1: E= -250.560582235760 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560582235760 IErMin= 8 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 9.98D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03 0.794D-02 0.153D-01-0.494D-01-0.148D+00-0.353D-01 Coeff-Com: 0.501D+00 0.708D+00 Coeff: -0.312D-03 0.794D-02 0.153D-01-0.494D-01-0.148D+00-0.353D-01 Coeff: 0.501D+00 0.708D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.60D-06 DE=-4.52D-11 OVMax= 8.50D-06 Cycle 14 Pass 1 IDiag 1: E= -250.560582235776 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560582235776 IErMin= 9 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 9.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.729D-02 0.291D-01 0.270D-01-0.279D-01-0.148D+00 Coeff-Com: -0.375D+00 0.306D+00 0.118D+01 Coeff: -0.185D-02 0.729D-02 0.291D-01 0.270D-01-0.279D-01-0.148D+00 Coeff: -0.375D+00 0.306D+00 0.118D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.57D-06 DE=-1.59D-11 OVMax= 1.05D-05 Cycle 15 Pass 1 IDiag 1: E= -250.560582235786 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560582235786 IErMin=10 ErrMin= 7.50D-08 ErrMax= 7.50D-08 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.170D-02-0.667D-02 0.131D-01 0.519D-01-0.210D-03 Coeff-Com: -0.114D+00-0.136D+00-0.158D+00 0.135D+01 Coeff: 0.196D-03-0.170D-02-0.667D-02 0.131D-01 0.519D-01-0.210D-03 Coeff: -0.114D+00-0.136D+00-0.158D+00 0.135D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.86D-08 MaxDP=1.24D-06 DE=-9.44D-12 OVMax= 5.21D-06 Cycle 16 Pass 1 IDiag 1: E= -250.560582235787 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560582235787 IErMin=11 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 8.75D-14 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-03-0.122D-02-0.543D-02 0.154D-04 0.200D-01 0.116D-01 Coeff-Com: 0.116D-01-0.651D-01-0.194D+00 0.381D+00 0.841D+00 Coeff: 0.277D-03-0.122D-02-0.543D-02 0.154D-04 0.200D-01 0.116D-01 Coeff: 0.116D-01-0.651D-01-0.194D+00 0.381D+00 0.841D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=3.03D-07 DE=-1.36D-12 OVMax= 1.18D-06 Cycle 17 Pass 1 IDiag 1: E= -250.560582235789 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560582235789 IErMin=12 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 8.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-04-0.171D-03-0.120D-02-0.351D-02-0.218D-02 0.582D-02 Coeff-Com: 0.369D-01 0.563D-02-0.642D-01-0.173D+00 0.407D+00 0.789D+00 Coeff: 0.956D-04-0.171D-03-0.120D-02-0.351D-02-0.218D-02 0.582D-02 Coeff: 0.369D-01 0.563D-02-0.642D-01-0.173D+00 0.407D+00 0.789D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.54D-07 DE=-1.88D-12 OVMax= 5.39D-07 Cycle 18 Pass 1 IDiag 1: E= -250.560582235788 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.26D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.560582235789 IErMin=13 ErrMin= 6.26D-09 ErrMax= 6.26D-09 EMaxC= 1.00D-01 BMatC= 4.89D-15 BMatP= 2.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-04 0.361D-03 0.147D-02-0.874D-04-0.528D-02-0.373D-02 Coeff-Com: -0.546D-02 0.204D-01 0.498D-01-0.992D-01-0.263D+00 0.103D+00 Coeff-Com: 0.120D+01 Coeff: -0.732D-04 0.361D-03 0.147D-02-0.874D-04-0.528D-02-0.373D-02 Coeff: -0.546D-02 0.204D-01 0.498D-01-0.992D-01-0.263D+00 0.103D+00 Coeff: 0.120D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=9.63D-08 DE= 7.96D-13 OVMax= 3.05D-07 SCF Done: E(UB+HF-LYP) = -250.560582236 A.U. after 18 cycles Convg = 0.6017D-08 -V/T = 2.0064 S**2 = 0.7609 KE= 2.489669874523D+02 PE=-1.041328139653D+03 EE= 3.162097644953D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7500 Leave Link 502 at Sun Jun 1 21:11:45 2008, MaxMem= 62914560 cpu: 57.8 (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= 1173 LenP2D= 5984. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:11:47 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 21:11:48 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 21:11:54 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.20895599D+00-9.76441744D-03 7.32679409D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346232 -0.000762269 0.002979036 2 6 0.000605412 0.000111540 -0.001731503 3 6 -0.000464373 -0.000017190 0.002141568 4 6 0.000303915 -0.000179795 -0.001814256 5 6 0.000732620 0.000961420 0.003663277 6 7 0.000629997 -0.000200836 -0.003800719 7 1 0.000145770 -0.000008813 -0.000682438 8 1 -0.000193215 -0.000097959 -0.000287327 9 1 0.000149617 0.000001604 0.000081476 10 1 -0.000195581 0.000013870 0.000023132 11 1 0.000282988 0.000040172 -0.000276039 12 1 0.000555877 0.000250424 -0.000662069 13 1 -0.000172759 -0.000214681 0.000509617 14 1 0.000421472 0.000081871 -0.000438056 15 1 -0.000455509 0.000020642 0.000294302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800719 RMS 0.001144827 Leave Link 716 at Sun Jun 1 21:11:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001933398 RMS 0.000454723 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 32 33 34 Trust test= 1.21D+00 RLast= 3.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00189 0.00230 0.00261 0.00471 Eigenvalues --- 0.00952 0.01296 0.01549 0.01687 0.01713 Eigenvalues --- 0.01814 0.01983 0.02011 0.02467 0.03031 Eigenvalues --- 0.05105 0.06022 0.11414 0.13015 0.13856 Eigenvalues --- 0.15181 0.15485 0.16000 0.18402 0.21181 Eigenvalues --- 0.22114 0.32552 0.35146 0.35251 0.35279 Eigenvalues --- 0.35404 0.36383 0.38416 0.38795 0.40090 Eigenvalues --- 0.44229 0.45995 0.47368 0.880401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.48835414D-05. Quartic linear search produced a step of 0.12792. Iteration 1 RMS(Cart)= 0.00278722 RMS(Int)= 0.01330224 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.01330224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63094 -0.00102 0.00028 -0.00089 -0.00007 2.63087 R2 2.65376 0.00185 -0.00129 0.00400 0.00027 2.65403 R3 2.06384 0.00035 -0.00016 0.00038 0.00002 2.06386 R4 5.87883 0.00089 0.01910 0.03987 0.00589 5.88473 R5 2.73145 0.00045 0.00035 0.00043 0.00008 2.73153 R6 2.06561 -0.00011 0.00006 0.00011 0.00002 2.06563 R7 2.73116 0.00044 0.00032 0.00036 0.00007 2.73123 R8 2.05831 -0.00070 0.00025 -0.00062 -0.00004 2.05827 R9 2.63112 -0.00104 0.00030 -0.00091 -0.00007 2.63105 R10 2.06568 -0.00012 0.00007 0.00012 0.00002 2.06570 R11 2.65365 0.00193 -0.00128 0.00406 0.00028 2.65393 R12 2.06380 0.00036 -0.00016 0.00038 0.00002 2.06383 R13 5.99246 0.00073 0.01508 0.01947 0.00345 5.99591 R14 4.49392 -0.00070 0.00345 0.00555 0.00092 4.49483 R15 4.50343 -0.00063 0.00199 0.00003 0.00022 4.50364 R16 1.43076 -0.00049 0.00006 -0.00089 -0.00007 1.43070 R17 1.43073 -0.00046 0.00006 -0.00086 -0.00006 1.43067 A1 2.18199 -0.00008 0.00002 0.00111 0.00012 2.18211 A2 2.09544 0.00020 0.00053 -0.00008 0.00005 2.09550 A3 2.00575 -0.00012 -0.00055 -0.00104 -0.00018 2.00557 A4 1.35198 0.00019 0.00658 0.00227 0.00087 1.35285 A5 2.10061 0.00063 -0.00045 0.00236 0.00018 2.10079 A6 2.07748 -0.00022 0.00026 -0.00164 -0.00012 2.07735 A7 2.10510 -0.00041 0.00020 -0.00073 -0.00006 2.10504 A8 2.01534 -0.00043 0.00015 -0.00291 -0.00027 2.01508 A9 2.13406 0.00021 -0.00006 0.00143 0.00013 2.13419 A10 2.13378 0.00023 -0.00009 0.00148 0.00014 2.13392 A11 2.10126 0.00056 -0.00042 0.00221 0.00017 2.10143 A12 2.10500 -0.00041 0.00021 -0.00069 -0.00005 2.10495 A13 2.07692 -0.00015 0.00021 -0.00152 -0.00012 2.07680 A14 2.18134 -0.00001 -0.00001 0.00128 0.00013 2.18147 A15 2.09528 0.00020 0.00054 -0.00002 0.00006 2.09534 A16 2.00657 -0.00018 -0.00053 -0.00126 -0.00019 2.00638 A17 1.38661 -0.00002 0.00584 -0.00287 0.00028 1.38689 A18 1.98583 -0.00067 0.00071 -0.00406 -0.00034 1.98548 A19 2.09984 0.00063 -0.00979 0.00651 -0.00032 2.09952 A20 2.14714 0.00036 -0.01096 -0.00157 -0.00125 2.14590 A21 1.33354 -0.00006 0.00153 -0.03367 -0.00315 1.33039 A22 2.66833 -0.00027 0.01116 0.02758 0.00385 2.67218 A23 3.11238 -0.00003 0.00813 0.02252 0.00304 3.11542 A24 2.64695 0.00004 0.01118 0.02949 0.00405 2.65099 A25 3.07290 0.00032 0.00862 0.02722 0.00356 3.07645 A26 2.64070 0.00023 -0.00077 0.01396 0.00134 2.64205 A27 2.66145 0.00019 -0.00098 0.01184 0.00111 2.66256 D1 -0.00284 -0.00002 0.00010 0.00081 0.00008 -0.00275 D2 3.13818 0.00006 -0.00015 0.00110 0.00008 3.13826 D3 3.14152 -0.00005 0.00038 0.00240 0.00027 -3.14140 D4 -0.00065 0.00003 0.00013 0.00269 0.00027 -0.00038 D5 -2.21895 -0.00007 0.01567 0.00904 0.00252 -2.21643 D6 0.53217 -0.00008 0.01314 0.01810 0.00318 0.53534 D7 0.00370 -0.00003 -0.00020 -0.00126 -0.00014 0.00355 D8 2.36737 -0.00019 0.00132 0.01646 0.00179 2.36916 D9 -3.14053 0.00000 -0.00048 -0.00278 -0.00032 -3.14085 D10 -0.77686 -0.00016 0.00105 0.01494 0.00162 -0.77524 D11 0.63785 -0.00003 0.00584 -0.01213 -0.00071 0.63714 D12 -0.00008 0.00003 0.00003 0.00030 0.00004 -0.00004 D13 -3.14034 0.00003 -0.00004 -0.00025 -0.00003 -3.14037 D14 -3.14108 -0.00005 0.00029 0.00001 0.00004 -3.14105 D15 0.00184 -0.00006 0.00022 -0.00054 -0.00003 0.00181 D16 0.00176 0.00001 -0.00003 -0.00086 -0.00009 0.00167 D17 -3.13780 -0.00007 0.00017 -0.00161 -0.00014 -3.13794 D18 -3.14116 0.00002 0.00004 -0.00031 -0.00002 -3.14119 D19 0.00246 -0.00006 0.00024 -0.00107 -0.00008 0.00239 D20 -0.00078 -0.00007 -0.00009 0.00040 0.00002 -0.00076 D21 3.14000 -0.00005 0.00037 0.00217 0.00024 3.14024 D22 3.13881 0.00001 -0.00029 0.00114 0.00007 3.13889 D23 -0.00360 0.00003 0.00017 0.00291 0.00029 -0.00330 D24 -2.22904 -0.00002 0.01621 0.00977 0.00265 -2.22639 D25 0.52511 -0.00002 0.01376 0.01970 0.00340 0.52851 D26 -0.00186 0.00007 0.00020 0.00065 0.00009 -0.00177 D27 2.32564 -0.00014 0.00242 0.02178 0.00243 2.32808 D28 3.14051 0.00005 -0.00025 -0.00104 -0.00012 3.14039 D29 -0.81517 -0.00016 0.00198 0.02009 0.00222 -0.81295 D30 0.63309 -0.00007 0.00693 -0.00944 -0.00032 0.63277 D31 -2.37548 -0.00005 0.00760 -0.01211 -0.00045 -2.37593 D32 2.04928 0.00006 -0.00348 -0.00241 -0.00058 2.04870 D33 -2.43647 0.00004 0.00835 -0.00026 0.00085 -2.43562 D34 2.04947 -0.00001 -0.00414 -0.00055 -0.00042 2.04905 Item Value Threshold Converged? Maximum Force 0.001933 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.013883 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-7.423293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:11:57 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 0.631797 -0.464846 -0.529957 2 6 0 0.287508 -0.489866 0.818763 3 6 0 1.212559 -0.005266 1.818171 4 6 0 2.473494 0.486465 1.311076 5 6 0 2.735022 0.476643 -0.056397 6 7 0 1.849600 0.011534 -1.042316 7 1 0 0.976043 -0.011346 2.881353 8 1 0 -0.071030 -0.832078 -1.280934 9 1 0 -0.691301 -0.880347 1.109085 10 1 0 3.236482 0.869618 1.993682 11 1 0 3.689275 0.850763 -0.433467 12 1 0 1.386221 1.218863 -3.038614 13 1 0 1.219473 1.599105 -3.671701 14 1 0 3.006165 -1.213660 -2.727850 15 1 0 3.415646 -1.592199 -3.239905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392196 0.000000 3 C 2.462154 1.445466 0.000000 4 C 2.772408 2.444203 1.445304 0.000000 5 C 2.352492 2.773152 2.462547 1.392292 0.000000 6 N 1.404455 2.480957 2.930613 2.480577 1.404399 7 H 3.458497 2.226508 1.089189 2.226195 3.458687 8 H 1.092149 2.157403 3.454803 3.864152 3.329589 9 H 2.147019 1.093083 2.212070 3.453246 3.865160 10 H 3.864445 3.453271 2.211898 1.093119 2.146793 11 H 3.329911 3.864892 3.454965 2.157375 1.092129 12 H 3.114063 4.359619 5.011687 4.542947 3.356154 13 H 3.804709 5.039507 5.719505 5.257243 4.077650 14 H 3.321005 4.526968 5.034237 4.414418 3.172901 15 H 4.045313 5.241486 5.740738 5.091161 3.857211 6 7 8 9 10 6 N 0.000000 7 H 4.019802 0.000000 8 H 2.111264 4.369736 0.000000 9 H 3.446760 2.583821 2.469667 0.000000 10 H 3.446308 2.583340 4.955655 4.390032 0.000000 11 H 2.111731 4.369542 4.205953 4.956376 2.469095 12 H 2.378564 6.060335 3.069100 5.091776 5.373029 13 H 3.135459 6.752431 3.645794 5.714425 6.057808 14 H 2.383226 6.085237 3.421739 5.338953 5.165845 15 H 3.139085 6.776471 4.070904 6.023908 5.786456 11 12 13 14 15 11 H 0.000000 12 H 3.496618 0.000000 13 H 4.140784 0.757092 0.000000 14 H 3.161119 2.939041 3.463347 0.000000 15 H 3.730821 3.472917 3.897954 0.757078 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0696803 3.2826068 2.1910057 Leave Link 202 at Sun Jun 1 21:11:59 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5787963091 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 21:12:01 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= 1173 LenP2D= 5984. 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 21:12:03 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:12:04 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. of initial guess= 0.7609 Leave Link 401 at Sun Jun 1 21:12:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560588232682 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560588232682 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.22D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.16D-04 OVMax= 5.04D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560589800254 Delta-E= -0.000001567572 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560589800254 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.108D+01 Coeff: -0.812D-01 0.108D+01 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.02D-04 DE=-1.57D-06 OVMax= 1.19D-04 Cycle 3 Pass 1 IDiag 1: E= -250.560589801371 Delta-E= -0.000000001118 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560589801371 IErMin= 2 ErrMin= 2.08D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-01 0.718D+00 0.350D+00 Coeff: -0.677D-01 0.718D+00 0.350D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=6.07D-05 DE=-1.12D-09 OVMax= 8.35D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560589827732 Delta-E= -0.000000026360 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560589827732 IErMin= 4 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.176D+00 0.161D+00 0.681D+00 Coeff: -0.183D-01 0.176D+00 0.161D+00 0.681D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=1.38D-05 DE=-2.64D-08 OVMax= 2.79D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560589828272 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560589828272 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.442D-01 0.310D-01 0.491D+00 0.520D+00 Coeff: 0.291D-02-0.442D-01 0.310D-01 0.491D+00 0.520D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=5.88D-06 DE=-5.40D-10 OVMax= 8.86D-06 Cycle 6 Pass 1 IDiag 1: E= -250.560589828664 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560589828664 IErMin= 6 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.195D-01-0.804D-02 0.536D-01 0.719D-01 0.900D+00 Coeff: 0.167D-02-0.195D-01-0.804D-02 0.536D-01 0.719D-01 0.900D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=9.72D-07 DE=-3.93D-10 OVMax= 2.21D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560589828670 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560589828670 IErMin= 7 ErrMin= 9.01D-08 ErrMax= 9.01D-08 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.406D-02-0.554D-02-0.187D-01-0.157D-01 0.373D+00 Coeff-Com: 0.671D+00 Coeff: 0.407D-03-0.406D-02-0.554D-02-0.187D-01-0.157D-01 0.373D+00 Coeff: 0.671D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=4.93D-07 DE=-5.68D-12 OVMax= 5.86D-07 Cycle 8 Pass 1 IDiag 1: E= -250.560589828673 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560589828673 IErMin= 8 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.237D-02-0.408D-03-0.195D-01-0.230D-01-0.286D-01 Coeff-Com: 0.283D+00 0.786D+00 Coeff: -0.168D-03 0.237D-02-0.408D-03-0.195D-01-0.230D-01-0.286D-01 Coeff: 0.283D+00 0.786D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.65D-07 DE=-3.24D-12 OVMax= 5.40D-07 Cycle 9 Pass 1 IDiag 1: E= -250.560589828674 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560589828674 IErMin= 9 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 9.61D-14 BMatP= 4.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.150D-02 0.408D-03-0.614D-02-0.932D-02-0.536D-01 Coeff-Com: 0.350D-01 0.362D+00 0.670D+00 Coeff: -0.117D-03 0.150D-02 0.408D-03-0.614D-02-0.932D-02-0.536D-01 Coeff: 0.350D-01 0.362D+00 0.670D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=1.00D-07 DE=-2.84D-13 OVMax= 1.58D-07 SCF Done: E(UB+HF-LYP) = -250.560589829 A.U. after 9 cycles Convg = 0.5422D-08 -V/T = 2.0064 S**2 = 0.7609 KE= 2.489665054884D+02 PE=-1.041303582122D+03 EE= 3.161976904960D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7500 Leave Link 502 at Sun Jun 1 21:12:24 2008, MaxMem= 62914560 cpu: 35.2 (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= 1173 LenP2D= 5984. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:12:25 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 21:12:26 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 21:12:33 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.20859421D+00-9.42885606D-03 7.32198160D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277123 -0.000729941 0.002884891 2 6 0.000583698 0.000106509 -0.001668107 3 6 -0.000442804 -0.000016928 0.002034007 4 6 0.000296875 -0.000172792 -0.001750689 5 6 0.000714190 0.000926513 0.003549006 6 7 0.000598576 -0.000195679 -0.003648931 7 1 0.000144407 -0.000008823 -0.000677122 8 1 -0.000192536 -0.000108293 -0.000271953 9 1 0.000150070 0.000005533 0.000082056 10 1 -0.000196219 0.000008874 0.000022887 11 1 0.000276876 0.000049608 -0.000260597 12 1 0.000582751 0.000247511 -0.000648456 13 1 -0.000198207 -0.000208169 0.000498002 14 1 0.000380313 0.000078673 -0.000440890 15 1 -0.000420867 0.000017405 0.000295896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648931 RMS 0.001105007 Leave Link 716 at Sun Jun 1 21:12:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001872510 RMS 0.000439830 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 32 33 34 35 Trust test= 1.02D+00 RLast= 1.31D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00182 0.00230 0.00237 0.00528 Eigenvalues --- 0.01124 0.01298 0.01548 0.01686 0.01715 Eigenvalues --- 0.01813 0.01897 0.01983 0.02469 0.03021 Eigenvalues --- 0.05079 0.05939 0.10932 0.13046 0.13383 Eigenvalues --- 0.15169 0.15359 0.16000 0.16699 0.21150 Eigenvalues --- 0.22047 0.32113 0.35146 0.35251 0.35279 Eigenvalues --- 0.35403 0.36010 0.38418 0.38721 0.40093 Eigenvalues --- 0.44230 0.45981 0.46622 0.763811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.01874079D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03817359 RMS(Int)= 0.00273860 Iteration 2 RMS(Cart)= 0.00064118 RMS(Int)= 0.00033348 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00033306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63087 -0.00100 -0.00014 -0.00200 -0.00222 2.62865 R2 2.65403 0.00179 0.00055 0.00619 0.00668 2.66072 R3 2.06386 0.00035 0.00005 0.00079 0.00084 2.06470 R4 5.88473 0.00087 0.01179 -0.07004 -0.05821 5.82652 R5 2.73153 0.00041 0.00016 0.00037 0.00057 2.73210 R6 2.06563 -0.00012 0.00004 -0.00002 0.00001 2.06564 R7 2.73123 0.00040 0.00014 0.00045 0.00061 2.73184 R8 2.05827 -0.00069 -0.00007 -0.00164 -0.00171 2.05656 R9 2.63105 -0.00103 -0.00014 -0.00202 -0.00224 2.62881 R10 2.06570 -0.00012 0.00004 -0.00005 -0.00001 2.06568 R11 2.65393 0.00187 0.00057 0.00616 0.00667 2.66060 R12 2.06383 0.00035 0.00005 0.00083 0.00087 2.06470 R13 5.99591 0.00071 0.00690 -0.06110 -0.05416 5.94175 R14 4.49483 -0.00068 0.00184 -0.03167 -0.02982 4.46501 R15 4.50364 -0.00061 0.00043 -0.02596 -0.02552 4.47812 R16 1.43070 -0.00048 -0.00013 -0.00089 -0.00102 1.42968 R17 1.43067 -0.00044 -0.00013 -0.00078 -0.00091 1.42976 A1 2.18211 -0.00009 0.00024 0.00114 0.00159 2.18371 A2 2.09550 0.00020 0.00011 0.00029 0.00064 2.09614 A3 2.00557 -0.00011 -0.00035 -0.00143 -0.00224 2.00333 A4 1.35285 0.00020 0.00174 -0.02383 -0.02215 1.33070 A5 2.10079 0.00061 0.00036 0.00305 0.00324 2.10403 A6 2.07735 -0.00021 -0.00025 -0.00116 -0.00118 2.07617 A7 2.10504 -0.00040 -0.00012 -0.00189 -0.00206 2.10298 A8 2.01508 -0.00039 -0.00053 -0.00328 -0.00372 2.01136 A9 2.13419 0.00019 0.00026 0.00158 0.00179 2.13599 A10 2.13392 0.00021 0.00027 0.00170 0.00192 2.13584 A11 2.10143 0.00054 0.00034 0.00285 0.00306 2.10449 A12 2.10495 -0.00040 -0.00011 -0.00192 -0.00206 2.10289 A13 2.07680 -0.00014 -0.00024 -0.00092 -0.00100 2.07581 A14 2.18147 -0.00002 0.00027 0.00136 0.00178 2.18325 A15 2.09534 0.00019 0.00012 0.00017 0.00050 2.09584 A16 2.00638 -0.00017 -0.00038 -0.00153 -0.00228 2.00410 A17 1.38689 -0.00001 0.00057 -0.02292 -0.02235 1.36454 A18 1.98548 -0.00064 -0.00068 -0.00511 -0.00596 1.97953 A19 2.09952 0.00059 -0.00064 0.03678 0.03603 2.13555 A20 2.14590 0.00034 -0.00249 0.03778 0.03523 2.18113 A21 1.33039 -0.00006 -0.00630 -0.01961 -0.02470 1.30569 A22 2.67218 -0.00027 0.00770 -0.04870 -0.04135 2.63083 A23 3.11542 -0.00004 0.00607 -0.03829 -0.03260 3.08282 A24 2.65099 0.00003 0.00809 -0.04533 -0.03744 2.61356 A25 3.07645 0.00030 0.00711 -0.03586 -0.02906 3.04740 A26 2.64205 0.00023 0.00269 0.00781 0.01078 2.65283 A27 2.66256 0.00018 0.00222 0.00671 0.00917 2.67173 D1 -0.00275 -0.00002 0.00017 0.00115 0.00123 -0.00152 D2 3.13826 0.00006 0.00017 0.00059 0.00065 3.13891 D3 -3.14140 -0.00005 0.00053 0.00159 0.00184 -3.13956 D4 -0.00038 0.00003 0.00054 0.00103 0.00125 0.00087 D5 -2.21643 -0.00007 0.00504 -0.06800 -0.06232 -2.27875 D6 0.53534 -0.00009 0.00636 -0.05673 -0.04983 0.48552 D7 0.00355 -0.00003 -0.00029 -0.00105 -0.00129 0.00226 D8 2.36916 -0.00018 0.00359 -0.00052 0.00318 2.37234 D9 -3.14085 0.00000 -0.00063 -0.00146 -0.00187 3.14047 D10 -0.77524 -0.00015 0.00324 -0.00094 0.00260 -0.77263 D11 0.63714 -0.00002 -0.00141 -0.02243 -0.02533 0.61181 D12 -0.00004 0.00003 0.00007 -0.00022 -0.00010 -0.00014 D13 -3.14037 0.00002 -0.00005 -0.00029 -0.00030 -3.14067 D14 -3.14105 -0.00005 0.00007 0.00035 0.00049 -3.14055 D15 0.00181 -0.00006 -0.00005 0.00028 0.00029 0.00210 D16 0.00167 0.00001 -0.00017 -0.00069 -0.00083 0.00084 D17 -3.13794 -0.00007 -0.00028 -0.00028 -0.00052 -3.13846 D18 -3.14119 0.00002 -0.00005 -0.00062 -0.00063 3.14137 D19 0.00239 -0.00006 -0.00015 -0.00021 -0.00032 0.00207 D20 -0.00076 -0.00006 0.00005 0.00082 0.00077 0.00002 D21 3.14024 -0.00005 0.00049 0.00155 0.00181 -3.14114 D22 3.13889 0.00002 0.00015 0.00041 0.00047 3.13935 D23 -0.00330 0.00003 0.00059 0.00114 0.00150 -0.00180 D24 -2.22639 -0.00003 0.00529 -0.06909 -0.06330 -2.28969 D25 0.52851 -0.00002 0.00679 -0.05850 -0.05131 0.47720 D26 -0.00177 0.00007 0.00018 0.00004 0.00028 -0.00150 D27 2.32808 -0.00013 0.00486 -0.00095 0.00402 2.33210 D28 3.14039 0.00005 -0.00024 -0.00066 -0.00071 3.13968 D29 -0.81295 -0.00015 0.00444 -0.00165 0.00303 -0.80991 D30 0.63277 -0.00006 -0.00064 -0.02839 -0.03023 0.60255 D31 -2.37593 -0.00004 -0.00090 -0.03604 -0.03725 -2.41319 D32 2.04870 0.00006 -0.00116 0.00506 0.00425 2.05295 D33 -2.43562 0.00004 0.00170 -0.04469 -0.04334 -2.47896 D34 2.04905 -0.00001 -0.00083 -0.00219 -0.00260 2.04645 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.143150 0.001800 NO RMS Displacement 0.038118 0.001200 NO Predicted change in Energy=-1.006819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:12:35 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 0.621271 -0.444306 -0.528491 2 6 0 0.279173 -0.468145 0.819595 3 6 0 1.211641 -0.005056 1.822735 4 6 0 2.480550 0.465488 1.314504 5 6 0 2.742985 0.456439 -0.051595 6 7 0 1.849556 0.011218 -1.044483 7 1 0 0.975536 -0.011195 2.885080 8 1 0 -0.089856 -0.794290 -1.280533 9 1 0 -0.706560 -0.841610 1.108904 10 1 0 3.250293 0.832293 1.998494 11 1 0 3.704969 0.813551 -0.426843 12 1 0 1.369577 1.164547 -3.050025 13 1 0 1.173071 1.523354 -3.686432 14 1 0 3.029112 -1.161269 -2.732528 15 1 0 3.465636 -1.517635 -3.237395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391020 0.000000 3 C 2.463685 1.445765 0.000000 4 C 2.771511 2.441857 1.445628 0.000000 5 C 2.353815 2.772038 2.463961 1.391108 0.000000 6 N 1.407990 2.484086 2.937370 2.483815 1.407929 7 H 3.459126 2.227094 1.088283 2.226881 3.459279 8 H 1.092592 2.157103 3.456452 3.863709 3.331606 9 H 2.145238 1.093090 2.211079 3.450862 3.864072 10 H 3.863563 3.450869 2.210916 1.093112 2.145109 11 H 3.331926 3.864250 3.456501 2.156998 1.092590 12 H 3.083261 4.339196 5.013651 4.557637 3.373165 13 H 3.761483 5.006935 5.717381 5.276168 4.100607 14 H 3.342082 4.545346 5.038894 4.396104 3.144241 15 H 4.071929 5.264423 5.742238 5.061912 3.816872 6 7 8 9 10 6 N 0.000000 7 H 4.025652 0.000000 8 H 2.113263 4.370427 0.000000 9 H 3.449366 2.583377 2.468193 0.000000 10 H 3.449049 2.583026 4.955238 4.387483 0.000000 11 H 2.113711 4.370222 4.208875 4.955771 2.467659 12 H 2.362783 6.063258 3.016303 5.062776 5.397687 13 H 3.118346 6.751194 3.571387 5.667567 6.091864 14 H 2.369720 6.090760 3.459902 5.367870 5.138656 15 H 3.123774 6.778986 4.122384 6.062552 5.743089 11 12 13 14 15 11 H 0.000000 12 H 3.529637 0.000000 13 H 4.187988 0.756552 0.000000 14 H 3.110125 2.874766 3.400297 0.000000 15 H 3.659359 3.409203 3.834723 0.756598 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0934573 3.2879988 2.1836870 Leave Link 202 at Sun Jun 1 21:12:37 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5430676645 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 21:12:38 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= 1171 LenP2D= 5984. 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 21:12:40 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:12:41 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. of initial guess= 0.7609 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= -250.807028936927 Leave Link 401 at Sun Jun 1 21:12:43 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.559934296459 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559934296459 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 8.15D-04 BMatP= 8.15D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 GapD= 0.087 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.28D-04 MaxDP=4.95D-03 OVMax= 1.00D-02 Cycle 2 Pass 0 IDiag 1: E= -250.560212831987 Delta-E= -0.000278535528 Rises=F Damp=T DIIS: error= 1.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560212831987 IErMin= 2 ErrMin= 1.49D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 8.15D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=3.44D-03 DE=-2.79D-04 OVMax= 3.03D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560515201862 Delta-E= -0.000302369874 Rises=F Damp=F DIIS: error= 6.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560515201862 IErMin= 3 ErrMin= 6.90D-04 ErrMax= 6.90D-04 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.90D-03 Coeff-Com: -0.802D+00 0.146D+01 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.797D+00 0.145D+01 0.343D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=1.33D-03 DE=-3.02D-04 OVMax= 2.05D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560529774850 Delta-E= -0.000014572989 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560529774850 IErMin= 4 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.122D+00 0.219D+00 0.138D+00 0.765D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D+00 0.219D+00 0.138D+00 0.765D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.85D-04 DE=-1.46D-05 OVMax= 5.95D-04 Cycle 5 Pass 0 IDiag 1: E= -250.560530036950 Delta-E= -0.000000262100 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560530036950 IErMin= 5 ErrMin= 5.48D-05 ErrMax= 5.48D-05 EMaxC= 1.00D-01 BMatC= 4.10D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-01-0.812D-01 0.372D-01 0.521D+00 0.480D+00 Coeff: 0.431D-01-0.812D-01 0.372D-01 0.521D+00 0.480D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=8.93D-05 DE=-2.62D-07 OVMax= 1.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.560588318816 Delta-E= -0.000058281866 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560588318816 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=8.93D-05 DE=-5.83D-05 OVMax= 2.03D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560588392932 Delta-E= -0.000000074116 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560588392932 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00 0.880D+00 Coeff: 0.120D+00 0.880D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=6.51D-05 DE=-7.41D-08 OVMax= 1.09D-04 Cycle 8 Pass 1 IDiag 1: E= -250.560588387028 Delta-E= 0.000000005904 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.560588392932 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.658D+00 0.380D+00 Coeff: -0.375D-01 0.658D+00 0.380D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.14D-05 DE= 5.90D-09 OVMax= 5.77D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560588397943 Delta-E= -0.000000010915 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560588397943 IErMin= 4 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.301D+00 0.201D+00 0.526D+00 Coeff: -0.289D-01 0.301D+00 0.201D+00 0.526D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=9.43D-06 DE=-1.09D-08 OVMax= 1.33D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560588398301 Delta-E= -0.000000000358 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560588398301 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03-0.381D-01-0.237D-01 0.208D+00 0.854D+00 Coeff: -0.312D-03-0.381D-01-0.237D-01 0.208D+00 0.854D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=4.01D-06 DE=-3.58D-10 OVMax= 8.73D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560588398378 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560588398378 IErMin= 6 ErrMin= 5.65D-07 ErrMax= 5.65D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-02-0.665D-01-0.438D-01 0.400D-02 0.369D+00 0.733D+00 Coeff: 0.422D-02-0.665D-01-0.438D-01 0.400D-02 0.369D+00 0.733D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.39D-06 DE=-7.73D-11 OVMax= 4.30D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560588398396 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560588398396 IErMin= 7 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.225D-01-0.163D-01-0.569D-01-0.619D-01 0.387D+00 Coeff-Com: 0.768D+00 Coeff: 0.242D-02-0.225D-01-0.163D-01-0.569D-01-0.619D-01 0.387D+00 Coeff: 0.768D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.13D-06 DE=-1.84D-11 OVMax= 2.24D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560588398402 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560588398402 IErMin= 8 ErrMin= 7.35D-08 ErrMax= 7.35D-08 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 7.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03 0.316D-03-0.123D-02-0.211D-01-0.724D-01 0.626D-01 Coeff-Com: 0.276D+00 0.756D+00 Coeff: 0.317D-03 0.316D-03-0.123D-02-0.211D-01-0.724D-01 0.626D-01 Coeff: 0.276D+00 0.756D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.99D-07 DE=-5.57D-12 OVMax= 7.03D-07 Cycle 14 Pass 1 IDiag 1: E= -250.560588398400 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.560588398402 IErMin= 9 ErrMin= 4.94D-08 ErrMax= 4.94D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-03 0.589D-02 0.301D-02 0.468D-02-0.194D-01-0.649D-01 Coeff-Com: -0.618D-01 0.370D+00 0.763D+00 Coeff: -0.434D-03 0.589D-02 0.301D-02 0.468D-02-0.194D-01-0.649D-01 Coeff: -0.618D-01 0.370D+00 0.763D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.25D-07 DE= 1.36D-12 OVMax= 4.46D-07 Cycle 15 Pass 1 IDiag 1: E= -250.560588398403 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560588398403 IErMin=10 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-04 0.156D-03 0.125D-03 0.435D-02 0.149D-01-0.184D-01 Coeff-Com: -0.462D-01-0.148D+00 0.490D-02 0.119D+01 Coeff: -0.795D-04 0.156D-03 0.125D-03 0.435D-02 0.149D-01-0.184D-01 Coeff: -0.462D-01-0.148D+00 0.490D-02 0.119D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=1.33D-07 DE=-2.39D-12 OVMax= 2.40D-07 SCF Done: E(UB+HF-LYP) = -250.560588398 A.U. after 15 cycles Convg = 0.5736D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489601025666D+02 PE=-1.041228243894D+03 EE= 3.161644852647D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:13:07 2008, MaxMem= 62914560 cpu: 46.6 (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= 1171 LenP2D= 5984. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:13:09 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 21:13:10 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 21:13:16 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.20941916D+00-9.52813538D-03 7.40656570D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485325 -0.000199195 0.000696238 2 6 0.000116358 0.000087740 -0.000225811 3 6 -0.000028075 -0.000015120 0.000086189 4 6 0.000066702 -0.000169011 -0.000257319 5 6 0.000080050 0.000385552 0.000781508 6 7 -0.000092922 -0.000170385 -0.000449653 7 1 0.000039277 -0.000005863 -0.000190994 8 1 -0.000025641 -0.000053214 -0.000007236 9 1 0.000048747 -0.000030072 0.000033820 10 1 -0.000075741 0.000043495 0.000015906 11 1 0.000005177 -0.000010212 -0.000093905 12 1 0.000418825 0.000054140 -0.000237012 13 1 -0.000126092 0.000074017 0.000018907 14 1 0.000355530 0.000259639 -0.000048060 15 1 -0.000296868 -0.000251512 -0.000122579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781508 RMS 0.000241623 Leave Link 716 at Sun Jun 1 21:13:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410152 RMS 0.000110513 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 32 33 34 36 35 Trust test=-1.42D-01 RLast= 1.88D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.51715. Iteration 1 RMS(Cart)= 0.01907306 RMS(Int)= 0.00085077 Iteration 2 RMS(Cart)= 0.00064574 RMS(Int)= 0.00008106 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00008101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 -0.00028 0.00115 0.00000 0.00117 2.62982 R2 2.66072 0.00026 -0.00345 0.00000 -0.00344 2.65727 R3 2.06470 0.00004 -0.00043 0.00000 -0.00043 2.06427 R4 5.82652 0.00041 0.03010 0.00000 0.03009 5.85661 R5 2.73210 -0.00008 -0.00029 0.00000 -0.00030 2.73180 R6 2.06564 -0.00003 -0.00001 0.00000 -0.00001 2.06563 R7 2.73184 -0.00007 -0.00032 0.00000 -0.00032 2.73152 R8 2.05656 -0.00019 0.00089 0.00000 0.00089 2.05744 R9 2.62881 -0.00030 0.00116 0.00000 0.00118 2.62999 R10 2.06568 -0.00003 0.00001 0.00000 0.00001 2.06569 R11 2.66060 0.00032 -0.00345 0.00000 -0.00344 2.65716 R12 2.06470 0.00003 -0.00045 0.00000 -0.00045 2.06425 R13 5.94175 0.00023 0.02801 0.00000 0.02800 5.96975 R14 4.46501 -0.00016 0.01542 0.00000 0.01542 4.48043 R15 4.47812 -0.00008 0.01320 0.00000 0.01320 4.49132 R16 1.42968 0.00005 0.00053 0.00000 0.00053 1.43020 R17 1.42976 0.00003 0.00047 0.00000 0.00047 1.43023 A1 2.18371 -0.00006 -0.00082 0.00000 -0.00088 2.18283 A2 2.09614 0.00007 -0.00033 0.00000 -0.00039 2.09575 A3 2.00333 -0.00001 0.00116 0.00000 0.00127 2.00460 A4 1.33070 0.00015 0.01145 0.00000 0.01147 1.34217 A5 2.10403 0.00004 -0.00168 0.00000 -0.00164 2.10240 A6 2.07617 0.00002 0.00061 0.00000 0.00056 2.07673 A7 2.10298 -0.00006 0.00106 0.00000 0.00108 2.10406 A8 2.01136 0.00010 0.00192 0.00000 0.00190 2.01326 A9 2.13599 -0.00005 -0.00093 0.00000 -0.00092 2.13507 A10 2.13584 -0.00005 -0.00099 0.00000 -0.00098 2.13485 A11 2.10449 0.00000 -0.00158 0.00000 -0.00155 2.10294 A12 2.10289 -0.00007 0.00107 0.00000 0.00108 2.10396 A13 2.07581 0.00007 0.00051 0.00000 0.00048 2.07628 A14 2.18325 -0.00003 -0.00092 0.00000 -0.00096 2.18229 A15 2.09584 0.00009 -0.00026 0.00000 -0.00031 2.09553 A16 2.00410 -0.00006 0.00118 0.00000 0.00127 2.00537 A17 1.36454 -0.00004 0.01156 0.00000 0.01156 1.37610 A18 1.97953 -0.00005 0.00308 0.00000 0.00312 1.98265 A19 2.13555 0.00008 -0.01863 0.00000 -0.01861 2.11695 A20 2.18113 -0.00016 -0.01822 0.00000 -0.01821 2.16292 A21 1.30569 -0.00012 0.01277 0.00000 0.01247 1.31816 A22 2.63083 -0.00008 0.02138 0.00000 0.02147 2.65230 A23 3.08282 -0.00010 0.01686 0.00000 0.01696 3.09978 A24 2.61356 0.00020 0.01936 0.00000 0.01941 2.63297 A25 3.04740 0.00023 0.01503 0.00000 0.01510 3.06250 A26 2.65283 0.00007 -0.00558 0.00000 -0.00565 2.64718 A27 2.67173 0.00006 -0.00474 0.00000 -0.00480 2.66693 D1 -0.00152 0.00001 -0.00063 0.00000 -0.00061 -0.00214 D2 3.13891 0.00003 -0.00033 0.00000 -0.00031 3.13860 D3 -3.13956 0.00001 -0.00095 0.00000 -0.00088 -3.14044 D4 0.00087 0.00003 -0.00065 0.00000 -0.00058 0.00029 D5 -2.27875 0.00002 0.03223 0.00000 0.03208 -2.24666 D6 0.48552 0.00001 0.02577 0.00000 0.02564 0.51116 D7 0.00226 -0.00003 0.00067 0.00000 0.00066 0.00292 D8 2.37234 0.00006 -0.00164 0.00000 -0.00167 2.37067 D9 3.14047 -0.00003 0.00097 0.00000 0.00091 3.14138 D10 -0.77263 0.00006 -0.00135 0.00000 -0.00142 -0.77406 D11 0.61181 0.00001 0.01310 0.00000 0.01346 0.62528 D12 -0.00014 0.00001 0.00005 0.00000 0.00004 -0.00010 D13 -3.14067 0.00001 0.00016 0.00000 0.00015 -3.14052 D14 -3.14055 -0.00001 -0.00026 0.00000 -0.00027 -3.14082 D15 0.00210 -0.00001 -0.00015 0.00000 -0.00016 0.00194 D16 0.00084 0.00000 0.00043 0.00000 0.00042 0.00126 D17 -3.13846 -0.00002 0.00027 0.00000 0.00026 -3.13820 D18 3.14137 0.00000 0.00032 0.00000 0.00031 -3.14150 D19 0.00207 -0.00002 0.00016 0.00000 0.00015 0.00222 D20 0.00002 -0.00003 -0.00040 0.00000 -0.00038 -0.00036 D21 -3.14114 0.00002 -0.00093 0.00000 -0.00088 3.14117 D22 3.13935 -0.00001 -0.00024 0.00000 -0.00022 3.13913 D23 -0.00180 0.00003 -0.00078 0.00000 -0.00072 -0.00252 D24 -2.28969 0.00007 0.03273 0.00000 0.03262 -2.25707 D25 0.47720 0.00007 0.02653 0.00000 0.02644 0.50364 D26 -0.00150 0.00004 -0.00014 0.00000 -0.00016 -0.00165 D27 2.33210 0.00011 -0.00208 0.00000 -0.00210 2.32999 D28 3.13968 0.00000 0.00037 0.00000 0.00032 3.14000 D29 -0.80991 0.00007 -0.00157 0.00000 -0.00163 -0.81154 D30 0.60255 -0.00001 0.01563 0.00000 0.01593 0.61847 D31 -2.41319 -0.00001 0.01926 0.00000 0.01934 -2.39384 D32 2.05295 0.00001 -0.00220 0.00000 -0.00229 2.05067 D33 -2.47896 0.00007 0.02241 0.00000 0.02250 -2.45646 D34 2.04645 -0.00007 0.00135 0.00000 0.00124 2.04769 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.074185 0.001800 NO RMS Displacement 0.019701 0.001200 NO Predicted change in Energy=-9.754343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:13:19 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 0.626624 -0.454971 -0.529191 2 6 0 0.283433 -0.479406 0.819247 3 6 0 1.212099 -0.005163 1.820473 4 6 0 2.476919 0.476364 1.312823 5 6 0 2.738912 0.466920 -0.053992 6 7 0 1.849552 0.011379 -1.043268 7 1 0 0.975785 -0.011271 2.883251 8 1 0 -0.080339 -0.813871 -1.280623 9 1 0 -0.698752 -0.861717 1.109052 10 1 0 3.243211 0.851662 1.996086 11 1 0 3.696977 0.832827 -0.430100 12 1 0 1.378238 1.192522 -3.044301 13 1 0 1.197162 1.562611 -3.679155 14 1 0 3.017275 -1.188241 -2.730295 15 1 0 3.439858 -1.556263 -3.239018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391640 0.000000 3 C 2.462930 1.445607 0.000000 4 C 2.772001 2.443050 1.445457 0.000000 5 C 2.353181 2.772627 2.463258 1.391730 0.000000 6 N 1.406169 2.482451 2.933877 2.482129 1.406110 7 H 3.458835 2.226794 1.088751 2.226530 3.459001 8 H 1.092363 2.157233 3.455604 3.863966 3.330650 9 H 2.146137 1.093086 2.211596 3.452082 3.864646 10 H 3.864045 3.452097 2.211427 1.093115 2.145964 11 H 3.330963 3.864596 3.455709 2.157171 1.092352 12 H 3.099183 4.349821 5.012791 4.550221 3.364503 13 H 3.783970 5.023978 5.718745 5.266646 4.088929 14 H 3.331330 4.536032 5.036648 4.405643 3.159057 15 H 4.058361 5.252823 5.741713 5.077211 3.837836 6 7 8 9 10 6 N 0.000000 7 H 4.022628 0.000000 8 H 2.112310 4.370059 0.000000 9 H 3.447990 2.583624 2.468861 0.000000 10 H 3.447613 2.583204 4.955483 4.388801 0.000000 11 H 2.112754 4.369861 4.207508 4.956098 2.468326 12 H 2.370943 6.061927 3.043619 5.077807 5.385147 13 H 3.127273 6.752132 3.610073 5.691993 6.074547 14 H 2.376704 6.088090 3.440481 5.353136 5.152759 15 H 3.131755 6.777967 4.096125 6.042864 5.765681 11 12 13 14 15 11 H 0.000000 12 H 3.512830 0.000000 13 H 4.163895 0.756831 0.000000 14 H 3.136496 2.907418 3.432249 0.000000 15 H 3.696469 3.441514 3.866624 0.756846 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0813610 3.2849515 2.1874341 Leave Link 202 at Sun Jun 1 21:13:21 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.5598681900 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 21:13:22 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= 1172 LenP2D= 5983. 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 21:13:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:13:25 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. of initial guess= 0.7610 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= -250.807501046879 Leave Link 401 at Sun Jun 1 21:13:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560386471915 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560386471915 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 2.17D-04 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 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=2.77D-04 MaxDP=2.56D-03 OVMax= 5.19D-03 Cycle 2 Pass 0 IDiag 1: E= -250.560460673494 Delta-E= -0.000074201579 Rises=F Damp=T DIIS: error= 7.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560460673494 IErMin= 2 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 6.52D-05 BMatP= 2.17D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=1.85D-03 DE=-7.42D-05 OVMax= 1.53D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560541652153 Delta-E= -0.000080978659 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560541652153 IErMin= 3 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 6.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: -0.803D+00 0.147D+01 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.800D+00 0.146D+01 0.339D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=6.31D-04 DE=-8.10D-05 OVMax= 1.01D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560545080119 Delta-E= -0.000003427966 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560545080119 IErMin= 4 ErrMin= 6.03D-05 ErrMax= 6.03D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-01 0.159D+00 0.128D+00 0.802D+00 Coeff: -0.892D-01 0.159D+00 0.128D+00 0.802D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.32D-04 DE=-3.43D-06 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.560599483481 Delta-E= -0.000054403362 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560599483481 IErMin= 1 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.32D-04 DE=-5.44D-05 OVMax= 2.82D-04 Cycle 6 Pass 1 IDiag 1: E= -250.560599498298 Delta-E= -0.000000014817 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560599498298 IErMin= 1 ErrMin= 3.38D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D+00 0.435D+00 Coeff: 0.565D+00 0.435D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=1.23D-04 DE=-1.48D-08 OVMax= 2.09D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560599577007 Delta-E= -0.000000078709 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560599577007 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 3.96D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-01 0.263D+00 0.646D+00 Coeff: 0.911D-01 0.263D+00 0.646D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=4.07D-05 DE=-7.87D-08 OVMax= 7.46D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560599585284 Delta-E= -0.000000008277 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560599585284 IErMin= 4 ErrMin= 9.53D-06 ErrMax= 9.53D-06 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 3.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-01 0.124D+00 0.473D+00 0.436D+00 Coeff: -0.337D-01 0.124D+00 0.473D+00 0.436D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.52D-05 DE=-8.28D-09 OVMax= 2.94D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560599589349 Delta-E= -0.000000004065 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560599589349 IErMin= 5 ErrMin= 8.51D-07 ErrMax= 8.51D-07 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.426D-01 0.162D+00 0.170D+00 0.640D+00 Coeff: -0.155D-01 0.426D-01 0.162D+00 0.170D+00 0.640D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=5.27D-06 DE=-4.06D-09 OVMax= 8.79D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560599589431 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560599589431 IErMin= 6 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-02-0.150D-01-0.685D-01-0.541D-01 0.210D+00 0.924D+00 Coeff: 0.334D-02-0.150D-01-0.685D-01-0.541D-01 0.210D+00 0.924D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.65D-06 DE=-8.21D-11 OVMax= 1.18D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560599589477 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560599589477 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.545D-02-0.236D-01-0.220D-01-0.107D+00-0.187D-01 Coeff-Com: 0.117D+01 Coeff: 0.214D-02-0.545D-02-0.236D-01-0.220D-01-0.107D+00-0.187D-01 Coeff: 0.117D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.09D-06 DE=-4.54D-11 OVMax= 9.56D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560599589492 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560599589492 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 4.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-04 0.144D-02 0.578D-02 0.477D-02-0.792D-01-0.180D+00 Coeff-Com: 0.374D+00 0.874D+00 Coeff: 0.730D-04 0.144D-02 0.578D-02 0.477D-02-0.792D-01-0.180D+00 Coeff: 0.374D+00 0.874D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.48D-06 DE=-1.57D-11 OVMax= 5.39D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560599589498 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560599589498 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.368D-02 0.156D-01 0.147D-01 0.155D-01-0.764D-01 Coeff-Com: -0.463D+00 0.530D+00 0.961D+00 Coeff: -0.111D-02 0.368D-02 0.156D-01 0.147D-01 0.155D-01-0.764D-01 Coeff: -0.463D+00 0.530D+00 0.961D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.36D-06 DE=-5.29D-12 OVMax= 5.16D-06 Cycle 14 Pass 1 IDiag 1: E= -250.560599589502 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560599589502 IErMin=10 ErrMin= 4.79D-08 ErrMax= 4.79D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-04-0.376D-03-0.820D-03-0.118D-02 0.255D-01 0.529D-01 Coeff-Com: -0.130D+00-0.141D+00-0.684D-01 0.126D+01 Coeff: -0.447D-04-0.376D-03-0.820D-03-0.118D-02 0.255D-01 0.529D-01 Coeff: -0.130D+00-0.141D+00-0.684D-01 0.126D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=6.33D-07 DE=-4.66D-12 OVMax= 2.60D-06 Cycle 15 Pass 1 IDiag 1: E= -250.560599589503 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560599589503 IErMin=11 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.960D-03-0.340D-02-0.368D-02 0.115D-01 0.444D-01 Coeff-Com: 0.165D-01-0.197D+00-0.273D+00 0.791D+00 0.613D+00 Coeff: 0.188D-03-0.960D-03-0.340D-02-0.368D-02 0.115D-01 0.444D-01 Coeff: 0.165D-01-0.197D+00-0.273D+00 0.791D+00 0.613D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.48D-07 DE=-1.02D-12 OVMax= 1.01D-06 Cycle 16 Pass 1 IDiag 1: E= -250.560599589503 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.560599589503 IErMin=12 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 6.52D-15 BMatP= 9.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-04-0.185D-03-0.795D-03-0.807D-03-0.388D-02-0.158D-02 Coeff-Com: 0.410D-01-0.415D-02-0.494D-01-0.175D+00 0.113D+00 0.108D+01 Coeff: 0.754D-04-0.185D-03-0.795D-03-0.807D-03-0.388D-02-0.158D-02 Coeff: 0.410D-01-0.415D-02-0.494D-01-0.175D+00 0.113D+00 0.108D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=1.29D-07 DE= 6.25D-13 OVMax= 4.49D-07 SCF Done: E(UB+HF-LYP) = -250.560599590 A.U. after 16 cycles Convg = 0.8664D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489632790067D+02 PE=-1.041263640083D+03 EE= 3.161798932973D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:13:54 2008, MaxMem= 62914560 cpu: 52.7 (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= 1172 LenP2D= 5983. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:13:55 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 21:13:56 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 21:14:03 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.20902227D+00-9.47767557D-03 7.36400145D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397343 -0.000455597 0.001856372 2 6 0.000351414 0.000093571 -0.000980512 3 6 -0.000241702 -0.000016831 0.001086257 4 6 0.000193859 -0.000168006 -0.001034861 5 6 0.000385289 0.000649377 0.002228327 6 7 0.000267266 -0.000183738 -0.002118952 7 1 0.000093770 -0.000007428 -0.000443638 8 1 -0.000102333 -0.000079935 -0.000150564 9 1 0.000100350 -0.000010966 0.000062369 10 1 -0.000138603 0.000025254 0.000022078 11 1 0.000140723 0.000018721 -0.000188710 12 1 0.000501658 0.000153508 -0.000448649 13 1 -0.000159464 -0.000070454 0.000267318 14 1 0.000369346 0.000166371 -0.000249383 15 1 -0.000364230 -0.000113846 0.000092547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228327 RMS 0.000674953 Leave Link 716 at Sun Jun 1 21:14:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001107558 RMS 0.000266029 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 36 35 37 Eigenvalues --- 0.00087 0.00182 0.00222 0.00231 0.00527 Eigenvalues --- 0.00968 0.01298 0.01550 0.01684 0.01708 Eigenvalues --- 0.01812 0.01861 0.01983 0.02464 0.03017 Eigenvalues --- 0.05022 0.06086 0.10210 0.13044 0.13246 Eigenvalues --- 0.15112 0.15285 0.15998 0.16110 0.21170 Eigenvalues --- 0.22700 0.31401 0.35146 0.35251 0.35276 Eigenvalues --- 0.35357 0.35696 0.38415 0.38866 0.40077 Eigenvalues --- 0.44235 0.45838 0.46084 0.763341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.84499673D-04. Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.07882653 RMS(Int)= 0.00343498 Iteration 2 RMS(Cart)= 0.00277093 RMS(Int)= 0.00103393 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00103311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 -0.00066 0.00000 -0.00103 -0.00139 2.62843 R2 2.65727 0.00104 0.00000 0.00391 0.00487 2.66215 R3 2.06427 0.00020 0.00000 0.00031 0.00031 2.06458 R4 5.85661 0.00065 0.00000 0.18769 0.18625 6.04286 R5 2.73180 0.00017 0.00000 -0.00063 -0.00039 2.73141 R6 2.06563 -0.00007 0.00000 0.00000 0.00000 2.06563 R7 2.73152 0.00017 0.00000 -0.00075 -0.00052 2.73100 R8 2.05744 -0.00045 0.00000 -0.00104 -0.00104 2.05640 R9 2.62999 -0.00068 0.00000 -0.00109 -0.00145 2.62854 R10 2.06569 -0.00007 0.00000 -0.00001 -0.00001 2.06568 R11 2.65716 0.00111 0.00000 0.00429 0.00517 2.66233 R12 2.06425 0.00020 0.00000 0.00030 0.00030 2.06455 R13 5.96975 0.00048 0.00000 0.12574 0.12444 6.09419 R14 4.48043 -0.00043 0.00000 0.02185 0.02330 4.50373 R15 4.49132 -0.00035 0.00000 0.00423 0.00554 4.49686 R16 1.43020 -0.00022 0.00000 -0.00022 -0.00022 1.42999 R17 1.43023 -0.00021 0.00000 -0.00003 -0.00003 1.43020 A1 2.18283 -0.00006 0.00000 0.00109 0.00108 2.18392 A2 2.09575 0.00014 0.00000 0.00093 0.00106 2.09681 A3 2.00460 -0.00008 0.00000 -0.00203 -0.00216 2.00244 A4 1.34217 0.00017 0.00000 0.04656 0.04535 1.38751 A5 2.10240 0.00033 0.00000 0.00204 0.00177 2.10417 A6 2.07673 -0.00009 0.00000 -0.00163 -0.00092 2.07581 A7 2.10406 -0.00024 0.00000 -0.00041 -0.00085 2.10321 A8 2.01326 -0.00016 0.00000 -0.00204 -0.00144 2.01182 A9 2.13507 0.00007 0.00000 0.00093 0.00063 2.13570 A10 2.13485 0.00008 0.00000 0.00112 0.00081 2.13567 A11 2.10294 0.00027 0.00000 0.00186 0.00157 2.10450 A12 2.10396 -0.00024 0.00000 -0.00039 -0.00074 2.10322 A13 2.07628 -0.00003 0.00000 -0.00147 -0.00083 2.07546 A14 2.18229 -0.00002 0.00000 0.00124 0.00128 2.18357 A15 2.09553 0.00015 0.00000 0.00101 0.00125 2.09678 A16 2.00537 -0.00013 0.00000 -0.00225 -0.00254 2.00283 A17 1.37610 -0.00003 0.00000 0.03364 0.03241 1.40851 A18 1.98265 -0.00036 0.00000 -0.00417 -0.00425 1.97840 A19 2.11695 0.00034 0.00000 -0.04478 -0.04358 2.07337 A20 2.16292 0.00010 0.00000 -0.06477 -0.06365 2.09927 A21 1.31816 -0.00009 0.00000 -0.06323 -0.06210 1.25606 A22 2.65230 -0.00018 0.00000 0.06009 0.05889 2.71119 A23 3.09978 -0.00007 0.00000 0.03253 0.03085 3.13062 A24 2.63297 0.00011 0.00000 0.06855 0.06735 2.70032 A25 3.06250 0.00026 0.00000 0.04896 0.04753 3.11003 A26 2.64718 0.00015 0.00000 0.02889 0.03028 2.67747 A27 2.66693 0.00013 0.00000 0.02156 0.02242 2.68935 D1 -0.00214 -0.00001 0.00000 0.00013 -0.00023 -0.00237 D2 3.13860 0.00005 0.00000 0.00163 0.00097 3.13957 D3 -3.14044 -0.00002 0.00000 0.00381 0.00335 -3.13710 D4 0.00029 0.00003 0.00000 0.00531 0.00455 0.00484 D5 -2.24666 -0.00003 0.00000 0.05871 0.05975 -2.18692 D6 0.51116 -0.00004 0.00000 0.06704 0.06924 0.58040 D7 0.00292 -0.00003 0.00000 -0.00231 -0.00201 0.00091 D8 2.37067 -0.00006 0.00000 0.04499 0.04542 2.41609 D9 3.14138 -0.00001 0.00000 -0.00581 -0.00541 3.13597 D10 -0.77406 -0.00005 0.00000 0.04148 0.04202 -0.73203 D11 0.62528 0.00000 0.00000 -0.00020 -0.00293 0.62235 D12 -0.00010 0.00002 0.00000 0.00171 0.00183 0.00173 D13 -3.14052 0.00002 0.00000 0.00021 0.00032 -3.14021 D14 -3.14082 -0.00003 0.00000 0.00019 0.00061 -3.14022 D15 0.00194 -0.00004 0.00000 -0.00131 -0.00091 0.00103 D16 0.00126 0.00001 0.00000 -0.00129 -0.00114 0.00012 D17 -3.13820 -0.00004 0.00000 -0.00397 -0.00364 3.14135 D18 -3.14150 0.00001 0.00000 0.00021 0.00037 -3.14113 D19 0.00222 -0.00004 0.00000 -0.00247 -0.00213 0.00010 D20 -0.00036 -0.00005 0.00000 -0.00104 -0.00125 -0.00161 D21 3.14117 -0.00002 0.00000 0.00333 0.00264 -3.13938 D22 3.13913 0.00000 0.00000 0.00160 0.00121 3.14034 D23 -0.00252 0.00003 0.00000 0.00597 0.00510 0.00258 D24 -2.25707 0.00002 0.00000 0.06653 0.06771 -2.18936 D25 0.50364 0.00002 0.00000 0.07520 0.07707 0.58072 D26 -0.00165 0.00006 0.00000 0.00277 0.00276 0.00111 D27 2.32999 -0.00002 0.00000 0.06429 0.06486 2.39485 D28 3.14000 0.00003 0.00000 -0.00140 -0.00095 3.13905 D29 -0.81154 -0.00004 0.00000 0.06012 0.06115 -0.75038 D30 0.61847 -0.00004 0.00000 0.00881 0.00523 0.62370 D31 -2.39384 -0.00002 0.00000 -0.00374 -0.00142 -2.39526 D32 2.05067 0.00003 0.00000 -0.04623 -0.04856 2.00211 D33 -2.45646 0.00006 0.00000 0.01973 0.02155 -2.43491 D34 2.04769 -0.00004 0.00000 -0.05096 -0.05271 1.99499 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.375729 0.001800 NO RMS Displacement 0.080462 0.001200 NO Predicted change in Energy=-1.001502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:14:05 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 0.632682 -0.498211 -0.504853 2 6 0 0.296885 -0.523064 0.844682 3 6 0 1.210925 -0.008276 1.839023 4 6 0 2.454489 0.515431 1.321493 5 6 0 2.712324 0.505201 -0.045327 6 7 0 1.837610 0.007436 -1.031200 7 1 0 0.978955 -0.014310 2.902195 8 1 0 -0.065198 -0.885316 -1.250996 9 1 0 -0.669556 -0.938574 1.141627 10 1 0 3.207925 0.926543 1.998409 11 1 0 3.655735 0.901078 -0.428526 12 1 0 1.508603 1.208756 -3.063090 13 1 0 1.395989 1.588703 -3.707743 14 1 0 2.917546 -1.192468 -2.779522 15 1 0 3.282038 -1.569546 -3.325183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390907 0.000000 3 C 2.463362 1.445402 0.000000 4 C 2.771640 2.441531 1.445184 0.000000 5 C 2.354339 2.771965 2.463459 1.390964 0.000000 6 N 1.408748 2.484793 2.937884 2.484706 1.408844 7 H 3.458618 2.226523 1.088201 2.226307 3.458662 8 H 1.092528 2.157359 3.456285 3.863757 3.331937 9 H 2.144909 1.093084 2.210887 3.450527 3.863995 10 H 3.863693 3.450593 2.210723 1.093112 2.144763 11 H 3.332069 3.864079 3.456269 2.157379 1.092513 12 H 3.197742 4.442763 5.059693 4.538719 3.324279 13 H 3.898250 5.137331 5.775050 5.250291 4.039803 14 H 3.297987 4.522258 5.064170 4.466504 3.224905 15 H 4.015111 5.233932 5.778936 5.159803 3.922576 6 7 8 9 10 6 N 0.000000 7 H 4.026084 0.000000 8 H 2.113290 4.370114 0.000000 9 H 3.449926 2.582915 2.468345 0.000000 10 H 3.449790 2.582700 4.955280 4.387208 0.000000 11 H 2.113620 4.369987 4.208681 4.955586 2.468035 12 H 2.383273 6.112368 3.185227 5.199523 5.346598 13 H 3.139955 6.814312 3.780402 5.845510 6.023433 14 H 2.379634 6.117850 3.365634 5.320448 5.234802 15 H 3.136177 6.819325 3.996800 5.997134 5.880186 11 12 13 14 15 11 H 0.000000 12 H 3.412589 0.000000 13 H 4.041354 0.756716 0.000000 14 H 3.233425 2.798465 3.303277 0.000000 15 H 3.825474 3.306467 3.698387 0.756828 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1313607 3.2515431 2.1735981 Leave Link 202 at Sun Jun 1 21:14:07 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.3700117091 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 21:14:08 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= 1173 LenP2D= 5982. 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 21:14:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:14:11 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. of initial guess= 0.7610 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= -250.809615509816 Leave Link 401 at Sun Jun 1 21:14:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.558414533895 DIIS: error= 5.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.558414533895 IErMin= 1 ErrMin= 5.07D-03 ErrMax= 5.07D-03 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-03 MaxDP=8.22D-03 OVMax= 1.97D-02 Cycle 2 Pass 0 IDiag 1: E= -250.559475581978 Delta-E= -0.001061048084 Rises=F Damp=T DIIS: error= 2.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559475581978 IErMin= 2 ErrMin= 2.94D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=6.57D-04 MaxDP=6.34D-03 DE=-1.06D-03 OVMax= 3.73D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560664048710 Delta-E= -0.001188466732 Rises=F Damp=F DIIS: error= 8.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560664048710 IErMin= 3 ErrMin= 8.18D-04 ErrMax= 8.18D-04 EMaxC= 1.00D-01 BMatC= 7.24D-05 BMatP= 9.29D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03 Coeff-Com: -0.781D+00 0.142D+01 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.775D+00 0.141D+01 0.363D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.61D-05 MaxDP=1.60D-03 DE=-1.19D-03 OVMax= 2.51D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560682288903 Delta-E= -0.000018240193 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560682288903 IErMin= 4 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 3.17D-06 BMatP= 7.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: -0.342D-01 0.588D-01 0.168D+00 0.808D+00 Coeff-En: 0.000D+00 0.000D+00 0.265D-01 0.974D+00 Coeff: -0.341D-01 0.587D-01 0.168D+00 0.808D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.14D-04 DE=-1.82D-05 OVMax= 8.64D-04 Cycle 5 Pass 0 IDiag 1: E= -250.560683077201 Delta-E= -0.000000788297 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560683077201 IErMin= 5 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 9.19D-07 BMatP= 3.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-01-0.100D+00 0.681D-01 0.523D+00 0.455D+00 Coeff: 0.536D-01-0.100D+00 0.681D-01 0.523D+00 0.455D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=1.58D-04 DE=-7.88D-07 OVMax= 2.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.560716098821 Delta-E= -0.000033021620 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560716098821 IErMin= 1 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=1.58D-04 DE=-3.30D-05 OVMax= 2.21D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560716185956 Delta-E= -0.000000087135 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560716185956 IErMin= 2 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00 0.895D+00 Coeff: 0.105D+00 0.895D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.09D-05 DE=-8.71D-08 OVMax= 7.11D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560716185240 Delta-E= 0.000000000716 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.560716185956 IErMin= 2 ErrMin= 5.71D-06 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.583D+00 0.462D+00 Coeff: -0.453D-01 0.583D+00 0.462D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.30D-05 DE= 7.16D-10 OVMax= 3.25D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560716191429 Delta-E= -0.000000006189 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560716191429 IErMin= 4 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.227D+00 0.199D+00 0.597D+00 Coeff: -0.233D-01 0.227D+00 0.199D+00 0.597D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=7.13D-06 DE=-6.19D-09 OVMax= 1.51D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560716191552 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560716191552 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 4.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02-0.121D-01-0.185D-02 0.426D+00 0.591D+00 Coeff: -0.254D-02-0.121D-01-0.185D-02 0.426D+00 0.591D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=4.04D-06 DE=-1.23D-10 OVMax= 1.00D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560716191657 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560716191657 IErMin= 6 ErrMin= 9.59D-07 ErrMax= 9.59D-07 EMaxC= 1.00D-01 BMatC= 5.24D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-02-0.665D-01-0.543D-01 0.766D-01 0.377D+00 0.663D+00 Coeff: 0.453D-02-0.665D-01-0.543D-01 0.766D-01 0.377D+00 0.663D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.67D-06 DE=-1.05D-10 OVMax= 9.59D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560716191695 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560716191695 IErMin= 7 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 5.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.269D-01-0.254D-01-0.732D-01 0.365D-01 0.294D+00 Coeff-Com: 0.792D+00 Coeff: 0.288D-02-0.269D-01-0.254D-01-0.732D-01 0.365D-01 0.294D+00 Coeff: 0.792D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.93D-06 DE=-3.81D-11 OVMax= 6.94D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560716191707 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560716191707 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 8.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.111D-01 0.593D-02-0.290D-01-0.824D-01-0.941D-01 Coeff-Com: 0.136D+00 0.105D+01 Coeff: -0.515D-03 0.111D-01 0.593D-02-0.290D-01-0.824D-01-0.941D-01 Coeff: 0.136D+00 0.105D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.69D-06 DE=-1.21D-11 OVMax= 6.11D-06 Cycle 14 Pass 1 IDiag 1: E= -250.560716191713 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560716191713 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.157D-01 0.104D-01 0.879D-02-0.590D-01-0.153D+00 Coeff-Com: -0.177D+00 0.597D+00 0.759D+00 Coeff: -0.125D-02 0.157D-01 0.104D-01 0.879D-02-0.590D-01-0.153D+00 Coeff: -0.177D+00 0.597D+00 0.759D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=1.01D-06 DE=-5.97D-12 OVMax= 3.78D-06 Cycle 15 Pass 1 IDiag 1: E= -250.560716191717 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560716191717 IErMin=10 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-05-0.174D-02-0.234D-02 0.183D-01 0.342D-01 0.827D-03 Coeff-Com: -0.788D-01-0.345D+00 0.655D-01 0.131D+01 Coeff: -0.422D-05-0.174D-02-0.234D-02 0.183D-01 0.342D-01 0.827D-03 Coeff: -0.788D-01-0.345D+00 0.655D-01 0.131D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=8.86D-07 DE=-3.52D-12 OVMax= 3.56D-06 Cycle 16 Pass 1 IDiag 1: E= -250.560716191716 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.560716191717 IErMin=11 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.374D-02-0.341D-02 0.732D-02 0.288D-01 0.233D-01 Coeff-Com: -0.722D-02-0.291D+00-0.144D+00 0.698D+00 0.692D+00 Coeff: 0.229D-03-0.374D-02-0.341D-02 0.732D-02 0.288D-01 0.233D-01 Coeff: -0.722D-02-0.291D+00-0.144D+00 0.698D+00 0.692D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=3.03D-07 DE= 7.39D-13 OVMax= 1.26D-06 Cycle 17 Pass 1 IDiag 1: E= -250.560716191718 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560716191718 IErMin=12 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.113D-02-0.924D-03-0.317D-02 0.279D-02 0.968D-02 Coeff-Com: 0.290D-01-0.198D-02-0.105D+00-0.132D+00 0.294D+00 0.908D+00 Coeff: 0.108D-03-0.113D-02-0.924D-03-0.317D-02 0.279D-02 0.968D-02 Coeff: 0.290D-01-0.198D-02-0.105D+00-0.132D+00 0.294D+00 0.908D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.38D-07 DE=-1.65D-12 OVMax= 5.44D-07 Cycle 18 Pass 1 IDiag 1: E= -250.560716191718 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.27D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.560716191718 IErMin=13 ErrMin= 4.27D-09 ErrMax= 4.27D-09 EMaxC= 1.00D-01 BMatC= 9.74D-16 BMatP= 1.52D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.464D-03 0.407D-03-0.496D-03-0.226D-02-0.404D-02 Coeff-Com: -0.309D-02 0.276D-01 0.239D-01-0.482D-01-0.117D+00-0.772D-01 Coeff-Com: 0.120D+01 Coeff: -0.309D-04 0.464D-03 0.407D-03-0.496D-03-0.226D-02-0.404D-02 Coeff: -0.309D-02 0.276D-01 0.239D-01-0.482D-01-0.117D+00-0.772D-01 Coeff: 0.120D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=4.38D-08 DE= 1.71D-13 OVMax= 1.30D-07 SCF Done: E(UB+HF-LYP) = -250.560716192 A.U. after 18 cycles Convg = 0.2582D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489582948624D+02 PE=-1.040878362593D+03 EE= 3.159893398301D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:14:43 2008, MaxMem= 62914560 cpu: 57.8 (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= 1173 LenP2D= 5982. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:14:44 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 21:14:45 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 21:14:52 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.20050362D+00-3.21154199D-03 7.29828056D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222336 0.000293040 0.000240409 2 6 0.000036674 -0.000143186 -0.000335496 3 6 -0.000115813 -0.000003515 0.000351747 4 6 0.000188946 0.000099317 -0.000348554 5 6 0.000039039 -0.000148534 0.000237605 6 7 -0.000135888 -0.000054877 0.000080389 7 1 0.000028508 -0.000004700 -0.000127113 8 1 -0.000029540 -0.000212442 0.000030627 9 1 0.000038362 0.000022574 0.000062126 10 1 -0.000064418 -0.000037417 0.000047806 11 1 0.000024738 0.000136872 -0.000009370 12 1 0.000377914 0.000103120 -0.000423888 13 1 -0.000211346 -0.000014286 0.000312090 14 1 0.000207750 0.000047430 -0.000372612 15 1 -0.000162589 -0.000083397 0.000254235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423888 RMS 0.000188233 Leave Link 716 at Sun Jun 1 21:14:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241720 RMS 0.000074993 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 34 36 35 37 38 Trust test= 1.16D+00 RLast= 3.36D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00074 0.00179 0.00226 0.00232 0.00561 Eigenvalues --- 0.00960 0.01292 0.01505 0.01661 0.01704 Eigenvalues --- 0.01815 0.01906 0.01984 0.02430 0.03041 Eigenvalues --- 0.04852 0.05515 0.09987 0.12776 0.13487 Eigenvalues --- 0.15164 0.15236 0.15998 0.16079 0.21103 Eigenvalues --- 0.22772 0.31246 0.35146 0.35251 0.35274 Eigenvalues --- 0.35352 0.35686 0.38415 0.38850 0.40122 Eigenvalues --- 0.44206 0.45469 0.45655 0.736991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.89439386D-05. Quartic linear search produced a step of 0.33521. Iteration 1 RMS(Cart)= 0.04235158 RMS(Int)= 0.00312090 Iteration 2 RMS(Cart)= 0.00087978 RMS(Int)= 0.00076112 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00062529 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00062529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62843 -0.00017 -0.00046 0.00056 -0.00015 2.62828 R2 2.66215 0.00004 0.00163 -0.00164 0.00058 2.66273 R3 2.06458 0.00007 0.00010 0.00001 0.00011 2.06469 R4 6.04286 0.00016 0.06243 0.03995 0.10153 6.14438 R5 2.73141 0.00008 -0.00013 -0.00050 -0.00049 2.73093 R6 2.06563 -0.00003 0.00000 -0.00018 -0.00018 2.06545 R7 2.73100 0.00013 -0.00017 -0.00042 -0.00046 2.73055 R8 2.05640 -0.00013 -0.00035 0.00032 -0.00003 2.05637 R9 2.62854 -0.00019 -0.00049 0.00055 -0.00018 2.62836 R10 2.06568 -0.00003 0.00000 -0.00018 -0.00018 2.06550 R11 2.66233 0.00006 0.00173 -0.00164 0.00057 2.66290 R12 2.06455 0.00007 0.00010 0.00001 0.00011 2.06466 R13 6.09419 0.00006 0.04171 0.03265 0.07366 6.16784 R14 4.50373 -0.00001 0.00781 0.01386 0.02255 4.52628 R15 4.49686 0.00007 0.00186 0.01203 0.01462 4.51147 R16 1.42999 -0.00024 -0.00007 -0.00051 -0.00059 1.42940 R17 1.43020 -0.00022 -0.00001 -0.00041 -0.00042 1.42978 A1 2.18392 -0.00002 0.00036 -0.00004 0.00037 2.18428 A2 2.09681 -0.00003 0.00036 -0.00031 0.00006 2.09687 A3 2.00244 0.00005 -0.00073 0.00037 -0.00042 2.00202 A4 1.38751 0.00016 0.01520 0.01461 0.02906 1.41657 A5 2.10417 0.00004 0.00059 -0.00049 -0.00009 2.10407 A6 2.07581 0.00004 -0.00031 0.00028 0.00043 2.07624 A7 2.10321 -0.00008 -0.00028 0.00021 -0.00034 2.10287 A8 2.01182 -0.00005 -0.00048 0.00038 0.00026 2.01208 A9 2.13570 0.00002 0.00021 -0.00020 -0.00017 2.13553 A10 2.13567 0.00003 0.00027 -0.00018 -0.00009 2.13558 A11 2.10450 0.00002 0.00052 -0.00042 -0.00010 2.10440 A12 2.10322 -0.00009 -0.00025 0.00011 -0.00035 2.10288 A13 2.07546 0.00007 -0.00028 0.00031 0.00045 2.07591 A14 2.18357 -0.00002 0.00043 -0.00014 0.00039 2.18396 A15 2.09678 -0.00001 0.00042 -0.00043 0.00009 2.09687 A16 2.00283 0.00003 -0.00085 0.00057 -0.00048 2.00235 A17 1.40851 0.00003 0.01086 0.01354 0.02367 1.43217 A18 1.97840 0.00003 -0.00143 0.00072 -0.00082 1.97757 A19 2.07337 -0.00001 -0.01461 -0.01959 -0.03346 2.03991 A20 2.09927 -0.00014 -0.02133 -0.02057 -0.04113 2.05815 A21 1.25606 0.00005 -0.02082 0.01243 -0.00703 1.24903 A22 2.71119 -0.00013 0.01974 0.00459 0.02340 2.73459 A23 3.13062 -0.00015 0.01034 -0.00149 0.00769 3.13831 A24 2.70032 0.00002 0.02258 0.00529 0.02695 2.72726 A25 3.11003 0.00003 0.01593 0.00021 0.01512 3.12515 A26 2.67747 0.00004 0.01015 -0.00133 0.00986 2.68733 A27 2.68935 0.00001 0.00751 -0.00253 0.00569 2.69504 D1 -0.00237 0.00005 -0.00008 0.00072 0.00040 -0.00197 D2 3.13957 0.00005 0.00033 0.00078 0.00066 3.14023 D3 -3.13710 -0.00005 0.00112 -0.00194 -0.00100 -3.13810 D4 0.00484 -0.00004 0.00152 -0.00189 -0.00075 0.00409 D5 -2.18692 0.00000 0.02003 0.02170 0.04245 -2.14447 D6 0.58040 -0.00005 0.02321 0.01648 0.04105 0.62146 D7 0.00091 -0.00003 -0.00067 0.00016 -0.00032 0.00059 D8 2.41609 -0.00004 0.01523 -0.00201 0.01368 2.42977 D9 3.13597 0.00006 -0.00181 0.00269 0.00102 3.13699 D10 -0.73203 0.00004 0.01409 0.00053 0.01502 -0.71701 D11 0.62235 0.00009 -0.00098 0.01250 0.01000 0.63235 D12 0.00173 -0.00002 0.00061 -0.00078 -0.00008 0.00165 D13 -3.14021 -0.00001 0.00011 -0.00024 -0.00006 -3.14027 D14 -3.14022 -0.00003 0.00020 -0.00083 -0.00034 -3.14055 D15 0.00103 -0.00002 -0.00030 -0.00030 -0.00032 0.00071 D16 0.00012 -0.00001 -0.00038 0.00001 -0.00028 -0.00016 D17 3.14135 -0.00001 -0.00122 0.00034 -0.00065 3.14070 D18 -3.14113 -0.00002 0.00013 -0.00053 -0.00030 -3.14142 D19 0.00010 -0.00002 -0.00071 -0.00020 -0.00067 -0.00057 D20 -0.00161 0.00003 -0.00042 0.00094 0.00037 -0.00124 D21 -3.13938 -0.00003 0.00088 -0.00179 -0.00123 -3.14061 D22 3.14034 0.00002 0.00041 0.00061 0.00073 3.14107 D23 0.00258 -0.00003 0.00171 -0.00211 -0.00087 0.00171 D24 -2.18936 0.00003 0.02270 0.02346 0.04696 -2.14240 D25 0.58072 -0.00003 0.02584 0.01722 0.04421 0.62493 D26 0.00111 -0.00001 0.00092 -0.00100 -0.00007 0.00104 D27 2.39485 0.00000 0.02174 0.00058 0.02288 2.41773 D28 3.13905 0.00005 -0.00032 0.00159 0.00146 3.14051 D29 -0.75038 0.00005 0.02050 0.00317 0.02440 -0.72598 D30 0.62370 0.00004 0.00175 0.01377 0.01341 0.63711 D31 -2.39526 0.00001 -0.00047 0.00587 0.00636 -2.38890 D32 2.00211 -0.00001 -0.01628 -0.01845 -0.03569 1.96642 D33 -2.43491 0.00006 0.00722 0.01283 0.02080 -2.41411 D34 1.99499 -0.00006 -0.01767 -0.01456 -0.03295 1.96203 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.172987 0.001800 NO RMS Displacement 0.043064 0.001200 NO Predicted change in Energy=-1.688991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:14:54 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 0.639555 -0.522195 -0.497233 2 6 0 0.306864 -0.548364 0.852962 3 6 0 1.211237 -0.009507 1.843006 4 6 0 2.442086 0.538674 1.321114 5 6 0 2.697831 0.527659 -0.045995 6 7 0 1.832548 0.006754 -1.028661 7 1 0 0.981303 -0.015860 2.906601 8 1 0 -0.050695 -0.928527 -1.240332 9 1 0 -0.649486 -0.983542 1.154031 10 1 0 3.186985 0.969437 1.995098 11 1 0 3.631281 0.943234 -0.432885 12 1 0 1.572196 1.243365 -3.063363 13 1 0 1.487529 1.633488 -3.705847 14 1 0 2.864742 -1.221957 -2.796251 15 1 0 3.202980 -1.609276 -3.351256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390825 0.000000 3 C 2.463004 1.445145 0.000000 4 C 2.771452 2.441309 1.444943 0.000000 5 C 2.354211 2.771763 2.463094 1.390868 0.000000 6 N 1.409055 2.485232 2.938157 2.485140 1.409145 7 H 3.458215 2.226176 1.088184 2.226019 3.458280 8 H 1.092587 2.157372 3.456016 3.863630 3.331863 9 H 2.145026 1.092990 2.210367 3.450054 3.863718 10 H 3.863428 3.450115 2.210213 1.093017 2.144878 11 H 3.331973 3.863938 3.456010 2.157398 1.092573 12 H 3.251468 4.488759 5.076656 4.525145 3.299060 13 H 3.957428 5.190106 5.793578 5.232603 4.010263 14 H 3.275150 4.507020 5.072161 4.497906 3.263882 15 H 3.987273 5.214257 5.788494 5.198431 3.968176 6 7 8 9 10 6 N 0.000000 7 H 4.026341 0.000000 8 H 2.113328 4.369786 0.000000 9 H 3.450409 2.582128 2.468715 0.000000 10 H 3.450273 2.581991 4.955083 4.386346 0.000000 11 H 2.113619 4.369715 4.208611 4.955374 2.468439 12 H 2.395204 6.129867 3.267159 5.261311 5.317011 13 H 3.151607 6.833819 3.874122 5.918961 5.985808 14 H 2.387368 6.125727 3.317643 5.292576 5.278549 15 H 3.143896 6.829026 3.937742 5.960759 5.935783 11 12 13 14 15 11 H 0.000000 12 H 3.354001 0.000000 13 H 3.972959 0.756407 0.000000 14 H 3.295623 2.796397 3.298128 0.000000 15 H 3.900722 3.298469 3.685651 0.756605 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1348926 3.2407489 2.1706878 Leave Link 202 at Sun Jun 1 21:14:56 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.3023989568 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 21:14:57 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= 1173 LenP2D= 5980. 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 21:15:00 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:15:01 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. of initial guess= 0.7610 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= -250.811051427656 Leave Link 401 at Sun Jun 1 21:15:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.559930008683 DIIS: error= 3.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559930008683 IErMin= 1 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.89D-04 MaxDP=5.02D-03 OVMax= 1.17D-02 Cycle 2 Pass 0 IDiag 1: E= -250.560297537052 Delta-E= -0.000367528370 Rises=F Damp=T DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560297537052 IErMin= 2 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=3.61D-03 DE=-3.68D-04 OVMax= 1.93D-03 Cycle 3 Pass 0 IDiag 1: E= -250.560713398794 Delta-E= -0.000415861742 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560713398794 IErMin= 3 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 9.68D-06 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.715D+00 0.130D+01 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.713D+00 0.130D+01 0.414D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=6.79D-04 DE=-4.16D-04 OVMax= 1.06D-03 Cycle 4 Pass 0 IDiag 1: E= -250.560715598041 Delta-E= -0.000002199247 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560715598041 IErMin= 4 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 9.68D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.655D-02-0.156D-01 0.270D+00 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: 0.654D-02-0.156D-01 0.270D+00 0.739D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.24D-04 DE=-2.20D-06 OVMax= 4.48D-04 Cycle 5 Pass 0 IDiag 1: E= -250.560715989161 Delta-E= -0.000000391120 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560715989161 IErMin= 5 ErrMin= 3.05D-05 ErrMax= 3.05D-05 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-01-0.902D-01 0.125D+00 0.432D+00 0.485D+00 Coeff: 0.483D-01-0.902D-01 0.125D+00 0.432D+00 0.485D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=7.23D-05 DE=-3.91D-07 OVMax= 1.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.560738390443 Delta-E= -0.000022401282 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560738390443 IErMin= 1 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=7.23D-05 DE=-2.24D-05 OVMax= 2.23D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560738476130 Delta-E= -0.000000085687 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560738476130 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.883D+00 Coeff: 0.117D+00 0.883D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=5.58D-05 DE=-8.57D-08 OVMax= 8.64D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560738470429 Delta-E= 0.000000005701 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.560738476130 IErMin= 2 ErrMin= 1.04D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.624D+00 0.417D+00 Coeff: -0.411D-01 0.624D+00 0.417D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.69D-05 DE= 5.70D-09 OVMax= 6.41D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560738481479 Delta-E= -0.000000011050 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560738481479 IErMin= 4 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.373D+00 0.278D+00 0.381D+00 Coeff: -0.322D-01 0.373D+00 0.278D+00 0.381D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=6.94D-06 DE=-1.11D-08 OVMax= 1.21D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560738482051 Delta-E= -0.000000000572 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560738482051 IErMin= 5 ErrMin= 6.22D-07 ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-02 0.411D-01 0.419D-01 0.134D+00 0.788D+00 Coeff: -0.559D-02 0.411D-01 0.419D-01 0.134D+00 0.788D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.94D-06 DE=-5.72D-10 OVMax= 6.62D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560738482078 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560738482078 IErMin= 6 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.414D-01-0.292D-01-0.411D-02 0.341D+00 0.731D+00 Coeff: 0.254D-02-0.414D-01-0.292D-01-0.411D-02 0.341D+00 0.731D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=1.26D-06 DE=-2.73D-11 OVMax= 3.67D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560738482086 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560738482086 IErMin= 7 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.191D-01-0.175D-01-0.213D-01-0.666D-03 0.267D+00 Coeff-Com: 0.790D+00 Coeff: 0.177D-02-0.191D-01-0.175D-01-0.213D-01-0.666D-03 0.267D+00 Coeff: 0.790D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=8.09D-07 DE=-7.73D-12 OVMax= 2.86D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560738482090 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560738482090 IErMin= 8 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 5.46D-13 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-04 0.183D-02-0.687D-03-0.788D-02-0.479D-01-0.581D-01 Coeff-Com: 0.189D+00 0.924D+00 Coeff: 0.729D-04 0.183D-02-0.687D-03-0.788D-02-0.479D-01-0.581D-01 Coeff: 0.189D+00 0.924D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=5.49D-07 DE=-4.21D-12 OVMax= 2.43D-06 Cycle 14 Pass 1 IDiag 1: E= -250.560738482090 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.560738482090 IErMin= 9 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 5.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-03 0.878D-02 0.577D-02 0.764D-03-0.258D-01-0.139D+00 Coeff-Com: -0.160D+00 0.599D+00 0.711D+00 Coeff: -0.634D-03 0.878D-02 0.577D-02 0.764D-03-0.258D-01-0.139D+00 Coeff: -0.160D+00 0.599D+00 0.711D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=4.20D-07 DE= 2.84D-13 OVMax= 1.78D-06 Cycle 15 Pass 1 IDiag 1: E= -250.560738482093 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560738482093 IErMin=10 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 8.64D-14 BMatP= 4.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-05-0.973D-03-0.802D-03 0.119D-02 0.335D-01 0.230D-01 Coeff-Com: -0.628D-01-0.383D+00-0.132D+00 0.152D+01 Coeff: -0.346D-05-0.973D-03-0.802D-03 0.119D-02 0.335D-01 0.230D-01 Coeff: -0.628D-01-0.383D+00-0.132D+00 0.152D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=4.79D-07 DE=-2.96D-12 OVMax= 2.02D-06 Cycle 16 Pass 1 IDiag 1: E= -250.560738482092 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.560738482093 IErMin=11 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.242D-02-0.186D-02-0.223D-03 0.221D-01 0.381D-01 Coeff-Com: 0.113D-01-0.302D+00-0.265D+00 0.695D+00 0.805D+00 Coeff: 0.143D-03-0.242D-02-0.186D-02-0.223D-03 0.221D-01 0.381D-01 Coeff: 0.113D-01-0.302D+00-0.265D+00 0.695D+00 0.805D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.88D-07 DE= 1.14D-13 OVMax= 8.02D-07 Cycle 17 Pass 1 IDiag 1: E= -250.560738482092 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -250.560738482093 IErMin=12 ErrMin= 4.99D-09 ErrMax= 4.99D-09 EMaxC= 1.00D-01 BMatC= 6.33D-15 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-04-0.770D-03-0.686D-03-0.735D-03-0.530D-03 0.883D-02 Coeff-Com: 0.309D-01 0.189D-02-0.953D-01-0.205D+00 0.410D+00 0.851D+00 Coeff: 0.673D-04-0.770D-03-0.686D-03-0.735D-03-0.530D-03 0.883D-02 Coeff: 0.309D-01 0.189D-02-0.953D-01-0.205D+00 0.410D+00 0.851D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=8.02D-08 DE= 4.55D-13 OVMax= 3.59D-07 SCF Done: E(UB+HF-LYP) = -250.560738482 A.U. after 17 cycles Convg = 0.6769D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489584731329D+02 PE=-1.040744351640D+03 EE= 3.159227410678D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:15:31 2008, MaxMem= 62914560 cpu: 54.0 (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= 1173 LenP2D= 5980. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:15:33 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 21:15:34 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 21:15:40 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.19535866D+00-1.73196489D-03 7.23191959D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199970 0.000258019 -0.000050166 2 6 0.000044236 -0.000156490 -0.000363040 3 6 -0.000152365 -0.000003029 0.000543891 4 6 0.000193403 0.000115001 -0.000365148 5 6 0.000125867 -0.000096036 -0.000015750 6 7 -0.000157237 -0.000040079 0.000324705 7 1 0.000027670 -0.000002486 -0.000105399 8 1 -0.000032554 -0.000171332 0.000060857 9 1 -0.000024222 -0.000002915 0.000030595 10 1 0.000010236 -0.000012487 0.000045028 11 1 0.000022304 0.000091050 0.000033603 12 1 0.000238572 -0.000044061 -0.000354003 13 1 -0.000159495 0.000058007 0.000293825 14 1 0.000190178 0.000124653 -0.000347416 15 1 -0.000126621 -0.000117816 0.000268420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543891 RMS 0.000186239 Leave Link 716 at Sun Jun 1 21:15:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283768 RMS 0.000074678 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 34 36 35 37 38 39 Trust test= 1.32D+00 RLast= 1.86D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00065 0.00175 0.00227 0.00233 0.00571 Eigenvalues --- 0.00902 0.01289 0.01486 0.01651 0.01704 Eigenvalues --- 0.01814 0.01886 0.01983 0.02413 0.03002 Eigenvalues --- 0.04685 0.05377 0.09908 0.12553 0.13508 Eigenvalues --- 0.15090 0.15186 0.16000 0.16212 0.21073 Eigenvalues --- 0.22696 0.31317 0.35146 0.35251 0.35281 Eigenvalues --- 0.35391 0.35696 0.38415 0.38750 0.40122 Eigenvalues --- 0.44176 0.45145 0.45556 0.714771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.42245535D-06. Quartic linear search produced a step of 0.38198. Iteration 1 RMS(Cart)= 0.01533036 RMS(Int)= 0.00059087 Iteration 2 RMS(Cart)= 0.00006816 RMS(Int)= 0.00013129 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62828 -0.00011 -0.00006 -0.00002 -0.00013 2.62815 R2 2.66273 0.00003 0.00022 -0.00055 -0.00022 2.66251 R3 2.06469 0.00004 0.00004 0.00003 0.00007 2.06476 R4 6.14438 0.00003 0.03878 0.00099 0.03961 6.18400 R5 2.73093 0.00025 -0.00019 0.00052 0.00036 2.73129 R6 2.06545 0.00003 -0.00007 0.00011 0.00004 2.06549 R7 2.73055 0.00028 -0.00017 0.00059 0.00044 2.73099 R8 2.05637 -0.00011 -0.00001 -0.00017 -0.00019 2.05618 R9 2.62836 -0.00012 -0.00007 -0.00001 -0.00013 2.62823 R10 2.06550 0.00003 -0.00007 0.00011 0.00004 2.06554 R11 2.66290 0.00004 0.00022 -0.00057 -0.00027 2.66263 R12 2.06466 0.00004 0.00004 0.00002 0.00006 2.06473 R13 6.16784 -0.00003 0.02814 0.00085 0.02887 6.19671 R14 4.52628 0.00003 0.00861 0.00365 0.01243 4.53871 R15 4.51147 0.00011 0.00558 0.00564 0.01134 4.52282 R16 1.42940 -0.00020 -0.00022 -0.00046 -0.00068 1.42872 R17 1.42978 -0.00019 -0.00016 -0.00045 -0.00061 1.42917 A1 2.18428 -0.00006 0.00014 -0.00039 -0.00023 2.18406 A2 2.09687 -0.00003 0.00002 -0.00001 -0.00001 2.09687 A3 2.00202 0.00009 -0.00016 0.00040 0.00024 2.00226 A4 1.41657 0.00012 0.01110 0.00043 0.01137 1.42794 A5 2.10407 0.00006 -0.00003 0.00018 0.00010 2.10418 A6 2.07624 -0.00002 0.00016 -0.00008 0.00018 2.07642 A7 2.10287 -0.00004 -0.00013 -0.00009 -0.00028 2.10259 A8 2.01208 -0.00012 0.00010 -0.00038 -0.00022 2.01186 A9 2.13553 0.00006 -0.00006 0.00020 0.00011 2.13564 A10 2.13558 0.00006 -0.00003 0.00018 0.00011 2.13569 A11 2.10440 0.00004 -0.00004 0.00017 0.00008 2.10449 A12 2.10288 -0.00005 -0.00013 -0.00016 -0.00034 2.10254 A13 2.07591 0.00000 0.00017 0.00000 0.00026 2.07616 A14 2.18396 -0.00005 0.00015 -0.00039 -0.00021 2.18375 A15 2.09687 -0.00002 0.00004 -0.00019 -0.00015 2.09672 A16 2.00235 0.00008 -0.00018 0.00059 0.00037 2.00272 A17 1.43217 0.00003 0.00904 -0.00022 0.00868 1.44085 A18 1.97757 0.00013 -0.00031 0.00082 0.00047 1.97805 A19 2.03991 -0.00003 -0.01278 0.00026 -0.01237 2.02754 A20 2.05815 -0.00012 -0.01571 -0.00010 -0.01565 2.04249 A21 1.24903 0.00008 -0.00269 0.00276 0.00053 1.24957 A22 2.73459 -0.00009 0.00894 -0.00407 0.00467 2.73926 A23 3.13831 -0.00009 0.00294 -0.00401 -0.00132 3.13700 A24 2.72726 0.00001 0.01029 -0.00356 0.00653 2.73379 A25 3.12515 0.00003 0.00578 -0.00325 0.00231 3.12746 A26 2.68733 0.00002 0.00377 0.00012 0.00420 2.69153 A27 2.69504 -0.00001 0.00217 -0.00075 0.00165 2.69669 D1 -0.00197 0.00004 0.00015 0.00112 0.00121 -0.00075 D2 3.14023 0.00004 0.00025 0.00069 0.00083 3.14106 D3 -3.13810 -0.00004 -0.00038 -0.00106 -0.00143 -3.13953 D4 0.00409 -0.00004 -0.00029 -0.00149 -0.00181 0.00228 D5 -2.14447 0.00000 0.01621 -0.00300 0.01336 -2.13110 D6 0.62146 -0.00004 0.01568 -0.00369 0.01227 0.63373 D7 0.00059 -0.00003 -0.00012 -0.00029 -0.00037 0.00022 D8 2.42977 -0.00005 0.00523 -0.00268 0.00273 2.43250 D9 3.13699 0.00005 0.00039 0.00178 0.00215 3.13914 D10 -0.71701 0.00003 0.00574 -0.00061 0.00525 -0.71177 D11 0.63235 0.00005 0.00382 0.00195 0.00554 0.63788 D12 0.00165 -0.00002 -0.00003 -0.00083 -0.00084 0.00081 D13 -3.14027 -0.00001 -0.00002 -0.00037 -0.00038 -3.14065 D14 -3.14055 -0.00002 -0.00013 -0.00040 -0.00045 -3.14100 D15 0.00071 -0.00001 -0.00012 0.00006 0.00001 0.00073 D16 -0.00016 -0.00001 -0.00011 -0.00018 -0.00026 -0.00042 D17 3.14070 0.00000 -0.00025 0.00054 0.00035 3.14105 D18 -3.14142 -0.00002 -0.00011 -0.00064 -0.00073 3.14103 D19 -0.00057 -0.00001 -0.00025 0.00008 -0.00012 -0.00068 D20 -0.00124 0.00002 0.00014 0.00106 0.00116 -0.00008 D21 -3.14061 -0.00002 -0.00047 -0.00058 -0.00107 3.14150 D22 3.14107 0.00002 0.00028 0.00035 0.00056 -3.14155 D23 0.00171 -0.00003 -0.00033 -0.00128 -0.00167 0.00003 D24 -2.14240 0.00002 0.01794 -0.00262 0.01548 -2.12692 D25 0.62493 -0.00003 0.01689 -0.00405 0.01308 0.63801 D26 0.00104 -0.00001 -0.00003 -0.00081 -0.00083 0.00020 D27 2.41773 -0.00001 0.00874 -0.00174 0.00719 2.42492 D28 3.14051 0.00003 0.00056 0.00074 0.00129 -3.14138 D29 -0.72598 0.00004 0.00932 -0.00019 0.00931 -0.71667 D30 0.63711 0.00000 0.00512 0.00150 0.00626 0.64337 D31 -2.38890 -0.00003 0.00243 -0.00201 0.00049 -2.38842 D32 1.96642 0.00003 -0.01363 -0.00068 -0.01438 1.95204 D33 -2.41411 0.00002 0.00795 -0.00048 0.00752 -2.40659 D34 1.96203 -0.00001 -0.01259 -0.00034 -0.01297 1.94906 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.055712 0.001800 NO RMS Displacement 0.015330 0.001200 NO Predicted change in Energy=-3.512935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:15:43 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 0.641369 -0.530087 -0.494839 2 6 0 0.310372 -0.557350 0.855681 3 6 0 1.211345 -0.009789 1.844325 4 6 0 2.437695 0.546977 1.320293 5 6 0 2.692572 0.535242 -0.046901 6 7 0 1.829997 0.006839 -1.027738 7 1 0 0.982485 -0.016429 2.908050 8 1 0 -0.045727 -0.944245 -1.236593 9 1 0 -0.642164 -0.999694 1.158474 10 1 0 3.179785 0.984296 1.993186 11 1 0 3.622121 0.958255 -0.435212 12 1 0 1.594555 1.259595 -3.063354 13 1 0 1.517011 1.653401 -3.704064 14 1 0 2.847253 -1.236267 -2.802027 15 1 0 3.178285 -1.627359 -3.358292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390758 0.000000 3 C 2.463183 1.445334 0.000000 4 C 2.771562 2.441496 1.445176 0.000000 5 C 2.354359 2.771874 2.463296 1.390798 0.000000 6 N 1.408938 2.484922 2.937985 2.484813 1.409002 7 H 3.458302 2.226330 1.088086 2.226216 3.458391 8 H 1.092624 2.157338 3.456226 3.863780 3.332045 9 H 2.145095 1.093013 2.210384 3.450204 3.863860 10 H 3.863571 3.450235 2.210231 1.093038 2.144990 11 H 3.332206 3.864083 3.456189 2.157269 1.092606 12 H 3.272429 4.506579 5.083650 4.520516 3.290792 13 H 3.979132 5.209096 5.800367 5.226471 4.000883 14 H 3.269210 4.502835 5.076321 4.510124 3.279160 15 H 3.979863 5.208398 5.792462 5.212040 3.984729 6 7 8 9 10 6 N 0.000000 7 H 4.026070 0.000000 8 H 2.113414 4.369911 0.000000 9 H 3.450248 2.582113 2.468838 0.000000 10 H 3.450121 2.581967 4.955267 4.386371 0.000000 11 H 2.113761 4.369792 4.208898 4.955555 2.468493 12 H 2.401783 6.136817 3.299165 5.284991 5.306349 13 H 3.157823 6.840622 3.908750 5.945185 5.972536 14 H 2.393371 6.129465 3.302301 5.283708 5.294861 15 H 3.149598 6.832545 3.919502 5.949031 5.954751 11 12 13 14 15 11 H 0.000000 12 H 3.333010 0.000000 13 H 3.949698 0.756046 0.000000 14 H 3.319361 2.804794 3.306568 0.000000 15 H 3.927695 3.306008 3.693613 0.756284 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1315488 3.2370195 2.1696349 Leave Link 202 at Sun Jun 1 21:15:45 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2664691309 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 21:15:46 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= 5978. 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 21:15:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:15:52 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. of initial guess= 0.7611 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= -250.811595731515 Leave Link 401 at Sun Jun 1 21:15:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560626324645 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560626324645 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.10D-04 MaxDP=1.86D-03 OVMax= 4.14D-03 Cycle 2 Pass 0 IDiag 1: E= -250.560671809112 Delta-E= -0.000045484466 Rises=F Damp=T DIIS: error= 6.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560671809112 IErMin= 2 ErrMin= 6.08D-04 ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: -0.120D+01 0.220D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+01 0.219D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.32D-03 DE=-4.55D-05 OVMax= 6.82D-04 Cycle 3 Pass 0 IDiag 1: E= -250.560723324589 Delta-E= -0.000051515477 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560723324589 IErMin= 3 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D+00 0.121D+01 0.453D+00 Coeff: -0.665D+00 0.121D+01 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.39D-04 DE=-5.15D-05 OVMax= 2.81D-04 Cycle 4 Pass 0 IDiag 1: E= -250.560723536519 Delta-E= -0.000000211930 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560723536519 IErMin= 4 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.942D-01 0.278D+00 0.681D+00 Coeff: -0.535D-01 0.942D-01 0.278D+00 0.681D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=8.19D-05 DE=-2.12D-07 OVMax= 1.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.560742746156 Delta-E= -0.000019209638 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560742746156 IErMin= 1 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=8.19D-05 DE=-1.92D-05 OVMax= 2.95D-04 Cycle 6 Pass 1 IDiag 1: E= -250.560742781329 Delta-E= -0.000000035173 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560742781329 IErMin= 1 ErrMin= 2.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D+00 0.456D+00 Coeff: 0.544D+00 0.456D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=9.57D-05 DE=-3.52D-08 OVMax= 2.13D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560742834440 Delta-E= -0.000000053111 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560742834440 IErMin= 3 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01 0.330D+00 0.651D+00 Coeff: 0.185D-01 0.330D+00 0.651D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=4.24D-05 DE=-5.31D-08 OVMax= 8.03D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560742849462 Delta-E= -0.000000015022 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560742849462 IErMin= 4 ErrMin= 7.12D-06 ErrMax= 7.12D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.185D+00 0.432D+00 0.417D+00 Coeff: -0.343D-01 0.185D+00 0.432D+00 0.417D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=1.65D-05 DE=-1.50D-08 OVMax= 1.96D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560742852074 Delta-E= -0.000000002612 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560742852074 IErMin= 5 ErrMin= 6.11D-07 ErrMax= 6.11D-07 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-02 0.171D-01 0.416D-01 0.819D-01 0.865D+00 Coeff: -0.539D-02 0.171D-01 0.416D-01 0.819D-01 0.865D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.90D-06 DE=-2.61D-09 OVMax= 3.68D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560742852099 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560742852099 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 5.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.202D-01-0.434D-01-0.234D-01 0.419D+00 0.666D+00 Coeff: 0.244D-02-0.202D-01-0.434D-01-0.234D-01 0.419D+00 0.666D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=1.05D-06 DE=-2.50D-11 OVMax= 1.61D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560742852108 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560742852108 IErMin= 7 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.117D-01-0.241D-01-0.273D-01 0.136D-01 0.248D+00 Coeff-Com: 0.800D+00 Coeff: 0.204D-02-0.117D-01-0.241D-01-0.273D-01 0.136D-01 0.248D+00 Coeff: 0.800D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=6.89D-07 DE=-8.81D-12 OVMax= 1.46D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560742852109 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560742852109 IErMin= 8 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 2.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.202D-03 0.315D-03-0.536D-02-0.662D-01-0.496D-01 Coeff-Com: 0.278D+00 0.843D+00 Coeff: 0.250D-03-0.202D-03 0.315D-03-0.536D-02-0.662D-01-0.496D-01 Coeff: 0.278D+00 0.843D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=4.74D-07 DE=-1.53D-12 OVMax= 8.31D-07 Cycle 13 Pass 1 IDiag 1: E= -250.560742852110 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560742852110 IErMin= 9 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-03 0.304D-02 0.679D-02 0.478D-02-0.344D-01-0.993D-01 Coeff-Com: -0.722D-01 0.410D+00 0.782D+00 Coeff: -0.447D-03 0.304D-02 0.679D-02 0.478D-02-0.344D-01-0.993D-01 Coeff: -0.722D-01 0.410D+00 0.782D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.11D-07 DE=-1.14D-12 OVMax= 7.45D-07 Cycle 14 Pass 1 IDiag 1: E= -250.560742852110 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.560742852110 IErMin=10 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 1.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.786D-03 0.182D-02 0.249D-02 0.441D-02-0.187D-01 Coeff-Com: -0.554D-01-0.991D-01 0.226D+00 0.938D+00 Coeff: -0.167D-03 0.786D-03 0.182D-02 0.249D-02 0.441D-02-0.187D-01 Coeff: -0.554D-01-0.991D-01 0.226D+00 0.938D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.52D-07 DE= 5.68D-13 OVMax= 4.56D-07 SCF Done: E(UB+HF-LYP) = -250.560742852 A.U. after 14 cycles Convg = 0.9426D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489582309862D+02 PE=-1.040673252882D+03 EE= 3.158878099126D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:16:17 2008, MaxMem= 62914560 cpu: 45.0 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:16:19 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 21:16:20 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 21:16:26 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.19183441D+00-2.10441782D-03 7.17769679D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122882 0.000122876 -0.000015174 2 6 0.000022697 -0.000076128 -0.000184273 3 6 -0.000082967 -0.000001131 0.000294332 4 6 0.000117876 0.000024225 -0.000180551 5 6 0.000043943 0.000033779 0.000026919 6 7 -0.000080190 -0.000037107 0.000085426 7 1 0.000015125 -0.000001183 -0.000046772 8 1 -0.000031933 -0.000090566 0.000057726 9 1 -0.000021083 -0.000005474 0.000011913 10 1 0.000016615 -0.000001335 0.000020872 11 1 0.000017657 0.000021358 0.000015600 12 1 0.000155326 -0.000187561 -0.000216858 13 1 -0.000116786 0.000153827 0.000182224 14 1 0.000157223 0.000232790 -0.000235989 15 1 -0.000090622 -0.000188370 0.000184606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294332 RMS 0.000118951 Leave Link 716 at Sun Jun 1 21:16:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157292 RMS 0.000040371 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 34 35 37 38 39 40 Trust test= 1.24D+00 RLast= 6.94D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00072 0.00175 0.00227 0.00231 0.00525 Eigenvalues --- 0.00849 0.01288 0.01482 0.01648 0.01701 Eigenvalues --- 0.01750 0.01814 0.01983 0.02393 0.02927 Eigenvalues --- 0.04634 0.05293 0.09795 0.12006 0.13280 Eigenvalues --- 0.15019 0.15173 0.15996 0.16038 0.21043 Eigenvalues --- 0.22606 0.30949 0.35146 0.35251 0.35269 Eigenvalues --- 0.35348 0.35680 0.38410 0.38592 0.40120 Eigenvalues --- 0.44155 0.45045 0.45562 0.700811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.01332288D-06. Quartic linear search produced a step of 0.30041. Iteration 1 RMS(Cart)= 0.00323234 RMS(Int)= 0.00017997 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 -0.00004 -0.00004 -0.00001 -0.00005 2.62810 R2 2.66251 0.00006 -0.00007 0.00002 -0.00004 2.66247 R3 2.06476 0.00002 0.00002 0.00000 0.00002 2.06478 R4 6.18400 0.00002 0.01190 -0.00598 0.00591 6.18991 R5 2.73129 0.00014 0.00011 0.00007 0.00018 2.73147 R6 2.06549 0.00002 0.00001 0.00005 0.00006 2.06556 R7 2.73099 0.00016 0.00013 0.00012 0.00025 2.73124 R8 2.05618 -0.00005 -0.00006 -0.00006 -0.00011 2.05607 R9 2.62823 -0.00005 -0.00004 -0.00001 -0.00005 2.62818 R10 2.06554 0.00002 0.00001 0.00004 0.00006 2.06560 R11 2.66263 0.00007 -0.00008 0.00000 -0.00008 2.66255 R12 2.06473 0.00002 0.00002 0.00001 0.00003 2.06475 R13 6.19671 -0.00002 0.00867 -0.00444 0.00423 6.20094 R14 4.53871 -0.00001 0.00373 -0.00056 0.00318 4.54189 R15 4.52282 0.00006 0.00341 0.00179 0.00521 4.52802 R16 1.42872 -0.00006 -0.00020 -0.00005 -0.00026 1.42847 R17 1.42917 -0.00008 -0.00018 -0.00011 -0.00029 1.42888 A1 2.18406 -0.00002 -0.00007 0.00008 0.00001 2.18407 A2 2.09687 -0.00004 0.00000 -0.00022 -0.00022 2.09664 A3 2.00226 0.00007 0.00007 0.00015 0.00022 2.00247 A4 1.42794 0.00008 0.00342 -0.00096 0.00245 1.43038 A5 2.10418 0.00004 0.00003 0.00009 0.00012 2.10430 A6 2.07642 -0.00002 0.00005 -0.00007 -0.00001 2.07641 A7 2.10259 -0.00002 -0.00008 -0.00002 -0.00011 2.10248 A8 2.01186 -0.00007 -0.00007 -0.00019 -0.00026 2.01160 A9 2.13564 0.00004 0.00003 0.00010 0.00014 2.13578 A10 2.13569 0.00003 0.00003 0.00009 0.00012 2.13581 A11 2.10449 0.00003 0.00003 0.00007 0.00010 2.10458 A12 2.10254 -0.00002 -0.00010 -0.00004 -0.00015 2.10239 A13 2.07616 -0.00001 0.00008 -0.00003 0.00005 2.07621 A14 2.18375 -0.00001 -0.00006 0.00009 0.00003 2.18378 A15 2.09672 -0.00002 -0.00005 -0.00024 -0.00028 2.09644 A16 2.00272 0.00003 0.00011 0.00015 0.00025 2.00297 A17 1.44085 0.00000 0.00261 -0.00134 0.00126 1.44211 A18 1.97805 0.00003 0.00014 -0.00014 0.00000 1.97804 A19 2.02754 0.00004 -0.00372 0.00198 -0.00173 2.02581 A20 2.04249 -0.00004 -0.00470 0.00194 -0.00276 2.03973 A21 1.24957 0.00005 0.00016 0.00408 0.00429 1.25385 A22 2.73926 -0.00006 0.00140 -0.00335 -0.00195 2.73730 A23 3.13700 -0.00005 -0.00040 -0.00230 -0.00271 3.13429 A24 2.73379 0.00001 0.00196 -0.00312 -0.00117 2.73262 A25 3.12746 0.00004 0.00069 -0.00209 -0.00140 3.12606 A26 2.69153 0.00001 0.00126 -0.00141 -0.00012 2.69141 A27 2.69669 -0.00003 0.00050 -0.00195 -0.00144 2.69525 D1 -0.00075 0.00001 0.00036 0.00020 0.00056 -0.00019 D2 3.14106 0.00002 0.00025 0.00007 0.00031 3.14137 D3 -3.13953 -0.00003 -0.00043 -0.00047 -0.00089 -3.14043 D4 0.00228 -0.00003 -0.00054 -0.00060 -0.00115 0.00113 D5 -2.13110 -0.00001 0.00401 -0.00266 0.00136 -2.12975 D6 0.63373 -0.00002 0.00369 -0.00358 0.00012 0.63385 D7 0.00022 -0.00001 -0.00011 0.00003 -0.00008 0.00014 D8 2.43250 -0.00005 0.00082 -0.00355 -0.00271 2.42979 D9 3.13914 0.00003 0.00065 0.00066 0.00131 3.14044 D10 -0.71177 -0.00001 0.00158 -0.00291 -0.00132 -0.71309 D11 0.63788 0.00002 0.00166 0.00137 0.00301 0.64090 D12 0.00081 -0.00001 -0.00025 -0.00028 -0.00053 0.00028 D13 -3.14065 0.00000 -0.00011 -0.00002 -0.00013 -3.14078 D14 -3.14100 -0.00001 -0.00014 -0.00015 -0.00028 -3.14128 D15 0.00073 0.00000 0.00000 0.00012 0.00012 0.00085 D16 -0.00042 0.00000 -0.00008 0.00015 0.00007 -0.00035 D17 3.14105 0.00000 0.00011 0.00035 0.00045 3.14150 D18 3.14103 0.00000 -0.00022 -0.00011 -0.00033 3.14071 D19 -0.00068 -0.00001 -0.00003 0.00008 0.00005 -0.00063 D20 -0.00008 -0.00001 0.00035 0.00008 0.00043 0.00034 D21 3.14150 -0.00001 -0.00032 -0.00017 -0.00049 3.14101 D22 -3.14155 0.00000 0.00017 -0.00011 0.00005 -3.14150 D23 0.00003 -0.00001 -0.00050 -0.00036 -0.00086 -0.00083 D24 -2.12692 0.00001 0.00465 -0.00256 0.00209 -2.12483 D25 0.63801 -0.00001 0.00393 -0.00385 0.00009 0.63810 D26 0.00020 0.00001 -0.00025 -0.00017 -0.00042 -0.00022 D27 2.42492 -0.00001 0.00216 -0.00315 -0.00098 2.42394 D28 -3.14138 0.00002 0.00039 0.00006 0.00045 -3.14093 D29 -0.71667 -0.00001 0.00280 -0.00291 -0.00010 -0.71677 D30 0.64337 -0.00001 0.00188 0.00108 0.00294 0.64631 D31 -2.38842 -0.00003 0.00015 -0.00176 -0.00161 -2.39003 D32 1.95204 0.00003 -0.00432 0.00082 -0.00349 1.94854 D33 -2.40659 0.00001 0.00226 -0.00126 0.00100 -2.40559 D34 1.94906 0.00000 -0.00390 0.00096 -0.00294 1.94612 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014481 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-7.503896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:16:29 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 0.641104 -0.530507 -0.495144 2 6 0 0.310708 -0.558188 0.855489 3 6 0 1.211459 -0.009726 1.843975 4 6 0 2.437363 0.547754 1.319290 5 6 0 2.691862 0.535866 -0.047945 6 7 0 1.829203 0.007120 -1.028461 7 1 0 0.983026 -0.016547 2.907728 8 1 0 -0.045652 -0.946176 -1.236384 9 1 0 -0.641368 -1.001362 1.158634 10 1 0 3.179496 0.985410 1.991966 11 1 0 3.620913 0.959899 -0.436374 12 1 0 1.595395 1.266007 -3.062467 13 1 0 1.516410 1.661064 -3.702072 14 1 0 2.847571 -1.242413 -2.801316 15 1 0 3.179464 -1.634818 -3.355929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390732 0.000000 3 C 2.463330 1.445430 0.000000 4 C 2.771528 2.441492 1.445309 0.000000 5 C 2.354304 2.771830 2.463457 1.390771 0.000000 6 N 1.408918 2.484888 2.938159 2.484770 1.408959 7 H 3.458410 2.226448 1.088025 2.226357 3.458509 8 H 1.092635 2.157188 3.456281 3.863763 3.332089 9 H 2.145092 1.093046 2.210431 3.450240 3.863848 10 H 3.863568 3.450249 2.210286 1.093067 2.145021 11 H 3.332270 3.864059 3.456245 2.157084 1.092619 12 H 3.275559 4.508713 5.084100 4.519358 3.289786 13 H 3.981649 5.210581 5.800272 5.225102 4.000050 14 H 3.270128 4.502894 5.076919 4.511360 3.281398 15 H 3.980812 5.208160 5.792492 5.212678 3.986525 6 7 8 9 10 6 N 0.000000 7 H 4.026184 0.000000 8 H 2.113548 4.369903 0.000000 9 H 3.450238 2.582217 2.468610 0.000000 10 H 3.450119 2.582057 4.955285 4.386423 0.000000 11 H 2.113901 4.369773 4.209137 4.955566 2.468266 12 H 2.403465 6.137033 3.304750 5.287889 5.304282 13 H 3.159361 6.840199 3.913739 5.947350 5.970295 14 H 2.396127 6.129638 3.302651 5.283181 5.296123 15 H 3.152185 6.832023 3.920213 5.948218 5.955298 11 12 13 14 15 11 H 0.000000 12 H 3.330584 0.000000 13 H 3.947828 0.755911 0.000000 14 H 3.322828 2.815726 3.318664 0.000000 15 H 3.930805 3.318158 3.707883 0.756128 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1271907 3.2363256 2.1701171 Leave Link 202 at Sun Jun 1 21:16:32 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2542545506 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 21:16:33 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= 1173 LenP2D= 5978. 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 21:16:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:16:37 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. of initial guess= 0.7610 Leave Link 401 at Sun Jun 1 21:16:38 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560742662941 DIIS: error= 9.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560742662941 IErMin= 1 ErrMin= 9.32D-05 ErrMax= 9.32D-05 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=2.84D-04 OVMax= 4.09D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560743874403 Delta-E= -0.000001211462 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560743874403 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-01 0.106D+01 Coeff: -0.585D-01 0.106D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=6.99D-05 DE=-1.21D-06 OVMax= 6.77D-05 Cycle 3 Pass 1 IDiag 1: E= -250.560743882033 Delta-E= -0.000000007631 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560743882033 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.622D+00 0.429D+00 Coeff: -0.509D-01 0.622D+00 0.429D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.55D-05 DE=-7.63D-09 OVMax= 4.73D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560743896698 Delta-E= -0.000000014665 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560743896698 IErMin= 4 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.160D+00 0.195D+00 0.661D+00 Coeff: -0.159D-01 0.160D+00 0.195D+00 0.661D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.89D-07 MaxDP=1.18D-05 DE=-1.47D-08 OVMax= 2.04D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560743897059 Delta-E= -0.000000000361 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560743897059 IErMin= 5 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.232D-01 0.742D-01 0.465D+00 0.441D+00 Coeff: -0.373D-02 0.232D-01 0.742D-01 0.465D+00 0.441D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=6.16D-06 DE=-3.61D-10 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: E= -250.560743897436 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560743897436 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.193D-01 0.757D-03 0.107D+00 0.234D+00 0.676D+00 Coeff: 0.112D-02-0.193D-01 0.757D-03 0.107D+00 0.234D+00 0.676D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=2.49D-06 DE=-3.76D-10 OVMax= 6.86D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560743897476 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560743897476 IErMin= 7 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-03-0.111D-01-0.947D-02-0.269D-01 0.390D-01 0.258D+00 Coeff-Com: 0.750D+00 Coeff: 0.964D-03-0.111D-01-0.947D-02-0.269D-01 0.390D-01 0.258D+00 Coeff: 0.750D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.23D-06 DE=-4.04D-11 OVMax= 6.02D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560743897491 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560743897491 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-03 0.401D-02 0.263D-03-0.362D-01-0.525D-01-0.168D+00 Coeff-Com: 0.125D+00 0.113D+01 Coeff: -0.194D-03 0.401D-02 0.263D-03-0.362D-01-0.525D-01-0.168D+00 Coeff: 0.125D+00 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.84D-06 DE=-1.48D-11 OVMax= 6.74D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560743897500 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560743897500 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 8.67D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03 0.425D-02 0.301D-02-0.592D-02-0.313D-01-0.113D+00 Coeff-Com: -0.130D+00 0.372D+00 0.901D+00 Coeff: -0.311D-03 0.425D-02 0.301D-02-0.592D-02-0.313D-01-0.113D+00 Coeff: -0.130D+00 0.372D+00 0.901D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.17D-06 DE=-9.21D-12 OVMax= 4.30D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560743897501 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560743897501 IErMin=10 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 6.99D-13 BMatP= 8.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.878D-03 0.203D-02 0.121D-01 0.101D-02 0.110D-01 Coeff-Com: -0.138D+00-0.331D+00 0.625D+00 0.817D+00 Coeff: -0.109D-03 0.878D-03 0.203D-02 0.121D-01 0.101D-02 0.110D-01 Coeff: -0.138D+00-0.331D+00 0.625D+00 0.817D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=8.41D-07 DE=-1.19D-12 OVMax= 3.34D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560743897504 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560743897504 IErMin=11 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 6.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-04-0.134D-02-0.558D-03 0.988D-03 0.861D-02 0.396D-01 Coeff-Com: 0.477D-01-0.125D+00-0.205D+00-0.125D+00 0.136D+01 Coeff: 0.926D-04-0.134D-02-0.558D-03 0.988D-03 0.861D-02 0.396D-01 Coeff: 0.477D-01-0.125D+00-0.205D+00-0.125D+00 0.136D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=4.47D-07 DE=-2.73D-12 OVMax= 1.86D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560743897505 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560743897505 IErMin=12 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04-0.670D-03-0.443D-03-0.111D-02 0.275D-02 0.167D-01 Coeff-Com: 0.359D-01-0.136D-01-0.160D+00-0.181D+00 0.610D+00 0.691D+00 Coeff: 0.528D-04-0.670D-03-0.443D-03-0.111D-02 0.275D-02 0.167D-01 Coeff: 0.359D-01-0.136D-01-0.160D+00-0.181D+00 0.610D+00 0.691D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.16D-07 DE=-6.82D-13 OVMax= 4.33D-07 SCF Done: E(UB+HF-LYP) = -250.560743898 A.U. after 12 cycles Convg = 0.8354D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489579547168D+02 PE=-1.040648916225D+03 EE= 3.158759630601D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:17:03 2008, MaxMem= 62914560 cpu: 46.5 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:17:04 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 21:17:05 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 21:17:12 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.19041218D+00-2.95683995D-03 7.16735448D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090705 0.000033734 -0.000001366 2 6 0.000002399 -0.000029774 -0.000085427 3 6 -0.000034897 -0.000001506 0.000131698 4 6 0.000074866 -0.000023012 -0.000076550 5 6 0.000023542 0.000105489 0.000046379 6 7 -0.000060855 -0.000039249 0.000036197 7 1 0.000007123 -0.000000703 -0.000013136 8 1 -0.000028951 -0.000042695 0.000037987 9 1 -0.000005965 -0.000003890 0.000002708 10 1 0.000007881 0.000003191 0.000002778 11 1 0.000014746 -0.000012402 -0.000009206 12 1 0.000123789 -0.000248671 -0.000158278 13 1 -0.000093773 0.000193726 0.000128126 14 1 0.000138775 0.000286293 -0.000177778 15 1 -0.000077973 -0.000220531 0.000135867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286293 RMS 0.000099373 Leave Link 716 at Sun Jun 1 21:17:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081897 RMS 0.000025717 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 34 35 37 38 39 40 41 Trust test= 1.39D+00 RLast= 1.45D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00076 0.00170 0.00228 0.00231 0.00438 Eigenvalues --- 0.00855 0.01287 0.01486 0.01522 0.01701 Eigenvalues --- 0.01708 0.01822 0.01983 0.02370 0.02935 Eigenvalues --- 0.04513 0.04956 0.09959 0.11049 0.13522 Eigenvalues --- 0.14805 0.15180 0.15997 0.16120 0.20981 Eigenvalues --- 0.22596 0.31302 0.35146 0.35250 0.35254 Eigenvalues --- 0.35338 0.35682 0.38386 0.39056 0.40120 Eigenvalues --- 0.44138 0.45047 0.45602 0.690011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.78711079D-07. Quartic linear search produced a step of 0.65100. Iteration 1 RMS(Cart)= 0.00278427 RMS(Int)= 0.00007925 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62810 -0.00002 -0.00003 -0.00005 -0.00008 2.62802 R2 2.66247 0.00006 -0.00003 0.00013 0.00010 2.66257 R3 2.06478 0.00001 0.00001 0.00002 0.00003 2.06481 R4 6.18991 0.00002 0.00385 -0.00389 -0.00004 6.18987 R5 2.73147 0.00008 0.00012 0.00016 0.00028 2.73174 R6 2.06556 0.00001 0.00004 0.00002 0.00006 2.06562 R7 2.73124 0.00008 0.00016 0.00018 0.00034 2.73158 R8 2.05607 -0.00001 -0.00007 -0.00003 -0.00011 2.05596 R9 2.62818 -0.00003 -0.00003 -0.00006 -0.00009 2.62808 R10 2.06560 0.00001 0.00004 0.00002 0.00005 2.06565 R11 2.66255 0.00008 -0.00005 0.00011 0.00006 2.66261 R12 2.06475 0.00001 0.00002 0.00002 0.00004 2.06479 R13 6.20094 -0.00002 0.00275 -0.00368 -0.00093 6.20002 R14 4.54189 -0.00002 0.00207 -0.00017 0.00190 4.54379 R15 4.52802 0.00003 0.00339 0.00182 0.00522 4.53324 R16 1.42847 0.00000 -0.00017 0.00002 -0.00015 1.42832 R17 1.42888 -0.00002 -0.00019 -0.00005 -0.00025 1.42863 A1 2.18407 -0.00002 0.00001 -0.00009 -0.00008 2.18399 A2 2.09664 -0.00002 -0.00015 -0.00001 -0.00016 2.09648 A3 2.00247 0.00004 0.00014 0.00010 0.00024 2.00271 A4 1.43038 0.00006 0.00159 -0.00162 -0.00002 1.43036 A5 2.10430 0.00003 0.00008 0.00008 0.00016 2.10446 A6 2.07641 -0.00002 -0.00001 -0.00003 -0.00004 2.07637 A7 2.10248 -0.00001 -0.00007 -0.00005 -0.00012 2.10236 A8 2.01160 -0.00002 -0.00017 -0.00008 -0.00025 2.01135 A9 2.13578 0.00001 0.00009 0.00005 0.00013 2.13591 A10 2.13581 0.00001 0.00008 0.00004 0.00011 2.13592 A11 2.10458 0.00001 0.00006 0.00006 0.00012 2.10471 A12 2.10239 0.00000 -0.00009 -0.00004 -0.00013 2.10226 A13 2.07621 -0.00001 0.00003 -0.00002 0.00001 2.07622 A14 2.18378 -0.00001 0.00002 -0.00006 -0.00004 2.18373 A15 2.09644 0.00000 -0.00018 0.00004 -0.00015 2.09629 A16 2.00297 0.00001 0.00016 0.00003 0.00019 2.00316 A17 1.44211 -0.00003 0.00082 -0.00233 -0.00151 1.44060 A18 1.97804 0.00002 0.00000 0.00009 0.00008 1.97813 A19 2.02581 0.00004 -0.00113 0.00313 0.00200 2.02781 A20 2.03973 -0.00003 -0.00180 0.00246 0.00066 2.04040 A21 1.25385 0.00003 0.00279 -0.00055 0.00225 1.25610 A22 2.73730 -0.00004 -0.00127 -0.00178 -0.00306 2.73425 A23 3.13429 -0.00003 -0.00176 -0.00106 -0.00282 3.13147 A24 2.73262 0.00002 -0.00076 -0.00141 -0.00217 2.73045 A25 3.12606 0.00005 -0.00091 -0.00049 -0.00141 3.12465 A26 2.69141 0.00000 -0.00008 -0.00002 -0.00010 2.69131 A27 2.69525 -0.00002 -0.00093 -0.00069 -0.00162 2.69363 D1 -0.00019 0.00000 0.00037 -0.00006 0.00031 0.00012 D2 3.14137 0.00001 0.00020 -0.00001 0.00019 3.14157 D3 -3.14043 -0.00002 -0.00058 -0.00018 -0.00076 -3.14119 D4 0.00113 -0.00001 -0.00075 -0.00013 -0.00088 0.00026 D5 -2.12975 -0.00001 0.00088 -0.00384 -0.00295 -2.13270 D6 0.63385 -0.00001 0.00008 -0.00338 -0.00330 0.63055 D7 0.00014 -0.00001 -0.00005 0.00001 -0.00004 0.00010 D8 2.42979 -0.00003 -0.00177 -0.00124 -0.00300 2.42679 D9 3.14044 0.00001 0.00085 0.00012 0.00098 3.14142 D10 -0.71309 -0.00002 -0.00086 -0.00113 -0.00198 -0.71508 D11 0.64090 0.00001 0.00196 -0.00105 0.00089 0.64179 D12 0.00028 0.00000 -0.00035 0.00000 -0.00034 -0.00007 D13 -3.14078 0.00000 -0.00009 0.00006 -0.00002 -3.14080 D14 -3.14128 -0.00001 -0.00018 -0.00005 -0.00023 -3.14151 D15 0.00085 0.00000 0.00008 0.00001 0.00009 0.00094 D16 -0.00035 0.00001 0.00005 0.00010 0.00015 -0.00020 D17 3.14150 0.00000 0.00030 0.00002 0.00031 -3.14137 D18 3.14071 0.00000 -0.00021 0.00004 -0.00018 3.14053 D19 -0.00063 0.00000 0.00003 -0.00004 -0.00001 -0.00064 D20 0.00034 -0.00002 0.00028 -0.00016 0.00012 0.00046 D21 3.14101 0.00000 -0.00032 -0.00002 -0.00034 3.14067 D22 -3.14150 -0.00001 0.00003 -0.00008 -0.00005 -3.14155 D23 -0.00083 0.00000 -0.00056 0.00006 -0.00050 -0.00133 D24 -2.12483 0.00000 0.00136 -0.00363 -0.00226 -2.12709 D25 0.63810 0.00000 0.00006 -0.00345 -0.00339 0.63471 D26 -0.00022 0.00002 -0.00027 0.00010 -0.00018 -0.00039 D27 2.42394 0.00000 -0.00064 -0.00038 -0.00102 2.42292 D28 -3.14093 0.00001 0.00029 -0.00004 0.00026 -3.14067 D29 -0.71677 -0.00001 -0.00007 -0.00052 -0.00059 -0.71736 D30 0.64631 -0.00001 0.00192 -0.00109 0.00082 0.64713 D31 -2.39003 -0.00003 -0.00105 -0.00142 -0.00248 -2.39251 D32 1.94854 0.00003 -0.00227 0.00273 0.00046 1.94900 D33 -2.40559 0.00000 0.00065 -0.00069 -0.00003 -2.40563 D34 1.94612 0.00000 -0.00191 0.00250 0.00059 1.94671 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.013653 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-4.312768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:17:14 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 0.639611 -0.529090 -0.495257 2 6 0 0.309852 -0.556965 0.855482 3 6 0 1.211520 -0.009685 1.844003 4 6 0 2.437993 0.546509 1.318789 5 6 0 2.691955 0.534716 -0.048498 6 7 0 1.828177 0.007382 -1.028837 7 1 0 0.983569 -0.016682 2.907801 8 1 0 -0.047679 -0.944554 -1.236139 9 1 0 -0.642566 -0.999308 1.158881 10 1 0 3.180982 0.982951 1.991354 11 1 0 3.621285 0.958083 -0.437039 12 1 0 1.592401 1.267720 -3.062904 13 1 0 1.510733 1.662669 -3.702144 14 1 0 2.852431 -1.244040 -2.800701 15 1 0 3.186688 -1.636322 -3.353802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390689 0.000000 3 C 2.463533 1.445577 0.000000 4 C 2.771615 2.441576 1.445489 0.000000 5 C 2.354441 2.771888 2.463660 1.390722 0.000000 6 N 1.408970 2.484845 2.938326 2.484729 1.408992 7 H 3.458565 2.226615 1.087970 2.226542 3.458659 8 H 1.092651 2.157066 3.456419 3.863870 3.332316 9 H 2.145054 1.093077 2.210516 3.450357 3.863939 10 H 3.863686 3.450353 2.210389 1.093096 2.145007 11 H 3.332484 3.864139 3.456400 2.156967 1.092638 12 H 3.275537 4.508675 5.084738 4.520442 3.291346 13 H 3.980802 5.209688 5.800521 5.226413 4.002087 14 H 3.274568 4.506047 5.078336 4.510879 3.280907 15 H 3.985580 5.211456 5.793480 5.211373 3.985374 6 7 8 9 10 6 N 0.000000 7 H 4.026296 0.000000 8 H 2.113763 4.369973 0.000000 9 H 3.450232 2.582362 2.468402 0.000000 10 H 3.450126 2.582201 4.955426 4.386557 0.000000 11 H 2.114070 4.369859 4.209500 4.955680 2.468113 12 H 2.404469 6.137563 3.304707 5.287528 5.305676 13 H 3.160272 6.840285 3.912473 5.945787 5.972242 14 H 2.398887 6.130747 3.308804 5.287077 5.294453 15 H 3.154803 6.832616 3.927362 5.952586 5.952421 11 12 13 14 15 11 H 0.000000 12 H 3.332778 0.000000 13 H 3.951174 0.755833 0.000000 14 H 3.320750 2.822297 3.325915 0.000000 15 H 3.927762 3.325633 3.716653 0.755998 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1240763 3.2355201 2.1701454 Leave Link 202 at Sun Jun 1 21:17:16 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2382037785 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 21:17:17 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= 1173 LenP2D= 5978. 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 21:17:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:17:20 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. of initial guess= 0.7610 Leave Link 401 at Sun Jun 1 21:17:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560741902620 DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560741902620 IErMin= 1 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.66D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=2.90D-04 OVMax= 6.00D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560744428880 Delta-E= -0.000002526259 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560744428880 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 3.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-01 0.108D+01 Coeff: -0.753D-01 0.108D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=8.39D-05 DE=-2.53D-06 OVMax= 1.01D-04 Cycle 3 Pass 1 IDiag 1: E= -250.560744445831 Delta-E= -0.000000016952 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560744445831 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-01 0.650D+00 0.409D+00 Coeff: -0.592D-01 0.650D+00 0.409D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=6.04D-05 DE=-1.70D-08 OVMax= 6.84D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560744473215 Delta-E= -0.000000027384 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560744473215 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.177D+00 0.187D+00 0.654D+00 Coeff: -0.181D-01 0.177D+00 0.187D+00 0.654D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.38D-05 DE=-2.74D-08 OVMax= 2.72D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560744473657 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560744473657 IErMin= 5 ErrMin= 5.48D-06 ErrMax= 5.48D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02-0.373D-02 0.525D-01 0.489D+00 0.463D+00 Coeff: -0.107D-02-0.373D-02 0.525D-01 0.489D+00 0.463D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=9.57D-06 DE=-4.42D-10 OVMax= 1.99D-05 Cycle 6 Pass 1 IDiag 1: E= -250.560744474450 Delta-E= -0.000000000793 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560744474450 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 9.87D-11 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.259D-01-0.189D-02 0.122D+00 0.209D+00 0.695D+00 Coeff: 0.196D-02-0.259D-01-0.189D-02 0.122D+00 0.209D+00 0.695D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=2.67D-06 DE=-7.93D-10 OVMax= 6.74D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560744474497 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560744474497 IErMin= 7 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 9.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.974D-02-0.679D-02-0.183D-01 0.272D-01 0.274D+00 Coeff-Com: 0.733D+00 Coeff: 0.889D-03-0.974D-02-0.679D-02-0.183D-01 0.272D-01 0.274D+00 Coeff: 0.733D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.15D-06 DE=-4.65D-11 OVMax= 5.76D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560744474510 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560744474510 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.390D-02 0.552D-03-0.314D-01-0.371D-01-0.107D+00 Coeff-Com: 0.147D+00 0.102D+01 Coeff: -0.268D-03 0.390D-02 0.552D-03-0.314D-01-0.371D-01-0.107D+00 Coeff: 0.147D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.52D-06 DE=-1.39D-11 OVMax= 5.83D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560744474517 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560744474517 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03 0.399D-02 0.237D-02-0.776D-02-0.231D-01-0.105D+00 Coeff-Com: -0.110D+00 0.360D+00 0.880D+00 Coeff: -0.327D-03 0.399D-02 0.237D-02-0.776D-02-0.231D-01-0.105D+00 Coeff: -0.110D+00 0.360D+00 0.880D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=1.21D-06 DE=-6.14D-12 OVMax= 4.33D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560744474518 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560744474518 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 8.15D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-04 0.736D-04 0.130D-02 0.129D-01 0.550D-02 0.561D-02 Coeff-Com: -0.137D+00-0.450D+00 0.598D+00 0.964D+00 Coeff: -0.358D-04 0.736D-04 0.130D-02 0.129D-01 0.550D-02 0.561D-02 Coeff: -0.137D+00-0.450D+00 0.598D+00 0.964D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.15D-08 MaxDP=1.12D-06 DE=-1.42D-12 OVMax= 4.29D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560744474523 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560744474523 IErMin=11 ErrMin= 2.95D-08 ErrMax= 2.95D-08 EMaxC= 1.00D-01 BMatC= 5.90D-14 BMatP= 8.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.749D-04-0.993D-03-0.252D-03 0.261D-02 0.571D-02 0.287D-01 Coeff-Com: 0.226D-01-0.143D+00-0.100D+00-0.760D-02 0.119D+01 Coeff: 0.749D-04-0.993D-03-0.252D-03 0.261D-02 0.571D-02 0.287D-01 Coeff: 0.226D-01-0.143D+00-0.100D+00-0.760D-02 0.119D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=4.14D-07 DE=-4.89D-12 OVMax= 1.84D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560744474522 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.560744474523 IErMin=12 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 5.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.357D-03-0.220D-03-0.525D-03 0.716D-03 0.106D-01 Coeff-Com: 0.237D-01-0.675D-03-0.961D-01-0.140D+00 0.444D+00 0.759D+00 Coeff: 0.303D-04-0.357D-03-0.220D-03-0.525D-03 0.716D-03 0.106D-01 Coeff: 0.237D-01-0.675D-03-0.961D-01-0.140D+00 0.444D+00 0.759D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=1.11D-07 DE= 7.96D-13 OVMax= 4.22D-07 SCF Done: E(UB+HF-LYP) = -250.560744475 A.U. after 12 cycles Convg = 0.8129D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489571690317D+02 PE=-1.040616479323D+03 EE= 3.158603620386D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:17:46 2008, MaxMem= 62914560 cpu: 46.4 (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= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:17:47 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 21:17:48 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 21:18:01 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18881348D+00-3.86665670D-03 7.15639920D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001169 -0.000002066 -0.000000672 2 6 0.000000543 0.000011390 0.000050475 3 6 0.000018937 -0.000001712 -0.000072127 4 6 0.000003208 -0.000060012 0.000050431 5 6 -0.000040756 0.000116441 0.000017072 6 7 -0.000049319 -0.000040282 0.000010726 7 1 -0.000000385 -0.000000246 0.000016672 8 1 -0.000016105 -0.000000472 0.000021498 9 1 0.000006791 -0.000001277 -0.000001908 10 1 -0.000001126 0.000003941 -0.000008860 11 1 0.000003130 -0.000037663 -0.000025728 12 1 0.000102592 -0.000281372 -0.000120687 13 1 -0.000076425 0.000215685 0.000094880 14 1 0.000110383 0.000316699 -0.000133375 15 1 -0.000062637 -0.000239054 0.000101602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316699 RMS 0.000094823 Leave Link 716 at Sun Jun 1 21:18:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048520 RMS 0.000016877 Search for a local minimum. Step number 42 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 Trust test= 1.34D+00 RLast= 1.15D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00067 0.00185 0.00224 0.00234 0.00382 Eigenvalues --- 0.00839 0.01278 0.01372 0.01509 0.01705 Eigenvalues --- 0.01751 0.01862 0.01983 0.02356 0.02991 Eigenvalues --- 0.03951 0.04823 0.09869 0.11130 0.13659 Eigenvalues --- 0.14579 0.15180 0.15999 0.16380 0.20966 Eigenvalues --- 0.22790 0.32566 0.35146 0.35251 0.35287 Eigenvalues --- 0.35560 0.35689 0.38382 0.39656 0.40125 Eigenvalues --- 0.44135 0.45067 0.45588 0.735761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.14345050D-07. Quartic linear search produced a step of 0.50439. Iteration 1 RMS(Cart)= 0.00285863 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00002 -0.00004 0.00001 -0.00003 2.62799 R2 2.66257 0.00001 0.00005 0.00009 0.00014 2.66271 R3 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R4 6.18987 0.00002 -0.00002 -0.00288 -0.00290 6.18697 R5 2.73174 -0.00003 0.00014 -0.00008 0.00006 2.73180 R6 2.06562 -0.00001 0.00003 -0.00001 0.00002 2.06564 R7 2.73158 -0.00003 0.00017 -0.00008 0.00009 2.73167 R8 2.05596 0.00002 -0.00005 0.00002 -0.00003 2.05593 R9 2.62808 0.00001 -0.00005 0.00000 -0.00005 2.62804 R10 2.06565 -0.00001 0.00003 -0.00001 0.00002 2.06567 R11 2.66261 0.00003 0.00003 0.00009 0.00013 2.66274 R12 2.06479 0.00000 0.00002 0.00000 0.00002 2.06480 R13 6.20002 -0.00002 -0.00047 -0.00289 -0.00336 6.19665 R14 4.54379 -0.00003 0.00096 -0.00163 -0.00067 4.54312 R15 4.53324 0.00001 0.00263 -0.00001 0.00263 4.53587 R16 1.42832 0.00004 -0.00007 0.00008 0.00001 1.42833 R17 1.42863 0.00002 -0.00012 0.00003 -0.00010 1.42853 A1 2.18399 0.00000 -0.00004 0.00008 0.00004 2.18403 A2 2.09648 -0.00001 -0.00008 -0.00005 -0.00012 2.09636 A3 2.00271 0.00001 0.00012 -0.00004 0.00008 2.00279 A4 1.43036 0.00003 -0.00001 -0.00037 -0.00038 1.42998 A5 2.10446 0.00000 0.00008 0.00001 0.00009 2.10455 A6 2.07637 0.00000 -0.00002 -0.00001 -0.00003 2.07634 A7 2.10236 0.00000 -0.00006 0.00000 -0.00006 2.10230 A8 2.01135 0.00002 -0.00013 0.00001 -0.00012 2.01124 A9 2.13591 -0.00001 0.00007 0.00000 0.00006 2.13597 A10 2.13592 -0.00001 0.00006 -0.00001 0.00005 2.13597 A11 2.10471 -0.00001 0.00006 -0.00001 0.00005 2.10476 A12 2.10226 0.00001 -0.00007 0.00002 -0.00005 2.10221 A13 2.07622 0.00000 0.00001 -0.00001 0.00000 2.07622 A14 2.18373 0.00001 -0.00002 0.00011 0.00009 2.18382 A15 2.09629 0.00001 -0.00007 0.00002 -0.00005 2.09624 A16 2.00316 -0.00002 0.00009 -0.00013 -0.00003 2.00313 A17 1.44060 -0.00004 -0.00076 -0.00096 -0.00172 1.43888 A18 1.97813 -0.00002 0.00004 -0.00019 -0.00015 1.97798 A19 2.02781 0.00005 0.00101 0.00114 0.00215 2.02996 A20 2.04040 -0.00001 0.00033 0.00055 0.00088 2.04128 A21 1.25610 0.00000 0.00113 0.00156 0.00269 1.25879 A22 2.73425 -0.00002 -0.00154 -0.00062 -0.00216 2.73209 A23 3.13147 -0.00003 -0.00142 -0.00024 -0.00166 3.12980 A24 2.73045 0.00003 -0.00110 -0.00033 -0.00143 2.72902 A25 3.12465 0.00004 -0.00071 0.00023 -0.00049 3.12417 A26 2.69131 0.00000 -0.00005 -0.00065 -0.00070 2.69062 A27 2.69363 -0.00002 -0.00082 -0.00125 -0.00207 2.69156 D1 0.00012 -0.00001 0.00016 -0.00028 -0.00012 -0.00001 D2 3.14157 0.00000 0.00010 -0.00018 -0.00008 3.14149 D3 -3.14119 0.00000 -0.00038 0.00011 -0.00028 -3.14147 D4 0.00026 0.00000 -0.00044 0.00021 -0.00023 0.00003 D5 -2.13270 0.00000 -0.00149 -0.00040 -0.00189 -2.13458 D6 0.63055 0.00000 -0.00167 -0.00061 -0.00227 0.62827 D7 0.00010 -0.00001 -0.00002 0.00009 0.00006 0.00016 D8 2.42679 -0.00002 -0.00151 -0.00156 -0.00307 2.42371 D9 3.14142 -0.00001 0.00049 -0.00029 0.00021 -3.14155 D10 -0.71508 -0.00002 -0.00100 -0.00193 -0.00293 -0.71801 D11 0.64179 0.00000 0.00045 0.00009 0.00053 0.64231 D12 -0.00007 0.00001 -0.00017 0.00016 -0.00002 -0.00009 D13 -3.14080 0.00001 -0.00001 0.00013 0.00012 -3.14068 D14 -3.14151 0.00000 -0.00012 0.00005 -0.00006 -3.14158 D15 0.00094 0.00000 0.00005 0.00003 0.00008 0.00102 D16 -0.00020 0.00001 0.00007 0.00014 0.00021 0.00001 D17 -3.14137 0.00000 0.00016 -0.00001 0.00015 -3.14122 D18 3.14053 0.00001 -0.00009 0.00016 0.00007 3.14060 D19 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D20 0.00046 -0.00002 0.00006 -0.00035 -0.00029 0.00017 D21 3.14067 0.00000 -0.00017 0.00018 0.00000 3.14068 D22 -3.14155 -0.00001 -0.00002 -0.00021 -0.00023 3.14141 D23 -0.00133 0.00001 -0.00025 0.00032 0.00006 -0.00127 D24 -2.12709 0.00000 -0.00114 -0.00009 -0.00124 -2.12833 D25 0.63471 0.00001 -0.00171 -0.00057 -0.00228 0.63243 D26 -0.00039 0.00002 -0.00009 0.00023 0.00015 -0.00025 D27 2.42292 0.00001 -0.00052 -0.00070 -0.00122 2.42170 D28 -3.14067 0.00000 0.00013 -0.00027 -0.00013 -3.14081 D29 -0.71736 -0.00001 -0.00030 -0.00120 -0.00150 -0.71886 D30 0.64713 -0.00001 0.00041 0.00028 0.00069 0.64782 D31 -2.39251 -0.00001 -0.00125 0.00024 -0.00100 -2.39351 D32 1.94900 0.00002 0.00023 0.00159 0.00182 1.95083 D33 -2.40563 0.00001 -0.00002 0.00118 0.00117 -2.40446 D34 1.94671 -0.00001 0.00030 0.00166 0.00195 1.94866 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013072 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-2.303724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:18:03 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 0.638359 -0.527760 -0.495659 2 6 0 0.309078 -0.555633 0.855180 3 6 0 1.211705 -0.009730 1.843631 4 6 0 2.438681 0.545147 1.318061 5 6 0 2.692032 0.533665 -0.049317 6 7 0 1.827343 0.007595 -1.029628 7 1 0 0.984179 -0.016874 2.907500 8 1 0 -0.049678 -0.942462 -1.236284 9 1 0 -0.643748 -0.996981 1.158786 10 1 0 3.182499 0.980384 1.990507 11 1 0 3.621758 0.956041 -0.438013 12 1 0 1.588763 1.268757 -3.062437 13 1 0 1.504963 1.663811 -3.701342 14 1 0 2.857414 -1.245110 -2.799097 15 1 0 3.193606 -1.637466 -3.350900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390672 0.000000 3 C 2.463606 1.445608 0.000000 4 C 2.771619 2.441554 1.445538 0.000000 5 C 2.354447 2.771851 2.463716 1.390698 0.000000 6 N 1.409046 2.484926 2.938525 2.484823 1.409060 7 H 3.458625 2.226666 1.087951 2.226603 3.458703 8 H 1.092657 2.156980 3.456436 3.863883 3.332389 9 H 2.145030 1.093088 2.210517 3.450348 3.863913 10 H 3.863698 3.450342 2.210412 1.093105 2.144993 11 H 3.332516 3.864112 3.456438 2.156920 1.092647 12 H 3.274002 4.507074 5.083915 4.520479 3.291877 13 H 3.978742 5.207491 5.799436 5.226628 4.002955 14 H 3.277899 4.508119 5.078331 4.509030 3.279129 15 H 3.989128 5.213634 5.793151 5.208926 3.983195 6 7 8 9 10 6 N 0.000000 7 H 4.026476 0.000000 8 H 2.113888 4.369957 0.000000 9 H 3.450308 2.582394 2.468249 0.000000 10 H 3.450215 2.582249 4.955449 4.386558 0.000000 11 H 2.114116 4.369880 4.209632 4.955664 2.468046 12 H 2.404113 6.136653 3.302849 5.285489 5.306165 13 H 3.159910 6.839058 3.909741 5.942863 5.973135 14 H 2.400278 6.130483 3.314388 5.290042 5.291390 15 H 3.156137 6.831944 3.933641 5.955903 5.948436 11 12 13 14 15 11 H 0.000000 12 H 3.334436 0.000000 13 H 3.953615 0.755837 0.000000 14 H 3.317229 2.828135 3.332415 0.000000 15 H 3.923583 3.332396 3.724615 0.755946 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1216584 3.2355037 2.1705529 Leave Link 202 at Sun Jun 1 21:18:05 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2327233329 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 21:18:06 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= 5978. 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 21:18:08 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:18:11 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:18:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560742290626 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560742290626 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 3.50D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=2.85D-04 OVMax= 6.28D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560744768740 Delta-E= -0.000002478114 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560744768740 IErMin= 2 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-01 0.109D+01 Coeff: -0.919D-01 0.109D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=8.42D-05 DE=-2.48D-06 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -250.560744796199 Delta-E= -0.000000027459 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560744796199 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01 0.646D+00 0.415D+00 Coeff: -0.608D-01 0.646D+00 0.415D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=4.38D-05 DE=-2.75D-08 OVMax= 6.02D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560744808174 Delta-E= -0.000000011975 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560744808174 IErMin= 4 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.120D+00 0.234D+00 0.659D+00 Coeff: -0.130D-01 0.120D+00 0.234D+00 0.659D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.40D-05 DE=-1.20D-08 OVMax= 3.16D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560744809049 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560744809049 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 4.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.280D-01 0.913D-01 0.473D+00 0.462D+00 Coeff: 0.139D-02-0.280D-01 0.913D-01 0.473D+00 0.462D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=6.86D-06 DE=-8.75D-10 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: E= -250.560744809610 Delta-E= -0.000000000561 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560744809610 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.230D-01 0.650D-02 0.101D+00 0.145D+00 0.769D+00 Coeff: 0.184D-02-0.230D-01 0.650D-02 0.101D+00 0.145D+00 0.769D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.50D-06 DE=-5.61D-10 OVMax= 5.14D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560744809626 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560744809626 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.668D-02-0.633D-02-0.850D-02 0.444D-02 0.350D+00 Coeff-Com: 0.667D+00 Coeff: 0.609D-03-0.668D-02-0.633D-02-0.850D-02 0.444D-02 0.350D+00 Coeff: 0.667D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=1.01D-06 DE=-1.64D-11 OVMax= 3.27D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560744809634 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560744809634 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 8.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.224D-02-0.144D-02-0.208D-01-0.305D-01-0.269D-01 Coeff-Com: 0.183D+00 0.894D+00 Coeff: -0.155D-03 0.224D-02-0.144D-02-0.208D-01-0.305D-01-0.269D-01 Coeff: 0.183D+00 0.894D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=9.34D-07 DE=-7.56D-12 OVMax= 3.30D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560744809636 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560744809636 IErMin= 9 ErrMin= 9.49D-08 ErrMax= 9.49D-08 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-03 0.262D-02 0.145D-02-0.704D-02-0.196D-01-0.860D-01 Coeff-Com: -0.805D-01 0.350D+00 0.839D+00 Coeff: -0.215D-03 0.262D-02 0.145D-02-0.704D-02-0.196D-01-0.860D-01 Coeff: -0.805D-01 0.350D+00 0.839D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=6.00D-07 DE=-2.10D-12 OVMax= 2.75D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560744809637 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560744809637 IErMin=10 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 6.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.343D-03 0.219D-02 0.109D-01 0.687D-02-0.834D-02 Coeff-Com: -0.157D+00-0.529D+00 0.502D+00 0.117D+01 Coeff: 0.598D-05-0.343D-03 0.219D-02 0.109D-01 0.687D-02-0.834D-02 Coeff: -0.157D+00-0.529D+00 0.502D+00 0.117D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=8.41D-07 DE=-1.36D-12 OVMax= 3.61D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560744809637 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.560744809637 IErMin=11 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 3.12D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-04-0.882D-03 0.250D-03 0.390D-02 0.650D-02 0.282D-01 Coeff-Com: -0.105D-02-0.228D+00-0.989D-01 0.163D+00 0.113D+01 Coeff: 0.649D-04-0.882D-03 0.250D-03 0.390D-02 0.650D-02 0.282D-01 Coeff: -0.105D-02-0.228D+00-0.989D-01 0.163D+00 0.113D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=3.61D-07 DE= 0.00D+00 OVMax= 1.61D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560744809639 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.96D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560744809639 IErMin=12 ErrMin= 3.96D-09 ErrMax= 3.96D-09 EMaxC= 1.00D-01 BMatC= 4.34D-15 BMatP= 3.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.370D-03 0.105D-04 0.113D-02 0.252D-02 0.130D-01 Coeff-Com: 0.787D-02-0.753D-01-0.668D-01 0.444D-02 0.507D+00 0.606D+00 Coeff: 0.282D-04-0.370D-03 0.105D-04 0.113D-02 0.252D-02 0.130D-01 Coeff: 0.787D-02-0.753D-01-0.668D-01 0.444D-02 0.507D+00 0.606D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.38D-09 MaxDP=3.24D-08 DE=-1.42D-12 OVMax= 1.21D-07 SCF Done: E(UB+HF-LYP) = -250.560744810 A.U. after 12 cycles Convg = 0.2381D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489567810991D+02 PE=-1.040605301838D+03 EE= 3.158550525963D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:18:43 2008, MaxMem= 62914560 cpu: 52.2 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:18:44 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 21:18:45 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 21:18:52 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18774335D+00-4.55341366D-03 7.16087575D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031676 0.000000969 -0.000029464 2 6 0.000003912 0.000016947 0.000099148 3 6 0.000037803 -0.000002291 -0.000139212 4 6 -0.000029177 -0.000058584 0.000093002 5 6 -0.000040008 0.000091490 -0.000028763 6 7 -0.000059578 -0.000040517 0.000071122 7 1 -0.000003150 -0.000000007 0.000025776 8 1 -0.000007546 0.000011838 0.000011747 9 1 0.000011212 -0.000002193 -0.000005204 10 1 -0.000003786 0.000005481 -0.000014011 11 1 -0.000002775 -0.000036498 -0.000026775 12 1 0.000092536 -0.000289251 -0.000118732 13 1 -0.000066265 0.000218379 0.000090464 14 1 0.000088383 0.000324941 -0.000122171 15 1 -0.000053238 -0.000240702 0.000093076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324941 RMS 0.000098276 Leave Link 716 at Sun Jun 1 21:18:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068128 RMS 0.000018827 Search for a local minimum. Step number 43 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 Trust test= 1.45D+00 RLast= 1.03D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00068 0.00177 0.00208 0.00234 0.00444 Eigenvalues --- 0.00813 0.01093 0.01301 0.01513 0.01705 Eigenvalues --- 0.01769 0.01901 0.01983 0.02317 0.02862 Eigenvalues --- 0.03049 0.04801 0.09517 0.11143 0.13398 Eigenvalues --- 0.14363 0.15170 0.15999 0.16490 0.20964 Eigenvalues --- 0.22903 0.32245 0.35146 0.35251 0.35288 Eigenvalues --- 0.35651 0.35690 0.38383 0.39196 0.40121 Eigenvalues --- 0.44135 0.45036 0.45589 0.784341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.74654677D-07. Quartic linear search produced a step of 0.83530. Iteration 1 RMS(Cart)= 0.00277896 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.00003 -0.00003 -0.00001 -0.00004 2.62795 R2 2.66271 -0.00002 0.00012 0.00004 0.00016 2.66287 R3 2.06482 -0.00001 0.00001 0.00000 0.00001 2.06484 R4 6.18697 0.00001 -0.00242 -0.00009 -0.00252 6.18445 R5 2.73180 -0.00006 0.00005 0.00004 0.00009 2.73190 R6 2.06564 -0.00001 0.00002 0.00000 0.00002 2.06565 R7 2.73167 -0.00007 0.00008 0.00004 0.00012 2.73180 R8 2.05593 0.00003 -0.00003 0.00000 -0.00003 2.05590 R9 2.62804 0.00002 -0.00004 -0.00002 -0.00006 2.62798 R10 2.06567 -0.00001 0.00001 0.00000 0.00001 2.06568 R11 2.66274 0.00000 0.00011 0.00006 0.00017 2.66290 R12 2.06480 -0.00001 0.00001 0.00000 0.00002 2.06482 R13 6.19665 -0.00002 -0.00281 -0.00152 -0.00433 6.19232 R14 4.54312 -0.00002 -0.00056 -0.00080 -0.00136 4.54176 R15 4.53587 0.00001 0.00220 0.00044 0.00264 4.53851 R16 1.42833 0.00004 0.00001 0.00004 0.00005 1.42837 R17 1.42853 0.00003 -0.00008 0.00000 -0.00008 1.42845 A1 2.18403 0.00000 0.00004 -0.00009 -0.00005 2.18398 A2 2.09636 0.00000 -0.00010 0.00008 -0.00003 2.09633 A3 2.00279 0.00000 0.00007 0.00001 0.00008 2.00287 A4 1.42998 0.00002 -0.00032 -0.00028 -0.00060 1.42938 A5 2.10455 -0.00001 0.00007 0.00003 0.00010 2.10464 A6 2.07634 0.00000 -0.00002 -0.00001 -0.00004 2.07631 A7 2.10230 0.00001 -0.00005 -0.00001 -0.00006 2.10224 A8 2.01124 0.00004 -0.00010 0.00001 -0.00008 2.01116 A9 2.13597 -0.00002 0.00005 -0.00001 0.00004 2.13602 A10 2.13597 -0.00002 0.00004 0.00000 0.00004 2.13601 A11 2.10476 -0.00002 0.00004 0.00001 0.00005 2.10481 A12 2.10221 0.00001 -0.00004 0.00000 -0.00004 2.10217 A13 2.07622 0.00000 0.00000 -0.00001 -0.00001 2.07621 A14 2.18382 0.00000 0.00007 -0.00008 0.00000 2.18381 A15 2.09624 0.00002 -0.00005 0.00013 0.00008 2.09632 A16 2.00313 -0.00002 -0.00003 -0.00005 -0.00008 2.00305 A17 1.43888 -0.00004 -0.00144 -0.00113 -0.00257 1.43631 A18 1.97798 -0.00001 -0.00012 0.00011 -0.00002 1.97796 A19 2.02996 0.00003 0.00180 0.00142 0.00321 2.03317 A20 2.04128 -0.00002 0.00074 0.00032 0.00106 2.04234 A21 1.25879 -0.00001 0.00225 -0.00155 0.00070 1.25949 A22 2.73209 -0.00001 -0.00180 -0.00003 -0.00184 2.73025 A23 3.12980 -0.00002 -0.00139 -0.00009 -0.00148 3.12832 A24 2.72902 0.00003 -0.00120 0.00043 -0.00077 2.72825 A25 3.12417 0.00003 -0.00041 0.00078 0.00037 3.12453 A26 2.69062 0.00000 -0.00058 0.00074 0.00016 2.69077 A27 2.69156 -0.00001 -0.00173 -0.00010 -0.00182 2.68973 D1 -0.00001 0.00000 -0.00010 -0.00007 -0.00018 -0.00018 D2 3.14149 0.00000 -0.00007 0.00003 -0.00004 3.14144 D3 -3.14147 0.00000 -0.00023 0.00008 -0.00015 3.14157 D4 0.00003 0.00001 -0.00019 0.00018 -0.00002 0.00001 D5 -2.13458 0.00000 -0.00158 -0.00130 -0.00287 -2.13746 D6 0.62827 0.00000 -0.00190 -0.00057 -0.00246 0.62581 D7 0.00016 -0.00001 0.00005 -0.00008 -0.00002 0.00014 D8 2.42371 -0.00001 -0.00257 -0.00007 -0.00264 2.42107 D9 -3.14155 -0.00001 0.00018 -0.00022 -0.00005 3.14158 D10 -0.71801 -0.00001 -0.00245 -0.00022 -0.00266 -0.72067 D11 0.64231 0.00000 0.00044 -0.00107 -0.00064 0.64167 D12 -0.00009 0.00001 -0.00001 0.00012 0.00010 0.00002 D13 -3.14068 0.00000 0.00010 0.00003 0.00013 -3.14055 D14 -3.14158 0.00000 -0.00005 0.00002 -0.00003 3.14158 D15 0.00102 0.00000 0.00006 -0.00007 -0.00001 0.00101 D16 0.00001 0.00000 0.00018 -0.00001 0.00016 0.00017 D17 -3.14122 0.00000 0.00012 -0.00017 -0.00004 -3.14127 D18 3.14060 0.00000 0.00006 0.00007 0.00013 3.14073 D19 -0.00063 0.00000 0.00001 -0.00008 -0.00007 -0.00070 D20 0.00017 -0.00001 -0.00024 -0.00015 -0.00039 -0.00022 D21 3.14068 0.00001 0.00000 0.00011 0.00011 3.14079 D22 3.14141 -0.00001 -0.00019 0.00001 -0.00019 3.14122 D23 -0.00127 0.00001 0.00005 0.00026 0.00032 -0.00095 D24 -2.12833 0.00000 -0.00103 -0.00080 -0.00183 -2.13016 D25 0.63243 0.00001 -0.00190 -0.00040 -0.00230 0.63013 D26 -0.00025 0.00002 0.00012 0.00019 0.00031 0.00006 D27 2.42170 0.00002 -0.00102 0.00130 0.00029 2.42199 D28 -3.14081 -0.00001 -0.00011 -0.00006 -0.00017 -3.14098 D29 -0.71886 0.00000 -0.00125 0.00106 -0.00019 -0.71905 D30 0.64782 -0.00001 0.00057 -0.00077 -0.00020 0.64761 D31 -2.39351 -0.00001 -0.00084 0.00036 -0.00048 -2.39398 D32 1.95083 0.00001 0.00152 0.00233 0.00385 1.95468 D33 -2.40446 0.00001 0.00097 0.00171 0.00269 -2.40177 D34 1.94866 -0.00001 0.00163 0.00217 0.00380 1.95246 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.013015 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-2.253266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:18:54 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 0.636481 -0.526326 -0.495572 2 6 0 0.308000 -0.554205 0.855441 3 6 0 1.211941 -0.009925 1.843658 4 6 0 2.439373 0.543564 1.317510 5 6 0 2.691807 0.532522 -0.050012 6 7 0 1.825888 0.007778 -1.030077 7 1 0 0.985066 -0.017252 2.907651 8 1 0 -0.052555 -0.939944 -1.235886 9 1 0 -0.645214 -0.994449 1.159462 10 1 0 3.184158 0.977561 1.989695 11 1 0 3.621891 0.953721 -0.439152 12 1 0 1.586130 1.267764 -3.062627 13 1 0 1.500830 1.662398 -3.701623 14 1 0 2.862664 -1.243983 -2.798192 15 1 0 3.200494 -1.635842 -3.349287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390653 0.000000 3 C 2.463701 1.445657 0.000000 4 C 2.771705 2.441588 1.445604 0.000000 5 C 2.354580 2.771887 2.463785 1.390669 0.000000 6 N 1.409132 2.484952 2.938639 2.484873 1.409148 7 H 3.458699 2.226725 1.087937 2.226673 3.458755 8 H 1.092664 2.156953 3.456513 3.863978 3.332562 9 H 2.144998 1.093097 2.210529 3.450383 3.863958 10 H 3.863792 3.450381 2.210451 1.093111 2.144965 11 H 3.332626 3.864154 3.456544 2.156952 1.092656 12 H 3.272670 4.506046 5.083714 4.520850 3.292257 13 H 3.976981 5.206055 5.799161 5.227270 4.003662 14 H 3.282222 4.511224 5.078835 4.507051 3.276837 15 H 3.993604 5.216914 5.793499 5.206545 3.980676 6 7 8 9 10 6 N 0.000000 7 H 4.026575 0.000000 8 H 2.114020 4.370002 0.000000 9 H 3.450345 2.582420 2.468179 0.000000 10 H 3.450275 2.582306 4.955553 4.386594 0.000000 11 H 2.114149 4.369981 4.209786 4.955716 2.468092 12 H 2.403396 6.136511 3.300946 5.284178 5.306965 13 H 3.159207 6.838841 3.907050 5.940916 5.974421 14 H 2.401675 6.130815 3.321406 5.294384 5.287956 15 H 3.157493 6.832073 3.941200 5.960677 5.944314 11 12 13 14 15 11 H 0.000000 12 H 3.335501 0.000000 13 H 3.955356 0.755862 0.000000 14 H 3.312310 2.829901 3.334341 0.000000 15 H 3.918201 3.334558 3.727115 0.755902 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1206196 3.2353478 2.1705376 Leave Link 202 at Sun Jun 1 21:18:56 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2258923892 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 21:18:57 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= 1173 LenP2D= 5978. 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 21:18:59 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:19:07 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:19:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560741647600 DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560741647600 IErMin= 1 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 4.97D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=3.33D-04 OVMax= 7.09D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560745073430 Delta-E= -0.000003425830 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560745073430 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 4.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-01 0.109D+01 Coeff: -0.887D-01 0.109D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=9.36D-05 DE=-3.43D-06 OVMax= 1.18D-04 Cycle 3 Pass 1 IDiag 1: E= -250.560745107689 Delta-E= -0.000000034259 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560745107689 IErMin= 3 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-01 0.647D+00 0.412D+00 Coeff: -0.597D-01 0.647D+00 0.412D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=4.86D-05 DE=-3.43D-08 OVMax= 7.27D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560745127379 Delta-E= -0.000000019689 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560745127379 IErMin= 4 ErrMin= 7.62D-06 ErrMax= 7.62D-06 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.134D+00 0.217D+00 0.663D+00 Coeff: -0.140D-01 0.134D+00 0.217D+00 0.663D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.76D-05 DE=-1.97D-08 OVMax= 3.63D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560745128218 Delta-E= -0.000000000839 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560745128218 IErMin= 5 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 5.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.285D-01 0.786D-01 0.495D+00 0.453D+00 Coeff: 0.141D-02-0.285D-01 0.786D-01 0.495D+00 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=8.79D-06 DE=-8.39D-10 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: E= -250.560745129132 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560745129132 IErMin= 6 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.198D-01 0.637D-03 0.688D-01 0.105D+00 0.844D+00 Coeff: 0.158D-02-0.198D-01 0.637D-03 0.688D-01 0.105D+00 0.844D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.34D-06 DE=-9.15D-10 OVMax= 4.75D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560745129143 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560745129143 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.661D-02-0.555D-02-0.114D-01 0.467D-02 0.405D+00 Coeff-Com: 0.613D+00 Coeff: 0.589D-03-0.661D-02-0.555D-02-0.114D-01 0.467D-02 0.405D+00 Coeff: 0.613D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=9.39D-07 DE=-1.00D-11 OVMax= 2.44D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560745129151 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560745129151 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 9.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-04 0.135D-02-0.731D-03-0.170D-01-0.217D-01-0.550D-02 Coeff-Com: 0.206D+00 0.838D+00 Coeff: -0.825D-04 0.135D-02-0.731D-03-0.170D-01-0.217D-01-0.550D-02 Coeff: 0.206D+00 0.838D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=7.15D-07 DE=-8.75D-12 OVMax= 2.57D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560745129151 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.560745129151 IErMin= 9 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 6.02D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.210D-02 0.129D-02-0.666D-02-0.156D-01-0.808D-01 Coeff-Com: -0.252D-01 0.403D+00 0.722D+00 Coeff: -0.167D-03 0.210D-02 0.129D-02-0.666D-02-0.156D-01-0.808D-01 Coeff: -0.252D-01 0.403D+00 0.722D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=4.56D-07 DE= 1.71D-13 OVMax= 1.96D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560745129154 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560745129154 IErMin=10 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 6.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-04-0.451D-03 0.134D-02 0.806D-02 0.537D-02 0.362D-02 Coeff-Com: -0.115D+00-0.467D+00 0.182D+00 0.138D+01 Coeff: 0.198D-04-0.451D-03 0.134D-02 0.806D-02 0.537D-02 0.362D-02 Coeff: -0.115D+00-0.467D+00 0.182D+00 0.138D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.65D-08 MaxDP=6.71D-07 DE=-3.01D-12 OVMax= 3.00D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560745129154 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560745129154 IErMin=11 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 4.26D-14 BMatP= 2.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-04-0.854D-03 0.196D-03 0.413D-02 0.581D-02 0.325D-01 Coeff-Com: -0.180D-01-0.288D+00-0.151D+00 0.334D+00 0.108D+01 Coeff: 0.614D-04-0.854D-03 0.196D-03 0.413D-02 0.581D-02 0.325D-01 Coeff: -0.180D-01-0.288D+00-0.151D+00 0.334D+00 0.108D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=3.62D-07 DE=-1.14D-13 OVMax= 1.61D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560745129157 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.23D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560745129157 IErMin=12 ErrMin= 6.23D-09 ErrMax= 6.23D-09 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 4.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.386D-03-0.548D-04 0.108D-02 0.226D-02 0.167D-01 Coeff-Com: 0.653D-02-0.942D-01-0.976D-01-0.207D-01 0.577D+00 0.610D+00 Coeff: 0.293D-04-0.386D-03-0.548D-04 0.108D-02 0.226D-02 0.167D-01 Coeff: 0.653D-02-0.942D-01-0.976D-01-0.207D-01 0.577D+00 0.610D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=6.78D-08 DE=-2.33D-12 OVMax= 3.05D-07 SCF Done: E(UB+HF-LYP) = -250.560745129 A.U. after 12 cycles Convg = 0.5827D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489562344885D+02 PE=-1.040591290731D+03 EE= 3.158484187243D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:19:33 2008, MaxMem= 62914560 cpu: 46.3 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:19:34 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 21:19:36 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 21:19:42 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18615115D+00-5.18324899D-03 7.16333168D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092414 0.000031362 -0.000049668 2 6 0.000010722 0.000014325 0.000153573 3 6 0.000056889 -0.000001745 -0.000215984 4 6 -0.000065982 -0.000046603 0.000138323 5 6 -0.000070195 0.000032123 -0.000084905 6 7 -0.000061673 -0.000035226 0.000114847 7 1 -0.000004997 0.000000338 0.000032337 8 1 0.000003972 0.000018601 0.000007486 9 1 0.000012400 -0.000000813 -0.000005800 10 1 -0.000004506 0.000003367 -0.000014379 11 1 -0.000011779 -0.000029286 -0.000018427 12 1 0.000079826 -0.000288280 -0.000123749 13 1 -0.000056251 0.000217241 0.000092450 14 1 0.000056493 0.000321686 -0.000117924 15 1 -0.000037333 -0.000237089 0.000091820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321686 RMS 0.000105030 Leave Link 716 at Sun Jun 1 21:19:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116076 RMS 0.000027014 Search for a local minimum. Step number 44 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 44 Trust test= 1.42D+00 RLast= 1.17D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00071 0.00173 0.00190 0.00232 0.00433 Eigenvalues --- 0.00730 0.00927 0.01305 0.01514 0.01705 Eigenvalues --- 0.01752 0.01792 0.01984 0.02280 0.02543 Eigenvalues --- 0.02992 0.04805 0.09422 0.11057 0.13461 Eigenvalues --- 0.14350 0.15164 0.15999 0.16609 0.20980 Eigenvalues --- 0.23077 0.31095 0.35146 0.35251 0.35287 Eigenvalues --- 0.35471 0.35684 0.38389 0.38624 0.40121 Eigenvalues --- 0.44142 0.45013 0.45573 0.891471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.50560310D-07. Quartic linear search produced a step of 0.72234. Iteration 1 RMS(Cart)= 0.00151206 RMS(Int)= 0.00004468 Iteration 2 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00004 -0.00003 0.00002 0.00000 2.62795 R2 2.66287 -0.00008 0.00012 0.00001 0.00013 2.66300 R3 2.06484 -0.00001 0.00001 -0.00001 0.00000 2.06484 R4 6.18445 0.00000 -0.00182 0.00107 -0.00075 6.18370 R5 2.73190 -0.00011 0.00007 -0.00012 -0.00005 2.73184 R6 2.06565 -0.00001 0.00001 -0.00002 -0.00001 2.06565 R7 2.73180 -0.00012 0.00009 -0.00013 -0.00004 2.73175 R8 2.05590 0.00003 -0.00002 0.00003 0.00001 2.05591 R9 2.62798 0.00004 -0.00004 0.00002 -0.00002 2.62796 R10 2.06568 -0.00001 0.00001 -0.00002 -0.00001 2.06567 R11 2.66290 -0.00006 0.00012 0.00003 0.00016 2.66306 R12 2.06482 -0.00002 0.00001 -0.00001 0.00000 2.06482 R13 6.19232 -0.00003 -0.00313 -0.00057 -0.00370 6.18862 R14 4.54176 -0.00001 -0.00098 -0.00152 -0.00250 4.53926 R15 4.53851 0.00000 0.00191 -0.00098 0.00093 4.53944 R16 1.42837 0.00004 0.00003 0.00008 0.00011 1.42849 R17 1.42845 0.00004 -0.00006 0.00006 0.00000 1.42844 A1 2.18398 0.00001 -0.00004 0.00006 0.00002 2.18400 A2 2.09633 0.00000 -0.00002 0.00001 -0.00001 2.09633 A3 2.00287 -0.00001 0.00006 -0.00007 -0.00002 2.00285 A4 1.42938 0.00000 -0.00043 0.00072 0.00028 1.42966 A5 2.10464 -0.00003 0.00007 -0.00004 0.00004 2.10468 A6 2.07631 0.00001 -0.00003 0.00000 -0.00002 2.07628 A7 2.10224 0.00002 -0.00005 0.00003 -0.00001 2.10222 A8 2.01116 0.00005 -0.00006 0.00007 0.00001 2.01117 A9 2.13602 -0.00002 0.00003 -0.00004 -0.00001 2.13601 A10 2.13601 -0.00002 0.00003 -0.00003 0.00000 2.13601 A11 2.10481 -0.00003 0.00004 -0.00004 0.00000 2.10481 A12 2.10217 0.00002 -0.00003 0.00004 0.00001 2.10218 A13 2.07621 0.00001 -0.00001 0.00000 -0.00001 2.07620 A14 2.18381 0.00001 0.00000 0.00006 0.00006 2.18387 A15 2.09632 0.00001 0.00006 0.00005 0.00011 2.09643 A16 2.00305 -0.00002 -0.00006 -0.00012 -0.00017 2.00288 A17 1.43631 -0.00003 -0.00186 0.00010 -0.00175 1.43455 A18 1.97796 -0.00002 -0.00001 -0.00011 -0.00013 1.97784 A19 2.03317 0.00002 0.00232 -0.00022 0.00209 2.03527 A20 2.04234 -0.00002 0.00077 -0.00109 -0.00032 2.04202 A21 1.25949 -0.00002 0.00051 -0.00014 0.00037 1.25986 A22 2.73025 -0.00001 -0.00133 0.00073 -0.00060 2.72965 A23 3.12832 -0.00003 -0.00107 0.00037 -0.00070 3.12762 A24 2.72825 0.00002 -0.00055 0.00105 0.00050 2.72875 A25 3.12453 0.00001 0.00026 0.00106 0.00132 3.12586 A26 2.69077 0.00001 0.00011 0.00041 0.00053 2.69130 A27 2.68973 -0.00001 -0.00132 -0.00029 -0.00160 2.68813 D1 -0.00018 0.00000 -0.00013 -0.00010 -0.00023 -0.00041 D2 3.14144 0.00000 -0.00003 -0.00006 -0.00009 3.14135 D3 3.14157 0.00001 -0.00011 0.00023 0.00012 -3.14150 D4 0.00001 0.00001 -0.00001 0.00027 0.00025 0.00027 D5 -2.13746 0.00000 -0.00208 0.00111 -0.00097 -2.13842 D6 0.62581 0.00001 -0.00178 0.00133 -0.00045 0.62536 D7 0.00014 -0.00001 -0.00002 -0.00006 -0.00008 0.00006 D8 2.42107 0.00000 -0.00191 -0.00018 -0.00209 2.41898 D9 3.14158 -0.00001 -0.00003 -0.00038 -0.00041 3.14117 D10 -0.72067 0.00000 -0.00192 -0.00050 -0.00242 -0.72309 D11 0.64167 0.00000 -0.00046 -0.00013 -0.00060 0.64107 D12 0.00002 0.00000 0.00007 0.00014 0.00022 0.00023 D13 -3.14055 0.00000 0.00009 0.00002 0.00011 -3.14043 D14 3.14158 0.00001 -0.00003 0.00010 0.00008 -3.14153 D15 0.00101 0.00000 0.00000 -0.00002 -0.00002 0.00099 D16 0.00017 0.00000 0.00012 -0.00003 0.00009 0.00026 D17 -3.14127 0.00000 -0.00003 -0.00012 -0.00015 -3.14142 D18 3.14073 0.00000 0.00010 0.00010 0.00019 3.14093 D19 -0.00070 0.00000 -0.00005 0.00000 -0.00005 -0.00075 D20 -0.00022 -0.00001 -0.00028 -0.00015 -0.00043 -0.00065 D21 3.14079 0.00001 0.00008 0.00020 0.00028 3.14107 D22 3.14122 -0.00001 -0.00014 -0.00006 -0.00019 3.14103 D23 -0.00095 0.00001 0.00023 0.00029 0.00052 -0.00043 D24 -2.13016 0.00000 -0.00132 0.00163 0.00031 -2.12985 D25 0.63013 0.00001 -0.00166 0.00154 -0.00012 0.63002 D26 0.00006 0.00001 0.00022 0.00019 0.00042 0.00048 D27 2.42199 0.00002 0.00021 0.00104 0.00125 2.42324 D28 -3.14098 -0.00001 -0.00012 -0.00014 -0.00026 -3.14124 D29 -0.71905 0.00001 -0.00014 0.00071 0.00057 -0.71848 D30 0.64761 -0.00001 -0.00015 0.00027 0.00012 0.64773 D31 -2.39398 0.00000 -0.00034 0.00142 0.00108 -2.39290 D32 1.95468 0.00000 0.00278 0.00111 0.00389 1.95857 D33 -2.40177 0.00002 0.00194 0.00275 0.00469 -2.39708 D34 1.95246 -0.00001 0.00274 0.00119 0.00393 1.95639 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006441 0.001800 NO RMS Displacement 0.001546 0.001200 NO Predicted change in Energy=-1.938461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:19:44 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 0.634984 -0.525788 -0.495379 2 6 0 0.307392 -0.553735 0.855847 3 6 0 1.212291 -0.010255 1.843586 4 6 0 2.439596 0.542824 1.316774 5 6 0 2.691000 0.532250 -0.050928 6 7 0 1.824304 0.007925 -1.030649 7 1 0 0.986129 -0.017770 2.907735 8 1 0 -0.054863 -0.938717 -1.235321 9 1 0 -0.645843 -0.993555 1.160403 10 1 0 3.185009 0.976350 1.988560 11 1 0 3.621091 0.952876 -0.440672 12 1 0 1.585895 1.267196 -3.062236 13 1 0 1.500448 1.661788 -3.701310 14 1 0 2.865617 -1.243129 -2.797266 15 1 0 3.203902 -1.634877 -3.348156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390651 0.000000 3 C 2.463700 1.445629 0.000000 4 C 2.771724 2.441555 1.445581 0.000000 5 C 2.354609 2.771857 2.463752 1.390656 0.000000 6 N 1.409200 2.485025 2.938728 2.484974 1.409231 7 H 3.458695 2.226699 1.087942 2.226655 3.458727 8 H 1.092664 2.156948 3.456500 3.863998 3.332611 9 H 2.144979 1.093093 2.210493 3.450340 3.863926 10 H 3.863806 3.450345 2.210435 1.093106 2.144943 11 H 3.332608 3.864122 3.456556 2.157010 1.092656 12 H 3.272274 4.505744 5.083164 4.519873 3.290803 13 H 3.976494 5.205727 5.798675 5.226398 4.002319 14 H 3.284659 4.512761 5.078481 4.505158 3.274879 15 H 3.995967 5.218456 5.793108 5.204625 3.978847 6 7 8 9 10 6 N 0.000000 7 H 4.026670 0.000000 8 H 2.114070 4.369980 0.000000 9 H 3.450405 2.582375 2.468148 0.000000 10 H 3.450360 2.582292 4.955569 4.386547 0.000000 11 H 2.114107 4.370013 4.209778 4.955680 2.468175 12 H 2.402072 6.136075 3.300872 5.284158 5.305874 13 H 3.157938 6.838488 3.906753 5.940846 5.973457 14 H 2.402166 6.130336 3.325890 5.296770 5.285094 15 H 3.157994 6.831525 3.945664 5.963131 5.941330 11 12 13 14 15 11 H 0.000000 12 H 3.333679 0.000000 13 H 3.953661 0.755922 0.000000 14 H 3.308581 2.830128 3.334594 0.000000 15 H 3.914585 3.334925 3.727529 0.755900 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1205261 3.2355486 2.1706404 Leave Link 202 at Sun Jun 1 21:19:46 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2262865353 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 21:19:47 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= 1173 LenP2D= 5978. 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 21:19:49 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:19:51 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:19:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560744105741 DIIS: error= 7.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560744105741 IErMin= 1 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.07D-04 OVMax= 3.53D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560745390060 Delta-E= -0.000001284318 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560745390060 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.107D+01 Coeff: -0.682D-01 0.107D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=6.96D-05 DE=-1.28D-06 OVMax= 9.47D-05 Cycle 3 Pass 1 IDiag 1: E= -250.560745393797 Delta-E= -0.000000003737 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560745393797 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-01 0.651D+00 0.402D+00 Coeff: -0.526D-01 0.651D+00 0.402D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.62D-05 DE=-3.74D-09 OVMax= 6.65D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560745408807 Delta-E= -0.000000015010 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560745408807 IErMin= 4 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.216D+00 0.213D+00 0.590D+00 Coeff: -0.188D-01 0.216D+00 0.213D+00 0.590D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=1.31D-05 DE=-1.50D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560745409270 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560745409270 IErMin= 5 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.266D-03 0.621D-01 0.454D+00 0.484D+00 Coeff: -0.110D-02 0.266D-03 0.621D-01 0.454D+00 0.484D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=5.09D-06 DE=-4.64D-10 OVMax= 9.11D-06 Cycle 6 Pass 1 IDiag 1: E= -250.560745409681 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560745409681 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 5.54D-12 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.170D-01-0.120D-01 0.676D-02 0.233D-01 0.998D+00 Coeff: 0.130D-02-0.170D-01-0.120D-01 0.676D-02 0.233D-01 0.998D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=1.38D-06 DE=-4.10D-10 OVMax= 3.10D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560745409688 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560745409688 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 5.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.307D-02-0.443D-02-0.187D-01-0.265D-01 0.205D+00 Coeff-Com: 0.848D+00 Coeff: 0.278D-03-0.307D-02-0.443D-02-0.187D-01-0.265D-01 0.205D+00 Coeff: 0.848D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=5.54D-07 DE=-6.88D-12 OVMax= 1.24D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560745409691 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560745409691 IErMin= 8 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 6.85D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.317D-02 0.155D-02-0.105D-01-0.247D-01-0.178D+00 Coeff-Com: 0.476D+00 0.732D+00 Coeff: -0.213D-03 0.317D-02 0.155D-02-0.105D-01-0.247D-01-0.178D+00 Coeff: 0.476D+00 0.732D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=5.95D-07 DE=-3.01D-12 OVMax= 1.38D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560745409689 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.560745409691 IErMin= 9 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 6.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.139D-02 0.152D-02 0.154D-02-0.385D-02-0.713D-01 Coeff-Com: -0.120D+00 0.257D+00 0.934D+00 Coeff: -0.109D-03 0.139D-02 0.152D-02 0.154D-02-0.385D-02-0.713D-01 Coeff: -0.120D+00 0.257D+00 0.934D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=2.74D-07 DE= 1.82D-12 OVMax= 8.71D-07 Cycle 10 Pass 1 IDiag 1: E= -250.560745409689 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -250.560745409691 IErMin=10 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 1.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-05-0.685D-04 0.652D-03 0.344D-02 0.279D-02 0.870D-02 Coeff-Com: -0.182D+00-0.133D-01 0.374D+00 0.806D+00 Coeff: -0.403D-05-0.685D-04 0.652D-03 0.344D-02 0.279D-02 0.870D-02 Coeff: -0.182D+00-0.133D-01 0.374D+00 0.806D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.79D-07 DE=-3.98D-13 OVMax= 6.09D-07 Cycle 11 Pass 1 IDiag 1: E= -250.560745409690 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -250.560745409691 IErMin=11 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 2.06D-14 BMatP= 4.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04-0.596D-03-0.193D-03 0.247D-03 0.114D-02 0.365D-01 Coeff-Com: -0.222D-01-0.807D-01-0.333D+00 0.379D+00 0.102D+01 Coeff: 0.424D-04-0.596D-03-0.193D-03 0.247D-03 0.114D-02 0.365D-01 Coeff: -0.222D-01-0.807D-01-0.333D+00 0.379D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.39D-07 DE=-9.09D-13 OVMax= 5.40D-07 Cycle 12 Pass 1 IDiag 1: E= -250.560745409691 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -250.560745409691 IErMin=12 ErrMin= 6.51D-09 ErrMax= 6.51D-09 EMaxC= 1.00D-01 BMatC= 3.59D-15 BMatP= 2.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-05-0.783D-04-0.471D-04-0.711D-03-0.861D-03 0.511D-02 Coeff-Com: 0.286D-01 0.760D-02-0.174D+00-0.246D-01 0.135D+00 0.102D+01 Coeff: 0.746D-05-0.783D-04-0.471D-04-0.711D-03-0.861D-03 0.511D-02 Coeff: 0.286D-01 0.760D-02-0.174D+00-0.246D-01 0.135D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=5.61D-08 DE=-5.12D-13 OVMax= 2.46D-07 SCF Done: E(UB+HF-LYP) = -250.560745410 A.U. after 12 cycles Convg = 0.4653D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489560921648D+02 PE=-1.040591931446D+03 EE= 3.158488073360D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:20:16 2008, MaxMem= 62914560 cpu: 46.3 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:20:18 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 21:20:19 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 21:20:25 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18467866D+00-5.58590561D-03 7.17313348D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108545 0.000063807 -0.000080929 2 6 0.000012618 -0.000002844 0.000148185 3 6 0.000052845 -0.000001117 -0.000200431 4 6 -0.000069354 -0.000019208 0.000130608 5 6 -0.000059996 -0.000027454 -0.000135646 6 7 -0.000068089 -0.000026473 0.000189073 7 1 -0.000004245 0.000000509 0.000028868 8 1 0.000009787 0.000010407 0.000006689 9 1 0.000009419 -0.000000905 -0.000005582 10 1 -0.000001854 0.000001662 -0.000011713 11 1 -0.000014409 -0.000010756 -0.000003555 12 1 0.000065316 -0.000279554 -0.000144985 13 1 -0.000046931 0.000210218 0.000106943 14 1 0.000030529 0.000308310 -0.000131481 15 1 -0.000024181 -0.000226602 0.000103954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308310 RMS 0.000106724 Leave Link 716 at Sun Jun 1 21:20:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106054 RMS 0.000027438 Search for a local minimum. Step number 45 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 44 45 Trust test= 1.45D+00 RLast= 1.02D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00070 0.00135 0.00184 0.00229 0.00436 Eigenvalues --- 0.00575 0.00996 0.01321 0.01511 0.01656 Eigenvalues --- 0.01706 0.01787 0.01983 0.02308 0.02518 Eigenvalues --- 0.03120 0.04809 0.09692 0.11001 0.13723 Eigenvalues --- 0.14437 0.15160 0.15999 0.17538 0.20997 Eigenvalues --- 0.23039 0.30369 0.35146 0.35251 0.35267 Eigenvalues --- 0.35336 0.35701 0.38408 0.38447 0.40121 Eigenvalues --- 0.44142 0.44991 0.45603 0.863321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.84415006D-07. Quartic linear search produced a step of 0.81648. Iteration 1 RMS(Cart)= 0.00133318 RMS(Int)= 0.00007456 Iteration 2 RMS(Cart)= 0.00007550 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00004 0.00000 0.00003 0.00003 2.62798 R2 2.66300 -0.00011 0.00011 -0.00011 0.00000 2.66300 R3 2.06484 -0.00001 0.00000 -0.00001 -0.00001 2.06483 R4 6.18370 -0.00001 -0.00061 0.00201 0.00140 6.18510 R5 2.73184 -0.00010 -0.00004 -0.00004 -0.00008 2.73176 R6 2.06565 -0.00001 -0.00001 -0.00001 -0.00002 2.06563 R7 2.73175 -0.00011 -0.00003 -0.00005 -0.00008 2.73167 R8 2.05591 0.00003 0.00001 0.00003 0.00004 2.05595 R9 2.62796 0.00004 -0.00002 0.00003 0.00001 2.62797 R10 2.06567 -0.00001 -0.00001 -0.00001 -0.00002 2.06565 R11 2.66306 -0.00009 0.00013 -0.00009 0.00004 2.66310 R12 2.06482 -0.00002 0.00000 -0.00001 -0.00001 2.06481 R13 6.18862 -0.00003 -0.00302 0.00035 -0.00267 6.18595 R14 4.53926 0.00001 -0.00204 -0.00042 -0.00246 4.53680 R15 4.53944 0.00001 0.00076 -0.00085 -0.00009 4.53934 R16 1.42849 0.00002 0.00009 0.00003 0.00012 1.42860 R17 1.42844 0.00003 0.00000 0.00004 0.00004 1.42848 A1 2.18400 0.00001 0.00002 -0.00005 -0.00003 2.18398 A2 2.09633 0.00000 0.00000 0.00006 0.00005 2.09638 A3 2.00285 -0.00001 -0.00001 -0.00001 -0.00002 2.00283 A4 1.42966 0.00000 0.00023 0.00056 0.00079 1.43045 A5 2.10468 -0.00003 0.00003 -0.00005 -0.00002 2.10466 A6 2.07628 0.00001 -0.00002 0.00001 0.00000 2.07628 A7 2.10222 0.00002 -0.00001 0.00004 0.00003 2.10225 A8 2.01117 0.00004 0.00001 0.00008 0.00009 2.01126 A9 2.13601 -0.00002 -0.00001 -0.00004 -0.00005 2.13596 A10 2.13601 -0.00002 0.00000 -0.00004 -0.00004 2.13597 A11 2.10481 -0.00003 0.00000 -0.00004 -0.00004 2.10476 A12 2.10218 0.00002 0.00001 0.00003 0.00005 2.10223 A13 2.07620 0.00001 -0.00001 0.00001 0.00000 2.07619 A14 2.18387 0.00001 0.00005 -0.00006 -0.00001 2.18387 A15 2.09643 0.00000 0.00009 0.00005 0.00015 2.09658 A16 2.00288 -0.00001 -0.00014 0.00001 -0.00014 2.00274 A17 1.43455 -0.00001 -0.00143 0.00032 -0.00111 1.43344 A18 1.97784 0.00000 -0.00010 0.00012 0.00001 1.97785 A19 2.03527 -0.00001 0.00171 -0.00040 0.00130 2.03656 A20 2.04202 -0.00003 -0.00026 -0.00090 -0.00116 2.04086 A21 1.25986 -0.00002 0.00030 -0.00135 -0.00105 1.25882 A22 2.72965 0.00000 -0.00049 0.00076 0.00027 2.72992 A23 3.12762 -0.00002 -0.00057 0.00032 -0.00025 3.12737 A24 2.72875 0.00001 0.00041 0.00088 0.00130 2.73005 A25 3.12586 0.00000 0.00108 0.00070 0.00179 3.12765 A26 2.69130 0.00001 0.00043 0.00087 0.00130 2.69260 A27 2.68813 0.00000 -0.00131 0.00048 -0.00083 2.68729 D1 -0.00041 0.00001 -0.00019 0.00012 -0.00007 -0.00048 D2 3.14135 0.00000 -0.00008 0.00008 0.00001 3.14136 D3 -3.14150 0.00001 0.00010 0.00011 0.00021 -3.14129 D4 0.00027 0.00000 0.00021 0.00008 0.00028 0.00055 D5 -2.13842 0.00000 -0.00079 0.00050 -0.00029 -2.13871 D6 0.62536 0.00001 -0.00037 0.00097 0.00061 0.62597 D7 0.00006 -0.00001 -0.00007 -0.00014 -0.00021 -0.00015 D8 2.41898 0.00001 -0.00171 0.00064 -0.00108 2.41791 D9 3.14117 -0.00001 -0.00034 -0.00014 -0.00047 3.14070 D10 -0.72309 0.00001 -0.00198 0.00065 -0.00134 -0.72443 D11 0.64107 0.00000 -0.00049 -0.00044 -0.00092 0.64015 D12 0.00023 0.00000 0.00018 0.00002 0.00020 0.00044 D13 -3.14043 0.00000 0.00009 -0.00009 0.00000 -3.14043 D14 -3.14153 0.00001 0.00006 0.00006 0.00013 -3.14140 D15 0.00099 0.00000 -0.00002 -0.00005 -0.00007 0.00092 D16 0.00026 -0.00001 0.00007 -0.00013 -0.00006 0.00020 D17 -3.14142 0.00000 -0.00013 -0.00012 -0.00025 3.14152 D18 3.14093 0.00000 0.00016 -0.00002 0.00014 3.14107 D19 -0.00075 0.00000 -0.00004 0.00000 -0.00005 -0.00080 D20 -0.00065 0.00001 -0.00035 0.00011 -0.00024 -0.00090 D21 3.14107 0.00001 0.00023 0.00006 0.00028 3.14135 D22 3.14103 0.00000 -0.00016 0.00009 -0.00006 3.14097 D23 -0.00043 0.00000 0.00042 0.00004 0.00046 0.00003 D24 -2.12985 0.00000 0.00025 0.00087 0.00111 -2.12874 D25 0.63002 0.00001 -0.00010 0.00115 0.00104 0.63106 D26 0.00048 0.00000 0.00034 0.00003 0.00037 0.00084 D27 2.42324 0.00002 0.00102 0.00142 0.00243 2.42567 D28 -3.14124 0.00000 -0.00021 0.00008 -0.00013 -3.14137 D29 -0.71848 0.00002 0.00046 0.00147 0.00194 -0.71655 D30 0.64773 0.00000 0.00010 -0.00013 -0.00006 0.64768 D31 -2.39290 0.00001 0.00088 0.00145 0.00234 -2.39057 D32 1.95857 0.00000 0.00318 0.00112 0.00429 1.96286 D33 -2.39708 0.00002 0.00383 0.00221 0.00605 -2.39103 D34 1.95639 -0.00001 0.00321 0.00112 0.00432 1.96071 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005866 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-1.631040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:20:27 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 0.633724 -0.525867 -0.494885 2 6 0 0.307083 -0.554033 0.856582 3 6 0 1.212659 -0.010687 1.843714 4 6 0 2.439449 0.542751 1.316202 5 6 0 2.689844 0.532554 -0.051695 6 7 0 1.822626 0.008040 -1.030883 7 1 0 0.987222 -0.018390 2.908035 8 1 0 -0.056684 -0.938510 -1.234459 9 1 0 -0.645885 -0.993989 1.161742 10 1 0 3.185194 0.976410 1.987517 11 1 0 3.619632 0.953175 -0.442152 12 1 0 1.588037 1.266186 -3.062073 13 1 0 1.503552 1.660680 -3.701410 14 1 0 2.866330 -1.241665 -2.796977 15 1 0 3.204170 -1.633271 -3.348269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390666 0.000000 3 C 2.463660 1.445587 0.000000 4 C 2.771755 2.441551 1.445537 0.000000 5 C 2.354634 2.771856 2.463688 1.390663 0.000000 6 N 1.409198 2.485019 2.938659 2.484994 1.409252 7 H 3.458664 2.226648 1.087962 2.226606 3.458679 8 H 1.092661 2.156989 3.456477 3.864025 3.332623 9 H 2.144982 1.093083 2.210464 3.450320 3.863916 10 H 3.863827 3.450332 2.210415 1.093096 2.144939 11 H 3.332566 3.864113 3.456549 2.157102 1.092650 12 H 3.273015 4.506651 5.083116 4.518579 3.288552 13 H 3.977359 5.206897 5.798835 5.225141 4.000047 14 H 3.285807 4.513433 5.077987 4.503845 3.273466 15 H 3.996916 5.219065 5.792718 5.203572 3.977780 6 7 8 9 10 6 N 0.000000 7 H 4.026620 0.000000 8 H 2.114050 4.369968 0.000000 9 H 3.450393 2.582319 2.468200 0.000000 10 H 3.450372 2.582259 4.955585 4.386518 0.000000 11 H 2.114028 4.370043 4.209694 4.955659 2.468312 12 H 2.400771 6.136229 3.302418 5.285774 5.304078 13 H 3.156698 6.838906 3.908449 5.942860 5.971602 14 H 2.402118 6.129813 3.328269 5.297967 5.283267 15 H 3.157981 6.831108 3.947664 5.964210 5.939815 11 12 13 14 15 11 H 0.000000 12 H 3.330067 0.000000 13 H 3.949825 0.755985 0.000000 14 H 3.306054 2.827300 3.331481 0.000000 15 H 3.912522 3.331763 3.723831 0.755919 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1216553 3.2358069 2.1705549 Leave Link 202 at Sun Jun 1 21:20:29 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2303303384 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 21:20:31 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= 1173 LenP2D= 5978. 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 21:20:32 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:20:34 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:20:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560744633926 DIIS: error= 7.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560744633926 IErMin= 1 ErrMin= 7.38D-05 ErrMax= 7.38D-05 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=1.83D-04 OVMax= 3.18D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560745620562 Delta-E= -0.000000986636 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560745620562 IErMin= 2 ErrMin= 9.20D-06 ErrMax= 9.20D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.106D+01 Coeff: -0.609D-01 0.106D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=5.51D-05 DE=-9.87D-07 OVMax= 7.52D-05 Cycle 3 Pass 1 IDiag 1: E= -250.560745623013 Delta-E= -0.000000002451 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560745623013 IErMin= 2 ErrMin= 9.20D-06 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.623D+00 0.425D+00 Coeff: -0.476D-01 0.623D+00 0.425D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.65D-05 DE=-2.45D-09 OVMax= 4.55D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560745634566 Delta-E= -0.000000011553 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560745634566 IErMin= 4 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.529D-01 0.103D+00 0.849D+00 Coeff: -0.531D-02 0.529D-01 0.103D+00 0.849D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=3.82D-06 DE=-1.16D-08 OVMax= 5.79D-06 Cycle 5 Pass 1 IDiag 1: E= -250.560745634700 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560745634700 IErMin= 5 ErrMin= 5.48D-07 ErrMax= 5.48D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 3.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-03-0.415D-02 0.211D-01 0.324D+00 0.659D+00 Coeff: -0.187D-03-0.415D-02 0.211D-01 0.324D+00 0.659D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.71D-06 DE=-1.34D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -250.560745634706 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560745634706 IErMin= 5 ErrMin= 5.48D-07 ErrMax= 5.77D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.931D-03-0.139D-01-0.671D-02 0.565D-01 0.478D+00 0.485D+00 Coeff: 0.931D-03-0.139D-01-0.671D-02 0.565D-01 0.478D+00 0.485D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=8.98D-07 DE=-6.03D-12 OVMax= 1.88D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560745634716 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560745634716 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.89D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.786D-02-0.771D-02-0.150D-01 0.187D+00 0.279D+00 Coeff-Com: 0.564D+00 Coeff: 0.597D-03-0.786D-02-0.771D-02-0.150D-01 0.187D+00 0.279D+00 Coeff: 0.564D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=6.17D-07 DE=-1.07D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560745634719 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560745634719 IErMin= 8 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 2.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-04-0.591D-03-0.218D-02-0.163D-01-0.197D-01 0.368D-02 Coeff-Com: 0.288D+00 0.747D+00 Coeff: 0.729D-04-0.591D-03-0.218D-02-0.163D-01-0.197D-01 0.368D-02 Coeff: 0.288D+00 0.747D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.62D-07 DE=-2.05D-12 OVMax= 5.05D-07 Cycle 9 Pass 1 IDiag 1: E= -250.560745634718 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.560745634719 IErMin= 9 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 5.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-04 0.147D-02 0.315D-03-0.485D-02-0.533D-01-0.626D-01 Coeff-Com: 0.382D-01 0.392D+00 0.689D+00 Coeff: -0.953D-04 0.147D-02 0.315D-03-0.485D-02-0.533D-01-0.626D-01 Coeff: 0.382D-01 0.392D+00 0.689D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.68D-09 MaxDP=1.84D-07 DE= 5.12D-13 OVMax= 4.32D-07 SCF Done: E(UB+HF-LYP) = -250.560745635 A.U. after 9 cycles Convg = 0.9680D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489561992646D+02 PE=-1.040600014651D+03 EE= 3.158527394130D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:20:54 2008, MaxMem= 62914560 cpu: 35.2 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:20:55 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 21:20:56 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 21:21:03 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18325620D+00-5.75001009D-03 7.18090400D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102278 0.000080572 -0.000077844 2 6 0.000013574 -0.000017368 0.000109767 3 6 0.000037574 -0.000000174 -0.000143746 4 6 -0.000054311 0.000004867 0.000093270 5 6 -0.000050233 -0.000068225 -0.000140922 6 7 -0.000059099 -0.000014135 0.000203918 7 1 -0.000001528 0.000000535 0.000018318 8 1 0.000011148 -0.000000936 0.000008780 9 1 0.000004042 -0.000000486 -0.000002993 10 1 0.000002027 -0.000000769 -0.000005802 11 1 -0.000013153 0.000006540 0.000012035 12 1 0.000048186 -0.000268520 -0.000168352 13 1 -0.000038070 0.000202996 0.000123866 14 1 0.000010302 0.000289615 -0.000151507 15 1 -0.000012737 -0.000214512 0.000121213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289615 RMS 0.000102323 Leave Link 716 at Sun Jun 1 21:21:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103493 RMS 0.000023436 Search for a local minimum. Step number 46 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 44 45 46 Trust test= 1.38D+00 RLast= 1.12D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00066 0.00103 0.00190 0.00227 0.00404 Eigenvalues --- 0.00553 0.01057 0.01342 0.01512 0.01683 Eigenvalues --- 0.01705 0.01795 0.01983 0.02331 0.02547 Eigenvalues --- 0.03290 0.04818 0.09987 0.11197 0.13796 Eigenvalues --- 0.14565 0.15159 0.15999 0.17782 0.21001 Eigenvalues --- 0.22407 0.30694 0.35145 0.35186 0.35251 Eigenvalues --- 0.35302 0.35704 0.38361 0.38521 0.40124 Eigenvalues --- 0.44137 0.44959 0.45607 0.746031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.15842231D-07. Quartic linear search produced a step of 0.60961. Iteration 1 RMS(Cart)= 0.00129532 RMS(Int)= 0.00004511 Iteration 2 RMS(Cart)= 0.00005255 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.00003 0.00002 0.00004 0.00006 2.62803 R2 2.66300 -0.00010 0.00000 -0.00014 -0.00014 2.66285 R3 2.06483 -0.00001 0.00000 -0.00001 -0.00002 2.06481 R4 6.18510 -0.00002 0.00085 0.00112 0.00197 6.18707 R5 2.73176 -0.00008 -0.00005 -0.00006 -0.00011 2.73165 R6 2.06563 0.00000 -0.00001 -0.00001 -0.00002 2.06561 R7 2.73167 -0.00008 -0.00005 -0.00007 -0.00013 2.73154 R8 2.05595 0.00002 0.00002 0.00003 0.00005 2.05600 R9 2.62797 0.00003 0.00001 0.00004 0.00005 2.62802 R10 2.06565 0.00000 -0.00001 -0.00001 -0.00002 2.06563 R11 2.66310 -0.00009 0.00002 -0.00013 -0.00011 2.66299 R12 2.06481 -0.00001 -0.00001 -0.00001 -0.00002 2.06479 R13 6.18595 -0.00003 -0.00163 0.00027 -0.00136 6.18460 R14 4.53680 0.00002 -0.00150 -0.00015 -0.00165 4.53515 R15 4.53934 0.00001 -0.00006 -0.00106 -0.00112 4.53822 R16 1.42860 0.00001 0.00007 0.00001 0.00008 1.42869 R17 1.42848 0.00002 0.00002 0.00004 0.00006 1.42854 A1 2.18398 0.00002 -0.00002 0.00001 0.00000 2.18397 A2 2.09638 -0.00001 0.00003 -0.00001 0.00002 2.09640 A3 2.00283 -0.00001 -0.00001 0.00000 -0.00001 2.00282 A4 1.43045 0.00000 0.00048 0.00052 0.00100 1.43145 A5 2.10466 -0.00003 -0.00001 -0.00007 -0.00008 2.10457 A6 2.07628 0.00001 0.00000 0.00002 0.00002 2.07629 A7 2.10225 0.00002 0.00002 0.00005 0.00007 2.10232 A8 2.01126 0.00002 0.00005 0.00007 0.00012 2.01138 A9 2.13596 -0.00001 -0.00003 -0.00004 -0.00007 2.13589 A10 2.13597 -0.00001 -0.00002 -0.00003 -0.00006 2.13591 A11 2.10476 -0.00002 -0.00003 -0.00005 -0.00008 2.10468 A12 2.10223 0.00001 0.00003 0.00004 0.00007 2.10230 A13 2.07619 0.00001 0.00000 0.00002 0.00001 2.07621 A14 2.18387 0.00001 0.00000 -0.00001 -0.00001 2.18386 A15 2.09658 -0.00001 0.00009 -0.00005 0.00005 2.09663 A16 2.00274 0.00000 -0.00009 0.00005 -0.00004 2.00270 A17 1.43344 0.00001 -0.00068 0.00070 0.00003 1.43347 A18 1.97785 0.00000 0.00001 0.00005 0.00005 1.97791 A19 2.03656 -0.00002 0.00079 -0.00085 -0.00007 2.03649 A20 2.04086 -0.00002 -0.00071 -0.00076 -0.00146 2.03940 A21 1.25882 -0.00001 -0.00064 -0.00003 -0.00066 1.25815 A22 2.72992 0.00000 0.00017 0.00037 0.00054 2.73046 A23 3.12737 -0.00002 -0.00015 0.00011 -0.00004 3.12733 A24 2.73005 0.00000 0.00079 0.00023 0.00103 2.73108 A25 3.12765 -0.00002 0.00109 0.00004 0.00113 3.12878 A26 2.69260 0.00001 0.00079 0.00027 0.00106 2.69366 A27 2.68729 0.00000 -0.00051 0.00024 -0.00028 2.68702 D1 -0.00048 0.00001 -0.00004 0.00014 0.00010 -0.00038 D2 3.14136 0.00000 0.00000 0.00005 0.00005 3.14141 D3 -3.14129 0.00001 0.00013 0.00004 0.00016 -3.14112 D4 0.00055 0.00000 0.00017 -0.00005 0.00012 0.00067 D5 -2.13871 0.00000 -0.00018 0.00080 0.00062 -2.13809 D6 0.62597 0.00001 0.00037 0.00079 0.00116 0.62713 D7 -0.00015 -0.00001 -0.00013 -0.00008 -0.00021 -0.00036 D8 2.41791 0.00000 -0.00066 0.00021 -0.00046 2.41745 D9 3.14070 0.00000 -0.00029 0.00001 -0.00027 3.14043 D10 -0.72443 0.00001 -0.00082 0.00030 -0.00052 -0.72495 D11 0.64015 0.00000 -0.00056 0.00021 -0.00035 0.63981 D12 0.00044 -0.00001 0.00012 -0.00004 0.00008 0.00052 D13 -3.14043 -0.00001 0.00000 -0.00009 -0.00009 -3.14052 D14 -3.14140 0.00000 0.00008 0.00005 0.00013 -3.14128 D15 0.00092 0.00000 -0.00004 0.00000 -0.00004 0.00087 D16 0.00020 -0.00001 -0.00004 -0.00010 -0.00013 0.00007 D17 3.14152 0.00000 -0.00015 0.00001 -0.00014 3.14137 D18 3.14107 0.00000 0.00008 -0.00005 0.00004 3.14110 D19 -0.00080 0.00000 -0.00003 0.00006 0.00003 -0.00077 D20 -0.00090 0.00001 -0.00015 0.00016 0.00001 -0.00088 D21 3.14135 0.00001 0.00017 -0.00001 0.00016 3.14151 D22 3.14097 0.00000 -0.00004 0.00006 0.00002 3.14099 D23 0.00003 0.00000 0.00028 -0.00011 0.00017 0.00020 D24 -2.12874 0.00000 0.00068 0.00095 0.00162 -2.12712 D25 0.63106 0.00000 0.00064 0.00086 0.00149 0.63254 D26 0.00084 0.00000 0.00022 -0.00007 0.00015 0.00100 D27 2.42567 0.00002 0.00148 0.00036 0.00184 2.42751 D28 -3.14137 0.00000 -0.00008 0.00009 0.00001 -3.14136 D29 -0.71655 0.00002 0.00118 0.00052 0.00170 -0.71484 D30 0.64768 0.00000 -0.00003 0.00040 0.00035 0.64802 D31 -2.39057 0.00001 0.00142 0.00138 0.00281 -2.38775 D32 1.96286 -0.00001 0.00261 0.00041 0.00302 1.96588 D33 -2.39103 0.00002 0.00369 0.00148 0.00517 -2.38587 D34 1.96071 -0.00001 0.00264 0.00048 0.00311 1.96382 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006911 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-9.553824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:21:05 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 0.633245 -0.526330 -0.494616 2 6 0 0.307203 -0.554795 0.857020 3 6 0 1.212953 -0.011035 1.843677 4 6 0 2.439123 0.543205 1.315749 5 6 0 2.688912 0.533182 -0.052288 6 7 0 1.821609 0.008146 -1.031040 7 1 0 0.987960 -0.018875 2.908118 8 1 0 -0.057311 -0.939138 -1.233948 9 1 0 -0.645396 -0.995253 1.162566 10 1 0 3.184872 0.977341 1.986734 11 1 0 3.618293 0.954257 -0.443193 12 1 0 1.590626 1.266101 -3.061731 13 1 0 1.507210 1.660734 -3.701171 14 1 0 2.865251 -1.241190 -2.796626 15 1 0 3.202403 -1.632968 -3.348262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390696 0.000000 3 C 2.463576 1.445527 0.000000 4 C 2.771736 2.441540 1.445469 0.000000 5 C 2.354566 2.771835 2.463596 1.390690 0.000000 6 N 1.409122 2.484975 2.938508 2.484961 1.409196 7 H 3.458603 2.226576 1.087988 2.226532 3.458613 8 H 1.092652 2.157020 3.456403 3.863997 3.332534 9 H 2.145009 1.093072 2.210443 3.450300 3.863882 10 H 3.863796 3.450314 2.210388 1.093085 2.144962 11 H 3.332460 3.864079 3.456475 2.157147 1.092639 12 H 3.274059 4.507709 5.082985 4.517174 3.286358 13 H 3.978575 5.208233 5.798857 5.223680 3.997768 14 H 3.285137 4.512635 5.076985 4.503030 3.272748 15 H 3.996062 5.218145 5.791788 5.203011 3.977352 6 7 8 9 10 6 N 0.000000 7 H 4.026496 0.000000 8 H 2.113967 4.369918 0.000000 9 H 3.450338 2.582270 2.468253 0.000000 10 H 3.450331 2.582211 4.955545 4.386494 0.000000 11 H 2.113945 4.370002 4.209549 4.955612 2.468386 12 H 2.399897 6.136241 3.304476 5.287551 5.302074 13 H 3.155867 6.839109 3.910786 5.945075 5.969409 14 H 2.401525 6.128815 3.327847 5.297200 5.282477 15 H 3.157430 6.830179 3.946829 5.963204 5.939377 11 12 13 14 15 11 H 0.000000 12 H 3.326473 0.000000 13 H 3.945910 0.756028 0.000000 14 H 3.305406 2.825147 3.329210 0.000000 15 H 3.912304 3.329343 3.721115 0.755952 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1226540 3.2362565 2.1706465 Leave Link 202 at Sun Jun 1 21:21:07 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2385071490 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 21:21:08 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= 1173 LenP2D= 5978. 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 21:21:10 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:21:11 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:21:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560744912548 DIIS: error= 7.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560744912548 IErMin= 1 ErrMin= 7.23D-05 ErrMax= 7.23D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.82D-04 OVMax= 2.93D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560745752732 Delta-E= -0.000000840183 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560745752732 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01 0.106D+01 Coeff: -0.629D-01 0.106D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=6.34D-05 DE=-8.40D-07 OVMax= 8.11D-05 Cycle 3 Pass 1 IDiag 1: E= -250.560745751210 Delta-E= 0.000000001521 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.560745752732 IErMin= 2 ErrMin= 1.15D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-01 0.680D+00 0.378D+00 Coeff: -0.585D-01 0.680D+00 0.378D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.55D-05 DE= 1.52D-09 OVMax= 6.03D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560745767427 Delta-E= -0.000000016216 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560745767427 IErMin= 4 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.265D+00 0.204D+00 0.555D+00 Coeff: -0.247D-01 0.265D+00 0.204D+00 0.555D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.62D-07 MaxDP=9.62D-06 DE=-1.62D-08 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560745767918 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560745767918 IErMin= 5 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 8.14D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.365D-02 0.415D-01 0.400D+00 0.556D+00 Coeff: -0.158D-02 0.365D-02 0.415D-01 0.400D+00 0.556D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=5.60D-06 DE=-4.91D-10 OVMax= 9.98D-06 Cycle 6 Pass 1 IDiag 1: E= -250.560745768177 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560745768177 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 8.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.210D-01-0.523D-02 0.851D-01 0.183D+00 0.756D+00 Coeff: 0.151D-02-0.210D-01-0.523D-02 0.851D-01 0.183D+00 0.756D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.09D-06 DE=-2.59D-10 OVMax= 2.36D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560745768181 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560745768181 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-03-0.102D-01-0.758D-02-0.442D-02 0.312D-01 0.350D+00 Coeff-Com: 0.641D+00 Coeff: 0.856D-03-0.102D-01-0.758D-02-0.442D-02 0.312D-01 0.350D+00 Coeff: 0.641D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=7.08D-07 DE=-3.81D-12 OVMax= 1.60D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560745768186 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560745768186 IErMin= 8 ErrMin= 7.39D-08 ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-04-0.388D-04-0.177D-02-0.145D-01-0.100D-01-0.164D-01 Coeff-Com: 0.170D+00 0.873D+00 Coeff: 0.438D-04-0.388D-04-0.177D-02-0.145D-01-0.100D-01-0.164D-01 Coeff: 0.170D+00 0.873D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=4.15D-07 DE=-5.00D-12 OVMax= 1.81D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560745768187 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560745768187 IErMin= 9 ErrMin= 6.60D-08 ErrMax= 6.60D-08 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 5.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.248D-02 0.524D-03-0.727D-02-0.102D-01-0.100D+00 Coeff-Com: -0.821D-01 0.528D+00 0.669D+00 Coeff: -0.179D-03 0.248D-02 0.524D-03-0.727D-02-0.102D-01-0.100D+00 Coeff: -0.821D-01 0.528D+00 0.669D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=3.25D-07 DE=-9.09D-13 OVMax= 1.24D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560745768186 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.560745768187 IErMin=10 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 3.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-04 0.546D-03 0.559D-03 0.610D-02 0.745D-02-0.184D-01 Coeff-Com: -0.125D+00-0.265D+00-0.138D-01 0.141D+01 Coeff: -0.583D-04 0.546D-03 0.559D-03 0.610D-02 0.745D-02-0.184D-01 Coeff: -0.125D+00-0.265D+00-0.138D-01 0.141D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=4.67D-07 DE= 1.19D-12 OVMax= 1.88D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560745768187 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560745768187 IErMin=11 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 7.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-04-0.820D-03-0.329D-03 0.241D-02 0.582D-02 0.295D-01 Coeff-Com: 0.159D-01-0.162D+00-0.305D+00 0.173D+00 0.124D+01 Coeff: 0.573D-04-0.820D-03-0.329D-03 0.241D-02 0.582D-02 0.295D-01 Coeff: 0.159D-01-0.162D+00-0.305D+00 0.173D+00 0.124D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.49D-07 DE=-1.88D-12 OVMax= 1.08D-06 Cycle 12 Pass 1 IDiag 1: E= -250.560745768188 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.44D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560745768188 IErMin=12 ErrMin= 4.44D-09 ErrMax= 4.44D-09 EMaxC= 1.00D-01 BMatC= 4.49D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-04-0.501D-03-0.275D-03 0.497D-03 0.224D-02 0.176D-01 Coeff-Com: 0.244D-01-0.476D-01-0.163D+00-0.822D-01 0.646D+00 0.603D+00 Coeff: 0.377D-04-0.501D-03-0.275D-03 0.497D-03 0.224D-02 0.176D-01 Coeff: 0.244D-01-0.476D-01-0.163D+00-0.822D-01 0.646D+00 0.603D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=4.22D-08 DE=-3.98D-13 OVMax= 1.79D-07 SCF Done: E(UB+HF-LYP) = -250.560745768 A.U. after 12 cycles Convg = 0.3399D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489566322489D+02 PE=-1.040616581517D+03 EE= 3.158606963514D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:21:37 2008, MaxMem= 62914560 cpu: 46.4 (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= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:21:38 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 21:21:39 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 21:21:46 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18251891D+00-5.72890725D-03 7.18755341D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054688 0.000062720 -0.000047709 2 6 0.000011173 -0.000022621 0.000044333 3 6 0.000014979 0.000000372 -0.000051346 4 6 -0.000023585 0.000015061 0.000034056 5 6 -0.000020827 -0.000062398 -0.000094407 6 7 -0.000042088 -0.000004382 0.000170530 7 1 0.000001950 0.000000355 0.000004548 8 1 0.000006461 -0.000009699 0.000008157 9 1 0.000000439 -0.000000990 -0.000000364 10 1 0.000004219 -0.000001065 -0.000001480 11 1 -0.000006583 0.000015843 0.000017266 12 1 0.000034435 -0.000262045 -0.000185408 13 1 -0.000031224 0.000198605 0.000136129 14 1 0.000005919 0.000276251 -0.000169587 15 1 -0.000009956 -0.000206007 0.000135281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276251 RMS 0.000093177 Leave Link 716 at Sun Jun 1 21:21:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061424 RMS 0.000013017 Search for a local minimum. Step number 47 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.40D+00 RLast= 9.20D-03 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00065 0.00085 0.00188 0.00225 0.00401 Eigenvalues --- 0.00549 0.01040 0.01318 0.01515 0.01703 Eigenvalues --- 0.01745 0.01822 0.01983 0.02321 0.02576 Eigenvalues --- 0.03235 0.04831 0.09827 0.11393 0.13701 Eigenvalues --- 0.14472 0.15164 0.16000 0.17085 0.20953 Eigenvalues --- 0.22037 0.31509 0.35143 0.35225 0.35252 Eigenvalues --- 0.35305 0.35705 0.38331 0.38780 0.40125 Eigenvalues --- 0.44127 0.44913 0.45615 0.607091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.76353037D-08. Quartic linear search produced a step of 0.65532. Iteration 1 RMS(Cart)= 0.00093295 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62803 0.00001 0.00004 0.00002 0.00006 2.62809 R2 2.66285 -0.00006 -0.00009 -0.00012 -0.00021 2.66264 R3 2.06481 -0.00001 -0.00001 0.00000 -0.00001 2.06480 R4 6.18707 -0.00001 0.00129 0.00028 0.00157 6.18864 R5 2.73165 -0.00003 -0.00007 0.00001 -0.00007 2.73158 R6 2.06561 0.00000 -0.00001 0.00000 -0.00001 2.06559 R7 2.73154 -0.00003 -0.00008 0.00000 -0.00008 2.73146 R8 2.05600 0.00000 0.00003 0.00001 0.00004 2.05604 R9 2.62802 0.00002 0.00003 0.00003 0.00006 2.62808 R10 2.06563 0.00000 -0.00001 0.00000 -0.00001 2.06562 R11 2.66299 -0.00006 -0.00007 -0.00011 -0.00018 2.66281 R12 2.06479 -0.00001 -0.00001 -0.00001 -0.00002 2.06477 R13 6.18460 -0.00002 -0.00089 -0.00013 -0.00101 6.18358 R14 4.53515 0.00002 -0.00108 0.00047 -0.00061 4.53454 R15 4.53822 0.00001 -0.00073 -0.00044 -0.00117 4.53705 R16 1.42869 -0.00001 0.00005 -0.00002 0.00003 1.42871 R17 1.42854 0.00000 0.00004 0.00001 0.00005 1.42859 A1 2.18397 0.00001 0.00000 -0.00002 -0.00002 2.18395 A2 2.09640 -0.00001 0.00001 -0.00002 -0.00001 2.09639 A3 2.00282 0.00000 -0.00001 0.00004 0.00003 2.00285 A4 1.43145 0.00000 0.00066 0.00001 0.00067 1.43212 A5 2.10457 -0.00001 -0.00005 -0.00003 -0.00009 2.10448 A6 2.07629 0.00000 0.00001 0.00001 0.00002 2.07631 A7 2.10232 0.00001 0.00004 0.00003 0.00007 2.10239 A8 2.01138 0.00001 0.00008 0.00002 0.00010 2.01148 A9 2.13589 0.00000 -0.00004 -0.00001 -0.00005 2.13584 A10 2.13591 0.00000 -0.00004 -0.00001 -0.00005 2.13586 A11 2.10468 -0.00001 -0.00005 -0.00002 -0.00007 2.10461 A12 2.10230 0.00001 0.00005 0.00001 0.00006 2.10235 A13 2.07621 0.00000 0.00001 0.00001 0.00002 2.07622 A14 2.18386 0.00000 -0.00001 -0.00003 -0.00004 2.18381 A15 2.09663 -0.00002 0.00003 -0.00006 -0.00003 2.09660 A16 2.00270 0.00001 -0.00002 0.00010 0.00007 2.00277 A17 1.43347 0.00002 0.00002 0.00032 0.00034 1.43381 A18 1.97791 0.00000 0.00004 0.00009 0.00012 1.97803 A19 2.03649 -0.00002 -0.00005 -0.00030 -0.00035 2.03614 A20 2.03940 -0.00001 -0.00096 0.00001 -0.00094 2.03845 A21 1.25815 -0.00001 -0.00044 -0.00002 -0.00045 1.25770 A22 2.73046 0.00001 0.00035 -0.00023 0.00012 2.73058 A23 3.12733 -0.00001 -0.00003 -0.00026 -0.00028 3.12705 A24 2.73108 -0.00001 0.00067 -0.00045 0.00023 2.73131 A25 3.12878 -0.00002 0.00074 -0.00050 0.00024 3.12902 A26 2.69366 0.00001 0.00070 0.00012 0.00082 2.69448 A27 2.68702 0.00000 -0.00018 0.00020 0.00001 2.68703 D1 -0.00038 0.00001 0.00006 0.00015 0.00022 -0.00016 D2 3.14141 0.00000 0.00003 0.00007 0.00010 3.14151 D3 -3.14112 0.00000 0.00011 -0.00008 0.00003 -3.14109 D4 0.00067 -0.00001 0.00008 -0.00016 -0.00009 0.00058 D5 -2.13809 0.00000 0.00041 -0.00025 0.00016 -2.13793 D6 0.62713 0.00000 0.00076 -0.00026 0.00050 0.62763 D7 -0.00036 0.00000 -0.00014 -0.00005 -0.00018 -0.00054 D8 2.41745 0.00000 -0.00030 0.00004 -0.00026 2.41719 D9 3.14043 0.00000 -0.00018 0.00018 0.00000 3.14042 D10 -0.72495 0.00001 -0.00034 0.00026 -0.00008 -0.72503 D11 0.63981 0.00000 -0.00023 0.00011 -0.00012 0.63969 D12 0.00052 -0.00001 0.00005 -0.00009 -0.00004 0.00048 D13 -3.14052 -0.00001 -0.00006 -0.00008 -0.00014 -3.14066 D14 -3.14128 0.00000 0.00008 -0.00001 0.00008 -3.14120 D15 0.00087 0.00000 -0.00003 0.00001 -0.00002 0.00085 D16 0.00007 0.00000 -0.00009 -0.00006 -0.00015 -0.00008 D17 3.14137 0.00000 -0.00009 0.00006 -0.00004 3.14134 D18 3.14110 0.00000 0.00002 -0.00007 -0.00005 3.14106 D19 -0.00077 0.00000 0.00002 0.00005 0.00006 -0.00071 D20 -0.00088 0.00001 0.00001 0.00018 0.00019 -0.00069 D21 3.14151 0.00000 0.00010 -0.00009 0.00001 3.14152 D22 3.14099 0.00000 0.00002 0.00006 0.00008 3.14107 D23 0.00020 0.00000 0.00011 -0.00021 -0.00010 0.00010 D24 -2.12712 0.00000 0.00106 -0.00020 0.00085 -2.12626 D25 0.63254 0.00000 0.00097 -0.00026 0.00071 0.63326 D26 0.00100 -0.00001 0.00010 -0.00012 -0.00002 0.00097 D27 2.42751 0.00001 0.00121 -0.00006 0.00115 2.42866 D28 -3.14136 0.00000 0.00001 0.00013 0.00014 -3.14121 D29 -0.71484 0.00001 0.00112 0.00020 0.00132 -0.71353 D30 0.64802 0.00000 0.00023 0.00020 0.00042 0.64844 D31 -2.38775 0.00001 0.00184 0.00083 0.00268 -2.38508 D32 1.96588 0.00000 0.00198 0.00061 0.00259 1.96847 D33 -2.38587 0.00001 0.00339 0.00052 0.00391 -2.38196 D34 1.96382 0.00000 0.00204 0.00053 0.00257 1.96639 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-5.864003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 1 21:21:48 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 0.633061 -0.526599 -0.494507 2 6 0 0.307366 -0.555395 0.857238 3 6 0 1.213155 -0.011292 1.843618 4 6 0 2.438907 0.543563 1.315485 5 6 0 2.688384 0.533598 -0.052642 6 7 0 1.821048 0.008275 -1.031073 7 1 0 0.988409 -0.019244 2.908131 8 1 0 -0.057491 -0.939631 -1.233706 9 1 0 -0.644975 -0.996258 1.162977 10 1 0 3.184621 0.978021 1.986290 11 1 0 3.617461 0.955126 -0.443754 12 1 0 1.592456 1.266203 -3.061668 13 1 0 1.509564 1.660889 -3.701162 14 1 0 2.864053 -1.240974 -2.796253 15 1 0 3.200933 -1.632898 -3.347987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390726 0.000000 3 C 2.463509 1.445492 0.000000 4 C 2.771714 2.441550 1.445426 0.000000 5 C 2.354488 2.771828 2.463535 1.390722 0.000000 6 N 1.409009 2.484889 2.938326 2.484877 1.409100 7 H 3.458558 2.226531 1.088009 2.226481 3.458573 8 H 1.092645 2.157036 3.456338 3.863967 3.332438 9 H 2.145042 1.093064 2.210447 3.450309 3.863867 10 H 3.863767 3.450321 2.210379 1.093079 2.144995 11 H 3.332376 3.864062 3.456403 2.157150 1.092629 12 H 3.274888 4.508603 5.083079 4.516432 3.285119 13 H 3.979447 5.209242 5.799020 5.222915 3.996511 14 H 3.284158 4.511614 5.076020 4.502412 3.272211 15 H 3.995024 5.217055 5.790823 5.202465 3.976897 6 7 8 9 10 6 N 0.000000 7 H 4.026335 0.000000 8 H 2.113882 4.369878 0.000000 9 H 3.450247 2.582259 2.468285 0.000000 10 H 3.450249 2.582185 4.955507 4.386505 0.000000 11 H 2.113899 4.369948 4.209442 4.955586 2.468398 12 H 2.399574 6.136428 3.305976 5.288898 5.300936 13 H 3.155556 6.839386 3.912379 5.946622 5.968186 14 H 2.400905 6.127859 3.326827 5.296098 5.281990 15 H 3.156838 6.829214 3.945648 5.961972 5.938996 11 12 13 14 15 11 H 0.000000 12 H 3.324287 0.000000 13 H 3.943607 0.756043 0.000000 14 H 3.305258 2.823711 3.327809 0.000000 15 H 3.912280 3.327757 3.719476 0.755978 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1233049 3.2366549 2.1707612 Leave Link 202 at Sun Jun 1 21:21:50 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:21:52 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= 5978. 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 21:21:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:21:54 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:21:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560745445954 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560745445954 IErMin= 1 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.27D-04 OVMax= 2.15D-04 Cycle 2 Pass 1 IDiag 1: E= -250.560745837899 Delta-E= -0.000000391946 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560745837899 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.103D+01 Coeff: -0.266D-01 0.103D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=7.87D-05 DE=-3.92D-07 OVMax= 9.83D-05 Cycle 3 Pass 1 IDiag 1: E= -250.560745826231 Delta-E= 0.000000011668 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.560745837899 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-01 0.706D+00 0.356D+00 Coeff: -0.621D-01 0.706D+00 0.356D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=5.15D-05 DE= 1.17D-08 OVMax= 7.32D-05 Cycle 4 Pass 1 IDiag 1: E= -250.560745847530 Delta-E= -0.000000021300 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560745847530 IErMin= 4 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.304D+00 0.196D+00 0.530D+00 Coeff: -0.295D-01 0.304D+00 0.196D+00 0.530D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=9.27D-06 DE=-2.13D-08 OVMax= 1.87D-05 Cycle 5 Pass 1 IDiag 1: E= -250.560745848046 Delta-E= -0.000000000515 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560745848046 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.160D-01 0.372D-01 0.334D+00 0.616D+00 Coeff: -0.312D-02 0.160D-01 0.372D-01 0.334D+00 0.616D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.77D-06 DE=-5.15D-10 OVMax= 5.84D-06 Cycle 6 Pass 1 IDiag 1: E= -250.560745848155 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 2.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560745848155 IErMin= 6 ErrMin= 2.51D-07 ErrMax= 2.51D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.222D-01-0.766D-02 0.665D-01 0.194D+00 0.768D+00 Coeff: 0.164D-02-0.222D-01-0.766D-02 0.665D-01 0.194D+00 0.768D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=1.31D-06 DE=-1.09D-10 OVMax= 2.95D-06 Cycle 7 Pass 1 IDiag 1: E= -250.560745848160 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560745848160 IErMin= 7 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.115D-01-0.837D-02-0.836D-02 0.169D-01 0.341D+00 Coeff-Com: 0.669D+00 Coeff: 0.103D-02-0.115D-01-0.837D-02-0.836D-02 0.169D-01 0.341D+00 Coeff: 0.669D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=5.57D-07 DE=-4.77D-12 OVMax= 1.95D-06 Cycle 8 Pass 1 IDiag 1: E= -250.560745848163 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560745848163 IErMin= 8 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.225D-02-0.324D-03-0.162D-01-0.303D-01-0.937D-01 Coeff-Com: 0.902D-01 0.105D+01 Coeff: -0.122D-03 0.225D-02-0.324D-03-0.162D-01-0.303D-01-0.937D-01 Coeff: 0.902D-01 0.105D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=6.85D-07 DE=-3.75D-12 OVMax= 2.53D-06 Cycle 9 Pass 1 IDiag 1: E= -250.560745848164 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560745848164 IErMin= 9 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 3.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.397D-02 0.166D-02-0.705D-02-0.176D-01-0.137D+00 Coeff-Com: -0.142D+00 0.585D+00 0.713D+00 Coeff: -0.305D-03 0.397D-02 0.166D-02-0.705D-02-0.176D-01-0.137D+00 Coeff: -0.142D+00 0.585D+00 0.713D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=3.60D-07 DE=-1.71D-13 OVMax= 1.49D-06 Cycle 10 Pass 1 IDiag 1: E= -250.560745848167 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560745848167 IErMin=10 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 2.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-04 0.475D-03 0.729D-03 0.599D-02 0.137D-01-0.859D-02 Coeff-Com: -0.127D+00-0.281D+00 0.180D+00 0.122D+01 Coeff: -0.650D-04 0.475D-03 0.729D-03 0.599D-02 0.137D-01-0.859D-02 Coeff: -0.127D+00-0.281D+00 0.180D+00 0.122D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=4.36D-07 DE=-3.81D-12 OVMax= 1.88D-06 Cycle 11 Pass 1 IDiag 1: E= -250.560745848167 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.560745848167 IErMin=11 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 6.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-04-0.102D-02-0.415D-03 0.220D-02 0.882D-02 0.320D-01 Coeff-Com: 0.171D-01-0.188D+00-0.236D+00 0.279D+00 0.109D+01 Coeff: 0.720D-04-0.102D-02-0.415D-03 0.220D-02 0.882D-02 0.320D-01 Coeff: 0.171D-01-0.188D+00-0.236D+00 0.279D+00 0.109D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.95D-07 DE= 8.53D-13 OVMax= 8.89D-07 Cycle 12 Pass 1 IDiag 1: E= -250.560745848167 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.67D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -250.560745848167 IErMin=12 ErrMin= 6.67D-09 ErrMax= 6.67D-09 EMaxC= 1.00D-01 BMatC= 6.47D-15 BMatP= 2.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-04-0.682D-03-0.411D-03-0.229D-03 0.249D-02 0.192D-01 Coeff-Com: 0.390D-01-0.385D-01-0.179D+00-0.968D-01 0.602D+00 0.652D+00 Coeff: 0.553D-04-0.682D-03-0.411D-03-0.229D-03 0.249D-02 0.192D-01 Coeff: 0.390D-01-0.385D-01-0.179D+00-0.968D-01 0.602D+00 0.652D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=5.59D-08 DE=-2.27D-13 OVMax= 2.33D-07 SCF Done: E(UB+HF-LYP) = -250.560745848 A.U. after 12 cycles Convg = 0.4436D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489570806604D+02 PE=-1.040631890783D+03 EE= 3.158680279979D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:22:20 2008, MaxMem= 62914560 cpu: 46.3 (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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 1 21:22:21 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 21:22:22 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 21:22:29 2008, MaxMem= 62914560 cpu: 10.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18216361D+00-5.67187053D-03 7.19017942D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002361 0.000024087 0.000002102 2 6 0.000008439 -0.000016530 -0.000010630 3 6 -0.000001915 0.000000556 0.000020085 4 6 0.000002773 0.000010739 -0.000014398 5 6 0.000001578 -0.000028826 -0.000020269 6 7 -0.000018257 0.000002731 0.000097124 7 1 0.000004668 0.000000089 -0.000006268 8 1 0.000000877 -0.000010592 0.000004766 9 1 -0.000000475 -0.000001396 0.000002126 10 1 0.000004049 -0.000000275 0.000000765 11 1 -0.000000022 0.000015066 0.000013068 12 1 0.000023181 -0.000261185 -0.000191148 13 1 -0.000025125 0.000198327 0.000140038 14 1 0.000009763 0.000269652 -0.000178965 15 1 -0.000011895 -0.000202444 0.000141605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269652 RMS 0.000087471 Leave Link 716 at Sun Jun 1 21:22:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015710 RMS 0.000005102 Search for a local minimum. Step number 48 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.36D+00 RLast= 6.99D-03 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00062 0.00080 0.00192 0.00222 0.00402 Eigenvalues --- 0.00552 0.00891 0.01249 0.01514 0.01701 Eigenvalues --- 0.01730 0.01791 0.01982 0.02246 0.02527 Eigenvalues --- 0.03002 0.04816 0.08939 0.11137 0.13709 Eigenvalues --- 0.14242 0.15159 0.15999 0.17481 0.20952 Eigenvalues --- 0.22775 0.30945 0.35145 0.35251 0.35279 Eigenvalues --- 0.35361 0.35739 0.38321 0.38705 0.40116 Eigenvalues --- 0.44123 0.44906 0.45560 0.674211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.64139839D-08. Quartic linear search produced a step of 0.57468. Iteration 1 RMS(Cart)= 0.00031314 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 -0.00001 0.00003 0.00000 0.00003 2.62813 R2 2.66264 -0.00001 -0.00012 -0.00003 -0.00016 2.66249 R3 2.06480 0.00000 -0.00001 0.00000 -0.00001 2.06479 R4 6.18864 0.00000 0.00090 -0.00034 0.00056 6.18921 R5 2.73158 0.00000 -0.00004 0.00001 -0.00003 2.73156 R6 2.06559 0.00000 -0.00001 0.00000 0.00000 2.06559 R7 2.73146 0.00000 -0.00005 0.00001 -0.00003 2.73143 R8 2.05604 -0.00001 0.00002 -0.00001 0.00002 2.05605 R9 2.62808 0.00000 0.00003 0.00000 0.00004 2.62812 R10 2.06562 0.00000 -0.00001 0.00001 0.00000 2.06562 R11 2.66281 -0.00001 -0.00010 -0.00004 -0.00014 2.66267 R12 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R13 6.18358 0.00000 -0.00058 -0.00052 -0.00110 6.18248 R14 4.53454 0.00001 -0.00035 0.00045 0.00010 4.53464 R15 4.53705 0.00000 -0.00067 -0.00023 -0.00090 4.53615 R16 1.42871 -0.00001 0.00002 -0.00002 -0.00001 1.42871 R17 1.42859 0.00000 0.00003 0.00000 0.00003 1.42862 A1 2.18395 0.00000 -0.00001 0.00001 0.00000 2.18395 A2 2.09639 -0.00001 -0.00001 -0.00003 -0.00004 2.09635 A3 2.00285 0.00000 0.00002 0.00002 0.00004 2.00289 A4 1.43212 0.00000 0.00038 -0.00021 0.00018 1.43229 A5 2.10448 0.00000 -0.00005 0.00000 -0.00005 2.10443 A6 2.07631 0.00000 0.00001 0.00000 0.00001 2.07632 A7 2.10239 0.00000 0.00004 0.00001 0.00005 2.10243 A8 2.01148 -0.00001 0.00006 -0.00002 0.00004 2.01152 A9 2.13584 0.00000 -0.00003 0.00001 -0.00002 2.13583 A10 2.13586 0.00000 -0.00003 0.00001 -0.00002 2.13584 A11 2.10461 0.00000 -0.00004 0.00001 -0.00004 2.10457 A12 2.10235 0.00000 0.00003 0.00000 0.00003 2.10238 A13 2.07622 0.00000 0.00001 0.00000 0.00001 2.07623 A14 2.18381 0.00000 -0.00002 0.00000 -0.00002 2.18379 A15 2.09660 -0.00001 -0.00002 -0.00006 -0.00008 2.09653 A16 2.00277 0.00001 0.00004 0.00006 0.00010 2.00287 A17 1.43381 0.00002 0.00019 0.00006 0.00025 1.43406 A18 1.97803 0.00000 0.00007 0.00000 0.00008 1.97811 A19 2.03614 -0.00001 -0.00020 0.00002 -0.00018 2.03597 A20 2.03845 0.00001 -0.00054 0.00036 -0.00019 2.03827 A21 1.25770 0.00000 -0.00026 0.00027 0.00001 1.25771 A22 2.73058 0.00001 0.00007 -0.00042 -0.00035 2.73024 A23 3.12705 0.00000 -0.00016 -0.00031 -0.00048 3.12657 A24 2.73131 -0.00001 0.00013 -0.00064 -0.00050 2.73080 A25 3.12902 -0.00001 0.00014 -0.00057 -0.00043 3.12859 A26 2.69448 0.00001 0.00047 -0.00009 0.00038 2.69486 A27 2.68703 0.00000 0.00001 -0.00004 -0.00003 2.68701 D1 -0.00016 0.00000 0.00012 0.00006 0.00019 0.00002 D2 3.14151 0.00000 0.00006 0.00001 0.00007 3.14159 D3 -3.14109 0.00000 0.00002 -0.00008 -0.00006 -3.14116 D4 0.00058 -0.00001 -0.00005 -0.00012 -0.00017 0.00041 D5 -2.13793 0.00000 0.00009 -0.00050 -0.00040 -2.13834 D6 0.62763 0.00000 0.00029 -0.00057 -0.00028 0.62735 D7 -0.00054 0.00000 -0.00010 0.00001 -0.00009 -0.00063 D8 2.41719 -0.00001 -0.00015 -0.00022 -0.00037 2.41681 D9 3.14042 0.00001 0.00000 0.00014 0.00014 3.14056 D10 -0.72503 0.00000 -0.00005 -0.00009 -0.00014 -0.72517 D11 0.63969 0.00000 -0.00007 0.00010 0.00004 0.63972 D12 0.00048 0.00000 -0.00002 -0.00006 -0.00009 0.00039 D13 -3.14066 0.00000 -0.00008 -0.00003 -0.00011 -3.14077 D14 -3.14120 0.00000 0.00004 -0.00002 0.00003 -3.14117 D15 0.00085 0.00000 -0.00001 0.00002 0.00001 0.00086 D16 -0.00008 0.00000 -0.00009 0.00000 -0.00009 -0.00017 D17 3.14134 0.00000 -0.00002 0.00007 0.00005 3.14139 D18 3.14106 0.00000 -0.00003 -0.00004 -0.00006 3.14099 D19 -0.00071 0.00000 0.00004 0.00004 0.00007 -0.00064 D20 -0.00069 0.00000 0.00011 0.00008 0.00019 -0.00051 D21 3.14152 0.00000 0.00001 -0.00007 -0.00006 3.14146 D22 3.14107 0.00000 0.00004 0.00001 0.00005 3.14112 D23 0.00010 0.00000 -0.00006 -0.00014 -0.00020 -0.00009 D24 -2.12626 0.00000 0.00049 -0.00048 0.00001 -2.12625 D25 0.63326 0.00000 0.00041 -0.00059 -0.00018 0.63308 D26 0.00097 0.00000 -0.00001 -0.00008 -0.00009 0.00088 D27 2.42866 0.00000 0.00066 -0.00033 0.00033 2.42899 D28 -3.14121 0.00000 0.00008 0.00006 0.00014 -3.14107 D29 -0.71353 0.00001 0.00076 -0.00019 0.00057 -0.71296 D30 0.64844 0.00000 0.00024 0.00018 0.00043 0.64887 D31 -2.38508 0.00000 0.00154 0.00059 0.00212 -2.38295 D32 1.96847 0.00000 0.00149 0.00071 0.00220 1.97067 D33 -2.38196 0.00000 0.00225 0.00019 0.00244 -2.37952 D34 1.96639 0.00000 0.00148 0.00055 0.00203 1.96842 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-3.046842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,6) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,12) 3.2749 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4455 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R8 R(3,7) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3907 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0931 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4091 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,14) 3.2722 -DE/DX = 0.0 ! ! R14 R(6,12) 2.3996 -DE/DX = 0.0 ! ! R15 R(6,14) 2.4009 -DE/DX = 0.0 ! ! R16 R(12,13) 0.756 -DE/DX = 0.0 ! ! R17 R(14,15) 0.756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.1312 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1142 -DE/DX = 0.0 ! ! A3 A(6,1,8) 114.7546 -DE/DX = 0.0 ! ! A4 A(8,1,12) 82.0543 -DE/DX = 0.0 ! ! A5 A(1,2,3) 120.5781 -DE/DX = 0.0 ! ! A6 A(1,2,9) 118.9639 -DE/DX = 0.0 ! ! A7 A(3,2,9) 120.458 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.2494 -DE/DX = 0.0 ! ! A9 A(2,3,7) 122.3748 -DE/DX = 0.0 ! ! A10 A(4,3,7) 122.3758 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.5852 -DE/DX = 0.0 ! ! A12 A(3,4,10) 120.456 -DE/DX = 0.0 ! ! A13 A(5,4,10) 118.9588 -DE/DX = 0.0 ! ! A14 A(4,5,6) 125.1234 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.1264 -DE/DX = 0.0 ! ! A16 A(6,5,11) 114.7502 -DE/DX = 0.0 ! ! A17 A(11,5,14) 82.1513 -DE/DX = 0.0 ! ! A18 A(1,6,5) 113.3328 -DE/DX = 0.0 ! ! A19 A(1,6,14) 116.6625 -DE/DX = 0.0 ! ! A20 A(5,6,12) 116.7947 -DE/DX = 0.0 ! ! A21 A(12,6,14) 72.0608 -DE/DX = 0.0 ! ! A22 A(1,12,13) 156.4509 -DE/DX = 0.0 ! ! A23 A(6,12,13) 179.1666 -DE/DX = 0.0 ! ! A24 A(5,14,15) 156.4924 -DE/DX = 0.0 ! ! A25 A(6,14,15) 179.2797 -DE/DX = 0.0 ! ! A26 L(2,1,12,8,-2) 154.3825 -DE/DX = 0.0 ! ! A27 L(4,5,14,11,-2) 153.9556 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0093 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9955 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9714 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0334 -DE/DX = 0.0 ! ! D5 D(3,2,12,13) -122.4946 -DE/DX = 0.0 ! ! D6 D(9,2,12,13) 35.9603 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0309 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 138.4946 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.933 -DE/DX = 0.0 ! ! D10 D(8,1,6,14) -41.5414 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 36.6513 -DE/DX = 0.0 ! ! D12 D(1,2,3,4) 0.0275 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -179.9464 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -179.9774 -DE/DX = 0.0 ! ! D15 D(9,2,3,7) 0.0487 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -0.0047 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 179.9854 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 179.9692 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -0.0407 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.0398 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 179.9961 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 179.97 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.0059 -DE/DX = 0.0 ! ! D24 D(3,4,14,15) -121.8259 -DE/DX = 0.0 ! ! D25 D(10,4,14,15) 36.283 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.0558 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 139.152 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -179.9783 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -40.8821 -DE/DX = 0.0 ! ! D30 D(11,5,14,15) 37.153 -DE/DX = 0.0 ! ! D31 D(5,6,12,13) -136.6548 -DE/DX = 0.0 ! ! D32 D(14,6,12,13) 112.7849 -DE/DX = 0.0 ! ! D33 D(1,6,14,15) -136.476 -DE/DX = 0.0 ! ! D34 D(12,6,14,15) 112.666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 13 1.922 Angstoms. Leave Link 103 at Sun Jun 1 21:22:31 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 0.633061 -0.526599 -0.494507 2 6 0 0.307366 -0.555395 0.857238 3 6 0 1.213155 -0.011292 1.843618 4 6 0 2.438907 0.543563 1.315485 5 6 0 2.688384 0.533598 -0.052642 6 7 0 1.821048 0.008275 -1.031073 7 1 0 0.988409 -0.019244 2.908131 8 1 0 -0.057491 -0.939631 -1.233706 9 1 0 -0.644975 -0.996258 1.162977 10 1 0 3.184621 0.978021 1.986290 11 1 0 3.617461 0.955126 -0.443754 12 1 0 1.592456 1.266203 -3.061668 13 1 0 1.509564 1.660889 -3.701162 14 1 0 2.864053 -1.240974 -2.796253 15 1 0 3.200933 -1.632898 -3.347987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390726 0.000000 3 C 2.463509 1.445492 0.000000 4 C 2.771714 2.441550 1.445426 0.000000 5 C 2.354488 2.771828 2.463535 1.390722 0.000000 6 N 1.409009 2.484889 2.938326 2.484877 1.409100 7 H 3.458558 2.226531 1.088009 2.226481 3.458573 8 H 1.092645 2.157036 3.456338 3.863967 3.332438 9 H 2.145042 1.093064 2.210447 3.450309 3.863867 10 H 3.863767 3.450321 2.210379 1.093079 2.144995 11 H 3.332376 3.864062 3.456403 2.157150 1.092629 12 H 3.274888 4.508603 5.083079 4.516432 3.285119 13 H 3.979447 5.209242 5.799020 5.222915 3.996511 14 H 3.284158 4.511614 5.076020 4.502412 3.272211 15 H 3.995024 5.217055 5.790823 5.202465 3.976897 6 7 8 9 10 6 N 0.000000 7 H 4.026335 0.000000 8 H 2.113882 4.369878 0.000000 9 H 3.450247 2.582259 2.468285 0.000000 10 H 3.450249 2.582185 4.955507 4.386505 0.000000 11 H 2.113899 4.369948 4.209442 4.955586 2.468398 12 H 2.399574 6.136428 3.305976 5.288898 5.300936 13 H 3.155556 6.839386 3.912379 5.946622 5.968186 14 H 2.400905 6.127859 3.326827 5.296098 5.281990 15 H 3.156838 6.829214 3.945648 5.961972 5.938996 11 12 13 14 15 11 H 0.000000 12 H 3.324287 0.000000 13 H 3.943607 0.756043 0.000000 14 H 3.305258 2.823711 3.327809 0.000000 15 H 3.912280 3.327757 3.719476 0.755978 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1233049 3.2366549 2.1707612 Leave Link 202 at Sun Jun 1 21:22:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10436 -10.01876 -10.01875 -10.00434 -10.00432 Alpha occ. eigenvalues -- -9.98762 -0.70816 -0.58348 -0.55649 -0.43162 Alpha occ. eigenvalues -- -0.41207 -0.32246 -0.27999 -0.26585 -0.25928 Alpha occ. eigenvalues -- -0.25711 -0.23133 -0.20028 -0.18366 -0.15294 Alpha occ. eigenvalues -- -0.08407 -0.07186 -0.05379 0.09827 Alpha virt. eigenvalues -- 0.18392 0.27604 0.29771 0.31197 0.31344 Alpha virt. eigenvalues -- 0.31927 0.32465 0.34805 0.35110 0.41207 Alpha virt. eigenvalues -- 0.41948 0.43922 0.44854 0.48428 0.49244 Alpha virt. eigenvalues -- 0.52876 0.54326 0.54479 0.54927 0.60151 Alpha virt. eigenvalues -- 0.60644 0.60858 0.61967 0.66602 0.67333 Alpha virt. eigenvalues -- 0.71882 0.74530 0.79578 0.82521 0.83519 Alpha virt. eigenvalues -- 0.83603 0.86088 0.90101 0.98894 1.05653 Alpha virt. eigenvalues -- 1.07911 1.23843 1.24557 1.26876 1.27400 Alpha virt. eigenvalues -- 1.32927 1.35931 1.38691 1.43901 1.45303 Alpha virt. eigenvalues -- 1.54100 1.65159 1.89434 Beta occ. eigenvalues -- -14.09595 -10.01747 -10.01745 -10.00451 -10.00449 Beta occ. eigenvalues -- -9.98073 -0.69638 -0.57229 -0.55244 -0.41989 Beta occ. eigenvalues -- -0.40997 -0.31946 -0.27638 -0.26547 -0.25647 Beta occ. eigenvalues -- -0.25569 -0.23021 -0.19659 -0.16324 -0.15008 Beta occ. eigenvalues -- -0.06079 -0.04581 -0.04333 Beta virt. eigenvalues -- 0.18403 0.18740 0.27805 0.30907 0.31798 Beta virt. eigenvalues -- 0.32017 0.32683 0.33231 0.35052 0.35187 Beta virt. eigenvalues -- 0.41513 0.42258 0.43951 0.45108 0.49201 Beta virt. eigenvalues -- 0.49312 0.53287 0.55065 0.55230 0.55865 Beta virt. eigenvalues -- 0.60424 0.60967 0.61150 0.63413 0.67302 Beta virt. eigenvalues -- 0.67506 0.72275 0.74968 0.79708 0.82685 Beta virt. eigenvalues -- 0.84045 0.84856 0.86350 0.90347 1.00264 Beta virt. eigenvalues -- 1.05992 1.08277 1.24657 1.24709 1.27076 Beta virt. eigenvalues -- 1.27722 1.33167 1.35928 1.38707 1.44052 Beta virt. eigenvalues -- 1.45370 1.54092 1.65424 1.90531 Alpha Molecular Orbital Coefficients 19 20 21 22 23 O O O O O EIGENVALUES -- -0.18366 -0.15294 -0.08407 -0.07186 -0.05379 1 1 C 1S -0.00005 -0.00471 0.00000 -0.00002 -0.02569 2 2S 0.00008 0.01039 0.00001 0.00006 0.06504 3 3S 0.00034 0.05010 -0.00012 0.00006 0.10476 4 4PX -0.12411 0.21864 0.05601 -0.16001 0.13488 5 4PY 0.25169 0.11348 -0.11371 0.32445 0.05093 6 4PZ -0.02419 0.05685 0.01128 -0.03181 -0.15465 7 5PX -0.04120 0.08346 0.03200 -0.06677 -0.01621 8 5PY 0.08304 0.04228 -0.06453 0.13555 0.00260 9 5PZ -0.00779 0.01090 0.00599 -0.01294 0.11019 10 2 C 1S 0.00002 0.00813 0.00000 0.00001 0.02400 11 2S -0.00005 -0.01484 -0.00001 -0.00001 -0.04855 12 3S -0.00021 -0.02109 0.00022 -0.00025 -0.20014 13 4PX -0.10117 -0.22336 -0.09965 -0.15315 -0.04400 14 4PY 0.20454 -0.12275 0.20173 0.30970 -0.00445 15 4PZ -0.02033 -0.12638 -0.01988 -0.03013 0.18070 16 5PX -0.02716 -0.08292 -0.04322 -0.06920 0.01105 17 5PY 0.05532 -0.04328 0.08741 0.13986 0.01475 18 5PZ -0.00513 -0.02342 -0.00886 -0.01360 0.09748 19 3 C 1S 0.00003 0.00001 -0.00002 0.00000 0.00044 20 2S -0.00005 -0.00001 0.00006 0.00001 0.00567 21 3S -0.00031 -0.00005 0.00006 0.00000 -0.05884 22 4PX -0.09581 0.29873 -0.19054 0.00000 0.00782 23 4PY 0.19311 0.15411 0.38512 0.00018 0.00050 24 4PZ -0.01806 0.06430 -0.03734 -0.00003 -0.03777 25 5PX -0.02851 0.04632 -0.08043 -0.00004 0.00192 26 5PY 0.05791 0.02392 0.16205 0.00009 0.00019 27 5PZ -0.00547 0.00998 -0.01562 0.00004 -0.00913 28 4 C 1S 0.00004 -0.00812 0.00001 0.00002 0.02400 29 2S -0.00011 0.01483 -0.00002 -0.00005 -0.04855 30 3S -0.00004 0.02104 -0.00022 -0.00022 -0.20009 31 4PX -0.10084 -0.25501 -0.09985 0.15308 -0.03292 32 4PY 0.20472 -0.12373 0.20195 -0.30949 0.00205 33 4PZ -0.02024 0.02345 -0.01981 0.03037 0.18305 34 5PX -0.02729 -0.08520 -0.04348 0.06911 -0.04948 35 5PY 0.05522 -0.04337 0.08742 -0.13982 -0.01589 36 5PZ -0.00551 -0.01271 -0.00839 0.01371 0.08435 37 5 C 1S -0.00004 0.00468 0.00000 0.00001 -0.02569 38 2S 0.00011 -0.01033 -0.00004 -0.00001 0.06505 39 3S 0.00010 -0.05002 0.00009 0.00001 0.10478 40 4PX -0.12479 0.22233 0.05616 0.16063 -0.06049 41 4PY 0.25133 0.11399 -0.11331 -0.32431 -0.04890 42 4PZ -0.02426 0.03803 0.01121 0.03153 -0.19665 43 5PX -0.04107 0.08054 0.03182 0.06710 -0.02971 44 5PY 0.08307 0.04235 -0.06439 -0.13545 -0.00442 45 5PZ -0.00824 0.02442 0.00676 0.01335 0.10714 46 6 N 1S 0.00007 0.00002 -0.00006 0.00009 0.08277 47 2S -0.00015 -0.00004 0.00013 -0.00017 -0.17843 48 3S -0.00016 -0.00007 0.00027 -0.00036 -0.28108 49 4PX -0.14888 -0.24398 0.18648 -0.00019 -0.11647 50 4PY 0.30063 -0.12583 -0.37661 -0.00020 -0.00395 51 4PZ -0.02906 -0.05234 0.03667 0.00057 0.55148 52 5PX -0.04707 -0.03038 0.08260 -0.00008 -0.04730 53 5PY 0.09490 -0.01567 -0.16649 -0.00010 -0.00160 54 5PZ -0.00922 -0.00650 0.01623 0.00019 0.22369 55 7 H 1S 0.00041 0.00004 0.00007 -0.00002 -0.04045 56 2S 0.00044 0.00005 -0.00002 -0.00008 -0.05607 57 8 H 1S -0.00017 -0.14672 -0.00002 0.00003 0.06750 58 2S -0.00020 -0.13731 -0.00008 0.00022 0.13199 59 9 H 1S -0.00007 0.13744 -0.00009 0.00008 0.04810 60 2S 0.00000 0.12525 -0.00011 0.00011 0.09442 61 10 H 1S 0.00003 -0.13744 -0.00004 0.00001 0.04812 62 2S 0.00009 -0.12525 -0.00001 0.00005 0.09446 63 11 H 1S -0.00020 0.14670 -0.00003 0.00016 0.06746 64 2S -0.00027 0.13728 0.00010 0.00020 0.13190 65 12 H 1S -0.02464 0.00002 0.01028 -0.00003 0.01849 66 2S -0.00704 0.00005 -0.01141 -0.00015 -0.06307 67 13 H 1S -0.03309 0.00002 0.02409 -0.00003 0.05574 68 2S -0.04514 -0.00006 0.04455 0.00008 0.13052 69 14 H 1S 0.02502 0.00000 -0.01042 -0.00005 0.01832 70 2S 0.00709 -0.00006 0.01164 -0.00013 -0.06269 71 15 H 1S 0.03362 0.00002 -0.02442 -0.00006 0.05531 72 2S 0.04591 0.00012 -0.04523 0.00001 0.12959 24 25 26 27 28 O V V V V EIGENVALUES -- 0.09827 0.18392 0.27604 0.29771 0.31197 1 1 C 1S -0.00005 0.00001 -0.00535 -0.00009 -0.00100 2 2S 0.00010 -0.00001 0.02284 -0.00015 0.00051 3 3S 0.00049 0.00003 0.30502 0.00227 0.02212 4 4PX 0.11402 -0.17044 -0.10724 0.14308 -0.03099 5 4PY -0.23077 0.34496 -0.05964 -0.28886 0.06236 6 4PZ 0.02253 -0.03366 -0.05538 0.02833 -0.00593 7 5PX 0.07774 -0.21116 -0.09771 0.23315 -0.17532 8 5PY -0.15846 0.42762 -0.01224 -0.47020 0.37492 9 5PZ 0.01611 -0.04135 0.35588 0.05130 -0.01363 10 2 C 1S 0.00000 0.00000 -0.00070 0.00017 0.00087 11 2S 0.00001 0.00003 0.04928 -0.00016 -0.00059 12 3S -0.00017 -0.00031 -0.37495 -0.00433 -0.02153 13 4PX 0.08511 0.16596 -0.04252 -0.14990 0.05498 14 4PY -0.17224 -0.33577 -0.02183 0.30474 -0.10394 15 4PZ 0.01681 0.03275 -0.01640 -0.02987 0.01038 16 5PX 0.10698 0.21740 -0.33195 -0.29931 0.15402 17 5PY -0.21569 -0.44034 -0.15156 0.60517 -0.31785 18 5PZ 0.02175 0.04320 0.12426 -0.05537 0.04847 19 3 C 1S -0.00002 -0.00001 -0.02898 0.00016 0.00132 20 2S 0.00006 0.00004 0.05411 -0.00026 -0.00119 21 3S 0.00013 0.00012 0.56275 -0.00336 -0.03169 22 4PX -0.20094 0.00009 -0.00369 0.13493 -0.04707 23 4PY 0.40616 -0.00004 -0.00063 -0.27307 0.09289 24 4PZ -0.03945 0.00000 0.01912 0.02604 -0.01168 25 5PX -0.22469 0.00022 0.04008 0.29956 -0.14035 26 5PY 0.45543 -0.00015 0.00015 -0.60263 0.26248 27 5PZ -0.04394 -0.00007 -0.18853 0.05904 -0.01549 28 4 C 1S -0.00003 -0.00001 -0.00060 -0.00014 -0.00152 29 2S 0.00004 0.00005 0.04920 -0.00020 0.00051 30 3S 0.00086 -0.00010 -0.37723 0.00613 0.04270 31 4PX 0.08512 -0.16616 0.04492 -0.15073 0.05254 32 4PY -0.17199 0.33580 0.02285 0.30435 -0.10488 33 4PZ 0.01667 -0.03279 0.00252 -0.02993 0.01167 34 5PX 0.10721 -0.21787 0.25196 -0.30054 0.13684 35 5PY -0.21554 0.44037 0.15086 0.60383 -0.32940 36 5PZ 0.02028 -0.04303 0.25188 -0.06418 0.01587 37 5 C 1S 0.00000 0.00005 -0.00549 0.00019 0.00069 38 2S 0.00009 -0.00008 0.02303 0.00018 0.00030 39 3S -0.00050 -0.00039 0.30734 -0.00600 -0.01911 40 4PX 0.11422 0.17076 0.12111 0.14227 -0.03213 41 4PY -0.23087 -0.34467 0.05895 -0.28938 0.06129 42 4PZ 0.02257 0.03379 -0.00644 0.02812 -0.00748 43 5PX 0.07834 0.21171 -0.05545 0.23628 -0.16478 44 5PY -0.15853 -0.42727 0.00711 -0.46975 0.37592 45 5PZ 0.01431 0.04191 0.36736 0.03963 -0.05584 46 6 N 1S 0.00001 -0.00006 -0.06337 0.00013 0.00037 47 2S 0.00001 0.00013 0.15680 -0.00035 -0.00070 48 3S -0.00019 0.00033 0.39709 -0.00041 -0.00298 49 4PX -0.19228 0.00006 0.02223 -0.10859 0.12727 50 4PY 0.38870 -0.00007 0.00020 0.21996 -0.25408 51 4PZ -0.03819 0.00000 -0.10404 -0.02131 0.02436 52 5PX -0.15951 0.00004 0.03765 -0.16295 0.15200 53 5PY 0.32151 -0.00007 0.00096 0.32641 -0.30943 54 5PZ -0.03161 -0.00007 -0.17592 -0.03164 0.02880 55 7 H 1S -0.00006 -0.00002 -0.02165 0.00023 0.00021 56 2S -0.00022 -0.00002 -0.18030 0.00206 0.00335 57 8 H 1S -0.00009 0.00006 -0.00881 -0.00006 0.00015 58 2S -0.00016 0.00024 -0.14171 0.00344 0.01104 59 9 H 1S -0.00005 0.00002 -0.02302 0.00013 0.00000 60 2S -0.00006 -0.00009 -0.34709 0.00135 0.00270 61 10 H 1S -0.00006 -0.00004 -0.02302 0.00014 0.00016 62 2S -0.00019 -0.00013 -0.34750 0.00240 0.00697 63 11 H 1S -0.00001 0.00005 -0.00876 0.00021 0.00068 64 2S -0.00031 0.00002 -0.14158 -0.00139 -0.00861 65 12 H 1S 0.00684 -0.00007 -0.12045 0.08542 0.16597 66 2S 0.05260 -0.00055 -0.92946 0.43846 1.00804 67 13 H 1S -0.02085 -0.00017 0.10093 -0.03357 -0.06952 68 2S -0.07572 0.00028 0.94507 -0.46563 -1.02700 69 14 H 1S -0.00693 -0.00003 -0.12099 -0.08530 -0.16660 70 2S -0.05335 -0.00026 -0.93199 -0.43663 -1.01232 71 15 H 1S 0.02105 -0.00022 0.10121 0.03329 0.06976 72 2S 0.07662 -0.00006 0.94788 0.46383 1.03122 29 V EIGENVALUES -- 0.31344 1 1 C 1S 0.04822 2 2S -0.07400 3 3S -0.88424 4 4PX 0.01155 5 4PY 0.02004 6 4PZ 0.14034 7 5PX 0.06782 8 5PY 0.04404 9 5PZ 0.07523 10 2 C 1S 0.04558 11 2S -0.04735 12 3S -1.09190 13 4PX 0.00814 14 4PY -0.00853 15 4PZ -0.11764 16 5PX -0.91387 17 5PY -0.53510 18 5PZ -0.82149 19 3 C 1S -0.12065 20 2S 0.07908 21 3S 3.01596 22 4PX -0.03470 23 4PY -0.00044 24 4PZ 0.16175 25 5PX 0.27972 26 5PY 0.01146 27 5PZ -1.33214 28 4 C 1S 0.04541 29 2S -0.04722 30 3S -1.08810 31 4PX 0.04124 32 4PY 0.00851 33 4PZ -0.11043 34 5PX 1.16753 35 5PY 0.53742 36 5PZ -0.37558 37 5 C 1S 0.04836 38 2S -0.07413 39 3S -0.88720 40 4PX -0.06788 41 4PY -0.02086 42 4PZ 0.12323 43 5PX -0.09294 44 5PY -0.03803 45 5PZ 0.03864 46 6 N 1S -0.04193 47 2S 0.05163 48 3S 0.53260 49 4PX -0.02271 50 4PY -0.00259 51 4PZ 0.11254 52 5PX -0.05611 53 5PY -0.00407 54 5PZ 0.27165 55 7 H 1S 0.00742 56 2S 0.06714 57 8 H 1S -0.00877 58 2S 0.34059 59 9 H 1S 0.01430 60 2S -0.06660 61 10 H 1S 0.01430 62 2S -0.06618 63 11 H 1S -0.00878 64 2S 0.33973 65 12 H 1S 0.01818 66 2S 0.19806 67 13 H 1S -0.00504 68 2S -0.17766 69 14 H 1S 0.01540 70 2S 0.18048 71 15 H 1S -0.00393 72 2S -0.15998 Beta Molecular Orbital Coefficients. 19 20 21 22 23 O O O O O EIGENVALUES -- -0.16324 -0.15008 -0.06079 -0.04581 -0.04333 1 1 C 1S -0.00002 -0.00607 0.00002 -0.00026 -0.02585 2 2S 0.00002 0.01379 -0.00006 0.00063 0.06581 3 3S 0.00023 0.05928 -0.00011 0.00106 0.09617 4 4PX -0.12655 0.22110 0.15401 -0.07407 0.13192 5 4PY 0.25625 0.11464 -0.31227 0.15331 0.04840 6 4PZ -0.02487 0.05528 0.03063 -0.01652 -0.14593 7 5PX -0.04398 0.08234 0.06429 -0.05215 -0.01700 8 5PY 0.08863 0.04161 -0.13049 0.10499 0.00156 9 5PZ -0.00841 0.00924 0.01245 -0.00873 0.11715 10 2 C 1S 0.00001 0.00928 -0.00002 0.00024 0.02433 11 2S -0.00002 -0.01786 0.00002 -0.00049 -0.04962 12 3S -0.00013 -0.02931 0.00027 -0.00224 -0.20297 13 4PX -0.11263 -0.22402 0.15762 0.10754 -0.04222 14 4PY 0.22801 -0.12321 -0.31875 -0.21851 -0.00146 15 4PZ -0.02238 -0.12857 0.03099 0.02322 0.17490 16 5PX -0.03392 -0.08167 0.07343 0.06175 0.00967 17 5PY 0.06898 -0.04262 -0.14839 -0.12454 0.01556 18 5PZ -0.00648 -0.02327 0.01439 0.01348 0.09686 19 3 C 1S 0.00001 0.00001 0.00000 0.00003 0.00062 20 2S -0.00001 -0.00001 -0.00001 -0.00001 0.00502 21 3S -0.00021 -0.00006 0.00003 -0.00055 -0.05658 22 4PX -0.08706 0.29288 -0.00017 0.16182 0.00509 23 4PY 0.17544 0.15112 0.00020 -0.32696 0.00364 24 4PZ -0.01675 0.06305 0.00000 0.03139 -0.03260 25 5PX -0.02667 0.04334 -0.00005 0.06985 0.00026 26 5PY 0.05420 0.02239 0.00005 -0.14057 0.00152 27 5PZ -0.00521 0.00934 -0.00005 0.01353 -0.00467 28 4 C 1S 0.00003 -0.00928 -0.00003 0.00023 0.02433 29 2S -0.00008 0.01785 0.00005 -0.00047 -0.04962 30 3S 0.00000 0.02926 0.00027 -0.00170 -0.20292 31 4PX -0.11251 -0.25648 -0.15781 0.10748 -0.03433 32 4PY 0.22811 -0.12424 0.31903 -0.21799 0.00344 33 4PZ -0.02235 0.02517 -0.03130 0.02310 0.17658 34 5PX -0.03399 -0.08400 -0.07344 0.06131 -0.04922 35 5PY 0.06893 -0.04272 0.14862 -0.12450 -0.01418 36 5PZ -0.00682 -0.01233 -0.01456 0.01275 0.08410 37 5 C 1S -0.00003 0.00605 0.00000 -0.00026 -0.02586 38 2S 0.00007 -0.01373 0.00000 0.00070 0.06582 39 3S 0.00005 -0.05921 -0.00001 0.00079 0.09620 40 4PX -0.12699 0.22396 -0.15442 -0.07646 -0.05979 41 4PY 0.25598 0.11510 0.31181 0.15263 -0.04956 42 4PZ -0.02491 0.04049 -0.03032 -0.01693 -0.18715 43 5PX -0.04388 0.07885 -0.06450 -0.05224 -0.03073 44 5PY 0.08863 0.04164 0.13016 0.10506 -0.00561 45 5PZ -0.00884 0.02548 -0.01289 -0.00972 0.11406 46 6 N 1S 0.00005 0.00002 -0.00009 0.00090 0.08481 47 2S -0.00009 -0.00004 0.00019 -0.00193 -0.18253 48 3S -0.00012 -0.00006 0.00033 -0.00298 -0.27468 49 4PX -0.12019 -0.24257 0.00036 -0.17419 -0.11400 50 4PY 0.24294 -0.12502 -0.00019 0.34945 -0.00732 51 4PZ -0.02354 -0.05205 -0.00055 -0.02862 0.54809 52 5PX -0.04062 -0.02821 0.00014 -0.08072 -0.04879 53 5PY 0.08191 -0.01453 -0.00008 0.16163 -0.00324 54 5PZ -0.00799 -0.00604 -0.00020 -0.01344 0.23452 55 7 H 1S 0.00021 0.00005 0.00002 -0.00044 -0.03810 56 2S 0.00027 0.00005 0.00007 -0.00059 -0.05725 57 8 H 1S -0.00003 -0.14767 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0.00146 0.01636 -0.00483 58 2S 0.05642 -0.00321 0.00101 0.02725 -0.01230 59 9 H 1S 0.01406 -0.00748 -0.00335 0.00372 -0.01102 60 2S 0.04751 -0.01229 -0.00463 0.01495 -0.00062 61 10 H 1S 0.02051 0.00533 0.00326 0.00648 -0.01103 62 2S 0.04768 0.00520 0.00433 0.01872 -0.00062 63 11 H 1S 0.00532 -0.00641 -0.00171 0.01502 -0.00483 64 2S 0.03742 -0.00801 -0.00156 0.02620 -0.01230 65 12 H 1S -0.00095 -0.00189 0.00203 0.00439 0.00016 66 2S -0.04919 -0.00719 0.02092 -0.01646 0.00184 67 13 H 1S 0.02212 0.00215 -0.00993 0.01435 -0.00019 68 2S 0.06872 0.00932 -0.03196 0.03396 -0.00153 69 14 H 1S -0.00029 -0.00004 -0.00211 0.00474 0.00015 70 2S -0.04277 0.01342 -0.02102 -0.01228 0.00185 71 15 H 1S 0.01904 -0.00786 0.00986 0.01229 -0.00019 72 2S 0.05904 -0.02254 0.03195 0.02745 -0.00154 56 57 58 59 60 56 2S 0.06396 57 8 H 1S -0.01126 0.10671 58 2S -0.02066 0.07748 0.07651 59 9 H 1S -0.00163 -0.01248 0.00156 0.10631 60 2S 0.00125 0.00393 0.01645 0.07630 0.07608 61 10 H 1S -0.00163 0.00283 0.00215 -0.00510 -0.01062 62 2S 0.00125 -0.00170 0.00262 -0.01062 -0.01955 63 11 H 1S -0.01126 -0.00461 -0.00271 0.00282 -0.00171 64 2S -0.02066 -0.00271 -0.00002 0.00214 0.00262 65 12 H 1S 0.00112 -0.00087 -0.00299 -0.00021 0.00214 66 2S 0.00351 -0.00230 -0.00993 -0.00324 -0.00495 67 13 H 1S 0.00047 0.00114 0.00131 0.00095 0.00525 68 2S -0.00167 0.00373 0.00907 0.00373 0.01168 69 14 H 1S 0.00110 -0.00082 -0.00292 -0.00020 0.00213 70 2S 0.00351 -0.00226 -0.00983 -0.00322 -0.00491 71 15 H 1S 0.00045 0.00117 0.00134 0.00095 0.00522 72 2S -0.00170 0.00372 0.00902 0.00372 0.01160 61 62 63 64 65 61 10 H 1S 0.10631 62 2S 0.07631 0.07610 63 11 H 1S -0.01248 0.00393 0.10671 64 2S 0.00156 0.01645 0.07747 0.07649 65 12 H 1S -0.00020 0.00213 -0.00083 -0.00292 0.09634 66 2S -0.00326 -0.00498 -0.00226 -0.00989 0.06781 67 13 H 1S 0.00095 0.00525 0.00118 0.00138 0.09922 68 2S 0.00376 0.01169 0.00375 0.00913 0.10656 69 14 H 1S -0.00021 0.00214 -0.00086 -0.00299 -0.00207 70 2S -0.00320 -0.00487 -0.00229 -0.00985 0.00083 71 15 H 1S 0.00094 0.00523 0.00112 0.00125 -0.00220 72 2S 0.00369 0.01159 0.00370 0.00894 -0.00234 66 67 68 69 70 66 2S 0.05685 67 13 H 1S 0.06523 0.10462 68 2S 0.06129 0.11689 0.13897 69 14 H 1S 0.00084 -0.00220 -0.00235 0.09637 70 2S 0.00573 -0.00043 -0.00314 0.06784 0.05689 71 15 H 1S -0.00042 -0.00195 -0.00122 0.09923 0.06524 72 2S -0.00313 -0.00121 0.00155 0.10653 0.06126 71 72 71 15 H 1S 0.10462 72 2S 0.11686 0.13891 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03830 2 2S -0.07470 0.18959 3 3S -0.08431 0.14256 0.14231 4 4PX 0.00137 -0.00083 0.05930 0.26471 5 4PY 0.00045 -0.00044 0.02978 0.01526 0.24211 6 4PZ -0.00224 -0.00027 0.00435 0.00130 0.00500 7 5PX 0.01601 -0.02840 0.00098 0.08079 -0.01128 8 5PY 0.00811 -0.01506 -0.00015 -0.00807 0.09451 9 5PZ 0.00208 -0.01037 -0.00679 0.01389 0.00121 10 2 C 1S 0.01021 -0.02006 -0.00696 0.01012 0.00031 11 2S -0.02042 0.03640 0.02376 -0.01862 0.00036 12 3S -0.00601 0.01664 0.01296 -0.01769 -0.00079 13 4PX -0.01283 0.02753 0.02231 0.03118 -0.05672 14 4PY -0.00167 0.00410 0.00496 -0.05646 0.12761 15 4PZ 0.04777 -0.09715 -0.06213 0.05498 -0.00702 16 5PX -0.00561 0.01269 -0.00503 -0.02203 -0.03802 17 5PY -0.00470 0.00873 0.00089 -0.03632 0.03833 18 5PZ -0.01979 0.02514 0.03466 0.02408 0.00954 19 3 C 1S -0.00196 0.00310 0.01143 0.00063 0.00123 20 2S 0.00298 -0.00666 -0.01900 0.00051 -0.00188 21 3S 0.01308 -0.02072 -0.03258 -0.02263 -0.01407 22 4PX -0.00271 0.00755 -0.01950 0.00487 0.00659 23 4PY -0.00207 0.00538 -0.00628 0.00513 -0.00286 24 4PZ -0.00753 0.01682 0.03458 -0.00382 0.00144 25 5PX -0.01591 0.02371 0.02537 0.00754 0.01391 26 5PY -0.00797 0.01207 0.01294 0.00918 -0.00212 27 5PZ -0.00098 0.00339 0.00396 0.00798 0.00465 28 4 C 1S -0.00212 0.00362 0.01562 0.00405 0.00232 29 2S 0.00380 -0.00870 -0.02361 -0.00862 -0.00499 30 3S 0.01897 -0.03698 -0.06553 -0.05608 -0.02907 31 4PX -0.00303 0.00543 0.04234 -0.02244 0.03657 32 4PY -0.00188 0.00373 0.02255 0.03664 -0.07355 33 4PZ -0.00383 0.01057 0.01618 0.01712 0.01666 34 5PX 0.00043 -0.00115 -0.01244 -0.05408 0.00570 35 5PY 0.00096 -0.00157 -0.00734 0.00238 -0.05720 36 5PZ 0.00768 -0.01036 -0.01224 -0.00526 0.00006 37 5 C 1S -0.00193 0.00429 0.01418 0.00965 0.00470 38 2S 0.00429 -0.01173 -0.02700 -0.02128 -0.01036 39 3S 0.01418 -0.02701 -0.04797 -0.05773 -0.02841 40 4PX -0.00849 0.01876 0.05190 0.02607 0.01699 41 4PY -0.00467 0.01029 0.02827 0.01997 -0.00057 42 4PZ -0.00469 0.01027 0.02550 0.02100 0.01134 43 5PX -0.00247 -0.00040 0.01310 0.02841 0.01404 44 5PY -0.00186 0.00155 0.01070 0.02212 0.00800 45 5PZ -0.00656 0.01804 0.04298 0.07240 0.03159 46 6 N 1S 0.00604 -0.00994 0.00423 -0.02759 -0.01251 47 2S -0.00960 0.01551 -0.00789 0.06056 0.02742 48 3S -0.00852 0.00990 -0.01205 0.03057 0.01499 49 4PX 0.03960 -0.08668 -0.12544 -0.13434 -0.13119 50 4PY 0.01756 -0.03823 -0.05680 -0.12911 0.08409 51 4PZ -0.02073 0.04767 0.05294 0.09630 0.03151 52 5PX 0.00213 -0.00480 0.00227 0.02001 -0.02010 53 5PY -0.00021 0.00046 0.00457 -0.01545 0.04844 54 5PZ -0.01290 0.02906 0.03490 0.03174 0.00788 55 7 H 1S -0.00375 0.00820 0.01415 -0.00452 -0.00052 56 2S -0.00698 0.01306 0.02108 -0.01000 -0.00078 57 8 H 1S -0.03219 0.06864 0.02294 -0.09326 -0.05598 58 2S -0.00303 0.01332 -0.01207 -0.06661 -0.04260 59 9 H 1S 0.00635 -0.01560 -0.01054 0.01406 0.00542 60 2S 0.00871 -0.01617 -0.01886 0.00740 -0.00051 61 10 H 1S -0.00065 0.00173 0.01362 0.00009 0.00029 62 2S -0.00540 0.01044 0.03295 0.02603 0.01284 63 11 H 1S -0.00542 0.01155 0.02363 0.02214 0.01010 64 2S -0.00889 0.02528 0.04094 0.04453 0.02010 65 12 H 1S 0.00041 -0.00094 -0.00400 0.00101 -0.00159 66 2S 0.00149 -0.00481 -0.01055 -0.01550 -0.00136 67 13 H 1S -0.00078 0.00202 0.00036 0.00802 -0.00390 68 2S -0.00260 0.00698 0.00814 0.02293 -0.00479 69 14 H 1S 0.00039 -0.00091 -0.00390 -0.00087 0.00219 70 2S 0.00147 -0.00475 -0.01046 -0.01106 -0.01029 71 15 H 1S -0.00080 0.00204 0.00046 0.00180 0.00861 72 2S -0.00261 0.00699 0.00825 0.01064 0.02005 6 7 8 9 10 6 4PZ 0.27883 7 5PX -0.01845 0.05063 8 5PY -0.01493 0.00123 0.04515 9 5PZ 0.04042 -0.01450 -0.00767 0.03924 10 2 C 1S -0.04798 -0.00215 -0.00093 0.00146 1.03887 11 2S 0.09770 0.00877 0.00480 0.00465 -0.07416 12 3S 0.08186 0.01767 0.00596 -0.02799 -0.08417 13 4PX 0.05243 0.00598 -0.02288 -0.01732 -0.00183 14 4PY -0.00823 -0.01576 0.03963 -0.01471 -0.00079 15 4PZ -0.19334 0.05494 0.02098 -0.01430 0.00117 16 5PX 0.00646 -0.02448 -0.01901 0.00716 0.01252 17 5PY 0.00075 -0.02031 0.00575 0.00403 0.00492 18 5PZ 0.03096 -0.00651 -0.00265 0.02052 -0.01300 19 3 C 1S 0.00933 -0.00447 -0.00173 0.00487 0.00916 20 2S -0.02181 0.00548 0.00202 -0.00701 -0.01745 21 3S -0.02954 0.01017 0.00305 -0.02008 -0.01040 22 4PX 0.01120 -0.02093 0.00243 0.01189 0.02940 23 4PY 0.00885 -0.00131 -0.02317 0.00987 0.01749 24 4PZ 0.02772 -0.02658 -0.00906 0.01825 0.03023 25 5PX 0.05555 -0.00993 0.00216 0.00911 -0.01557 26 5PY 0.02818 0.00076 -0.01143 0.00585 -0.00756 27 5PZ -0.00227 -0.00486 -0.00103 0.00178 0.00147 28 4 C 1S 0.00333 -0.00339 -0.00071 0.00989 -0.00186 29 2S -0.00748 0.00395 0.00034 -0.01648 0.00403 30 3S -0.01499 0.00019 -0.00311 -0.03316 0.00528 31 4PX 0.01555 -0.00899 0.02184 -0.01140 -0.00851 32 4PY 0.01595 0.01970 -0.04532 0.00296 -0.00411 33 4PZ -0.00889 -0.03244 -0.00733 0.03386 0.00099 34 5PX 0.02718 -0.02548 0.00378 -0.00049 -0.00779 35 5PY 0.01621 0.00295 -0.03125 0.00419 -0.00228 36 5PZ -0.03179 -0.00806 0.00043 0.01255 0.01610 37 5 C 1S -0.00079 0.00491 0.00194 -0.00497 -0.00212 38 2S 0.00166 -0.00693 -0.00179 0.01664 0.00362 39 3S 0.00193 -0.02934 -0.01123 0.03386 0.01563 40 4PX -0.00897 0.03943 0.01701 -0.03554 -0.00505 41 4PY -0.00350 0.02508 0.00815 -0.02265 -0.00236 42 4PZ -0.00050 0.04759 0.01843 -0.05416 0.00137 43 5PX -0.01076 0.02374 0.00906 -0.01398 -0.00091 44 5PY -0.00932 0.01276 0.00831 -0.00711 0.00057 45 5PZ -0.04299 0.02427 0.01174 0.00096 0.01043 46 6 N 1S 0.01159 0.00502 0.00329 0.00814 -0.00039 47 2S -0.02576 -0.00128 -0.00209 -0.01460 0.00106 48 3S -0.00084 -0.00159 -0.00334 -0.02557 -0.00231 49 4PX 0.07530 -0.04469 -0.05574 0.02917 -0.00762 50 4PY 0.02121 -0.06122 0.04507 0.01642 -0.00260 51 4PZ -0.01792 -0.02636 -0.01121 0.09212 0.01203 52 5PX -0.01467 0.01841 -0.00754 -0.01483 0.00107 53 5PY -0.01500 -0.00645 0.02668 -0.00760 0.00094 54 5PZ -0.02167 -0.00383 -0.00225 0.02698 0.00423 55 7 H 1S 0.01734 -0.01014 -0.00461 0.00404 0.00539 56 2S 0.04225 -0.01088 -0.00488 0.00491 0.00569 57 8 H 1S -0.10148 -0.03264 -0.01770 -0.01592 0.00669 58 2S -0.09948 -0.02061 -0.00998 0.00201 0.00992 59 9 H 1S -0.01563 0.01624 0.00929 0.01283 -0.03113 60 2S -0.04264 0.00075 0.00220 0.01867 0.00086 61 10 H 1S 0.00248 -0.01047 -0.00475 0.00426 -0.00374 62 2S -0.00001 -0.00204 -0.00019 0.00838 -0.00730 63 11 H 1S -0.00848 0.01486 0.00735 0.00005 -0.00011 64 2S -0.01867 0.01245 0.00686 0.00758 0.00296 65 12 H 1S 0.00284 -0.00143 -0.00013 -0.00695 -0.00038 66 2S 0.00751 -0.00155 0.00247 -0.01656 -0.00128 67 13 H 1S -0.00030 -0.00122 -0.00238 -0.00187 0.00076 68 2S 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0.00000 52 5PX 0.00000 0.00000 0.00000 0.02243 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.14921 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 0.00000 0.00008 0.00000 0.00000 57 8 H 1S 0.00000 -0.00016 -0.00259 -0.00061 -0.00017 58 2S 0.00036 -0.00521 -0.01948 -0.00630 -0.00210 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00001 -0.00019 0.00007 0.00000 61 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00019 -0.00004 0.00000 63 11 H 1S 0.00000 -0.00016 -0.00259 -0.00071 -0.00018 64 2S 0.00036 -0.00520 -0.01947 -0.00961 -0.00217 65 12 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00001 66 2S -0.00008 0.00120 0.00610 0.00000 0.00139 67 13 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 68 2S 0.00001 -0.00027 -0.00239 0.00000 -0.00036 69 14 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00001 70 2S -0.00007 0.00119 0.00607 0.00111 0.00135 71 15 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 72 2S 0.00001 -0.00027 -0.00238 -0.00028 -0.00035 51 52 53 54 55 51 4PZ 0.75971 52 5PX 0.00000 0.06286 53 5PY 0.00000 0.00000 0.17738 54 5PZ 0.14283 0.00000 0.00000 0.11672 55 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.21125 56 2S -0.00001 -0.00001 0.00000 -0.00015 0.10032 57 8 H 1S -0.00005 0.00028 -0.00023 -0.00066 0.00000 58 2S -0.00115 0.00286 -0.00035 -0.00236 0.00000 59 9 H 1S 0.00000 0.00010 0.00002 0.00004 -0.00001 60 2S 0.00027 0.00128 0.00020 0.00137 -0.00006 61 10 H 1S 0.00000 0.00004 0.00002 0.00011 -0.00001 62 2S 0.00038 0.00030 0.00018 0.00237 -0.00006 63 11 H 1S 0.00005 -0.00213 -0.00027 0.00179 0.00000 64 2S 0.00223 -0.00594 -0.00054 0.00662 0.00000 65 12 H 1S 0.00001 0.00003 0.00012 -0.00094 0.00000 66 2S 0.00525 0.00018 0.00436 0.00926 0.00000 67 13 H 1S 0.00000 0.00000 -0.00016 -0.00054 0.00000 68 2S -0.00125 -0.00007 -0.00251 -0.00691 0.00000 69 14 H 1S 0.00000 -0.00007 0.00012 -0.00084 0.00000 70 2S 0.00414 0.00270 0.00431 0.00680 0.00000 71 15 H 1S 0.00000 -0.00012 -0.00015 -0.00042 0.00000 72 2S -0.00097 -0.00176 -0.00247 -0.00525 0.00000 56 57 58 59 60 56 2S 0.13949 57 8 H 1S 0.00000 0.21499 58 2S -0.00010 0.10813 0.15794 59 9 H 1S -0.00010 -0.00001 0.00008 0.21291 60 2S 0.00021 0.00023 0.00468 0.10494 0.15369 61 10 H 1S -0.00010 0.00000 0.00000 0.00000 0.00000 62 2S 0.00021 0.00000 0.00000 0.00000 -0.00009 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00066 0.00000 0.00000 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00015 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00063 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00014 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.21291 62 2S 0.10494 0.15372 63 11 H 1S -0.00001 0.00023 0.21499 64 2S 0.00008 0.00468 0.10812 0.15789 65 12 H 1S 0.00000 0.00000 0.00000 -0.00002 0.19274 66 2S 0.00000 0.00000 -0.00001 -0.00063 0.09249 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.08649 68 2S 0.00000 0.00000 0.00000 0.00014 0.10902 69 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2S 0.00000 0.00000 -0.00001 -0.00066 0.00002 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00015 -0.00001 66 67 68 69 70 66 2S 0.11212 67 13 H 1S 0.06693 0.20889 68 2S 0.10438 0.15897 0.27412 69 14 H 1S 0.00002 0.00000 -0.00001 0.19279 70 2S 0.00119 -0.00001 -0.00034 0.09253 0.11208 71 15 H 1S -0.00001 0.00000 0.00000 0.08651 0.06697 72 2S -0.00033 0.00000 0.00013 0.10900 0.10445 71 72 71 15 H 1S 0.20889 72 2S 0.15889 0.27383 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99810 0.99904 0.99905 -0.00001 2 2S 0.74606 0.37308 0.37298 0.00011 3 3S 0.46195 0.23409 0.22786 0.00622 4 4PX 0.85022 0.42931 0.42092 0.00839 5 4PY 0.80558 0.42817 0.37742 0.05075 6 4PZ 0.91885 0.45976 0.45908 0.00068 7 5PX 0.14558 0.07447 0.07111 0.00336 8 5PY 0.26794 0.14224 0.12570 0.01654 9 5PZ 0.16192 0.08046 0.08146 -0.00100 10 2 C 1S 1.99814 0.99907 0.99908 -0.00001 11 2S 0.74252 0.36973 0.37279 -0.00306 12 3S 0.45929 0.22688 0.23241 -0.00553 13 4PX 0.87953 0.43866 0.44088 -0.00222 14 4PY 0.80578 0.40478 0.40100 0.00377 15 4PZ 0.91721 0.45499 0.46223 -0.00724 16 5PX 0.17929 0.09026 0.08902 0.00124 17 5PY 0.28005 0.14089 0.13916 0.00173 18 5PZ -0.04375 -0.02492 -0.01884 -0.00608 19 3 C 1S 1.99806 0.99902 0.99905 -0.00003 20 2S 0.72235 0.36719 0.35516 0.01203 21 3S 0.46947 0.25404 0.21542 0.03862 22 4PX 0.87154 0.46965 0.40188 0.06777 23 4PY 0.87357 0.55882 0.31475 0.24407 24 4PZ 0.88174 0.44742 0.43432 0.01311 25 5PX 0.07906 0.05519 0.02387 0.03132 26 5PY 0.30184 0.20832 0.09352 0.11480 27 5PZ 0.17071 0.09070 0.08001 0.01069 28 4 C 1S 1.99814 0.99907 0.99908 -0.00001 29 2S 0.74253 0.36973 0.37280 -0.00307 30 3S 0.45926 0.22685 0.23241 -0.00555 31 4PX 0.88383 0.43929 0.44453 -0.00524 32 4PY 0.80586 0.40473 0.40114 0.00359 33 4PZ 0.91283 0.45431 0.45851 -0.00420 34 5PX 0.11665 0.05841 0.05824 0.00017 35 5PY 0.27883 0.14025 0.13858 0.00166 36 5PZ 0.01998 0.00749 0.01249 -0.00500 37 5 C 1S 1.99810 0.99904 0.99905 -0.00001 38 2S 0.74605 0.37308 0.37297 0.00012 39 3S 0.46199 0.23412 0.22787 0.00624 40 4PX 0.87077 0.44100 0.42977 0.01124 41 4PY 0.80601 0.42845 0.37756 0.05089 42 4PZ 0.89787 0.44787 0.45000 -0.00213 43 5PX 0.16713 0.08597 0.08116 0.00481 44 5PY 0.26821 0.14240 0.12580 0.01660 45 5PZ 0.14013 0.06885 0.07128 -0.00244 46 6 N 1S 1.99872 0.99935 0.99937 -0.00002 47 2S 0.85502 0.43364 0.42138 0.01225 48 3S 0.79430 0.40180 0.39249 0.00931 49 4PX 0.90660 0.48446 0.42215 0.06231 50 4PY 0.94760 0.58802 0.35959 0.22843 51 4PZ 1.07760 0.54370 0.53390 0.00981 52 5PX 0.03559 0.02417 0.01141 0.01276 53 5PY 0.28308 0.17077 0.11231 0.05846 54 5PZ 0.30644 0.14940 0.15705 -0.00765 55 7 H 1S 0.52619 0.25816 0.26802 -0.00986 56 2S 0.30180 0.13684 0.16496 -0.02812 57 8 H 1S 0.53024 0.26384 0.26640 -0.00256 58 2S 0.30712 0.15055 0.15657 -0.00602 59 9 H 1S 0.52769 0.26361 0.26407 -0.00046 60 2S 0.31874 0.15868 0.16006 -0.00139 61 10 H 1S 0.52769 0.26362 0.26407 -0.00046 62 2S 0.31875 0.15869 0.16006 -0.00137 63 11 H 1S 0.53024 0.26384 0.26640 -0.00257 64 2S 0.30711 0.15054 0.15657 -0.00603 65 12 H 1S 0.48057 0.24025 0.24032 -0.00007 66 2S 0.40852 0.20452 0.20399 0.00053 67 13 H 1S 0.52055 0.26060 0.25995 0.00064 68 2S 0.63184 0.31670 0.31514 0.00156 69 14 H 1S 0.48067 0.24030 0.24037 -0.00008 70 2S 0.40847 0.20453 0.20394 0.00058 71 15 H 1S 0.52053 0.26060 0.25993 0.00067 72 2S 0.63158 0.31660 0.31498 0.00162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.495301 0.480377 -0.146299 -0.025213 -0.189763 0.417918 2 C 0.480377 5.266081 0.393371 -0.040047 -0.025235 -0.070713 3 C -0.146299 0.393371 5.582169 0.393453 -0.146296 -0.007137 4 C -0.025213 -0.040047 0.393453 5.265695 0.480465 -0.070703 5 C -0.189763 -0.025235 -0.146296 0.480465 5.495446 0.417715 6 N 0.417918 -0.070713 -0.007137 -0.070703 0.417715 6.562987 7 H 0.003255 -0.017240 0.304763 -0.017221 0.003255 -0.000085 8 H 0.320466 -0.052644 0.006380 -0.002648 0.010694 -0.037923 9 H -0.016360 0.279477 -0.009242 0.006611 0.001382 0.003177 10 H 0.001382 0.006615 -0.009243 0.279445 -0.016374 0.003178 11 H 0.010687 -0.002646 0.006377 -0.052597 0.320487 -0.037918 12 H 0.002749 0.000369 0.000034 0.000359 0.002613 0.026764 13 H -0.000418 -0.000031 -0.000009 -0.000030 -0.000445 -0.014536 14 H 0.002561 0.000355 0.000036 0.000366 0.002712 0.026707 15 H -0.000433 -0.000029 -0.000009 -0.000029 -0.000400 -0.014482 7 8 9 10 11 12 1 C 0.003255 0.320466 -0.016360 0.001382 0.010687 0.002749 2 C -0.017240 -0.052644 0.279477 0.006615 -0.002646 0.000369 3 C 0.304763 0.006380 -0.009242 -0.009243 0.006377 0.000034 4 C -0.017221 -0.002648 0.006611 0.279445 -0.052597 0.000359 5 C 0.003255 0.010694 0.001382 -0.016374 0.320487 0.002613 6 N -0.000085 -0.037923 0.003177 0.003178 -0.037918 0.026764 7 H 0.551394 -0.000102 0.000033 0.000033 -0.000102 0.000000 8 H -0.000102 0.589196 0.004976 0.000002 0.000003 -0.000691 9 H 0.000033 0.004976 0.576468 -0.000092 0.000002 -0.000001 10 H 0.000033 0.000002 -0.000092 0.576520 0.004974 -0.000001 11 H -0.000102 0.000003 0.000002 0.004974 0.589125 -0.000662 12 H 0.000000 -0.000691 -0.000001 -0.000001 -0.000662 0.489836 13 H 0.000000 0.000158 0.000000 0.000000 0.000146 0.366828 14 H 0.000000 -0.000655 -0.000001 -0.000001 -0.000688 0.001242 15 H 0.000000 0.000144 0.000000 0.000000 0.000156 -0.000354 13 14 15 1 C -0.000418 0.002561 -0.000433 2 C -0.000031 0.000355 -0.000029 3 C -0.000009 0.000036 -0.000009 4 C -0.000030 0.000366 -0.000029 5 C -0.000445 0.002712 -0.000400 6 N -0.014536 0.026707 -0.014482 7 H 0.000000 0.000000 0.000000 8 H 0.000158 -0.000655 0.000144 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000146 -0.000688 0.000156 12 H 0.366828 0.001242 -0.000354 13 H 0.800947 -0.000354 0.000125 14 H -0.000354 0.489932 0.366932 15 H 0.000125 0.366932 0.800487 Mulliken atomic charges: 1 1 C -0.356210 2 C -0.218059 3 C -0.368347 4 C -0.217906 5 C -0.356257 6 N -0.204951 7 H 0.172016 8 H 0.162644 9 H 0.153568 10 H 0.153562 11 H 0.162655 12 H 0.110916 13 H -0.152383 14 H 0.110857 15 H -0.152109 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.193565 2 C -0.064491 3 C -0.196330 4 C -0.064344 5 C -0.193601 6 N -0.287669 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.129823 0.077241 -0.041409 0.015593 0.015993 -0.112118 2 C 0.077241 0.054589 -0.161818 0.019545 0.015610 -0.023203 3 C -0.041409 -0.161818 0.912090 -0.161693 -0.041441 0.028292 4 C 0.015593 0.019545 -0.161693 0.054209 0.077242 -0.023188 5 C 0.015993 0.015610 -0.041441 0.077242 0.130201 -0.112200 6 N -0.112118 -0.023203 0.028292 -0.023188 -0.112200 0.624314 7 H 0.000088 -0.001630 -0.001961 -0.001632 0.000088 -0.000004 8 H 0.002480 -0.000268 0.000128 0.000053 -0.000111 0.000021 9 H -0.001457 0.002553 0.000004 0.000060 -0.000024 -0.000041 10 H -0.000024 0.000060 0.000004 0.002553 -0.001456 -0.000041 11 H -0.000111 0.000053 0.000128 -0.000270 0.002479 0.000022 12 H -0.001074 -0.000092 0.000046 -0.000089 -0.001040 0.003674 13 H 0.000547 0.000030 -0.000012 0.000028 0.000522 -0.001812 14 H -0.001067 -0.000092 0.000048 -0.000096 -0.001107 0.003823 15 H 0.000535 0.000029 -0.000013 0.000031 0.000563 -0.001870 7 8 9 10 11 12 1 C 0.000088 0.002480 -0.001457 -0.000024 -0.000111 -0.001074 2 C -0.001630 -0.000268 0.002553 0.000060 0.000053 -0.000092 3 C -0.001961 0.000128 0.000004 0.000004 0.000128 0.000046 4 C -0.001632 0.000053 0.000060 0.002553 -0.000270 -0.000089 5 C 0.000088 -0.000111 -0.000024 -0.001456 0.002479 -0.001040 6 N -0.000004 0.000021 -0.000041 -0.000041 0.000022 0.003674 7 H -0.033249 0.000003 0.000158 0.000158 0.000003 0.000000 8 H 0.000003 -0.011055 0.000119 0.000000 -0.000004 0.000042 9 H 0.000158 0.000119 -0.003220 0.000002 0.000000 0.000000 10 H 0.000158 0.000000 0.000002 -0.003204 0.000119 0.000000 11 H 0.000003 -0.000004 0.000000 0.000119 -0.011068 0.000040 12 H 0.000000 0.000042 0.000000 0.000000 0.000040 0.001838 13 H 0.000000 -0.000013 0.000000 0.000000 -0.000012 -0.002749 14 H 0.000000 0.000040 0.000000 0.000000 0.000042 -0.000287 15 H 0.000000 -0.000012 0.000000 0.000000 -0.000013 0.000153 13 14 15 1 C 0.000547 -0.001067 0.000535 2 C 0.000030 -0.000092 0.000029 3 C -0.000012 0.000048 -0.000013 4 C 0.000028 -0.000096 0.000031 5 C 0.000522 -0.001107 0.000563 6 N -0.001812 0.003823 -0.001870 7 H 0.000000 0.000000 0.000000 8 H -0.000013 0.000040 -0.000012 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000012 0.000042 -0.000013 12 H -0.002749 -0.000287 0.000153 13 H 0.005607 0.000153 -0.000090 14 H 0.000153 0.001937 -0.002885 15 H -0.000090 -0.002885 0.005858 Mulliken atomic spin densities: 1 1 C 0.085039 2 C -0.017393 3 C 0.532392 4 C -0.017653 5 C 0.085319 6 N 0.385668 7 H -0.037978 8 H -0.008578 9 H -0.001846 10 H -0.001829 11 H -0.008593 12 H 0.000461 13 H 0.002199 14 H 0.000509 15 H 0.002285 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1132.5129 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0883 Y= -0.0144 Z= 1.8276 Tot= 8.2922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2021 YY= -47.9743 ZZ= -58.0128 XY= 2.6737 XZ= 5.9245 YZ= 0.6320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4724 YY= 6.7554 ZZ= -3.2830 XY= 2.6737 XZ= 5.9245 YZ= 0.6320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.1488 YYY= -0.0115 ZZZ= 19.1247 XYY= -76.7077 XXY= 9.5711 XXZ= 11.6722 XZZ= -98.7996 YZZ= -1.1400 YYZ= -0.9693 XYZ= -1.0881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1010.8430 YYYY= -175.2171 ZZZZ= -739.1966 XXXY= -1.6172 XXXZ= 57.0277 YYYX= -40.9574 YYYZ= -6.9608 ZZZX= 89.4013 ZZZY= 4.4442 XXYY= -200.2525 XXZZ= -328.9837 YYZZ= -159.3056 XXYZ= -12.4892 YYXZ= 16.3112 ZZXY= 1.1925 N-N= 2.252460362769D+02 E-N=-1.040631890611D+03 KE= 2.489570806604D+02 Orbital energies and kinetic energies (alpha): 1 2 19 O -0.18366 1.03757 20 O -0.15294 1.40847 21 O -0.08407 1.26053 22 O -0.07186 1.10208 23 O -0.05379 1.77106 24 O 0.09827 1.49425 25 V 0.18392 1.27776 26 V 0.27604 0.77887 27 V 0.29771 1.41742 28 V 0.31197 0.85071 29 V 0.31344 1.09912 Orbital energies and kinetic energies (beta): 1 2 19 O -0.16324 0.97305 20 O -0.15008 1.40869 21 O -0.06079 1.09513 22 O -0.04581 1.19392 23 O -0.04333 1.75148 24 V 0.18403 1.37850 25 V 0.18740 1.26457 26 V 0.27805 0.77916 27 V 0.30907 0.79315 28 V 0.31798 1.10682 29 V 0.32017 1.03137 Total kinetic energy from orbitals= 2.489570806604D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00506 5.68794 2.02960 1.89729 2 C(13) -0.01348 -15.15949 -5.40928 -5.05666 3 C(13) 0.06853 77.03916 27.48949 25.69750 4 C(13) -0.01353 -15.20487 -5.42548 -5.07180 5 C(13) 0.00510 5.73584 2.04669 1.91327 6 N(14) 0.09424 30.44800 10.86460 10.15636 7 H(1) -0.00817 -36.53259 -13.03574 -12.18596 8 H(1) -0.00220 -9.84521 -3.51302 -3.28401 9 H(1) -0.00043 -1.93032 -0.68878 -0.64388 10 H(1) -0.00043 -1.91367 -0.68285 -0.63833 11 H(1) -0.00221 -9.86352 -3.51955 -3.29012 12 H(1) -0.00007 -0.31489 -0.11236 -0.10503 13 H(1) 0.00057 2.55233 0.91073 0.85137 14 H(1) -0.00008 -0.33836 -0.12074 -0.11287 15 H(1) 0.00059 2.64899 0.94523 0.88361 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.020986 0.080870 -0.059884 2 Atom -0.005424 0.010162 -0.004738 3 Atom -0.117604 0.378772 -0.261168 4 Atom -0.003118 0.009973 -0.006855 5 Atom -0.025804 0.080909 -0.055106 6 Atom -0.197047 0.653921 -0.456873 7 Atom -0.026453 -0.008065 0.034518 8 Atom 0.003806 -0.002547 -0.001259 9 Atom 0.004423 -0.002460 -0.001963 10 Atom 0.002536 -0.002492 -0.000044 11 Atom 0.009496 -0.002434 -0.007062 12 Atom -0.005557 -0.002334 0.007891 13 Atom -0.002355 -0.000898 0.003253 14 Atom -0.002886 -0.002406 0.005292 15 Atom -0.001180 -0.000929 0.002109 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.067381 0.001553 -0.016394 2 Atom -0.009850 0.002755 -0.000564 3 Atom -0.325482 0.029119 -0.063975 4 Atom -0.009121 -0.002273 -0.003154 5 Atom -0.068951 0.012518 -0.010529 6 Atom -0.557516 0.053655 -0.110784 7 Atom -0.014000 -0.013586 -0.003296 8 Atom 0.005597 0.008866 0.004818 9 Atom 0.004345 -0.001101 -0.000290 10 Atom 0.003827 0.003134 0.001997 11 Atom 0.007170 -0.003999 -0.002096 12 Atom -0.000362 0.000555 -0.006489 13 Atom -0.000191 0.000313 -0.002842 14 Atom -0.002976 -0.005439 0.005755 15 Atom -0.001324 -0.002313 0.002498 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0647 -8.676 -3.096 -2.894 0.4171 0.2902 0.8613 1 C(13) Bbb -0.0511 -6.857 -2.447 -2.287 0.7946 0.3436 -0.5005 Bcc 0.1158 15.533 5.542 5.181 -0.4411 0.8932 -0.0873 Baa -0.0110 -1.476 -0.527 -0.492 0.8556 0.3891 -0.3413 2 C(13) Bbb -0.0041 -0.547 -0.195 -0.182 0.2711 0.2247 0.9360 Bcc 0.0151 2.023 0.722 0.675 -0.4409 0.8934 -0.0867 Baa -0.2792 -37.461 -13.367 -12.496 0.8730 0.4501 0.1875 3 C(13) Bbb -0.2668 -35.808 -12.777 -11.944 -0.2065 -0.0071 0.9784 Bcc 0.5460 73.269 26.144 24.440 -0.4418 0.8929 -0.0867 Baa -0.0109 -1.459 -0.521 -0.487 0.6434 0.3819 0.6635 4 C(13) Bbb -0.0039 -0.527 -0.188 -0.176 -0.6239 -0.2407 0.7435 Bcc 0.0148 1.986 0.709 0.663 -0.4436 0.8923 -0.0834 Baa -0.0648 -8.695 -3.102 -2.900 0.7289 0.3005 -0.6152 5 C(13) Bbb -0.0513 -6.878 -2.454 -2.294 0.5231 0.3353 0.7835 Bcc 0.1160 15.573 5.557 5.194 -0.4417 0.8929 -0.0872 Baa -0.4731 -18.246 -6.511 -6.086 0.8728 0.4503 0.1882 6 N(14) Bbb -0.4675 -18.031 -6.434 -6.015 -0.2075 -0.0065 0.9782 Bcc 0.9406 36.277 12.945 12.101 -0.4417 0.8929 -0.0877 Baa -0.0366 -19.524 -6.967 -6.512 0.8730 0.4501 0.1877 7 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.4418 0.8929 -0.0866 Bcc 0.0374 19.961 7.122 6.658 -0.2065 -0.0073 0.9784 Baa -0.0080 -4.287 -1.530 -1.430 -0.5327 -0.1822 0.8265 8 H(1) Bbb -0.0058 -3.084 -1.100 -1.029 -0.4409 0.8933 -0.0872 Bcc 0.0138 7.371 2.630 2.459 0.7224 0.4109 0.5562 Baa -0.0046 -2.444 -0.872 -0.815 -0.4416 0.8930 -0.0870 9 H(1) Bbb -0.0021 -1.115 -0.398 -0.372 0.0773 0.1345 0.9879 Bcc 0.0067 3.559 1.270 1.187 0.8939 0.4295 -0.1284 Baa -0.0046 -2.444 -0.872 -0.815 -0.4414 0.8930 -0.0882 10 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 -0.4702 -0.1464 0.8704 Bcc 0.0067 3.550 1.267 1.184 0.7643 0.4256 0.4845 Baa -0.0081 -4.296 -1.533 -1.433 0.1536 0.1673 0.9739 11 H(1) Bbb -0.0058 -3.084 -1.100 -1.029 -0.4413 0.8934 -0.0839 Bcc 0.0138 7.380 2.633 2.462 0.8841 0.4169 -0.2110 Baa -0.0056 -3.004 -1.072 -1.002 0.8699 0.4576 0.1839 12 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 -0.4916 0.7747 0.3977 Bcc 0.0111 5.904 2.107 1.969 0.0395 -0.4364 0.8989 Baa -0.0024 -1.275 -0.455 -0.425 0.8641 0.4671 0.1873 13 H(1) Bbb -0.0023 -1.241 -0.443 -0.414 -0.5006 0.7596 0.4151 Bcc 0.0047 2.516 0.898 0.839 0.0516 -0.4525 0.8903 Baa -0.0057 -3.015 -1.076 -1.006 0.8679 0.4591 0.1899 14 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.2878 0.7762 -0.5610 Bcc 0.0111 5.929 2.116 1.978 -0.4049 0.4322 0.8058 Baa -0.0024 -1.275 -0.455 -0.425 0.8636 0.4697 0.1831 15 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.2909 0.7609 -0.5800 Bcc 0.0047 2.517 0.898 0.840 -0.4118 0.4477 0.7938 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:22:35 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-M55\FOpt\UB3LYP\LANL2DZ\C5H9N1(1-,2)\VNAMENSKIY\01-Jun-2008\0 \\#P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular\\pyridine4Hm1\\-1 ,2\C,0.633060772,-0.5265985137,-0.4945066216\C,0.3073664906,-0.5553952 532,0.8572379982\C,1.2131551754,-0.0112920433,1.8436178409\C,2.4389074 245,0.5435626429,1.3154851472\C,2.6883840386,0.5335977219,-0.052641583 6\N,1.8210481838,0.0082753961,-1.0310725583\H,0.9884089104,-0.01924436 05,2.9081311597\H,-0.0574910542,-0.9396313809,-1.2337055007\H,-0.64497 46607,-0.9962575439,1.1629766042\H,3.1846213675,0.9780205024,1.9862901 321\H,3.6174605608,0.9551263779,-0.4437540612\H,1.5924555345,1.2662030 358,-3.0616678613\H,1.5095640772,1.6608891539,-3.7011620057\H,2.864052 815,-1.2409744883,-2.796252712\H,3.2009333645,-1.6328982473,-3.3479869 779\\Version=AM64L-G03RevD.01\HF=-250.5607458\S2=0.761052\S2-1=0.\S2A= 0.750048\RMSD=4.436e-09\RMSF=8.747e-05\Thermal=0.\Dipole=-0.1960836,-0 .0059838,0.9273199\PG=C01 [X(C5H9N1)]\\@ BLACK HOLES SUCK. Leave Link 9999 at Sun Jun 1 21:22:37 2008, MaxMem= 62914560 cpu: 1.1 Job cpu time: 0 days 0 hours 59 minutes 22.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 1 21:22:37 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/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=2,69=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=2,16=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 21:22:38 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hm1 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hm1.chk Charge = -1 Multiplicity = 2 C,0,0.633060772,-0.5265985137,-0.4945066216 C,0,0.3073664906,-0.5553952532,0.8572379982 C,0,1.2131551754,-0.0112920433,1.8436178409 C,0,2.4389074245,0.5435626429,1.3154851472 C,0,2.6883840386,0.5335977219,-0.0526415836 N,0,1.8210481838,0.0082753961,-1.0310725583 H,0,0.9884089104,-0.0192443605,2.9081311597 H,0,-0.0574910542,-0.9396313809,-1.2337055007 H,0,-0.6449746607,-0.9962575439,1.1629766042 H,0,3.1846213675,0.9780205024,1.9862901321 H,0,3.6174605608,0.9551263779,-0.4437540612 H,0,1.5924555345,1.2662030358,-3.0616678613 H,0,1.5095640772,1.6608891539,-3.7011620057 H,0,2.864052815,-1.2409744883,-2.796252712 H,0,3.2009333645,-1.6328982473,-3.3479869779 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 21:22:39 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) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,12) 3.2749 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4455 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0931 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4454 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.088 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3907 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4091 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(5,14) 3.2722 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.3996 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.4009 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.756 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.1312 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1142 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 114.7546 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 82.0543 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 120.5781 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 118.9639 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 120.458 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.2494 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 122.3748 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 122.3758 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.5852 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 120.456 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 118.9588 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 125.1234 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 120.1264 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 114.7502 calculate D2E/DX2 analytically ! ! A17 A(11,5,14) 82.1513 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 113.3328 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 116.6625 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 116.7947 calculate D2E/DX2 analytically ! ! A21 A(12,6,14) 72.0608 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 156.4509 calculate D2E/DX2 analytically ! ! A23 A(6,12,13) 179.1666 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 156.4924 calculate D2E/DX2 analytically ! ! A25 A(6,14,15) 179.2797 calculate D2E/DX2 analytically ! ! A26 L(2,1,12,8,-2) 154.3825 calculate D2E/DX2 analytically ! ! A27 L(4,5,14,11,-2) 153.9556 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0093 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9955 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9714 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0334 calculate D2E/DX2 analytically ! ! D5 D(3,2,12,13) -122.4946 calculate D2E/DX2 analytically ! ! D6 D(9,2,12,13) 35.9603 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0309 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 138.4946 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.933 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,14) -41.5414 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 36.6513 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,4) 0.0275 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -179.9464 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -179.9774 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,7) 0.0487 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -0.0047 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) 179.9854 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) 179.9692 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -0.0407 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -0.0398 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 179.9961 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 179.97 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0059 calculate D2E/DX2 analytically ! ! D24 D(3,4,14,15) -121.8259 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,15) 36.283 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 0.0558 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 139.152 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -179.9783 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -40.8821 calculate D2E/DX2 analytically ! ! D30 D(11,5,14,15) 37.153 calculate D2E/DX2 analytically ! ! D31 D(5,6,12,13) -136.6548 calculate D2E/DX2 analytically ! ! D32 D(14,6,12,13) 112.7849 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,15) -136.476 calculate D2E/DX2 analytically ! ! D34 D(12,6,14,15) 112.666 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 21:22:40 2008, MaxMem= 62914560 cpu: 0.0 (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 21:22:41 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 0.633061 -0.526599 -0.494507 2 6 0 0.307366 -0.555395 0.857238 3 6 0 1.213155 -0.011292 1.843618 4 6 0 2.438907 0.543563 1.315485 5 6 0 2.688384 0.533598 -0.052642 6 7 0 1.821048 0.008275 -1.031073 7 1 0 0.988409 -0.019244 2.908131 8 1 0 -0.057491 -0.939631 -1.233706 9 1 0 -0.644975 -0.996258 1.162977 10 1 0 3.184621 0.978021 1.986290 11 1 0 3.617461 0.955126 -0.443754 12 1 0 1.592456 1.266203 -3.061668 13 1 0 1.509564 1.660889 -3.701162 14 1 0 2.864053 -1.240974 -2.796253 15 1 0 3.200933 -1.632898 -3.347987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390726 0.000000 3 C 2.463509 1.445492 0.000000 4 C 2.771714 2.441550 1.445426 0.000000 5 C 2.354488 2.771828 2.463535 1.390722 0.000000 6 N 1.409009 2.484889 2.938326 2.484877 1.409100 7 H 3.458558 2.226531 1.088009 2.226481 3.458573 8 H 1.092645 2.157036 3.456338 3.863967 3.332438 9 H 2.145042 1.093064 2.210447 3.450309 3.863867 10 H 3.863767 3.450321 2.210379 1.093079 2.144995 11 H 3.332376 3.864062 3.456403 2.157150 1.092629 12 H 3.274888 4.508603 5.083079 4.516432 3.285119 13 H 3.979447 5.209242 5.799020 5.222915 3.996511 14 H 3.284158 4.511614 5.076020 4.502412 3.272211 15 H 3.995024 5.217055 5.790823 5.202465 3.976897 6 7 8 9 10 6 N 0.000000 7 H 4.026335 0.000000 8 H 2.113882 4.369878 0.000000 9 H 3.450247 2.582259 2.468285 0.000000 10 H 3.450249 2.582185 4.955507 4.386505 0.000000 11 H 2.113899 4.369948 4.209442 4.955586 2.468398 12 H 2.399574 6.136428 3.305976 5.288898 5.300936 13 H 3.155556 6.839386 3.912379 5.946622 5.968186 14 H 2.400905 6.127859 3.326827 5.296098 5.281990 15 H 3.156838 6.829214 3.945648 5.961972 5.938996 11 12 13 14 15 11 H 0.000000 12 H 3.324287 0.000000 13 H 3.943607 0.756043 0.000000 14 H 3.305258 2.823711 3.327809 0.000000 15 H 3.912280 3.327757 3.719476 0.755978 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1-,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.1233049 3.2366549 2.1707612 Leave Link 202 at Sun Jun 1 21:22:42 2008, MaxMem= 62914560 cpu: 0.1 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:22:43 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= 1173 LenP2D= 5978. 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 21:22:45 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 1 21:22:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hm1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:22:48 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560745848161 DIIS: error= 2.14D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560745848161 IErMin= 1 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 6.00D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.53D-10 MaxDP=1.40D-08 OVMax= 3.55D-08 SCF Done: E(UB+HF-LYP) = -250.560745848 A.U. after 1 cycles Convg = 0.8530D-09 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489570806975D+02 PE=-1.040631890648D+03 EE= 3.158680278253D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:22:53 2008, MaxMem= 62914560 cpu: 5.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85657003D-01 Leave Link 801 at Sun Jun 1 21:22:54 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:22:55 2008, MaxMem= 62914560 cpu: 0.4 (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 21:22:57 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 21:24:12 2008, MaxMem= 62914560 cpu: 147.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7713111. 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. 45 vectors were produced by pass 4. 37 vectors were produced by pass 5. 18 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 283 with in-core refinement. Isotropic polarizability for W= 0.000000 69.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:25:18 2008, MaxMem= 62914560 cpu: 130.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10436 -10.01876 -10.01875 -10.00434 -10.00432 Alpha occ. eigenvalues -- -9.98762 -0.70816 -0.58348 -0.55649 -0.43162 Alpha occ. eigenvalues -- -0.41207 -0.32246 -0.27999 -0.26585 -0.25928 Alpha occ. eigenvalues -- -0.25711 -0.23133 -0.20028 -0.18366 -0.15294 Alpha occ. eigenvalues -- -0.08407 -0.07186 -0.05379 0.09827 Alpha virt. eigenvalues -- 0.18392 0.27604 0.29771 0.31197 0.31344 Alpha virt. eigenvalues -- 0.31927 0.32465 0.34805 0.35110 0.41207 Alpha virt. eigenvalues -- 0.41948 0.43922 0.44854 0.48428 0.49244 Alpha virt. eigenvalues -- 0.52876 0.54326 0.54479 0.54927 0.60151 Alpha virt. eigenvalues -- 0.60644 0.60858 0.61967 0.66602 0.67333 Alpha virt. eigenvalues -- 0.71882 0.74530 0.79578 0.82521 0.83519 Alpha virt. eigenvalues -- 0.83603 0.86088 0.90101 0.98894 1.05653 Alpha virt. eigenvalues -- 1.07911 1.23843 1.24557 1.26876 1.27400 Alpha virt. eigenvalues -- 1.32927 1.35931 1.38691 1.43901 1.45303 Alpha virt. eigenvalues -- 1.54100 1.65159 1.89434 Beta occ. eigenvalues -- -14.09595 -10.01747 -10.01745 -10.00451 -10.00449 Beta occ. eigenvalues -- -9.98073 -0.69638 -0.57229 -0.55244 -0.41989 Beta occ. eigenvalues -- -0.40997 -0.31946 -0.27638 -0.26547 -0.25647 Beta occ. eigenvalues -- -0.25569 -0.23021 -0.19659 -0.16324 -0.15008 Beta occ. eigenvalues -- -0.06079 -0.04581 -0.04333 Beta virt. eigenvalues -- 0.18403 0.18740 0.27805 0.30907 0.31798 Beta virt. eigenvalues -- 0.32017 0.32683 0.33231 0.35052 0.35187 Beta virt. eigenvalues -- 0.41513 0.42258 0.43951 0.45108 0.49201 Beta virt. eigenvalues -- 0.49312 0.53287 0.55065 0.55230 0.55865 Beta virt. eigenvalues -- 0.60424 0.60967 0.61150 0.63413 0.67302 Beta virt. eigenvalues -- 0.67506 0.72275 0.74968 0.79708 0.82685 Beta virt. eigenvalues -- 0.84045 0.84856 0.86350 0.90347 1.00264 Beta virt. eigenvalues -- 1.05992 1.08277 1.24657 1.24709 1.27076 Beta virt. eigenvalues -- 1.27722 1.33167 1.35928 1.38707 1.44052 Beta virt. eigenvalues -- 1.45370 1.54092 1.65424 1.90531 Alpha Molecular Orbital Coefficients 19 20 21 22 23 O O O O O EIGENVALUES -- -0.18366 -0.15294 -0.08407 -0.07186 -0.05379 1 1 C 1S -0.00005 -0.00471 0.00000 -0.00002 -0.02569 2 2S 0.00008 0.01039 0.00001 0.00006 0.06504 3 3S 0.00034 0.05010 -0.00012 0.00006 0.10476 4 4PX -0.12411 0.21864 0.05601 -0.16001 0.13488 5 4PY 0.25169 0.11348 -0.11371 0.32445 0.05093 6 4PZ -0.02419 0.05685 0.01128 -0.03181 -0.15465 7 5PX -0.04120 0.08346 0.03200 -0.06677 -0.01621 8 5PY 0.08304 0.04228 -0.06453 0.13555 0.00260 9 5PZ -0.00779 0.01090 0.00599 -0.01294 0.11019 10 2 C 1S 0.00002 0.00813 0.00000 0.00001 0.02400 11 2S -0.00005 -0.01484 -0.00001 -0.00001 -0.04855 12 3S -0.00021 -0.02109 0.00022 -0.00025 -0.20014 13 4PX -0.10117 -0.22336 -0.09965 -0.15315 -0.04400 14 4PY 0.20454 -0.12275 0.20173 0.30970 -0.00445 15 4PZ -0.02033 -0.12638 -0.01988 -0.03013 0.18070 16 5PX -0.02716 -0.08292 -0.04322 -0.06920 0.01105 17 5PY 0.05532 -0.04328 0.08741 0.13986 0.01475 18 5PZ -0.00513 -0.02342 -0.00886 -0.01360 0.09748 19 3 C 1S 0.00003 0.00001 -0.00002 0.00000 0.00044 20 2S -0.00005 -0.00001 0.00006 0.00001 0.00567 21 3S -0.00031 -0.00005 0.00006 0.00000 -0.05884 22 4PX -0.09581 0.29873 -0.19054 0.00000 0.00782 23 4PY 0.19311 0.15411 0.38512 0.00018 0.00050 24 4PZ -0.01806 0.06430 -0.03734 -0.00003 -0.03777 25 5PX -0.02851 0.04632 -0.08043 -0.00004 0.00192 26 5PY 0.05791 0.02392 0.16205 0.00009 0.00019 27 5PZ -0.00547 0.00998 -0.01562 0.00004 -0.00913 28 4 C 1S 0.00004 -0.00812 0.00001 0.00002 0.02400 29 2S -0.00011 0.01483 -0.00002 -0.00005 -0.04855 30 3S -0.00004 0.02104 -0.00022 -0.00022 -0.20009 31 4PX -0.10084 -0.25501 -0.09985 0.15308 -0.03292 32 4PY 0.20472 -0.12373 0.20195 -0.30949 0.00205 33 4PZ -0.02024 0.02345 -0.01981 0.03037 0.18305 34 5PX -0.02729 -0.08520 -0.04348 0.06911 -0.04948 35 5PY 0.05522 -0.04337 0.08742 -0.13982 -0.01589 36 5PZ -0.00551 -0.01271 -0.00839 0.01371 0.08435 37 5 C 1S -0.00004 0.00468 0.00000 0.00001 -0.02569 38 2S 0.00011 -0.01033 -0.00004 -0.00001 0.06505 39 3S 0.00010 -0.05002 0.00009 0.00001 0.10478 40 4PX -0.12479 0.22233 0.05616 0.16063 -0.06049 41 4PY 0.25133 0.11399 -0.11331 -0.32431 -0.04890 42 4PZ -0.02426 0.03803 0.01121 0.03153 -0.19665 43 5PX -0.04107 0.08054 0.03182 0.06710 -0.02971 44 5PY 0.08307 0.04235 -0.06439 -0.13545 -0.00442 45 5PZ -0.00824 0.02442 0.00676 0.01335 0.10714 46 6 N 1S 0.00007 0.00002 -0.00006 0.00009 0.08277 47 2S -0.00015 -0.00004 0.00013 -0.00017 -0.17843 48 3S -0.00016 -0.00007 0.00027 -0.00036 -0.28108 49 4PX -0.14888 -0.24398 0.18648 -0.00019 -0.11647 50 4PY 0.30063 -0.12583 -0.37661 -0.00020 -0.00395 51 4PZ -0.02906 -0.05234 0.03667 0.00057 0.55148 52 5PX -0.04707 -0.03038 0.08260 -0.00008 -0.04730 53 5PY 0.09490 -0.01567 -0.16649 -0.00010 -0.00160 54 5PZ -0.00922 -0.00650 0.01623 0.00019 0.22369 55 7 H 1S 0.00041 0.00004 0.00007 -0.00002 -0.04045 56 2S 0.00044 0.00005 -0.00002 -0.00008 -0.05607 57 8 H 1S -0.00017 -0.14672 -0.00002 0.00003 0.06750 58 2S -0.00020 -0.13731 -0.00008 0.00022 0.13199 59 9 H 1S -0.00007 0.13744 -0.00009 0.00008 0.04810 60 2S 0.00000 0.12525 -0.00011 0.00011 0.09442 61 10 H 1S 0.00003 -0.13744 -0.00004 0.00001 0.04812 62 2S 0.00009 -0.12525 -0.00001 0.00005 0.09446 63 11 H 1S -0.00020 0.14670 -0.00003 0.00016 0.06746 64 2S -0.00027 0.13728 0.00010 0.00020 0.13190 65 12 H 1S -0.02464 0.00002 0.01028 -0.00003 0.01849 66 2S -0.00704 0.00005 -0.01141 -0.00015 -0.06307 67 13 H 1S -0.03309 0.00002 0.02409 -0.00003 0.05574 68 2S -0.04514 -0.00006 0.04455 0.00008 0.13052 69 14 H 1S 0.02502 0.00000 -0.01042 -0.00005 0.01832 70 2S 0.00709 -0.00006 0.01164 -0.00013 -0.06269 71 15 H 1S 0.03362 0.00002 -0.02442 -0.00006 0.05531 72 2S 0.04591 0.00012 -0.04523 0.00001 0.12959 24 25 26 27 28 O V V V V EIGENVALUES -- 0.09827 0.18392 0.27604 0.29771 0.31197 1 1 C 1S -0.00005 0.00001 -0.00535 -0.00009 -0.00100 2 2S 0.00010 -0.00001 0.02284 -0.00015 0.00051 3 3S 0.00049 0.00003 0.30502 0.00227 0.02212 4 4PX 0.11402 -0.17044 -0.10724 0.14308 -0.03099 5 4PY -0.23077 0.34496 -0.05964 -0.28886 0.06236 6 4PZ 0.02253 -0.03366 -0.05538 0.02833 -0.00593 7 5PX 0.07774 -0.21116 -0.09771 0.23315 -0.17532 8 5PY -0.15846 0.42762 -0.01224 -0.47020 0.37492 9 5PZ 0.01611 -0.04135 0.35588 0.05130 -0.01363 10 2 C 1S 0.00000 0.00000 -0.00070 0.00017 0.00087 11 2S 0.00001 0.00003 0.04928 -0.00016 -0.00059 12 3S -0.00017 -0.00031 -0.37495 -0.00433 -0.02153 13 4PX 0.08511 0.16596 -0.04252 -0.14990 0.05498 14 4PY -0.17224 -0.33577 -0.02183 0.30474 -0.10394 15 4PZ 0.01681 0.03275 -0.01640 -0.02987 0.01038 16 5PX 0.10698 0.21740 -0.33195 -0.29931 0.15402 17 5PY -0.21569 -0.44034 -0.15156 0.60517 -0.31785 18 5PZ 0.02175 0.04320 0.12426 -0.05537 0.04847 19 3 C 1S -0.00002 -0.00001 -0.02898 0.00016 0.00132 20 2S 0.00006 0.00004 0.05411 -0.00026 -0.00119 21 3S 0.00013 0.00012 0.56275 -0.00336 -0.03169 22 4PX -0.20094 0.00009 -0.00369 0.13493 -0.04707 23 4PY 0.40616 -0.00004 -0.00063 -0.27307 0.09289 24 4PZ -0.03945 0.00000 0.01912 0.02604 -0.01168 25 5PX -0.22469 0.00022 0.04008 0.29956 -0.14035 26 5PY 0.45543 -0.00015 0.00015 -0.60263 0.26248 27 5PZ -0.04394 -0.00007 -0.18853 0.05904 -0.01549 28 4 C 1S -0.00003 -0.00001 -0.00060 -0.00014 -0.00152 29 2S 0.00004 0.00005 0.04920 -0.00020 0.00051 30 3S 0.00086 -0.00010 -0.37723 0.00613 0.04270 31 4PX 0.08512 -0.16616 0.04492 -0.15073 0.05254 32 4PY -0.17199 0.33580 0.02285 0.30435 -0.10488 33 4PZ 0.01667 -0.03279 0.00252 -0.02993 0.01167 34 5PX 0.10721 -0.21787 0.25196 -0.30054 0.13684 35 5PY -0.21554 0.44037 0.15086 0.60383 -0.32940 36 5PZ 0.02028 -0.04303 0.25188 -0.06418 0.01587 37 5 C 1S 0.00000 0.00005 -0.00549 0.00019 0.00069 38 2S 0.00009 -0.00008 0.02303 0.00018 0.00030 39 3S -0.00050 -0.00039 0.30734 -0.00600 -0.01911 40 4PX 0.11422 0.17076 0.12111 0.14227 -0.03213 41 4PY -0.23087 -0.34467 0.05895 -0.28938 0.06129 42 4PZ 0.02257 0.03379 -0.00644 0.02812 -0.00748 43 5PX 0.07834 0.21171 -0.05545 0.23628 -0.16478 44 5PY -0.15853 -0.42727 0.00711 -0.46975 0.37592 45 5PZ 0.01431 0.04191 0.36736 0.03963 -0.05584 46 6 N 1S 0.00001 -0.00006 -0.06337 0.00013 0.00037 47 2S 0.00001 0.00013 0.15680 -0.00035 -0.00070 48 3S -0.00019 0.00033 0.39709 -0.00041 -0.00298 49 4PX -0.19228 0.00006 0.02223 -0.10859 0.12727 50 4PY 0.38870 -0.00007 0.00020 0.21996 -0.25408 51 4PZ -0.03819 0.00000 -0.10404 -0.02131 0.02436 52 5PX -0.15951 0.00004 0.03765 -0.16295 0.15200 53 5PY 0.32151 -0.00007 0.00096 0.32641 -0.30943 54 5PZ -0.03161 -0.00007 -0.17592 -0.03164 0.02880 55 7 H 1S -0.00006 -0.00002 -0.02165 0.00023 0.00021 56 2S -0.00022 -0.00002 -0.18030 0.00206 0.00335 57 8 H 1S -0.00009 0.00006 -0.00881 -0.00006 0.00015 58 2S -0.00016 0.00024 -0.14171 0.00344 0.01104 59 9 H 1S -0.00005 0.00002 -0.02302 0.00013 0.00000 60 2S -0.00006 -0.00009 -0.34709 0.00135 0.00270 61 10 H 1S -0.00006 -0.00004 -0.02302 0.00014 0.00016 62 2S -0.00019 -0.00013 -0.34750 0.00240 0.00697 63 11 H 1S -0.00001 0.00005 -0.00876 0.00021 0.00068 64 2S -0.00031 0.00002 -0.14158 -0.00139 -0.00861 65 12 H 1S 0.00684 -0.00007 -0.12045 0.08542 0.16597 66 2S 0.05260 -0.00055 -0.92946 0.43846 1.00804 67 13 H 1S -0.02085 -0.00017 0.10093 -0.03357 -0.06952 68 2S -0.07572 0.00028 0.94507 -0.46563 -1.02700 69 14 H 1S -0.00693 -0.00003 -0.12099 -0.08530 -0.16660 70 2S -0.05335 -0.00026 -0.93199 -0.43663 -1.01232 71 15 H 1S 0.02105 -0.00022 0.10121 0.03329 0.06976 72 2S 0.07662 -0.00006 0.94788 0.46383 1.03122 29 V EIGENVALUES -- 0.31344 1 1 C 1S 0.04822 2 2S -0.07400 3 3S -0.88424 4 4PX 0.01155 5 4PY 0.02004 6 4PZ 0.14034 7 5PX 0.06782 8 5PY 0.04404 9 5PZ 0.07523 10 2 C 1S 0.04558 11 2S -0.04735 12 3S -1.09190 13 4PX 0.00814 14 4PY -0.00853 15 4PZ -0.11764 16 5PX -0.91387 17 5PY -0.53510 18 5PZ -0.82149 19 3 C 1S -0.12065 20 2S 0.07908 21 3S 3.01596 22 4PX -0.03470 23 4PY -0.00044 24 4PZ 0.16175 25 5PX 0.27972 26 5PY 0.01146 27 5PZ -1.33214 28 4 C 1S 0.04541 29 2S -0.04722 30 3S -1.08810 31 4PX 0.04124 32 4PY 0.00851 33 4PZ -0.11043 34 5PX 1.16753 35 5PY 0.53742 36 5PZ -0.37558 37 5 C 1S 0.04836 38 2S -0.07413 39 3S -0.88720 40 4PX -0.06788 41 4PY -0.02086 42 4PZ 0.12323 43 5PX -0.09294 44 5PY -0.03803 45 5PZ 0.03864 46 6 N 1S -0.04193 47 2S 0.05163 48 3S 0.53260 49 4PX -0.02271 50 4PY -0.00259 51 4PZ 0.11254 52 5PX -0.05611 53 5PY -0.00407 54 5PZ 0.27165 55 7 H 1S 0.00742 56 2S 0.06714 57 8 H 1S -0.00877 58 2S 0.34059 59 9 H 1S 0.01430 60 2S -0.06660 61 10 H 1S 0.01430 62 2S -0.06618 63 11 H 1S -0.00878 64 2S 0.33973 65 12 H 1S 0.01818 66 2S 0.19806 67 13 H 1S -0.00504 68 2S -0.17766 69 14 H 1S 0.01540 70 2S 0.18048 71 15 H 1S -0.00393 72 2S -0.15998 Beta Molecular Orbital Coefficients. 19 20 21 22 23 O O O O O EIGENVALUES -- -0.16324 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0.00116 0.00375 -0.00152 68 2S -0.00064 -0.01409 -0.00464 0.00995 0.00652 69 14 H 1S 0.00349 0.00192 0.00341 0.00138 -0.00586 70 2S 0.01467 0.01097 0.00295 0.00738 -0.01427 71 15 H 1S -0.00129 -0.00297 0.00385 -0.00162 -0.00134 72 2S -0.01400 -0.01242 0.00472 -0.00874 0.00783 46 47 48 49 50 46 6 N 1S 1.04954 47 2S -0.10179 0.24366 48 3S -0.11871 0.22735 0.23022 49 4PX -0.00465 0.00949 0.02342 0.32860 50 4PY -0.00014 0.00030 0.00063 -0.07847 0.44419 51 4PZ 0.02197 -0.04488 -0.11031 -0.01300 -0.01629 52 5PX -0.00379 0.01032 0.01479 0.03870 -0.11812 53 5PY -0.00012 0.00034 0.00039 -0.11784 0.21173 54 5PZ 0.01786 -0.04872 -0.06962 -0.02200 -0.02452 55 7 H 1S -0.00099 0.00134 0.01173 -0.00013 -0.00003 56 2S 0.00178 -0.00662 0.01000 0.00086 -0.00002 57 8 H 1S 0.00789 -0.01984 -0.02436 0.02131 0.01201 58 2S 0.01687 -0.03226 -0.04508 0.03427 0.02240 59 9 H 1S -0.00195 0.00588 0.00378 -0.01864 -0.00785 60 2S -0.00108 0.00157 -0.00666 -0.01041 -0.00050 61 10 H 1S -0.00195 0.00588 0.00378 0.01134 0.00760 62 2S -0.00108 0.00157 -0.00666 -0.00967 -0.00023 63 11 H 1S 0.00789 -0.01984 -0.02436 -0.02567 -0.01220 64 2S 0.01686 -0.03224 -0.04506 -0.05397 -0.02330 65 12 H 1S 0.00094 -0.00281 -0.00258 -0.00151 0.00335 66 2S -0.00779 0.01416 0.02209 -0.00554 0.03109 67 13 H 1S 0.00493 -0.01152 -0.01466 0.00300 -0.01497 68 2S 0.01245 -0.02703 -0.03746 0.00961 -0.04702 69 14 H 1S 0.00094 -0.00282 -0.00259 0.00179 -0.00337 70 2S -0.00777 0.01414 0.02203 0.02523 -0.03090 71 15 H 1S 0.00491 -0.01147 -0.01460 -0.01180 0.01486 72 2S 0.01241 -0.02693 -0.03733 -0.03696 0.04674 51 52 53 54 55 51 4PZ 0.38486 52 5PX -0.02203 0.04429 53 5PY -0.02448 -0.06581 0.14235 54 5PZ 0.13426 -0.00313 -0.01336 0.05623 55 7 H 1S 0.00066 0.00057 0.00000 -0.00267 0.10268 56 2S -0.00394 0.00070 -0.00003 -0.00319 0.06766 57 8 H 1S 0.01542 -0.00021 0.00146 0.01636 -0.00483 58 2S 0.05642 -0.00321 0.00101 0.02725 -0.01230 59 9 H 1S 0.01406 -0.00748 -0.00335 0.00372 -0.01102 60 2S 0.04751 -0.01229 -0.00463 0.01495 -0.00062 61 10 H 1S 0.02051 0.00533 0.00326 0.00648 -0.01103 62 2S 0.04768 0.00520 0.00433 0.01872 -0.00062 63 11 H 1S 0.00532 -0.00641 -0.00171 0.01502 -0.00483 64 2S 0.03742 -0.00801 -0.00156 0.02620 -0.01230 65 12 H 1S -0.00095 -0.00189 0.00203 0.00439 0.00016 66 2S -0.04919 -0.00719 0.02092 -0.01646 0.00184 67 13 H 1S 0.02212 0.00215 -0.00993 0.01435 -0.00019 68 2S 0.06872 0.00932 -0.03196 0.03396 -0.00153 69 14 H 1S -0.00029 -0.00004 -0.00211 0.00474 0.00015 70 2S -0.04277 0.01342 -0.02102 -0.01228 0.00185 71 15 H 1S 0.01904 -0.00786 0.00986 0.01229 -0.00019 72 2S 0.05904 -0.02254 0.03195 0.02745 -0.00154 56 57 58 59 60 56 2S 0.06396 57 8 H 1S -0.01126 0.10671 58 2S -0.02066 0.07748 0.07651 59 9 H 1S -0.00163 -0.01248 0.00156 0.10631 60 2S 0.00125 0.00393 0.01645 0.07630 0.07608 61 10 H 1S -0.00163 0.00283 0.00215 -0.00510 -0.01062 62 2S 0.00125 -0.00170 0.00262 -0.01062 -0.01955 63 11 H 1S -0.01126 -0.00461 -0.00271 0.00282 -0.00171 64 2S -0.02066 -0.00271 -0.00002 0.00214 0.00262 65 12 H 1S 0.00112 -0.00087 -0.00299 -0.00021 0.00214 66 2S 0.00351 -0.00230 -0.00993 -0.00324 -0.00495 67 13 H 1S 0.00047 0.00114 0.00131 0.00095 0.00525 68 2S -0.00167 0.00373 0.00907 0.00373 0.01168 69 14 H 1S 0.00110 -0.00082 -0.00292 -0.00020 0.00213 70 2S 0.00351 -0.00226 -0.00983 -0.00322 -0.00491 71 15 H 1S 0.00045 0.00117 0.00134 0.00095 0.00522 72 2S -0.00170 0.00372 0.00902 0.00372 0.01160 61 62 63 64 65 61 10 H 1S 0.10631 62 2S 0.07631 0.07610 63 11 H 1S -0.01248 0.00393 0.10671 64 2S 0.00156 0.01645 0.07747 0.07649 65 12 H 1S -0.00020 0.00213 -0.00083 -0.00292 0.09634 66 2S -0.00326 -0.00498 -0.00226 -0.00989 0.06781 67 13 H 1S 0.00095 0.00525 0.00118 0.00138 0.09922 68 2S 0.00376 0.01169 0.00375 0.00913 0.10656 69 14 H 1S -0.00021 0.00214 -0.00086 -0.00299 -0.00207 70 2S -0.00320 -0.00487 -0.00229 -0.00985 0.00083 71 15 H 1S 0.00094 0.00523 0.00112 0.00125 -0.00220 72 2S 0.00369 0.01159 0.00370 0.00894 -0.00234 66 67 68 69 70 66 2S 0.05685 67 13 H 1S 0.06523 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39 3S 0.00474 -0.00402 -0.06592 -0.00945 -0.00133 40 4PX 0.03453 -0.05591 0.04506 -0.00185 -0.03258 41 4PY -0.05562 0.12758 -0.01216 -0.03074 0.03864 42 4PZ 0.04759 -0.01091 -0.19666 -0.02142 -0.01511 43 5PX 0.01674 -0.01999 -0.04141 -0.01674 -0.01694 44 5PY -0.01288 0.03977 -0.02778 -0.01819 0.00586 45 5PZ 0.03077 0.00809 -0.02518 -0.02392 -0.01203 46 6 N 1S -0.00383 -0.00214 -0.00246 0.00224 0.00165 47 2S 0.00761 0.00477 0.01026 0.00127 -0.00054 48 3S 0.02602 0.01132 -0.01628 0.00654 0.00148 49 4PX 0.00256 0.01458 0.00511 0.03892 0.03631 50 4PY 0.01346 -0.01815 0.01072 0.03327 -0.01646 51 4PZ -0.00615 0.00513 0.05775 -0.02954 -0.00593 52 5PX 0.01868 0.01747 -0.02130 -0.00496 0.00606 53 5PY 0.01953 -0.01172 -0.00695 0.00513 -0.01564 54 5PZ 0.00025 0.00368 0.01556 -0.01552 -0.00397 55 7 H 1S 0.01406 0.00511 -0.01900 -0.01412 -0.00771 56 2S 0.04501 0.01827 -0.04120 -0.00853 -0.00433 57 8 H 1S -0.00225 -0.00096 0.00155 0.00758 0.00497 58 2S -0.00799 -0.00340 0.00641 0.00084 0.00245 59 9 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1S -0.01545 -0.03219 0.06865 0.02294 0.12616 64 2S -0.00873 -0.00303 0.01334 -0.01207 0.10104 65 12 H 1S -0.00285 0.00040 -0.00090 -0.00396 -0.00018 66 2S -0.00917 0.00147 -0.00476 -0.01054 0.00678 67 13 H 1S 0.00032 -0.00081 0.00208 0.00043 -0.00103 68 2S 0.00683 -0.00262 0.00705 0.00827 -0.00628 69 14 H 1S -0.00327 0.00041 -0.00095 -0.00394 -0.00208 70 2S -0.00987 0.00149 -0.00481 -0.01046 0.01109 71 15 H 1S 0.00013 -0.00077 0.00198 0.00039 -0.00723 72 2S 0.00701 -0.00258 0.00692 0.00812 -0.01844 41 42 43 44 45 41 4PY 0.24214 42 4PZ 0.00115 0.27558 43 5PX -0.01035 0.03246 0.03806 44 5PY 0.09434 0.01113 -0.00219 0.04492 45 5PZ -0.00510 0.04879 0.01393 0.00742 0.05199 46 6 N 1S 0.01230 0.02192 -0.00786 -0.00340 0.00535 47 2S -0.02696 -0.04841 0.00706 0.00231 -0.01275 48 3S -0.01498 -0.01337 0.01178 0.00369 -0.02266 49 4PX -0.10641 -0.09143 -0.02093 -0.05465 -0.07988 50 4PY 0.08533 -0.06955 -0.04920 0.04543 -0.04040 51 4PZ -0.07996 -0.10248 -0.02438 -0.01285 0.06791 52 5PX -0.01563 0.03269 0.01295 -0.00792 0.00850 53 5PY 0.04842 0.00841 -0.00899 0.02660 0.00424 54 5PZ -0.01452 -0.02126 -0.00250 -0.00115 0.03248 55 7 H 1S 0.00030 0.01769 0.00762 0.00454 0.00786 56 2S 0.00026 0.04268 0.00794 0.00483 0.00896 57 8 H 1S -0.00996 -0.01685 -0.01359 -0.00734 -0.00606 58 2S -0.01989 -0.03535 -0.01441 -0.00702 0.00180 59 9 H 1S -0.00032 0.00223 0.00784 0.00467 0.00819 60 2S -0.01279 -0.01072 -0.00152 0.00005 0.00847 61 10 H 1S -0.00518 -0.02005 -0.02001 -0.00942 0.00503 62 2S 0.00108 -0.04198 -0.00822 -0.00247 0.01673 63 11 H 1S 0.05712 -0.05431 0.03625 0.01782 -0.00111 64 2S 0.04375 -0.06343 0.01802 0.00986 0.01030 65 12 H 1S -0.00220 0.00251 0.00310 0.00220 -0.00569 66 2S 0.01015 0.01240 0.00432 0.00554 -0.01506 67 13 H 1S -0.00853 -0.00235 0.00309 -0.00017 -0.00065 68 2S -0.01982 -0.01270 0.00192 -0.00388 0.00935 69 14 H 1S 0.00159 0.00221 0.00412 0.00021 -0.00576 70 2S 0.00111 0.01302 0.00812 -0.00230 -0.01444 71 15 H 1S 0.00401 -0.00345 0.00186 0.00241 -0.00122 72 2S 0.00515 -0.01477 -0.00247 0.00528 0.00808 46 47 48 49 50 46 6 N 1S 1.04839 47 2S -0.09858 0.23339 48 3S -0.11352 0.21566 0.21579 49 4PX -0.00458 0.00947 0.02181 0.27207 50 4PY -0.00014 0.00030 0.00066 0.01915 0.23861 51 4PZ 0.02166 -0.04479 -0.10285 -0.02262 0.00310 52 5PX -0.00426 0.01130 0.01520 0.00384 -0.04879 53 5PY -0.00014 0.00036 0.00046 -0.04869 0.07119 54 5PZ 0.02009 -0.05333 -0.07169 -0.02973 -0.01080 55 7 H 1S -0.00098 0.00119 0.01226 -0.00010 -0.00001 56 2S 0.00125 -0.00553 0.01266 0.00104 0.00006 57 8 H 1S 0.00813 -0.02033 -0.02384 0.02088 0.01190 58 2S 0.01796 -0.03469 -0.04695 0.03415 0.02272 59 9 H 1S -0.00200 0.00585 0.00398 -0.01841 -0.00774 60 2S -0.00135 0.00217 -0.00534 -0.01007 -0.00037 61 10 H 1S -0.00200 0.00585 0.00399 0.01118 0.00753 62 2S -0.00135 0.00217 -0.00533 -0.00975 -0.00025 63 11 H 1S 0.00813 -0.02032 -0.02384 -0.02554 -0.01205 64 2S 0.01795 -0.03467 -0.04693 -0.05516 -0.02347 65 12 H 1S 0.00083 -0.00248 -0.00224 -0.00018 0.00084 66 2S -0.00831 0.01530 0.02295 0.00493 0.01108 67 13 H 1S 0.00507 -0.01172 -0.01461 -0.00130 -0.00654 68 2S 0.01309 -0.02823 -0.03809 -0.00571 -0.01733 69 14 H 1S 0.00083 -0.00249 -0.00225 0.00062 -0.00083 70 2S -0.00828 0.01524 0.02283 0.01573 -0.01056 71 15 H 1S 0.00505 -0.01167 -0.01454 -0.00771 0.00634 72 2S 0.01302 -0.02810 -0.03790 -0.02270 0.01666 51 52 53 54 55 51 4PZ 0.37485 52 5PX -0.02978 0.01857 53 5PY -0.01077 -0.01226 0.03503 54 5PZ 0.13656 -0.00939 -0.00278 0.06049 55 7 H 1S 0.00045 0.00050 0.00002 -0.00238 0.10857 56 2S -0.00497 0.00072 0.00004 -0.00345 0.07921 57 8 H 1S 0.01601 -0.00135 0.00104 0.01754 -0.00470 58 2S 0.05940 -0.00431 0.00083 0.03025 -0.01245 59 9 H 1S 0.01388 -0.00737 -0.00328 0.00364 -0.01145 60 2S 0.04683 -0.01261 -0.00475 0.01505 -0.00216 61 10 H 1S 0.02025 0.00525 0.00323 0.00636 -0.01145 62 2S 0.04691 0.00541 0.00453 0.01893 -0.00216 63 11 H 1S 0.00602 -0.00586 -0.00127 0.01657 -0.00470 64 2S 0.04017 -0.00829 -0.00127 0.02938 -0.01245 65 12 H 1S -0.00113 -0.00074 -0.00025 0.00453 0.00015 66 2S -0.04988 0.00143 0.00443 -0.01692 0.00206 67 13 H 1S 0.02189 -0.00125 -0.00346 0.01459 -0.00021 68 2S 0.06874 -0.00306 -0.00823 0.03449 -0.00173 69 14 H 1S -0.00096 -0.00117 0.00020 0.00442 0.00014 70 2S -0.04736 0.00555 -0.00427 -0.01598 0.00207 71 15 H 1S 0.02047 -0.00480 0.00331 0.01379 -0.00021 72 2S 0.06488 -0.01122 0.00790 0.03265 -0.00173 56 57 58 59 60 56 2S 0.07553 57 8 H 1S -0.01140 0.10828 58 2S -0.02179 0.08083 0.08143 59 9 H 1S -0.00285 -0.01275 0.00090 0.10660 60 2S 0.00047 0.00346 0.01588 0.07733 0.07761 61 10 H 1S -0.00285 0.00281 0.00233 -0.00508 -0.01078 62 2S 0.00047 -0.00177 0.00272 -0.01079 -0.02062 63 11 H 1S -0.01140 -0.00441 -0.00246 0.00281 -0.00178 64 2S -0.02180 -0.00245 0.00100 0.00233 0.00271 65 12 H 1S 0.00113 -0.00091 -0.00308 -0.00022 0.00212 66 2S 0.00411 -0.00275 -0.01123 -0.00336 -0.00528 67 13 H 1S 0.00034 0.00128 0.00176 0.00097 0.00534 68 2S -0.00228 0.00430 0.01071 0.00386 0.01207 69 14 H 1S 0.00111 -0.00086 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0.23241 -0.00553 13 4PX 0.87953 0.43866 0.44088 -0.00222 14 4PY 0.80578 0.40478 0.40100 0.00377 15 4PZ 0.91721 0.45499 0.46223 -0.00724 16 5PX 0.17929 0.09026 0.08902 0.00124 17 5PY 0.28005 0.14089 0.13916 0.00173 18 5PZ -0.04375 -0.02492 -0.01884 -0.00608 19 3 C 1S 1.99806 0.99902 0.99905 -0.00003 20 2S 0.72235 0.36719 0.35516 0.01203 21 3S 0.46947 0.25404 0.21542 0.03862 22 4PX 0.87154 0.46965 0.40188 0.06777 23 4PY 0.87357 0.55882 0.31475 0.24407 24 4PZ 0.88174 0.44742 0.43432 0.01311 25 5PX 0.07906 0.05519 0.02387 0.03132 26 5PY 0.30184 0.20832 0.09352 0.11480 27 5PZ 0.17071 0.09070 0.08001 0.01069 28 4 C 1S 1.99814 0.99907 0.99908 -0.00001 29 2S 0.74253 0.36973 0.37280 -0.00307 30 3S 0.45926 0.22685 0.23241 -0.00555 31 4PX 0.88383 0.43929 0.44453 -0.00524 32 4PY 0.80586 0.40473 0.40114 0.00359 33 4PZ 0.91283 0.45431 0.45851 -0.00420 34 5PX 0.11665 0.05841 0.05824 0.00017 35 5PY 0.27883 0.14025 0.13858 0.00166 36 5PZ 0.01998 0.00749 0.01249 -0.00500 37 5 C 1S 1.99810 0.99904 0.99905 -0.00001 38 2S 0.74605 0.37308 0.37297 0.00012 39 3S 0.46199 0.23412 0.22787 0.00624 40 4PX 0.87077 0.44100 0.42977 0.01124 41 4PY 0.80601 0.42845 0.37756 0.05089 42 4PZ 0.89787 0.44787 0.45000 -0.00213 43 5PX 0.16713 0.08597 0.08116 0.00481 44 5PY 0.26821 0.14240 0.12580 0.01660 45 5PZ 0.14013 0.06885 0.07128 -0.00244 46 6 N 1S 1.99872 0.99935 0.99937 -0.00002 47 2S 0.85502 0.43364 0.42138 0.01225 48 3S 0.79430 0.40180 0.39249 0.00931 49 4PX 0.90660 0.48446 0.42215 0.06231 50 4PY 0.94760 0.58802 0.35959 0.22843 51 4PZ 1.07760 0.54370 0.53390 0.00981 52 5PX 0.03559 0.02417 0.01141 0.01276 53 5PY 0.28308 0.17077 0.11231 0.05846 54 5PZ 0.30644 0.14940 0.15705 -0.00765 55 7 H 1S 0.52619 0.25816 0.26802 -0.00986 56 2S 0.30180 0.13684 0.16496 -0.02812 57 8 H 1S 0.53024 0.26384 0.26640 -0.00256 58 2S 0.30712 0.15055 0.15657 -0.00602 59 9 H 1S 0.52769 0.26361 0.26407 -0.00046 60 2S 0.31874 0.15868 0.16006 -0.00139 61 10 H 1S 0.52769 0.26362 0.26407 -0.00046 62 2S 0.31875 0.15869 0.16006 -0.00137 63 11 H 1S 0.53024 0.26384 0.26640 -0.00257 64 2S 0.30711 0.15054 0.15657 -0.00603 65 12 H 1S 0.48057 0.24025 0.24032 -0.00007 66 2S 0.40852 0.20452 0.20399 0.00053 67 13 H 1S 0.52055 0.26060 0.25995 0.00064 68 2S 0.63184 0.31670 0.31514 0.00156 69 14 H 1S 0.48067 0.24030 0.24037 -0.00008 70 2S 0.40847 0.20453 0.20394 0.00058 71 15 H 1S 0.52053 0.26060 0.25993 0.00067 72 2S 0.63158 0.31660 0.31498 0.00162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.495301 0.480377 -0.146299 -0.025213 -0.189763 0.417918 2 C 0.480377 5.266081 0.393371 -0.040047 -0.025235 -0.070713 3 C -0.146299 0.393371 5.582169 0.393453 -0.146296 -0.007137 4 C -0.025213 -0.040047 0.393453 5.265695 0.480465 -0.070703 5 C -0.189763 -0.025235 -0.146296 0.480465 5.495446 0.417715 6 N 0.417918 -0.070713 -0.007137 -0.070703 0.417715 6.562987 7 H 0.003255 -0.017240 0.304763 -0.017221 0.003255 -0.000085 8 H 0.320466 -0.052644 0.006380 -0.002648 0.010694 -0.037923 9 H -0.016360 0.279477 -0.009242 0.006611 0.001382 0.003177 10 H 0.001382 0.006615 -0.009243 0.279445 -0.016374 0.003178 11 H 0.010687 -0.002646 0.006377 -0.052597 0.320487 -0.037918 12 H 0.002749 0.000369 0.000034 0.000359 0.002613 0.026764 13 H -0.000418 -0.000031 -0.000009 -0.000030 -0.000445 -0.014536 14 H 0.002561 0.000355 0.000036 0.000366 0.002712 0.026707 15 H -0.000433 -0.000029 -0.000009 -0.000029 -0.000400 -0.014482 7 8 9 10 11 12 1 C 0.003255 0.320466 -0.016360 0.001382 0.010687 0.002749 2 C -0.017240 -0.052644 0.279477 0.006615 -0.002646 0.000369 3 C 0.304763 0.006380 -0.009242 -0.009243 0.006377 0.000034 4 C -0.017221 -0.002648 0.006611 0.279445 -0.052597 0.000359 5 C 0.003255 0.010694 0.001382 -0.016374 0.320487 0.002613 6 N -0.000085 -0.037923 0.003177 0.003178 -0.037918 0.026764 7 H 0.551394 -0.000102 0.000033 0.000033 -0.000102 0.000000 8 H -0.000102 0.589196 0.004976 0.000002 0.000003 -0.000691 9 H 0.000033 0.004976 0.576468 -0.000092 0.000002 -0.000001 10 H 0.000033 0.000002 -0.000092 0.576520 0.004974 -0.000001 11 H -0.000102 0.000003 0.000002 0.004974 0.589125 -0.000662 12 H 0.000000 -0.000691 -0.000001 -0.000001 -0.000662 0.489836 13 H 0.000000 0.000158 0.000000 0.000000 0.000146 0.366828 14 H 0.000000 -0.000655 -0.000001 -0.000001 -0.000688 0.001242 15 H 0.000000 0.000144 0.000000 0.000000 0.000156 -0.000354 13 14 15 1 C -0.000418 0.002561 -0.000433 2 C -0.000031 0.000355 -0.000029 3 C -0.000009 0.000036 -0.000009 4 C -0.000030 0.000366 -0.000029 5 C -0.000445 0.002712 -0.000400 6 N -0.014536 0.026707 -0.014482 7 H 0.000000 0.000000 0.000000 8 H 0.000158 -0.000655 0.000144 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000146 -0.000688 0.000156 12 H 0.366828 0.001242 -0.000354 13 H 0.800947 -0.000354 0.000125 14 H -0.000354 0.489932 0.366932 15 H 0.000125 0.366932 0.800487 Mulliken atomic charges: 1 1 C -0.356210 2 C -0.218059 3 C -0.368347 4 C -0.217906 5 C -0.356257 6 N -0.204951 7 H 0.172016 8 H 0.162644 9 H 0.153568 10 H 0.153562 11 H 0.162655 12 H 0.110916 13 H -0.152383 14 H 0.110857 15 H -0.152109 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.193565 2 C -0.064491 3 C -0.196330 4 C -0.064344 5 C -0.193601 6 N -0.287669 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.129823 0.077241 -0.041409 0.015593 0.015993 -0.112118 2 C 0.077241 0.054589 -0.161818 0.019545 0.015610 -0.023203 3 C -0.041409 -0.161818 0.912090 -0.161693 -0.041441 0.028292 4 C 0.015593 0.019545 -0.161693 0.054209 0.077242 -0.023188 5 C 0.015993 0.015610 -0.041441 0.077242 0.130201 -0.112200 6 N -0.112118 -0.023203 0.028292 -0.023188 -0.112200 0.624314 7 H 0.000088 -0.001630 -0.001961 -0.001632 0.000088 -0.000004 8 H 0.002480 -0.000268 0.000128 0.000053 -0.000111 0.000021 9 H -0.001457 0.002553 0.000004 0.000060 -0.000024 -0.000041 10 H -0.000024 0.000060 0.000004 0.002553 -0.001456 -0.000041 11 H -0.000111 0.000053 0.000128 -0.000270 0.002479 0.000022 12 H -0.001074 -0.000092 0.000046 -0.000089 -0.001040 0.003674 13 H 0.000547 0.000030 -0.000012 0.000028 0.000522 -0.001812 14 H -0.001067 -0.000092 0.000048 -0.000096 -0.001107 0.003823 15 H 0.000535 0.000029 -0.000013 0.000031 0.000563 -0.001870 7 8 9 10 11 12 1 C 0.000088 0.002480 -0.001457 -0.000024 -0.000111 -0.001074 2 C -0.001630 -0.000268 0.002553 0.000060 0.000053 -0.000092 3 C -0.001961 0.000128 0.000004 0.000004 0.000128 0.000046 4 C -0.001632 0.000053 0.000060 0.002553 -0.000270 -0.000089 5 C 0.000088 -0.000111 -0.000024 -0.001456 0.002479 -0.001040 6 N -0.000004 0.000021 -0.000041 -0.000041 0.000022 0.003674 7 H -0.033249 0.000003 0.000158 0.000158 0.000003 0.000000 8 H 0.000003 -0.011055 0.000119 0.000000 -0.000004 0.000042 9 H 0.000158 0.000119 -0.003220 0.000002 0.000000 0.000000 10 H 0.000158 0.000000 0.000002 -0.003204 0.000119 0.000000 11 H 0.000003 -0.000004 0.000000 0.000119 -0.011068 0.000040 12 H 0.000000 0.000042 0.000000 0.000000 0.000040 0.001838 13 H 0.000000 -0.000013 0.000000 0.000000 -0.000012 -0.002749 14 H 0.000000 0.000040 0.000000 0.000000 0.000042 -0.000287 15 H 0.000000 -0.000012 0.000000 0.000000 -0.000013 0.000153 13 14 15 1 C 0.000547 -0.001067 0.000535 2 C 0.000030 -0.000092 0.000029 3 C -0.000012 0.000048 -0.000013 4 C 0.000028 -0.000096 0.000031 5 C 0.000522 -0.001107 0.000563 6 N -0.001812 0.003823 -0.001870 7 H 0.000000 0.000000 0.000000 8 H -0.000013 0.000040 -0.000012 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000012 0.000042 -0.000013 12 H -0.002749 -0.000287 0.000153 13 H 0.005607 0.000153 -0.000090 14 H 0.000153 0.001937 -0.002885 15 H -0.000090 -0.002885 0.005858 Mulliken atomic spin densities: 1 1 C 0.085039 2 C -0.017393 3 C 0.532392 4 C -0.017653 5 C 0.085319 6 N 0.385668 7 H -0.037978 8 H -0.008578 9 H -0.001846 10 H -0.001829 11 H -0.008593 12 H 0.000461 13 H 0.002199 14 H 0.000509 15 H 0.002285 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.085811 2 C 0.032158 3 C -0.472785 4 C 0.032451 5 C 0.085644 6 N -0.725423 7 H 0.008469 8 H -0.023170 9 H -0.025939 10 H -0.025956 11 H -0.023139 12 H 0.248472 13 H -0.222497 14 H 0.248014 15 H -0.222109 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062642 2 C 0.006218 3 C -0.464317 4 C 0.006495 5 C 0.062505 6 N -0.673543 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= -1.00000 Electronic spatial extent (au): = 1132.5129 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0883 Y= -0.0144 Z= 1.8276 Tot= 8.2922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2021 YY= -47.9743 ZZ= -58.0128 XY= 2.6737 XZ= 5.9245 YZ= 0.6320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4724 YY= 6.7554 ZZ= -3.2830 XY= 2.6737 XZ= 5.9245 YZ= 0.6320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.1488 YYY= -0.0115 ZZZ= 19.1247 XYY= -76.7077 XXY= 9.5711 XXZ= 11.6722 XZZ= -98.7996 YZZ= -1.1400 YYZ= -0.9693 XYZ= -1.0881 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1010.8430 YYYY= -175.2171 ZZZZ= -739.1966 XXXY= -1.6172 XXXZ= 57.0277 YYYX= -40.9574 YYYZ= -6.9608 ZZZX= 89.4013 ZZZY= 4.4442 XXYY= -200.2525 XXZZ= -328.9837 YYZZ= -159.3056 XXYZ= -12.4892 YYXZ= 16.3112 ZZXY= 1.1925 N-N= 2.252460362769D+02 E-N=-1.040631890733D+03 KE= 2.489570806975D+02 Orbital energies and kinetic energies (alpha): 1 2 19 O -0.18366 1.03757 20 O -0.15294 1.40847 21 O -0.08407 1.26053 22 O -0.07186 1.10208 23 O -0.05379 1.77106 24 O 0.09827 1.49425 25 V 0.18392 1.27776 26 V 0.27604 0.77887 27 V 0.29771 1.41742 28 V 0.31197 0.85071 29 V 0.31344 1.09912 Orbital energies and kinetic energies (beta): 1 2 19 O -0.16324 0.97305 20 O -0.15008 1.40869 21 O -0.06079 1.09513 22 O -0.04581 1.19392 23 O -0.04333 1.75148 24 V 0.18403 1.37850 25 V 0.18740 1.26457 26 V 0.27805 0.77916 27 V 0.30907 0.79315 28 V 0.31798 1.10682 29 V 0.32017 1.03137 Total kinetic energy from orbitals= 2.489570806975D+02 Exact polarizability: 64.705 12.870 43.170 -8.112 2.368 101.627 Approx polarizability: 92.447 22.366 55.344 -13.996 4.069 156.243 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00506 5.68793 2.02960 1.89729 2 C(13) -0.01348 -15.15949 -5.40928 -5.05666 3 C(13) 0.06853 77.03915 27.48948 25.69749 4 C(13) -0.01353 -15.20488 -5.42548 -5.07180 5 C(13) 0.00510 5.73585 2.04669 1.91327 6 N(14) 0.09424 30.44801 10.86461 10.15636 7 H(1) -0.00817 -36.53258 -13.03573 -12.18596 8 H(1) -0.00220 -9.84521 -3.51302 -3.28401 9 H(1) -0.00043 -1.93032 -0.68878 -0.64388 10 H(1) -0.00043 -1.91367 -0.68284 -0.63833 11 H(1) -0.00221 -9.86353 -3.51955 -3.29012 12 H(1) -0.00007 -0.31488 -0.11236 -0.10503 13 H(1) 0.00057 2.55233 0.91073 0.85137 14 H(1) -0.00008 -0.33836 -0.12073 -0.11286 15 H(1) 0.00059 2.64899 0.94522 0.88361 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.020986 0.080870 -0.059884 2 Atom -0.005424 0.010162 -0.004738 3 Atom -0.117604 0.378772 -0.261168 4 Atom -0.003118 0.009973 -0.006855 5 Atom -0.025804 0.080909 -0.055106 6 Atom -0.197047 0.653921 -0.456873 7 Atom -0.026453 -0.008065 0.034518 8 Atom 0.003806 -0.002547 -0.001259 9 Atom 0.004423 -0.002460 -0.001963 10 Atom 0.002536 -0.002492 -0.000044 11 Atom 0.009496 -0.002434 -0.007062 12 Atom -0.005557 -0.002334 0.007891 13 Atom -0.002355 -0.000898 0.003253 14 Atom -0.002886 -0.002406 0.005292 15 Atom -0.001180 -0.000929 0.002109 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.067381 0.001553 -0.016394 2 Atom -0.009850 0.002755 -0.000564 3 Atom -0.325482 0.029119 -0.063975 4 Atom -0.009121 -0.002273 -0.003154 5 Atom -0.068951 0.012518 -0.010529 6 Atom -0.557516 0.053655 -0.110784 7 Atom -0.014000 -0.013586 -0.003296 8 Atom 0.005597 0.008866 0.004818 9 Atom 0.004345 -0.001101 -0.000290 10 Atom 0.003827 0.003134 0.001997 11 Atom 0.007170 -0.003999 -0.002096 12 Atom -0.000362 0.000555 -0.006489 13 Atom -0.000191 0.000313 -0.002842 14 Atom -0.002976 -0.005439 0.005755 15 Atom -0.001324 -0.002313 0.002498 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0647 -8.676 -3.096 -2.894 0.4171 0.2902 0.8613 1 C(13) Bbb -0.0511 -6.857 -2.447 -2.287 0.7946 0.3436 -0.5005 Bcc 0.1158 15.533 5.542 5.181 -0.4411 0.8932 -0.0873 Baa -0.0110 -1.476 -0.527 -0.492 0.8556 0.3891 -0.3413 2 C(13) Bbb -0.0041 -0.547 -0.195 -0.182 0.2711 0.2247 0.9360 Bcc 0.0151 2.023 0.722 0.675 -0.4409 0.8934 -0.0867 Baa -0.2792 -37.461 -13.367 -12.496 0.8730 0.4501 0.1875 3 C(13) Bbb -0.2668 -35.808 -12.777 -11.944 -0.2065 -0.0071 0.9784 Bcc 0.5460 73.269 26.144 24.440 -0.4418 0.8929 -0.0867 Baa -0.0109 -1.459 -0.521 -0.487 0.6434 0.3819 0.6635 4 C(13) Bbb -0.0039 -0.527 -0.188 -0.176 -0.6239 -0.2407 0.7435 Bcc 0.0148 1.986 0.709 0.663 -0.4436 0.8923 -0.0834 Baa -0.0648 -8.695 -3.102 -2.900 0.7289 0.3005 -0.6152 5 C(13) Bbb -0.0513 -6.878 -2.454 -2.294 0.5231 0.3353 0.7835 Bcc 0.1160 15.573 5.557 5.194 -0.4417 0.8929 -0.0872 Baa -0.4731 -18.246 -6.511 -6.086 0.8728 0.4503 0.1882 6 N(14) Bbb -0.4675 -18.031 -6.434 -6.015 -0.2075 -0.0065 0.9782 Bcc 0.9406 36.277 12.945 12.101 -0.4417 0.8929 -0.0877 Baa -0.0366 -19.524 -6.967 -6.512 0.8730 0.4501 0.1877 7 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.4418 0.8929 -0.0866 Bcc 0.0374 19.961 7.122 6.658 -0.2065 -0.0073 0.9784 Baa -0.0080 -4.287 -1.530 -1.430 -0.5327 -0.1822 0.8265 8 H(1) Bbb -0.0058 -3.084 -1.100 -1.029 -0.4409 0.8933 -0.0872 Bcc 0.0138 7.371 2.630 2.459 0.7224 0.4109 0.5562 Baa -0.0046 -2.444 -0.872 -0.815 -0.4416 0.8930 -0.0870 9 H(1) Bbb -0.0021 -1.115 -0.398 -0.372 0.0773 0.1345 0.9879 Bcc 0.0067 3.559 1.270 1.187 0.8939 0.4295 -0.1284 Baa -0.0046 -2.444 -0.872 -0.815 -0.4414 0.8930 -0.0882 10 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 -0.4702 -0.1464 0.8704 Bcc 0.0067 3.550 1.267 1.184 0.7643 0.4256 0.4845 Baa -0.0081 -4.296 -1.533 -1.433 0.1536 0.1673 0.9739 11 H(1) Bbb -0.0058 -3.084 -1.100 -1.029 -0.4413 0.8934 -0.0839 Bcc 0.0138 7.380 2.633 2.462 0.8841 0.4169 -0.2110 Baa -0.0056 -3.004 -1.072 -1.002 0.8699 0.4576 0.1839 12 H(1) Bbb -0.0054 -2.900 -1.035 -0.967 -0.4916 0.7747 0.3977 Bcc 0.0111 5.904 2.107 1.969 0.0395 -0.4364 0.8989 Baa -0.0024 -1.275 -0.455 -0.425 0.8641 0.4671 0.1873 13 H(1) Bbb -0.0023 -1.241 -0.443 -0.414 -0.5006 0.7596 0.4151 Bcc 0.0047 2.516 0.898 0.839 0.0516 -0.4525 0.8903 Baa -0.0057 -3.015 -1.076 -1.006 0.8679 0.4591 0.1899 14 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.2878 0.7762 -0.5610 Bcc 0.0111 5.929 2.116 1.978 -0.4049 0.4322 0.8058 Baa -0.0024 -1.275 -0.455 -0.425 0.8636 0.4697 0.1831 15 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.2909 0.7609 -0.5800 Bcc 0.0047 2.517 0.898 0.840 -0.4118 0.4477 0.7938 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:25:20 2008, MaxMem= 62914560 cpu: 1.0 (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= 7884. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Sun Jun 1 21:25:21 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 21:25:23 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 21:27:14 2008, MaxMem= 62914560 cpu: 219.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18216362D+00-5.67187930D-03 7.19017934D-01 Polarizability= 6.47045418D+01 1.28699561D+01 4.31697971D+01 -8.11222143D+00 2.36777616D+00 1.01627417D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002361 0.000024087 0.000002102 2 6 0.000008439 -0.000016529 -0.000010630 3 6 -0.000001916 0.000000556 0.000020085 4 6 0.000002771 0.000010738 -0.000014394 5 6 0.000001582 -0.000028824 -0.000020273 6 7 -0.000018258 0.000002731 0.000097123 7 1 0.000004669 0.000000089 -0.000006269 8 1 0.000000877 -0.000010592 0.000004766 9 1 -0.000000475 -0.000001396 0.000002126 10 1 0.000004050 -0.000000275 0.000000765 11 1 -0.000000023 0.000015066 0.000013069 12 1 0.000023181 -0.000261185 -0.000191148 13 1 -0.000025125 0.000198327 0.000140038 14 1 0.000009763 0.000269652 -0.000178965 15 1 -0.000011895 -0.000202444 0.000141605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269652 RMS 0.000087471 Leave Link 716 at Sun Jun 1 21:27:15 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 D2Numr ... symmetry will not be used. Leave Link 106 at Sun Jun 1 21:27:16 2008, MaxMem= 62914560 cpu: 0.0 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:27:18 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= 1173 LenP2D= 5978. 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 21:27:20 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.5056084525 hartrees. Leave Link 303 at Sun Jun 1 21:27:21 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:27:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.566759265925 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.566759265925 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.99D-04 MaxDP=4.10D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -250.566816318080 Delta-E= -0.000057052154 Rises=F Damp=T DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.566816318080 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.411D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.410D-01 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.74D-03 DE=-5.71D-05 OVMax= 5.01D-03 Cycle 3 Pass 1 IDiag 1: E= -250.566864572934 Delta-E= -0.000048254854 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.566864572934 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 Coeff-Com: -0.163D+00 0.647D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.535D-01 0.212D+00 0.841D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.06D-03 DE=-4.83D-05 OVMax= 3.46D-03 Cycle 4 Pass 1 IDiag 1: E= -250.566855057327 Delta-E= 0.000009515607 Rises=F Damp=F DIIS: error= 7.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.566864572934 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 7.45D-04 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 2.68D-01 WtEn= 7.32D-01 Coeff-Com: -0.489D-01 0.255D+00 0.533D+00 0.261D+00 Coeff-En: 0.000D+00 0.000D+00 0.626D+00 0.374D+00 Coeff: -0.131D-01 0.685D-01 0.601D+00 0.343D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=1.02D-03 DE= 9.52D-06 OVMax= 2.18D-03 Cycle 5 Pass 1 IDiag 1: E= -250.566874267712 Delta-E= -0.000019210385 Rises=F Damp=F DIIS: error= 9.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.566874267712 IErMin= 5 ErrMin= 9.53D-05 ErrMax= 9.53D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 2.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01-0.907D-01 0.275D+00 0.219D+00 0.552D+00 Coeff: 0.442D-01-0.907D-01 0.275D+00 0.219D+00 0.552D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.75D-04 DE=-1.92D-05 OVMax= 2.88D-04 Cycle 6 Pass 1 IDiag 1: E= -250.566874810193 Delta-E= -0.000000542481 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.566874810193 IErMin= 6 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-02-0.122D-01 0.125D-01 0.102D-01 0.456D-01 0.939D+00 Coeff: 0.489D-02-0.122D-01 0.125D-01 0.102D-01 0.456D-01 0.939D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=7.81D-05 DE=-5.42D-07 OVMax= 2.30D-04 Cycle 7 Pass 1 IDiag 1: E= -250.566874821809 Delta-E= -0.000000011616 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.566874821809 IErMin= 6 ErrMin= 1.00D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.231D-01-0.896D-01-0.727D-01-0.165D+00 0.734D+00 Coeff-Com: 0.582D+00 Coeff: -0.120D-01 0.231D-01-0.896D-01-0.727D-01-0.165D+00 0.734D+00 Coeff: 0.582D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=3.96D-05 DE=-1.16D-08 OVMax= 1.32D-04 Cycle 8 Pass 1 IDiag 1: E= -250.566874830002 Delta-E= -0.000000008193 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.566874830002 IErMin= 8 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 7.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.187D-02 0.407D-02 0.134D-02-0.191D-02-0.293D+00 Coeff-Com: -0.422D+00 0.171D+01 Coeff: -0.404D-03 0.187D-02 0.407D-02 0.134D-02-0.191D-02-0.293D+00 Coeff: -0.422D+00 0.171D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=5.88D-05 DE=-8.19D-09 OVMax= 2.13D-04 Cycle 9 Pass 1 IDiag 1: E= -250.566874834572 Delta-E= -0.000000004569 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.566874834572 IErMin= 9 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.342D-02 0.146D-01 0.117D-01 0.262D-01-0.853D-01 Coeff-Com: -0.243D+00 0.226D+00 0.105D+01 Coeff: 0.186D-02-0.342D-02 0.146D-01 0.117D-01 0.262D-01-0.853D-01 Coeff: -0.243D+00 0.226D+00 0.105D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.93D-05 DE=-4.57D-09 OVMax= 7.25D-05 Cycle 10 Pass 1 IDiag 1: E= -250.566874835229 Delta-E= -0.000000000658 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.566874835229 IErMin=10 ErrMin= 9.97D-07 ErrMax= 9.97D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.233D-02 0.544D-02 0.516D-02 0.129D-01 0.977D-01 Coeff-Com: -0.685D-02-0.515D+00 0.494D+00 0.907D+00 Coeff: 0.106D-02-0.233D-02 0.544D-02 0.516D-02 0.129D-01 0.977D-01 Coeff: -0.685D-02-0.515D+00 0.494D+00 0.907D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=1.11D-05 DE=-6.58D-10 OVMax= 4.56D-05 Cycle 11 Pass 1 IDiag 1: E= -250.566874835439 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.566874835439 IErMin=11 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-04 0.386D-04-0.165D-02-0.109D-02-0.254D-02 0.510D-01 Coeff-Com: 0.183D-01-0.147D+00-0.750D-01 0.213D+00 0.945D+00 Coeff: -0.838D-04 0.386D-04-0.165D-02-0.109D-02-0.254D-02 0.510D-01 Coeff: 0.183D-01-0.147D+00-0.750D-01 0.213D+00 0.945D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=4.85D-06 DE=-2.10D-10 OVMax= 1.67D-05 Cycle 12 Pass 1 IDiag 1: E= -250.566874835476 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.566874835476 IErMin=12 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-03 0.599D-03-0.212D-02-0.180D-02-0.477D-02-0.492D-04 Coeff-Com: -0.150D-04 0.760D-01-0.177D+00-0.155D+00 0.474D+00 0.790D+00 Coeff: -0.294D-03 0.599D-03-0.212D-02-0.180D-02-0.477D-02-0.492D-04 Coeff: -0.150D-04 0.760D-01-0.177D+00-0.155D+00 0.474D+00 0.790D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=2.16D-06 DE=-3.66D-11 OVMax= 9.59D-06 Cycle 13 Pass 1 IDiag 1: E= -250.566874835487 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.566874835487 IErMin=13 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 8.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.284D-03-0.279D-03-0.397D-03-0.140D-02-0.228D-01 Coeff-Com: -0.142D-01 0.121D+00-0.639D-01-0.195D+00-0.173D+00 0.428D+00 Coeff-Com: 0.921D+00 Coeff: -0.104D-03 0.284D-03-0.279D-03-0.397D-03-0.140D-02-0.228D-01 Coeff: -0.142D-01 0.121D+00-0.639D-01-0.195D+00-0.173D+00 0.428D+00 Coeff: 0.921D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.82D-06 DE=-1.16D-11 OVMax= 5.45D-06 Cycle 14 Pass 1 IDiag 1: E= -250.566874835491 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -250.566874835491 IErMin=14 ErrMin= 5.19D-08 ErrMax= 5.19D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-05 0.271D-04 0.118D-03 0.731D-04 0.721D-05-0.668D-02 Coeff-Com: -0.459D-02 0.285D-01-0.302D-02-0.429D-01-0.916D-01 0.515D-01 Coeff-Com: 0.263D+00 0.805D+00 Coeff: -0.289D-05 0.271D-04 0.118D-03 0.731D-04 0.721D-05-0.668D-02 Coeff: -0.459D-02 0.285D-01-0.302D-02-0.429D-01-0.916D-01 0.515D-01 Coeff: 0.263D+00 0.805D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=2.58D-07 DE=-3.75D-12 OVMax= 8.32D-07 Cycle 15 Pass 1 IDiag 1: E= -250.566874835489 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -250.566874835491 IErMin=15 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 6.00D-14 BMatP= 1.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.488D-04 0.125D-03 0.131D-03 0.316D-03 0.153D-02 Coeff-Com: 0.700D-03-0.109D-01 0.124D-01 0.193D-01-0.120D-01-0.646D-01 Coeff-Com: -0.621D-01 0.471D+00 0.644D+00 Coeff: 0.213D-04-0.488D-04 0.125D-03 0.131D-03 0.316D-03 0.153D-02 Coeff: 0.700D-03-0.109D-01 0.124D-01 0.193D-01-0.120D-01-0.646D-01 Coeff: -0.621D-01 0.471D+00 0.644D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.228 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=6.32D-08 DE= 1.82D-12 OVMax= 1.01D-07 SCF Done: E(UB+HF-LYP) = -250.566874835 A.U. after 15 cycles Convg = 0.3363D-08 -V/T = 2.0065 S**2 = 0.7611 KE= 2.489565666674D+02 PE=-1.040894586301D+03 EE= 3.158655363453D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:27:52 2008, MaxMem= 62914560 cpu: 57.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85628911D-01 Leave Link 801 at Sun Jun 1 21:27:54 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:27:55 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 21:27:56 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 21:29:11 2008, MaxMem= 62914560 cpu: 147.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 1.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.647710D+02 2 0.128189D+02 0.432254D+02 3 -0.823657D+01 0.248539D+01 0.101841D+03 Isotropic polarizability for W= 0.000000 69.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:29:28 2008, MaxMem= 62914560 cpu: 31.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.11017 -10.02578 -10.02298 -10.01144 -10.00806 Alpha occ. eigenvalues -- -9.99285 -0.71383 -0.58890 -0.56202 -0.43703 Alpha occ. eigenvalues -- -0.41763 -0.32795 -0.28546 -0.27397 -0.26479 Alpha occ. eigenvalues -- -0.26420 -0.23684 -0.20559 -0.18930 -0.15841 Alpha occ. eigenvalues -- -0.08956 -0.07737 -0.05982 0.09275 Alpha virt. eigenvalues -- 0.17838 0.26857 0.29184 0.30479 0.30814 Alpha virt. eigenvalues -- 0.31331 0.31988 0.34232 0.34626 0.40633 Alpha virt. eigenvalues -- 0.41369 0.43362 0.44350 0.47871 0.48687 Alpha virt. eigenvalues -- 0.52331 0.53796 0.53942 0.54392 0.59585 Alpha virt. eigenvalues -- 0.60102 0.60301 0.61468 0.66049 0.66761 Alpha virt. eigenvalues -- 0.71324 0.73988 0.79065 0.81899 0.82909 Alpha virt. eigenvalues -- 0.82997 0.85458 0.89543 0.98210 1.04993 Alpha virt. eigenvalues -- 1.07303 1.23311 1.24071 1.26222 1.26897 Alpha virt. eigenvalues -- 1.32382 1.35410 1.38086 1.43219 1.44569 Alpha virt. eigenvalues -- 1.53545 1.64642 1.88853 Beta occ. eigenvalues -- -14.10177 -10.02448 -10.02164 -10.01169 -10.00819 Beta occ. eigenvalues -- -9.98596 -0.70204 -0.57776 -0.55794 -0.42529 Beta occ. eigenvalues -- -0.41553 -0.32494 -0.28187 -0.27356 -0.26359 Beta occ. eigenvalues -- -0.26118 -0.23571 -0.20187 -0.16885 -0.15556 Beta occ. eigenvalues -- -0.06629 -0.05137 -0.04937 Beta virt. eigenvalues -- 0.17851 0.18187 0.27058 0.30183 0.31233 Beta virt. eigenvalues -- 0.31437 0.32229 0.32655 0.34437 0.34741 Beta virt. eigenvalues -- 0.40940 0.41679 0.43391 0.44603 0.48639 Beta virt. eigenvalues -- 0.48756 0.52751 0.54469 0.54758 0.55316 Beta virt. eigenvalues -- 0.59872 0.60409 0.60607 0.62909 0.66749 Beta virt. eigenvalues -- 0.66937 0.71715 0.74426 0.79196 0.82065 Beta virt. eigenvalues -- 0.83497 0.84160 0.85734 0.89789 0.99590 Beta virt. eigenvalues -- 1.05332 1.07670 1.24009 1.24332 1.26443 Beta virt. eigenvalues -- 1.27203 1.32624 1.35408 1.38100 1.43371 Beta virt. eigenvalues -- 1.44638 1.53537 1.64907 1.89948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486044 0.484886 -0.145168 -0.025096 -0.189539 0.417346 2 C 0.484886 5.251750 0.393651 -0.040302 -0.025354 -0.070535 3 C -0.145168 0.393651 5.576836 0.396139 -0.147592 -0.007122 4 C -0.025096 -0.040302 0.396139 5.274475 0.476751 -0.071060 5 C -0.189539 -0.025354 -0.147592 0.476751 5.507654 0.417104 6 N 0.417346 -0.070535 -0.007122 -0.071060 0.417104 6.565148 7 H 0.003311 -0.016021 0.305441 -0.018630 0.003230 -0.000086 8 H 0.322616 -0.051155 0.006423 -0.002570 0.010425 -0.037919 9 H -0.016402 0.283561 -0.010027 0.006556 0.001401 0.003147 10 H 0.001348 0.006651 -0.008073 0.275956 -0.016761 0.003211 11 H 0.010862 -0.002708 0.006350 -0.053340 0.317484 -0.038118 12 H 0.002601 0.000348 0.000036 0.000366 0.002700 0.026647 13 H -0.000436 -0.000030 -0.000009 -0.000028 -0.000419 -0.014509 14 H 0.002466 0.000350 0.000035 0.000388 0.002849 0.027981 15 H -0.000467 -0.000031 -0.000009 -0.000030 -0.000392 -0.014815 7 8 9 10 11 12 1 C 0.003311 0.322616 -0.016402 0.001348 0.010862 0.002601 2 C -0.016021 -0.051155 0.283561 0.006651 -0.002708 0.000348 3 C 0.305441 0.006423 -0.010027 -0.008073 0.006350 0.000036 4 C -0.018630 -0.002570 0.006556 0.275956 -0.053340 0.000366 5 C 0.003230 0.010425 0.001401 -0.016761 0.317484 0.002700 6 N -0.000086 -0.037919 0.003147 0.003211 -0.038118 0.026647 7 H 0.549165 -0.000099 -0.000045 0.000054 -0.000103 0.000000 8 H -0.000099 0.580272 0.004682 0.000002 0.000001 -0.000678 9 H -0.000045 0.004682 0.566025 -0.000092 0.000002 -0.000001 10 H 0.000054 0.000002 -0.000092 0.584846 0.005251 -0.000001 11 H -0.000103 0.000001 0.000002 0.005251 0.600342 -0.000668 12 H 0.000000 -0.000678 -0.000001 -0.000001 -0.000668 0.490505 13 H 0.000000 0.000156 0.000000 0.000000 0.000146 0.367148 14 H 0.000000 -0.000661 -0.000001 -0.000002 -0.000715 0.001255 15 H 0.000000 0.000147 0.000000 0.000000 0.000160 -0.000361 13 14 15 1 C -0.000436 0.002466 -0.000467 2 C -0.000030 0.000350 -0.000031 3 C -0.000009 0.000035 -0.000009 4 C -0.000028 0.000388 -0.000030 5 C -0.000419 0.002849 -0.000392 6 N -0.014509 0.027981 -0.014815 7 H 0.000000 0.000000 0.000000 8 H 0.000156 -0.000661 0.000147 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000002 0.000000 11 H 0.000146 -0.000715 0.000160 12 H 0.367148 0.001255 -0.000361 13 H 0.799603 -0.000356 0.000128 14 H -0.000356 0.486913 0.364674 15 H 0.000128 0.364674 0.808642 Mulliken atomic charges: 1 1 C -0.354373 2 C -0.215060 3 C -0.366911 4 C -0.219575 5 C -0.359542 6 N -0.206421 7 H 0.173784 8 H 0.168355 9 H 0.161194 10 H 0.147608 11 H 0.155054 12 H 0.110104 13 H -0.151395 14 H 0.114823 15 H -0.157645 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.186018 2 C -0.053866 3 C -0.193127 4 C -0.071967 5 C -0.204488 6 N -0.290534 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.133547 0.076667 -0.041376 0.015346 0.016211 -0.112166 2 C 0.076667 0.058532 -0.162015 0.019172 0.015837 -0.023389 3 C -0.041376 -0.162015 0.909417 -0.158115 -0.041820 0.028229 4 C 0.015346 0.019172 -0.158115 0.043862 0.077607 -0.022639 5 C 0.016211 0.015837 -0.041820 0.077607 0.132160 -0.113743 6 N -0.112166 -0.023389 0.028229 -0.022639 -0.113743 0.624756 7 H 0.000087 -0.001657 -0.002052 -0.001588 0.000089 -0.000004 8 H 0.002379 -0.000319 0.000122 0.000053 -0.000109 0.000026 9 H -0.001447 0.002465 -0.000002 0.000061 -0.000024 -0.000039 10 H -0.000024 0.000061 0.000007 0.002629 -0.001451 -0.000042 11 H -0.000112 0.000053 0.000131 -0.000241 0.002597 0.000014 12 H -0.001056 -0.000094 0.000048 -0.000090 -0.001049 0.003678 13 H 0.000539 0.000030 -0.000013 0.000028 0.000530 -0.001818 14 H -0.001124 -0.000095 0.000048 -0.000097 -0.001196 0.004075 15 H 0.000550 0.000030 -0.000013 0.000031 0.000596 -0.001943 7 8 9 10 11 12 1 C 0.000087 0.002379 -0.001447 -0.000024 -0.000112 -0.001056 2 C -0.001657 -0.000319 0.002465 0.000061 0.000053 -0.000094 3 C -0.002052 0.000122 -0.000002 0.000007 0.000131 0.000048 4 C -0.001588 0.000053 0.000061 0.002629 -0.000241 -0.000090 5 C 0.000089 -0.000109 -0.000024 -0.001451 0.002597 -0.001049 6 N -0.000004 0.000026 -0.000039 -0.000042 0.000014 0.003678 7 H -0.033135 0.000003 0.000154 0.000157 0.000003 0.000000 8 H 0.000003 -0.011074 0.000123 0.000000 -0.000004 0.000040 9 H 0.000154 0.000123 -0.003300 0.000002 0.000000 0.000000 10 H 0.000157 0.000000 0.000002 -0.002881 0.000115 0.000000 11 H 0.000003 -0.000004 0.000000 0.000115 -0.011282 0.000039 12 H 0.000000 0.000040 0.000000 0.000000 0.000039 0.001826 13 H 0.000000 -0.000012 0.000000 0.000000 -0.000012 -0.002739 14 H 0.000000 0.000042 0.000000 0.000000 0.000046 -0.000301 15 H 0.000000 -0.000013 0.000000 0.000000 -0.000014 0.000157 13 14 15 1 C 0.000539 -0.001124 0.000550 2 C 0.000030 -0.000095 0.000030 3 C -0.000013 0.000048 -0.000013 4 C 0.000028 -0.000097 0.000031 5 C 0.000530 -0.001196 0.000596 6 N -0.001818 0.004075 -0.001943 7 H 0.000000 0.000000 0.000000 8 H -0.000012 0.000042 -0.000013 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000012 0.000046 -0.000014 12 H -0.002739 -0.000301 0.000157 13 H 0.005600 0.000161 -0.000093 14 H 0.000161 0.002284 -0.003206 15 H -0.000093 -0.003206 0.006268 Mulliken atomic spin densities: 1 1 C 0.088019 2 C -0.014722 3 C 0.532597 4 C -0.023982 5 C 0.086234 6 N 0.384994 7 H -0.037943 8 H -0.008744 9 H -0.002006 10 H -0.001427 11 H -0.008667 12 H 0.000458 13 H 0.002201 14 H 0.000638 15 H 0.002351 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.086157 2 C 0.032361 3 C -0.473047 4 C 0.037534 5 C 0.079013 6 N -0.725336 7 H 0.009777 8 H -0.017844 9 H -0.018671 10 H -0.031465 11 H -0.029955 12 H 0.247180 13 H -0.221177 14 H 0.256664 15 H -0.231192 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068313 2 C 0.013690 3 C -0.463270 4 C 0.006069 5 C 0.049058 6 N -0.673861 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= -1.00000 Electronic spatial extent (au): = 1133.2927 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3992 Y= -0.0761 Z= 1.8668 Tot= 8.6045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1717 YY= -47.9983 ZZ= -58.0680 XY= 2.6137 XZ= 5.9197 YZ= 0.5285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0923 YY= 7.0810 ZZ= -2.9886 XY= 2.6137 XZ= 5.9197 YZ= 0.5285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -238.9491 YYY= -0.1474 ZZZ= 19.5934 XYY= -77.1633 XXY= 9.2129 XXZ= 11.7766 XZZ= -99.7629 YZZ= -0.9818 YYZ= -0.8399 XYZ= -1.3939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.9827 YYYY= -175.3659 ZZZZ= -740.4705 XXXY= -2.8573 XXXZ= 57.3647 YYYX= -40.9943 YYYZ= -7.4262 ZZZX= 90.3869 ZZZY= 3.0183 XXYY= -201.7176 XXZZ= -332.2656 YYZZ= -159.7207 XXYZ= -13.6332 YYXZ= 16.6390 ZZXY= 1.9113 N-N= 2.255056084525D+02 E-N=-1.040894586965D+03 KE= 2.489565666674D+02 Exact polarizability: 64.771 12.819 43.225 -8.237 2.485 101.841 Approx polarizability: 92.541 22.331 55.397 -14.176 4.114 156.381 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00550 6.18439 2.20674 2.06289 2 C(13) -0.01314 -14.76906 -5.26997 -4.92643 3 C(13) 0.06864 77.16433 27.53415 25.73925 4 C(13) -0.01438 -16.16207 -5.76703 -5.39109 5 C(13) 0.00524 5.89127 2.10215 1.96512 6 N(14) 0.09419 30.43351 10.85943 10.15153 7 H(1) -0.00818 -36.58513 -13.05448 -12.20349 8 H(1) -0.00226 -10.08641 -3.59908 -3.36447 9 H(1) -0.00047 -2.10693 -0.75181 -0.70280 10 H(1) -0.00034 -1.51493 -0.54057 -0.50533 11 H(1) -0.00221 -9.85693 -3.51720 -3.28792 12 H(1) -0.00007 -0.31534 -0.11252 -0.10519 13 H(1) 0.00057 2.55362 0.91120 0.85180 14 H(1) -0.00006 -0.27234 -0.09718 -0.09084 15 H(1) 0.00059 2.65492 0.94734 0.88559 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.021807 0.083427 -0.061620 2 Atom -0.006040 0.012071 -0.006031 3 Atom -0.117628 0.379054 -0.261426 4 Atom -0.001876 0.005682 -0.003806 5 Atom -0.025665 0.081069 -0.055403 6 Atom -0.197468 0.653289 -0.455821 7 Atom -0.026508 -0.008095 0.034603 8 Atom 0.003757 -0.002554 -0.001203 9 Atom 0.004529 -0.002465 -0.002064 10 Atom 0.002528 -0.002528 0.000000 11 Atom 0.009550 -0.002396 -0.007154 12 Atom -0.005564 -0.002332 0.007896 13 Atom -0.002358 -0.000896 0.003254 14 Atom -0.002872 -0.002417 0.005289 15 Atom -0.001175 -0.000935 0.002109 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.069680 0.001711 -0.016765 2 Atom -0.011753 0.002938 -0.001069 3 Atom -0.325880 0.028923 -0.063310 4 Atom -0.005191 -0.002635 -0.002530 5 Atom -0.068947 0.012501 -0.010476 6 Atom -0.556338 0.054890 -0.113726 7 Atom -0.013973 -0.013494 -0.003366 8 Atom 0.005645 0.009053 0.004930 9 Atom 0.004401 -0.001243 -0.000358 10 Atom 0.003782 0.002786 0.001836 11 Atom 0.007143 -0.003947 -0.002089 12 Atom -0.000353 0.000536 -0.006509 13 Atom -0.000187 0.000305 -0.002850 14 Atom -0.002981 -0.005462 0.005750 15 Atom -0.001330 -0.002326 0.002500 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0665 -8.924 -3.184 -2.977 0.4236 0.2927 0.8573 1 C(13) Bbb -0.0530 -7.112 -2.538 -2.372 0.7910 0.3417 -0.5075 Bcc 0.1195 16.036 5.722 5.349 -0.4414 0.8931 -0.0868 Baa -0.0126 -1.685 -0.601 -0.562 0.8598 0.3963 -0.3221 2 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 0.2496 0.2242 0.9421 Bcc 0.0181 2.424 0.865 0.809 -0.4455 0.8903 -0.0938 Baa -0.2794 -37.493 -13.378 -12.506 0.8751 0.4502 0.1774 3 C(13) Bbb -0.2670 -35.832 -12.786 -11.952 -0.1971 -0.0033 0.9804 Bcc 0.5464 73.325 26.164 24.459 -0.4419 0.8929 -0.0858 Baa -0.0077 -1.034 -0.369 -0.345 0.6375 0.3744 0.6734 4 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 -0.6400 -0.2292 0.7334 Bcc 0.0084 1.130 0.403 0.377 -0.4289 0.8985 -0.0935 Baa -0.0648 -8.699 -3.104 -2.902 0.7204 0.2954 -0.6275 5 C(13) Bbb -0.0514 -6.892 -2.459 -2.299 0.5347 0.3396 0.7738 Bcc 0.1162 15.591 5.563 5.201 -0.4417 0.8930 -0.0867 Baa -0.4727 -18.230 -6.505 -6.081 0.8678 0.4501 0.2106 6 N(14) Bbb -0.4670 -18.011 -6.427 -6.008 -0.2286 -0.0147 0.9734 Bcc 0.9397 36.241 12.932 12.089 -0.4412 0.8929 -0.0901 Baa -0.0366 -19.526 -6.968 -6.513 0.8732 0.4501 0.1868 7 H(1) Bbb -0.0009 -0.457 -0.163 -0.153 -0.4424 0.8929 -0.0836 Bcc 0.0375 19.984 7.131 6.666 -0.2044 -0.0096 0.9788 Baa -0.0082 -4.376 -1.561 -1.460 -0.5378 -0.1812 0.8234 8 H(1) Bbb -0.0058 -3.114 -1.111 -1.039 -0.4400 0.8934 -0.0908 Bcc 0.0140 7.490 2.672 2.498 0.7191 0.4112 0.5602 Baa -0.0046 -2.459 -0.878 -0.820 -0.4421 0.8924 -0.0903 9 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 0.0880 0.1433 0.9858 Bcc 0.0068 3.648 1.302 1.217 0.8927 0.4278 -0.1419 Baa -0.0046 -2.442 -0.871 -0.815 -0.4400 0.8934 -0.0905 10 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 -0.4558 -0.1354 0.8797 Bcc 0.0063 3.363 1.200 1.122 0.7737 0.4284 0.4668 Baa -0.0081 -4.333 -1.546 -1.445 0.1491 0.1694 0.9742 11 H(1) Bbb -0.0057 -3.049 -1.088 -1.017 -0.4407 0.8933 -0.0878 Bcc 0.0138 7.382 2.634 2.462 0.8852 0.4163 -0.2079 Baa -0.0056 -3.008 -1.073 -1.003 0.8623 0.4688 0.1913 12 H(1) Bbb -0.0054 -2.906 -1.037 -0.969 -0.5049 0.7676 0.3948 Bcc 0.0111 5.914 2.110 1.973 0.0382 -0.4370 0.8986 Baa -0.0024 -1.277 -0.456 -0.426 0.8557 0.4790 0.1956 13 H(1) Bbb -0.0023 -1.243 -0.444 -0.415 -0.5149 0.7518 0.4119 Bcc 0.0047 2.520 0.899 0.841 0.0503 -0.4532 0.8900 Baa -0.0057 -3.017 -1.077 -1.006 0.8717 0.4473 0.2000 14 H(1) Bbb -0.0055 -2.918 -1.041 -0.973 -0.2740 0.7834 -0.5579 Bcc 0.0111 5.935 2.118 1.980 -0.4062 0.4315 0.8055 Baa -0.0024 -1.279 -0.456 -0.426 0.8676 0.4579 0.1938 15 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 -0.2766 0.7684 -0.5771 Bcc 0.0047 2.524 0.900 0.842 -0.4132 0.4471 0.7933 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:29:30 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.30449812D+00-2.99409547D-02 7.34466555D-01 Polarizability= 6.47710442D+01 1.28188910D+01 4.32253770D+01 -8.23656775D+00 2.48538692D+00 1.01840560D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598603 -0.000484531 0.000260200 2 6 -0.000131783 -0.000334127 -0.000453610 3 6 0.001039937 0.000048477 0.000101778 4 6 -0.000468677 -0.000405876 0.000357301 5 6 -0.000238879 -0.000427094 -0.000341931 6 7 0.001251174 0.000172081 -0.000035946 7 1 -0.000130302 0.000155106 -0.000139675 8 1 0.000165615 0.000243721 0.000296982 9 1 0.000374301 0.000325574 -0.000181422 10 1 0.000183401 0.000277650 0.000305977 11 1 0.000372957 0.000325343 -0.000169897 12 1 -0.000114542 -0.000220852 -0.000221965 13 1 0.000177445 0.000177694 0.000155126 14 1 -0.000301430 0.000490170 0.000117930 15 1 0.000309112 -0.000343336 -0.000050848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251174 RMS 0.000374362 Leave Link 716 at Sun Jun 1 21:29:31 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= 1. Leave Link 106 at Sun Jun 1 21:29:32 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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:29:35 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= 1173 LenP2D= 5978. 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 21:29:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.9864641012 hartrees. Leave Link 303 at Sun Jun 1 21:29:37 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:29:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.554732430402 DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.554732430402 IErMin= 1 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.00D-04 MaxDP=4.42D-03 OVMax= 1.08D-02 Cycle 2 Pass 1 IDiag 1: E= -250.554789455392 Delta-E= -0.000057024990 Rises=F Damp=T DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.554789455392 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 3.30D-04 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.410D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.409D-01 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=1.74D-03 DE=-5.70D-05 OVMax= 5.01D-03 Cycle 3 Pass 1 IDiag 1: E= -250.554837609126 Delta-E= -0.000048153735 Rises=F Damp=F DIIS: error= 4.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.554837609126 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.163D+00 0.649D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.534D-01 0.212D+00 0.841D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.02D-03 DE=-4.82D-05 OVMax= 3.42D-03 Cycle 4 Pass 1 IDiag 1: E= -250.554827811703 Delta-E= 0.000009797423 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.554837609126 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 7.54D-04 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 2.97D-05 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: -0.491D-01 0.256D+00 0.533D+00 0.260D+00 Coeff-En: 0.000D+00 0.000D+00 0.628D+00 0.372D+00 Coeff: -0.131D-01 0.684D-01 0.603D+00 0.342D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=1.05D-03 DE= 9.80D-06 OVMax= 2.17D-03 Cycle 5 Pass 1 IDiag 1: E= -250.554847359478 Delta-E= -0.000019547774 Rises=F Damp=F DIIS: error= 9.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.554847359478 IErMin= 5 ErrMin= 9.67D-05 ErrMax= 9.67D-05 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 2.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-01-0.907D-01 0.275D+00 0.216D+00 0.555D+00 Coeff: 0.442D-01-0.907D-01 0.275D+00 0.216D+00 0.555D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.72D-04 DE=-1.95D-05 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: E= -250.554847904689 Delta-E= -0.000000545211 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.554847904689 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-02-0.118D-01 0.110D-01 0.880D-02 0.429D-01 0.944D+00 Coeff: 0.465D-02-0.118D-01 0.110D-01 0.880D-02 0.429D-01 0.944D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=7.62D-05 DE=-5.45D-07 OVMax= 2.28D-04 Cycle 7 Pass 1 IDiag 1: E= -250.554847916192 Delta-E= -0.000000011503 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.554847916192 IErMin= 6 ErrMin= 9.89D-06 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.231D-01-0.892D-01-0.713D-01-0.166D+00 0.740D+00 Coeff-Com: 0.575D+00 Coeff: -0.120D-01 0.231D-01-0.892D-01-0.713D-01-0.166D+00 0.740D+00 Coeff: 0.575D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=3.91D-05 DE=-1.15D-08 OVMax= 1.26D-04 Cycle 8 Pass 1 IDiag 1: E= -250.554847924181 Delta-E= -0.000000007989 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.554847924181 IErMin= 8 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 6.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-03 0.181D-02 0.418D-02 0.154D-02-0.175D-02-0.291D+00 Coeff-Com: -0.437D+00 0.172D+01 Coeff: -0.391D-03 0.181D-02 0.418D-02 0.154D-02-0.175D-02-0.291D+00 Coeff: -0.437D+00 0.172D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=5.98D-05 DE=-7.99D-09 OVMax= 2.10D-04 Cycle 9 Pass 1 IDiag 1: E= -250.554847928719 Delta-E= -0.000000004538 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.554847928719 IErMin= 9 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.310D-02 0.140D-01 0.110D-01 0.249D-01-0.917D-01 Coeff-Com: -0.252D+00 0.258D+00 0.104D+01 Coeff: 0.173D-02-0.310D-02 0.140D-01 0.110D-01 0.249D-01-0.917D-01 Coeff: -0.252D+00 0.258D+00 0.104D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.87D-05 DE=-4.54D-09 OVMax= 7.23D-05 Cycle 10 Pass 1 IDiag 1: E= -250.554847929376 Delta-E= -0.000000000656 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.554847929376 IErMin=10 ErrMin= 9.26D-07 ErrMax= 9.26D-07 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.250D-02 0.607D-02 0.558D-02 0.143D-01 0.971D-01 Coeff-Com: -0.123D-01-0.516D+00 0.568D+00 0.838D+00 Coeff: 0.114D-02-0.250D-02 0.607D-02 0.558D-02 0.143D-01 0.971D-01 Coeff: -0.123D-01-0.516D+00 0.568D+00 0.838D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=1.02D-05 DE=-6.56D-10 OVMax= 4.25D-05 Cycle 11 Pass 1 IDiag 1: E= -250.554847929579 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.554847929579 IErMin=11 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-04 0.142D-04-0.163D-02-0.104D-02-0.246D-02 0.540D-01 Coeff-Com: 0.191D-01-0.164D+00-0.700D-01 0.212D+00 0.955D+00 Coeff: -0.757D-04 0.142D-04-0.163D-02-0.104D-02-0.246D-02 0.540D-01 Coeff: 0.191D-01-0.164D+00-0.700D-01 0.212D+00 0.955D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=4.51D-06 DE=-2.04D-10 OVMax= 1.94D-05 Cycle 12 Pass 1 IDiag 1: E= -250.554847929619 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.554847929619 IErMin=12 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.592D-03-0.187D-02-0.163D-02-0.441D-02-0.559D-02 Coeff-Com: -0.531D-02 0.100D+00-0.170D+00-0.165D+00 0.244D+00 0.101D+01 Coeff: -0.281D-03 0.592D-03-0.187D-02-0.163D-02-0.441D-02-0.559D-02 Coeff: -0.531D-02 0.100D+00-0.170D+00-0.165D+00 0.244D+00 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=2.94D-06 DE=-3.95D-11 OVMax= 9.73D-06 Cycle 13 Pass 1 IDiag 1: E= -250.554847929633 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.554847929633 IErMin=13 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 6.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-04 0.263D-03-0.220D-03-0.322D-03-0.127D-02-0.218D-01 Coeff-Com: -0.150D-01 0.114D+00-0.602D-01-0.163D+00-0.218D+00 0.509D+00 Coeff-Com: 0.857D+00 Coeff: -0.941D-04 0.263D-03-0.220D-03-0.322D-03-0.127D-02-0.218D-01 Coeff: -0.150D-01 0.114D+00-0.602D-01-0.163D+00-0.218D+00 0.509D+00 Coeff: 0.857D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.32D-06 DE=-1.43D-11 OVMax= 5.27D-06 Cycle 14 Pass 1 IDiag 1: E= -250.554847929634 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -250.554847929634 IErMin=14 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 1.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-05 0.385D-04 0.968D-04 0.501D-04-0.650D-04-0.749D-02 Coeff-Com: -0.537D-02 0.340D-01-0.629D-02-0.480D-01-0.103D+00 0.844D-01 Coeff-Com: 0.338D+00 0.714D+00 Coeff: -0.764D-05 0.385D-04 0.968D-04 0.501D-04-0.650D-04-0.749D-02 Coeff: -0.537D-02 0.340D-01-0.629D-02-0.480D-01-0.103D+00 0.844D-01 Coeff: 0.338D+00 0.714D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=2.55D-07 DE=-9.09D-13 OVMax= 6.12D-07 Cycle 15 Pass 1 IDiag 1: E= -250.554847929633 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -250.554847929634 IErMin=15 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.494D-04 0.127D-03 0.130D-03 0.323D-03 0.148D-02 Coeff-Com: 0.799D-03-0.110D-01 0.136D-01 0.154D-01-0.159D-02-0.922D-01 Coeff-Com: -0.269D-01 0.433D+00 0.667D+00 Coeff: 0.217D-04-0.494D-04 0.127D-03 0.130D-03 0.323D-03 0.148D-02 Coeff: 0.799D-03-0.110D-01 0.136D-01 0.154D-01-0.159D-02-0.922D-01 Coeff: -0.269D-01 0.433D+00 0.667D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=6.79D-08 DE= 1.08D-12 OVMax= 1.40D-07 SCF Done: E(UB+HF-LYP) = -250.554847930 A.U. after 15 cycles Convg = 0.4157D-08 -V/T = 2.0064 S**2 = 0.7610 KE= 2.489575695047D+02 PE=-1.040368522220D+03 EE= 3.158696406844D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7500 Leave Link 502 at Sun Jun 1 21:30:09 2008, MaxMem= 62914560 cpu: 57.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85635355D-01 Leave Link 801 at Sun Jun 1 21:30:10 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:30:12 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 21:30:13 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 21:31:28 2008, MaxMem= 62914560 cpu: 147.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.646527D+02 2 0.129200D+02 0.431205D+02 3 -0.799835D+01 0.225859D+01 0.101436D+03 Isotropic polarizability for W= 0.000000 69.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:31:45 2008, MaxMem= 62914560 cpu: 31.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.09858 -10.01456 -10.01173 -10.00062 -9.99727 Alpha occ. eigenvalues -- -9.98242 -0.70253 -0.57814 -0.55097 -0.42623 Alpha occ. eigenvalues -- -0.40657 -0.31706 -0.27462 -0.25880 -0.25378 Alpha occ. eigenvalues -- -0.24895 -0.22579 -0.19496 -0.17807 -0.14742 Alpha occ. eigenvalues -- -0.07862 -0.06634 -0.04777 0.10377 Alpha virt. eigenvalues -- 0.18940 0.28317 0.30354 0.31814 0.31945 Alpha virt. eigenvalues -- 0.32335 0.33014 0.35336 0.35781 0.41726 Alpha virt. eigenvalues -- 0.42553 0.44484 0.45369 0.48962 0.49822 Alpha virt. eigenvalues -- 0.53431 0.54799 0.55014 0.55504 0.60687 Alpha virt. eigenvalues -- 0.61193 0.61416 0.62509 0.67157 0.67904 Alpha virt. eigenvalues -- 0.72439 0.75069 0.80089 0.83134 0.84057 Alpha virt. eigenvalues -- 0.84286 0.86729 0.90659 0.99580 1.06312 Alpha virt. eigenvalues -- 1.08517 1.24306 1.25100 1.27369 1.28061 Alpha virt. eigenvalues -- 1.33416 1.36509 1.39287 1.44549 1.46081 Alpha virt. eigenvalues -- 1.54655 1.65683 1.90014 Beta occ. eigenvalues -- -14.09016 -10.01332 -10.01045 -10.00082 -9.99736 Beta occ. eigenvalues -- -9.97554 -0.69076 -0.56694 -0.54691 -0.41451 Beta occ. eigenvalues -- -0.40446 -0.31407 -0.27100 -0.25841 -0.25020 Beta occ. eigenvalues -- -0.24829 -0.22467 -0.19129 -0.15771 -0.14456 Beta occ. eigenvalues -- -0.05527 -0.04031 -0.03729 Beta virt. eigenvalues -- 0.18953 0.19288 0.28520 0.31644 0.32262 Beta virt. eigenvalues -- 0.32441 0.33226 0.33819 0.35547 0.35893 Beta virt. eigenvalues -- 0.42032 0.42859 0.44515 0.45623 0.49732 Beta virt. eigenvalues -- 0.49890 0.53848 0.55501 0.55846 0.56393 Beta virt. eigenvalues -- 0.60978 0.61521 0.61703 0.63940 0.67854 Beta virt. eigenvalues -- 0.68079 0.72833 0.75506 0.80220 0.83299 Beta virt. eigenvalues -- 0.84593 0.85549 0.86982 0.90905 1.00938 Beta virt. eigenvalues -- 1.06650 1.08883 1.25022 1.25354 1.27585 Beta virt. eigenvalues -- 1.28365 1.33655 1.36507 1.39305 1.44696 Beta virt. eigenvalues -- 1.46148 1.54646 1.65949 1.91113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.505128 0.475568 -0.147409 -0.025361 -0.190038 0.418383 2 C 0.475568 5.281268 0.392885 -0.039796 -0.025121 -0.070872 3 C -0.147409 0.392885 5.587794 0.390633 -0.145021 -0.007165 4 C -0.025361 -0.039796 0.390633 5.257486 0.483889 -0.070313 5 C -0.190038 -0.025121 -0.145021 0.483889 5.484005 0.418198 6 N 0.418383 -0.070872 -0.007165 -0.070313 0.418198 6.560842 7 H 0.003202 -0.018488 0.304030 -0.015813 0.003281 -0.000085 8 H 0.318201 -0.054173 0.006333 -0.002728 0.010966 -0.037910 9 H -0.016296 0.275150 -0.008422 0.006667 0.001363 0.003207 10 H 0.001415 0.006578 -0.010387 0.282779 -0.015988 0.003145 11 H 0.010512 -0.002585 0.006400 -0.051857 0.323302 -0.037698 12 H 0.002897 0.000390 0.000032 0.000353 0.002526 0.026874 13 H -0.000399 -0.000031 -0.000009 -0.000032 -0.000470 -0.014562 14 H 0.002654 0.000361 0.000036 0.000343 0.002576 0.025460 15 H -0.000396 -0.000026 -0.000010 -0.000029 -0.000409 -0.014156 7 8 9 10 11 12 1 C 0.003202 0.318201 -0.016296 0.001415 0.010512 0.002897 2 C -0.018488 -0.054173 0.275150 0.006578 -0.002585 0.000390 3 C 0.304030 0.006333 -0.008422 -0.010387 0.006400 0.000032 4 C -0.015813 -0.002728 0.006667 0.282779 -0.051857 0.000353 5 C 0.003281 0.010966 0.001363 -0.015988 0.323302 0.002526 6 N -0.000085 -0.037910 0.003207 0.003145 -0.037698 0.026874 7 H 0.553680 -0.000104 0.000111 0.000011 -0.000100 0.000000 8 H -0.000104 0.598244 0.005282 0.000002 0.000004 -0.000704 9 H 0.000111 0.005282 0.587107 -0.000092 0.000002 -0.000001 10 H 0.000011 0.000002 -0.000092 0.568323 0.004706 -0.000001 11 H -0.000100 0.000004 0.000002 0.004706 0.578091 -0.000655 12 H 0.000000 -0.000704 -0.000001 -0.000001 -0.000655 0.489171 13 H 0.000000 0.000159 0.000000 0.000000 0.000147 0.366513 14 H 0.000000 -0.000648 -0.000001 -0.000001 -0.000661 0.001229 15 H 0.000000 0.000141 0.000000 0.000000 0.000152 -0.000346 13 14 15 1 C -0.000399 0.002654 -0.000396 2 C -0.000031 0.000361 -0.000026 3 C -0.000009 0.000036 -0.000010 4 C -0.000032 0.000343 -0.000029 5 C -0.000470 0.002576 -0.000409 6 N -0.014562 0.025460 -0.014156 7 H 0.000000 0.000000 0.000000 8 H 0.000159 -0.000648 0.000141 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000147 -0.000661 0.000152 12 H 0.366513 0.001229 -0.000346 13 H 0.802271 -0.000352 0.000123 14 H -0.000352 0.493081 0.369077 15 H 0.000123 0.369077 0.792459 Mulliken atomic charges: 1 1 C -0.358059 2 C -0.221108 3 C -0.369720 4 C -0.216220 5 C -0.353059 6 N -0.203350 7 H 0.170275 8 H 0.156935 9 H 0.145923 10 H 0.159509 11 H 0.170240 12 H 0.111724 13 H -0.153357 14 H 0.106849 15 H -0.146581 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.201124 2 C -0.075185 3 C -0.199445 4 C -0.056711 5 C -0.182819 6 N -0.284716 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.125876 0.077839 -0.041411 0.015820 0.015794 -0.112041 2 C 0.077839 0.050805 -0.161650 0.019925 0.015387 -0.023015 3 C -0.041411 -0.161650 0.914489 -0.165167 -0.041070 0.028339 4 C 0.015820 0.019925 -0.165167 0.064502 0.076868 -0.023711 5 C 0.015794 0.015387 -0.041070 0.076868 0.128399 -0.110736 6 N -0.112041 -0.023015 0.028339 -0.023711 -0.110736 0.623975 7 H 0.000091 -0.001609 -0.001905 -0.001684 0.000088 -0.000004 8 H 0.002578 -0.000214 0.000132 0.000053 -0.000114 0.000018 9 H -0.001470 0.002632 0.000007 0.000063 -0.000024 -0.000044 10 H -0.000025 0.000063 -0.000003 0.002465 -0.001462 -0.000040 11 H -0.000111 0.000053 0.000123 -0.000298 0.002362 0.000029 12 H -0.001092 -0.000090 0.000044 -0.000088 -0.001031 0.003668 13 H 0.000556 0.000029 -0.000012 0.000028 0.000514 -0.001806 14 H -0.001012 -0.000090 0.000048 -0.000095 -0.001023 0.003581 15 H 0.000521 0.000029 -0.000013 0.000031 0.000531 -0.001802 7 8 9 10 11 12 1 C 0.000091 0.002578 -0.001470 -0.000025 -0.000111 -0.001092 2 C -0.001609 -0.000214 0.002632 0.000063 0.000053 -0.000090 3 C -0.001905 0.000132 0.000007 -0.000003 0.000123 0.000044 4 C -0.001684 0.000053 0.000063 0.002465 -0.000298 -0.000088 5 C 0.000088 -0.000114 -0.000024 -0.001462 0.002362 -0.001031 6 N -0.000004 0.000018 -0.000044 -0.000040 0.000029 0.003668 7 H -0.033291 0.000003 0.000158 0.000155 0.000003 0.000000 8 H 0.000003 -0.011027 0.000115 0.000000 -0.000004 0.000045 9 H 0.000158 0.000115 -0.003134 0.000002 0.000000 0.000000 10 H 0.000155 0.000000 0.000002 -0.003510 0.000123 0.000000 11 H 0.000003 -0.000004 0.000000 0.000123 -0.010860 0.000041 12 H 0.000000 0.000045 0.000000 0.000000 0.000041 0.001848 13 H 0.000000 -0.000014 0.000000 0.000000 -0.000012 -0.002755 14 H 0.000000 0.000038 0.000000 0.000000 0.000039 -0.000274 15 H 0.000000 -0.000012 0.000000 0.000000 -0.000012 0.000148 13 14 15 1 C 0.000556 -0.001012 0.000521 2 C 0.000029 -0.000090 0.000029 3 C -0.000012 0.000048 -0.000013 4 C 0.000028 -0.000095 0.000031 5 C 0.000514 -0.001023 0.000531 6 N -0.001806 0.003581 -0.001802 7 H 0.000000 0.000000 0.000000 8 H -0.000014 0.000038 -0.000012 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000012 0.000039 -0.000012 12 H -0.002755 -0.000274 0.000148 13 H 0.005610 0.000145 -0.000087 14 H 0.000145 0.001624 -0.002594 15 H -0.000087 -0.002594 0.005484 Mulliken atomic spin densities: 1 1 C 0.081914 2 C -0.019905 3 C 0.531952 4 C -0.011285 5 C 0.084486 6 N 0.386412 7 H -0.037996 8 H -0.008402 9 H -0.001695 10 H -0.002231 11 H -0.008524 12 H 0.000464 13 H 0.002196 14 H 0.000389 15 H 0.002225 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.085230 2 C 0.032077 3 C -0.472899 4 C 0.027922 5 C 0.091622 6 N -0.724913 7 H 0.007206 8 H -0.028492 9 H -0.033222 10 H -0.020458 11 H -0.016301 12 H 0.249723 13 H -0.223769 14 H 0.239523 15 H -0.213248 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056738 2 C -0.001145 3 C -0.465693 4 C 0.007465 5 C 0.075320 6 N -0.672685 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= -1.00000 Electronic spatial extent (au): = 1131.7385 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7776 Y= 0.0475 Z= 1.7889 Tot= 7.9808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2379 YY= -47.9515 ZZ= -57.9582 XY= 2.7339 XZ= 5.9313 YZ= 0.7344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8553 YY= 6.4310 ZZ= -3.5757 XY= 2.7339 XZ= 5.9313 YZ= 0.7344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -231.3716 YYY= 0.1255 ZZZ= 18.6618 XYY= -76.2548 XXY= 9.9302 XXZ= 11.5728 XZZ= -97.8405 YZZ= -1.2945 YYZ= -1.0975 XYZ= -0.7858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.8122 YYYY= -175.0737 ZZZZ= -737.9346 XXXY= -0.3782 XXXZ= 56.7099 YYYX= -40.9202 YYYZ= -6.5002 ZZZX= 88.4344 ZZZY= 5.8522 XXYY= -198.8009 XXZZ= -325.7264 YYZZ= -158.8963 XXYZ= -11.3552 YYXZ= 15.9890 ZZXY= 0.4831 N-N= 2.249864641012D+02 E-N=-1.040368523253D+03 KE= 2.489575695047D+02 Exact polarizability: 64.653 12.920 43.121 -7.998 2.259 101.436 Approx polarizability: 92.383 22.403 55.299 -13.836 4.029 156.136 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00460 5.16700 1.84371 1.72353 2 C(13) -0.01381 -15.52277 -5.53891 -5.17784 3 C(13) 0.06839 76.88074 27.43296 25.64465 4 C(13) -0.01267 -14.24052 -5.08137 -4.75012 5 C(13) 0.00497 5.59141 1.99515 1.86509 6 N(14) 0.09430 30.46969 10.87234 10.16360 7 H(1) -0.00816 -36.46336 -13.01103 -12.16287 8 H(1) -0.00215 -9.59491 -3.42370 -3.20052 9 H(1) -0.00039 -1.76406 -0.62946 -0.58843 10 H(1) -0.00052 -2.31689 -0.82672 -0.77283 11 H(1) -0.00221 -9.87336 -3.52306 -3.29340 12 H(1) -0.00007 -0.31411 -0.11208 -0.10478 13 H(1) 0.00057 2.54944 0.90970 0.85040 14 H(1) -0.00009 -0.39719 -0.14173 -0.13249 15 H(1) 0.00059 2.64573 0.94406 0.88252 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.020132 0.078212 -0.058080 2 Atom -0.004831 0.008351 -0.003521 3 Atom -0.117554 0.378356 -0.260802 4 Atom -0.004364 0.014287 -0.009923 5 Atom -0.025954 0.080803 -0.054849 6 Atom -0.196670 0.654641 -0.457971 7 Atom -0.026388 -0.008034 0.034422 8 Atom 0.003856 -0.002541 -0.001315 9 Atom 0.004323 -0.002453 -0.001869 10 Atom 0.002542 -0.002457 -0.000085 11 Atom 0.009445 -0.002472 -0.006973 12 Atom -0.005550 -0.002336 0.007886 13 Atom -0.002352 -0.000900 0.003253 14 Atom -0.002901 -0.002395 0.005297 15 Atom -0.001185 -0.000924 0.002110 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.065004 0.001383 -0.016013 2 Atom -0.008033 0.002575 -0.000071 3 Atom -0.324936 0.029301 -0.064618 4 Atom -0.013083 -0.001902 -0.003788 5 Atom -0.069013 0.012543 -0.010592 6 Atom -0.558765 0.052434 -0.107896 7 Atom -0.014021 -0.013675 -0.003226 8 Atom 0.005550 0.008670 0.004702 9 Atom 0.004292 -0.000964 -0.000224 10 Atom 0.003874 0.003483 0.002160 11 Atom 0.007199 -0.004054 -0.002105 12 Atom -0.000372 0.000575 -0.006470 13 Atom -0.000194 0.000322 -0.002835 14 Atom -0.002971 -0.005417 0.005762 15 Atom -0.001319 -0.002300 0.002497 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0627 -8.420 -3.005 -2.809 0.4108 0.2877 0.8651 1 C(13) Bbb -0.0491 -6.591 -2.352 -2.198 0.7981 0.3453 -0.4938 Bcc 0.1119 15.011 5.356 5.007 -0.4408 0.8933 -0.0878 Baa -0.0095 -1.277 -0.456 -0.426 0.8512 0.3812 -0.3608 2 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.2954 0.2203 0.9296 Bcc 0.0122 1.642 0.586 0.548 -0.4338 0.8979 -0.0749 Baa -0.2788 -37.415 -13.351 -12.480 0.8708 0.4500 0.1978 3 C(13) Bbb -0.2666 -35.769 -12.763 -11.931 -0.2161 -0.0110 0.9763 Bcc 0.5454 73.184 26.114 24.412 -0.4416 0.8929 -0.0876 Baa -0.0141 -1.887 -0.673 -0.630 0.6506 0.3875 0.6531 4 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 -0.6125 -0.2406 0.7530 Bcc 0.0212 2.849 1.017 0.950 -0.4489 0.8899 -0.0808 Baa -0.0648 -8.698 -3.104 -2.901 0.7370 0.3054 -0.6029 5 C(13) Bbb -0.0512 -6.868 -2.451 -2.291 0.5115 0.3311 0.7929 Bcc 0.1160 15.566 5.554 5.192 -0.4418 0.8928 -0.0878 Baa -0.4736 -18.265 -6.518 -6.093 0.8773 0.4504 0.1658 6 N(14) Bbb -0.4681 -18.054 -6.442 -6.022 -0.1865 0.0016 0.9825 Bcc 0.9417 36.319 12.960 12.115 -0.4422 0.8928 -0.0854 Baa -0.0366 -19.514 -6.963 -6.509 0.8728 0.4501 0.1886 7 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.4412 0.8929 -0.0895 Bcc 0.0374 19.932 7.112 6.648 -0.2087 -0.0050 0.9780 Baa -0.0079 -4.195 -1.497 -1.399 -0.5270 -0.1837 0.8298 8 H(1) Bbb -0.0057 -3.055 -1.090 -1.019 -0.4421 0.8931 -0.0831 Bcc 0.0136 7.250 2.587 2.418 0.7258 0.4107 0.5519 Baa -0.0046 -2.428 -0.867 -0.810 -0.4412 0.8935 -0.0839 9 H(1) Bbb -0.0020 -1.047 -0.374 -0.349 0.0662 0.1256 0.9899 Bcc 0.0065 3.475 1.240 1.159 0.8950 0.4312 -0.1145 Baa -0.0046 -2.448 -0.873 -0.816 -0.4432 0.8923 -0.0852 10 H(1) Bbb -0.0024 -1.294 -0.462 -0.432 -0.4819 -0.1570 0.8620 Bcc 0.0070 3.742 1.335 1.248 0.7559 0.4232 0.4996 Baa -0.0080 -4.262 -1.521 -1.422 0.1582 0.1651 0.9735 11 H(1) Bbb -0.0058 -3.118 -1.113 -1.040 -0.4419 0.8935 -0.0797 Bcc 0.0138 7.380 2.634 2.462 0.8830 0.4175 -0.2143 Baa -0.0056 -3.000 -1.071 -1.001 0.8771 0.4466 0.1766 12 H(1) Bbb -0.0054 -2.894 -1.033 -0.965 -0.4785 0.7814 0.4005 Bcc 0.0110 5.894 2.103 1.966 0.0409 -0.4358 0.8991 Baa -0.0024 -1.274 -0.455 -0.425 0.8722 0.4552 0.1790 13 H(1) Bbb -0.0023 -1.239 -0.442 -0.413 -0.4863 0.7672 0.4182 Bcc 0.0047 2.513 0.897 0.838 0.0530 -0.4518 0.8905 Baa -0.0056 -3.013 -1.075 -1.005 0.8639 0.4704 0.1799 14 H(1) Bbb -0.0055 -2.911 -1.039 -0.971 -0.3013 0.7690 -0.5638 Bcc 0.0111 5.924 2.114 1.976 -0.4036 0.4329 0.8060 Baa -0.0024 -1.273 -0.454 -0.425 0.8594 0.4813 0.1725 15 H(1) Bbb -0.0023 -1.239 -0.442 -0.413 -0.3049 0.7533 -0.5827 Bcc 0.0047 2.512 0.896 0.838 -0.4103 0.4482 0.7942 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:31:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.05994083D+00 1.86927503D-02 7.03794153D-01 Polarizability= 6.46526966D+01 1.29199772D+01 4.31205145D+01 -7.99834629D+00 2.25858614D+00 1.01436090D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605911 0.000538890 -0.000263307 2 6 0.000137246 0.000312125 0.000432501 3 6 -0.001030982 -0.000033665 -0.000064998 4 6 0.000457209 0.000408752 -0.000369087 5 6 0.000268166 0.000366607 0.000298569 6 7 -0.001299875 -0.000174740 0.000221570 7 1 0.000138360 -0.000156869 0.000130286 8 1 -0.000178875 -0.000271213 -0.000296191 9 1 -0.000403867 -0.000341477 0.000192135 10 1 -0.000159652 -0.000269517 -0.000295804 11 1 -0.000347546 -0.000284913 0.000189377 12 1 0.000162874 -0.000300882 -0.000161879 13 1 -0.000230294 0.000218339 0.000126381 14 1 0.000306140 0.000053667 -0.000468644 15 1 -0.000314540 -0.000065104 0.000329089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299875 RMS 0.000378808 Leave Link 716 at Sun Jun 1 21:31:48 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 21:31:49 2008, MaxMem= 62914560 cpu: 0.0 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:31:51 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= 1173 LenP2D= 5978. 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 21:31:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.2460091659 hartrees. Leave Link 303 at Sun Jun 1 21:31:54 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:31:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560756566462 DIIS: error= 6.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560756566462 IErMin= 1 ErrMin= 6.38D-04 ErrMax= 6.38D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.99D-04 MaxDP=7.15D-03 OVMax= 6.07D-03 Cycle 2 Pass 1 IDiag 1: E= -250.560817574390 Delta-E= -0.000061007929 Rises=F Damp=F DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560817574390 IErMin= 2 ErrMin= 5.34D-04 ErrMax= 5.34D-04 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: 0.342D+00 0.658D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.340D+00 0.660D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.27D-03 DE=-6.10D-05 OVMax= 3.01D-03 Cycle 3 Pass 1 IDiag 1: E= -250.560828364359 Delta-E= -0.000010789968 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560828364359 IErMin= 3 ErrMin= 3.53D-04 ErrMax= 3.53D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 3.79D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.131D+00 0.399D+00 0.470D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff: 0.131D+00 0.398D+00 0.471D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=5.23D-04 DE=-1.08D-05 OVMax= 1.12D-03 Cycle 4 Pass 1 IDiag 1: E= -250.560833586863 Delta-E= -0.000005222504 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560833586863 IErMin= 4 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.101D-01 0.748D-01 0.920D+00 Coeff: -0.449D-02 0.101D-01 0.748D-01 0.920D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.39D-04 DE=-5.22D-06 OVMax= 1.78D-04 Cycle 5 Pass 1 IDiag 1: E= -250.560833632821 Delta-E= -0.000000045958 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560833632821 IErMin= 5 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02-0.884D-03 0.323D-01 0.482D+00 0.491D+00 Coeff: -0.434D-02-0.884D-03 0.323D-01 0.482D+00 0.491D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=5.42D-05 DE=-4.60D-08 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 1: E= -250.560833642985 Delta-E= -0.000000010164 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560833642985 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-03-0.295D-02-0.480D-02-0.398D-01 0.366D+00 0.682D+00 Coeff: -0.561D-03-0.295D-02-0.480D-02-0.398D-01 0.366D+00 0.682D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=3.03D-05 DE=-1.02D-08 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560833648375 Delta-E= -0.000000005390 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560833648375 IErMin= 7 ErrMin= 5.42D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.221D-02-0.845D-02-0.111D+00 0.206D+00 0.475D+00 Coeff-Com: 0.441D+00 Coeff: 0.279D-03-0.221D-02-0.845D-02-0.111D+00 0.206D+00 0.475D+00 Coeff: 0.441D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=1.06D-05 DE=-5.39D-09 OVMax= 3.51D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560833649902 Delta-E= -0.000000001527 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560833649902 IErMin= 8 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03 0.470D-04 0.178D-03-0.194D-01-0.330D-01-0.145D+00 Coeff-Com: -0.922D-01 0.129D+01 Coeff: 0.207D-03 0.470D-04 0.178D-03-0.194D-01-0.330D-01-0.145D+00 Coeff: -0.922D-01 0.129D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.88D-05 DE=-1.53D-09 OVMax= 8.39D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560833650936 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560833650936 IErMin= 9 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.578D-03 0.255D-02 0.312D-01 0.290D-02-0.909D-01 Coeff-Com: -0.293D+00-0.593D-01 0.141D+01 Coeff: -0.480D-04 0.578D-03 0.255D-02 0.312D-01 0.290D-02-0.909D-01 Coeff: -0.293D+00-0.593D-01 0.141D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.47D-05 DE=-1.03D-09 OVMax= 6.60D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560833651400 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560833651400 IErMin=10 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04 0.737D-04 0.618D-03 0.138D-01 0.293D-01 0.292D-01 Coeff-Com: -0.116D+00-0.418D+00 0.352D+00 0.111D+01 Coeff: -0.954D-04 0.737D-04 0.618D-03 0.138D-01 0.293D-01 0.292D-01 Coeff: -0.116D+00-0.418D+00 0.352D+00 0.111D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=9.44D-06 DE=-4.64D-10 OVMax= 4.15D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560833651519 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560833651519 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-04-0.143D-03-0.364D-03-0.199D-02 0.163D-01 0.370D-01 Coeff-Com: 0.292D-02-0.171D+00-0.181D+00 0.533D+00 0.766D+00 Coeff: -0.402D-04-0.143D-03-0.364D-03-0.199D-02 0.163D-01 0.370D-01 Coeff: 0.292D-02-0.171D+00-0.181D+00 0.533D+00 0.766D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=2.94D-06 DE=-1.19D-10 OVMax= 1.34D-05 Cycle 12 Pass 1 IDiag 1: E= -250.560833651528 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560833651528 IErMin=12 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 7.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-06-0.230D-04-0.626D-04-0.104D-02 0.125D-02 0.408D-02 Coeff-Com: 0.369D-02-0.438D-02-0.468D-01 0.296D-01 0.116D+00 0.898D+00 Coeff: 0.297D-06-0.230D-04-0.626D-04-0.104D-02 0.125D-02 0.408D-02 Coeff: 0.369D-02-0.438D-02-0.468D-01 0.296D-01 0.116D+00 0.898D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=3.10D-07 DE=-8.13D-12 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560833651528 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.560833651528 IErMin=13 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-05 0.571D-05 0.140D-04-0.394D-03-0.141D-02-0.257D-02 Coeff-Com: 0.166D-02 0.215D-01-0.474D-02-0.547D-01-0.320D-01 0.575D+00 Coeff-Com: 0.497D+00 Coeff: 0.602D-05 0.571D-05 0.140D-04-0.394D-03-0.141D-02-0.257D-02 Coeff: 0.166D-02 0.215D-01-0.474D-02-0.547D-01-0.320D-01 0.575D+00 Coeff: 0.497D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=1.01D-07 DE=-6.82D-13 OVMax= 2.16D-07 SCF Done: E(UB+HF-LYP) = -250.560833652 A.U. after 13 cycles Convg = 0.5674D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489570072503D+02 PE=-1.040631425774D+03 EE= 3.158675757067D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:32:24 2008, MaxMem= 62914560 cpu: 50.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85646120D-01 Leave Link 801 at Sun Jun 1 21:32:25 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:32:26 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 21:32:27 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 21:33:43 2008, MaxMem= 62914560 cpu: 147.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 1.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.646571D+02 2 0.129214D+02 0.431771D+02 3 -0.800328D+01 0.212082D+01 0.101703D+03 Isotropic polarizability for W= 0.000000 69.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:34:00 2008, MaxMem= 62914560 cpu: 31.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10438 -10.01949 -10.01804 -10.00521 -10.00346 Alpha occ. eigenvalues -- -9.98762 -0.70818 -0.58349 -0.55650 -0.43162 Alpha occ. eigenvalues -- -0.41208 -0.32248 -0.28001 -0.26765 -0.25929 Alpha occ. eigenvalues -- -0.25538 -0.23133 -0.20027 -0.18366 -0.15294 Alpha occ. eigenvalues -- -0.08408 -0.07186 -0.05381 0.09826 Alpha virt. eigenvalues -- 0.18390 0.27551 0.29777 0.31210 0.31354 Alpha virt. eigenvalues -- 0.31901 0.32484 0.34797 0.35136 0.41198 Alpha virt. eigenvalues -- 0.41949 0.43921 0.44856 0.48424 0.49244 Alpha virt. eigenvalues -- 0.52879 0.54310 0.54488 0.54930 0.60143 Alpha virt. eigenvalues -- 0.60655 0.60858 0.61979 0.66602 0.67333 Alpha virt. eigenvalues -- 0.71881 0.74530 0.79579 0.82504 0.83503 Alpha virt. eigenvalues -- 0.83617 0.86099 0.90100 0.98898 1.05651 Alpha virt. eigenvalues -- 1.07908 1.23835 1.24566 1.26852 1.27421 Alpha virt. eigenvalues -- 1.32920 1.35939 1.38680 1.43835 1.45376 Alpha virt. eigenvalues -- 1.54100 1.65160 1.89432 Beta occ. eigenvalues -- -14.09597 -10.01821 -10.01674 -10.00541 -10.00360 Beta occ. eigenvalues -- -9.98073 -0.69639 -0.57231 -0.55244 -0.41989 Beta occ. eigenvalues -- -0.40998 -0.31948 -0.27641 -0.26724 -0.25571 Beta occ. eigenvalues -- -0.25474 -0.23021 -0.19658 -0.16325 -0.15008 Beta occ. eigenvalues -- -0.06079 -0.04586 -0.04331 Beta virt. eigenvalues -- 0.18402 0.18738 0.27754 0.30938 0.31787 Beta virt. eigenvalues -- 0.31996 0.32699 0.33239 0.35026 0.35230 Beta virt. eigenvalues -- 0.41505 0.42258 0.43950 0.45110 0.49195 Beta virt. eigenvalues -- 0.49313 0.53292 0.55038 0.55251 0.55865 Beta virt. eigenvalues -- 0.60424 0.60966 0.61157 0.63421 0.67302 Beta virt. eigenvalues -- 0.67505 0.72274 0.74967 0.79710 0.82672 Beta virt. eigenvalues -- 0.84038 0.84846 0.86373 0.90346 1.00266 Beta virt. eigenvalues -- 1.05990 1.08275 1.24597 1.24770 1.27058 Beta virt. eigenvalues -- 1.27738 1.33160 1.35936 1.38696 1.43983 Beta virt. eigenvalues -- 1.45446 1.54091 1.65426 1.90530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.489986 0.482437 -0.145681 -0.025176 -0.189748 0.417854 2 C 0.482437 5.260308 0.392670 -0.040033 -0.025336 -0.070566 3 C -0.145681 0.392670 5.582438 0.393974 -0.146923 -0.007155 4 C -0.025176 -0.040033 0.393974 5.271980 0.478203 -0.070842 5 C -0.189748 -0.025336 -0.146923 0.478203 5.501276 0.417663 6 N 0.417854 -0.070566 -0.007155 -0.070842 0.417663 6.563053 7 H 0.003277 -0.016584 0.304712 -0.017919 0.003237 -0.000085 8 H 0.321752 -0.052051 0.006395 -0.002611 0.010578 -0.037866 9 H -0.016274 0.281403 -0.009754 0.006590 0.001395 0.003162 10 H 0.001367 0.006641 -0.008744 0.277450 -0.016462 0.003195 11 H 0.010800 -0.002682 0.006355 -0.053183 0.319136 -0.037969 12 H 0.002734 0.000377 0.000031 0.000383 0.002724 0.028138 13 H -0.000449 -0.000034 -0.000008 -0.000033 -0.000454 -0.014891 14 H 0.002452 0.000333 0.000038 0.000358 0.002728 0.025383 15 H -0.000426 -0.000027 -0.000010 -0.000026 -0.000368 -0.014139 7 8 9 10 11 12 1 C 0.003277 0.321752 -0.016274 0.001367 0.010800 0.002734 2 C -0.016584 -0.052051 0.281403 0.006641 -0.002682 0.000377 3 C 0.304712 0.006395 -0.009754 -0.008744 0.006355 0.000031 4 C -0.017919 -0.002611 0.006590 0.277450 -0.053183 0.000383 5 C 0.003237 0.010578 0.001395 -0.016462 0.319136 0.002724 6 N -0.000085 -0.037866 0.003162 0.003195 -0.037969 0.028138 7 H 0.551401 -0.000101 0.000001 0.000053 -0.000103 0.000000 8 H -0.000101 0.584050 0.004831 0.000002 0.000003 -0.000705 9 H 0.000001 0.004831 0.571620 -0.000092 0.000002 -0.000001 10 H 0.000053 0.000002 -0.000092 0.581361 0.005125 -0.000001 11 H -0.000103 0.000003 0.000002 0.005125 0.594358 -0.000686 12 H 0.000000 -0.000705 -0.000001 -0.000001 -0.000686 0.486456 13 H 0.000000 0.000162 0.000000 0.000000 0.000151 0.364308 14 H 0.000000 -0.000631 -0.000001 -0.000001 -0.000674 0.001242 15 H 0.000000 0.000140 0.000000 0.000000 0.000152 -0.000348 13 14 15 1 C -0.000449 0.002452 -0.000426 2 C -0.000034 0.000333 -0.000027 3 C -0.000008 0.000038 -0.000010 4 C -0.000033 0.000358 -0.000026 5 C -0.000454 0.002728 -0.000368 6 N -0.014891 0.025383 -0.014139 7 H 0.000000 0.000000 0.000000 8 H 0.000162 -0.000631 0.000140 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000151 -0.000674 0.000152 12 H 0.364308 0.001242 -0.000348 13 H 0.810049 -0.000360 0.000125 14 H -0.000360 0.493431 0.369287 15 H 0.000125 0.369287 0.791640 Mulliken atomic charges: 1 1 C -0.354906 2 C -0.216857 3 C -0.368338 4 C -0.219116 5 C -0.357649 6 N -0.204934 7 H 0.172112 8 H 0.166053 9 H 0.157117 10 H 0.150106 11 H 0.159215 12 H 0.115349 13 H -0.158567 14 H 0.106416 15 H -0.146002 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.188853 2 C -0.059740 3 C -0.196225 4 C -0.069010 5 C -0.198434 6 N -0.287738 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.130390 0.076985 -0.041294 0.015462 0.016005 -0.111768 2 C 0.076985 0.058243 -0.162797 0.019583 0.015713 -0.023375 3 C -0.041294 -0.162797 0.912200 -0.160771 -0.041513 0.028274 4 C 0.015462 0.019583 -0.160771 0.050529 0.077474 -0.022985 5 C 0.016005 0.015713 -0.041513 0.077474 0.129767 -0.112595 6 N -0.111768 -0.023375 0.028274 -0.022985 -0.112595 0.624330 7 H 0.000088 -0.001669 -0.002040 -0.001627 0.000092 -0.000004 8 H 0.002421 -0.000290 0.000122 0.000054 -0.000111 0.000025 9 H -0.001454 0.002492 -0.000007 0.000066 -0.000025 -0.000040 10 H -0.000024 0.000067 0.000001 0.002582 -0.001464 -0.000042 11 H -0.000113 0.000054 0.000128 -0.000246 0.002531 0.000018 12 H -0.001143 -0.000092 0.000043 -0.000089 -0.001121 0.003909 13 H 0.000567 0.000030 -0.000012 0.000028 0.000549 -0.001875 14 H -0.000990 -0.000092 0.000050 -0.000095 -0.001041 0.003593 15 H 0.000509 0.000030 -0.000014 0.000031 0.000544 -0.001809 7 8 9 10 11 12 1 C 0.000088 0.002421 -0.001454 -0.000024 -0.000113 -0.001143 2 C -0.001669 -0.000290 0.002492 0.000067 0.000054 -0.000092 3 C -0.002040 0.000122 -0.000007 0.000001 0.000128 0.000043 4 C -0.001627 0.000054 0.000066 0.002582 -0.000246 -0.000089 5 C 0.000092 -0.000111 -0.000025 -0.001464 0.002531 -0.001121 6 N -0.000004 0.000025 -0.000040 -0.000042 0.000018 0.003909 7 H -0.033118 0.000003 0.000150 0.000152 0.000003 0.000000 8 H 0.000003 -0.011005 0.000122 0.000000 -0.000004 0.000047 9 H 0.000150 0.000122 -0.003293 0.000002 0.000000 0.000000 10 H 0.000152 0.000000 0.000002 -0.003073 0.000118 0.000000 11 H 0.000003 -0.000004 0.000000 0.000118 -0.011116 0.000045 12 H 0.000000 0.000047 0.000000 0.000000 0.000045 0.002178 13 H 0.000000 -0.000014 0.000000 0.000000 -0.000014 -0.003060 14 H 0.000000 0.000036 0.000000 0.000000 0.000038 -0.000287 15 H 0.000000 -0.000011 0.000000 0.000000 -0.000012 0.000156 13 14 15 1 C 0.000567 -0.000990 0.000509 2 C 0.000030 -0.000092 0.000030 3 C -0.000012 0.000050 -0.000014 4 C 0.000028 -0.000095 0.000031 5 C 0.000549 -0.001041 0.000544 6 N -0.001875 0.003593 -0.001809 7 H 0.000000 0.000000 0.000000 8 H -0.000014 0.000036 -0.000011 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000014 0.000038 -0.000012 12 H -0.003060 -0.000287 0.000156 13 H 0.006002 0.000149 -0.000090 14 H 0.000149 0.001624 -0.002596 15 H -0.000090 -0.002596 0.005490 Mulliken atomic spin densities: 1 1 C 0.085642 2 C -0.015121 3 C 0.532371 4 C -0.020005 5 C 0.084806 6 N 0.385657 7 H -0.037971 8 H -0.008605 9 H -0.001987 10 H -0.001682 11 H -0.008569 12 H 0.000586 13 H 0.002260 14 H 0.000391 15 H 0.002229 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.087384 2 C 0.031064 3 C -0.472897 4 C 0.033771 5 C 0.083693 6 N -0.725258 7 H 0.008557 8 H -0.020040 9 H -0.022597 10 H -0.029203 11 H -0.026279 12 H 0.258051 13 H -0.232528 14 H 0.238711 15 H -0.212429 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067344 2 C 0.008467 3 C -0.464340 4 C 0.004567 5 C 0.057414 6 N -0.673452 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= -1.00000 Electronic spatial extent (au): = 1132.6636 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1502 Y= -0.2218 Z= 1.8168 Tot= 8.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3558 YY= -47.9766 ZZ= -58.0594 XY= 2.3268 XZ= 5.8064 YZ= 0.7024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5585 YY= 6.8207 ZZ= -3.2621 XY= 2.3268 XZ= 5.8064 YZ= 0.7024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.7119 YYY= -0.6743 ZZZ= 19.2584 XYY= -76.8711 XXY= 8.5595 XXZ= 11.1796 XZZ= -98.7259 YZZ= -2.1765 YYZ= -0.9901 XYZ= -0.8432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7837 YYYY= -175.2357 ZZZZ= -740.5492 XXXY= -4.7154 XXXZ= 55.0540 YYYX= -42.1308 YYYZ= -6.4164 ZZZX= 88.2530 ZZZY= 6.6681 XXYY= -200.5841 XXZZ= -328.1323 YYZZ= -159.5257 XXYZ= -11.7396 YYXZ= 15.8566 ZZXY= -0.9086 N-N= 2.252460091659D+02 E-N=-1.040631425764D+03 KE= 2.489570072503D+02 Exact polarizability: 64.657 12.921 43.177 -8.003 2.121 101.703 Approx polarizability: 92.430 22.410 55.354 -13.955 3.862 156.290 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00515 5.78915 2.06571 1.93105 2 C(13) -0.01318 -14.81964 -5.28802 -4.94330 3 C(13) 0.06853 77.03818 27.48914 25.69717 4 C(13) -0.01384 -15.55686 -5.55107 -5.18921 5 C(13) 0.00503 5.65237 2.01691 1.88543 6 N(14) 0.09425 30.45256 10.86623 10.15788 7 H(1) -0.00817 -36.52527 -13.03312 -12.18352 8 H(1) -0.00222 -9.91134 -3.53661 -3.30607 9 H(1) -0.00046 -2.07584 -0.74071 -0.69243 10 H(1) -0.00039 -1.76314 -0.62913 -0.58812 11 H(1) -0.00219 -9.79830 -3.49628 -3.26836 12 H(1) -0.00006 -0.25129 -0.08967 -0.08382 13 H(1) 0.00057 2.55658 0.91225 0.85278 14 H(1) -0.00009 -0.39555 -0.14114 -0.13194 15 H(1) 0.00059 2.64600 0.94416 0.88261 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.021338 0.081611 -0.060273 2 Atom -0.006172 0.012077 -0.005905 3 Atom -0.117888 0.378747 -0.260859 4 Atom -0.002244 0.007999 -0.005755 5 Atom -0.025529 0.080237 -0.054708 6 Atom -0.195789 0.653806 -0.458018 7 Atom -0.026421 -0.008069 0.034490 8 Atom 0.003828 -0.002613 -0.001214 9 Atom 0.004521 -0.002462 -0.002059 10 Atom 0.002530 -0.002491 -0.000039 11 Atom 0.009429 -0.002368 -0.007062 12 Atom -0.005553 -0.002327 0.007880 13 Atom -0.002358 -0.000896 0.003254 14 Atom -0.002880 -0.002413 0.005293 15 Atom -0.001175 -0.000932 0.002107 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.067923 0.001633 -0.016672 2 Atom -0.011117 0.002686 -0.000573 3 Atom -0.325192 0.029806 -0.065280 4 Atom -0.007897 -0.002469 -0.002674 5 Atom -0.068387 0.012570 -0.010590 6 Atom -0.558725 0.050786 -0.104888 7 Atom -0.014045 -0.013654 -0.003076 8 Atom 0.005577 0.008926 0.004838 9 Atom 0.004383 -0.001183 -0.000355 10 Atom 0.003819 0.003004 0.001918 11 Atom 0.007181 -0.003952 -0.002069 12 Atom -0.000359 0.000545 -0.006490 13 Atom -0.000190 0.000310 -0.002849 14 Atom -0.002979 -0.005452 0.005754 15 Atom -0.001323 -0.002314 0.002493 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0652 -8.743 -3.120 -2.916 0.4216 0.2926 0.8583 1 C(13) Bbb -0.0516 -6.923 -2.470 -2.309 0.7926 0.3409 -0.5056 Bcc 0.1167 15.666 5.590 5.226 -0.4405 0.8934 -0.0882 Baa -0.0122 -1.637 -0.584 -0.546 0.8605 0.3862 -0.3322 2 C(13) Bbb -0.0053 -0.705 -0.252 -0.235 0.2711 0.2049 0.9405 Bcc 0.0175 2.342 0.836 0.781 -0.4313 0.8994 -0.0717 Baa -0.2791 -37.458 -13.366 -12.495 0.8741 0.4502 0.1823 3 C(13) Bbb -0.2668 -35.805 -12.776 -11.943 -0.2026 -0.0030 0.9793 Bcc 0.5460 73.263 26.142 24.438 -0.4414 0.8929 -0.0886 Baa -0.0096 -1.294 -0.462 -0.432 0.6352 0.3858 0.6691 4 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 -0.6162 -0.2691 0.7402 Bcc 0.0124 1.660 0.592 0.554 -0.4656 0.8825 -0.0668 Baa -0.0643 -8.633 -3.081 -2.880 0.7258 0.2979 -0.6200 5 C(13) Bbb -0.0508 -6.817 -2.432 -2.274 0.5271 0.3381 0.7796 Bcc 0.1151 15.450 5.513 5.154 -0.4419 0.8927 -0.0884 Baa -0.4731 -18.246 -6.511 -6.086 0.8703 0.4501 0.1997 6 N(14) Bbb -0.4675 -18.031 -6.434 -6.014 -0.2157 -0.0161 0.9763 Bcc 0.9406 36.277 12.944 12.101 -0.4427 0.8928 -0.0830 Baa -0.0366 -19.522 -6.966 -6.512 0.8731 0.4501 0.1872 7 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 -0.4405 0.8930 -0.0926 Bcc 0.0374 19.961 7.122 6.658 -0.2088 -0.0016 0.9780 Baa -0.0081 -4.303 -1.535 -1.435 -0.5309 -0.1898 0.8259 8 H(1) Bbb -0.0058 -3.100 -1.106 -1.034 -0.4430 0.8930 -0.0795 Bcc 0.0139 7.403 2.642 2.469 0.7224 0.4081 0.5582 Baa -0.0046 -2.449 -0.874 -0.817 -0.4406 0.8941 -0.0803 9 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 0.0876 0.1319 0.9874 Bcc 0.0068 3.629 1.295 1.210 0.8934 0.4280 -0.1364 Baa -0.0046 -2.440 -0.871 -0.814 -0.4446 0.8919 -0.0828 10 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 -0.4607 -0.1483 0.8751 Bcc 0.0065 3.478 1.241 1.160 0.7682 0.4272 0.4768 Baa -0.0080 -4.284 -1.529 -1.429 0.1550 0.1596 0.9749 11 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 -0.4425 0.8935 -0.0759 Bcc 0.0138 7.351 2.623 2.452 0.8832 0.4197 -0.2092 Baa -0.0056 -3.002 -1.071 -1.001 0.8662 0.4631 0.1876 12 H(1) Bbb -0.0054 -2.897 -1.034 -0.966 -0.4981 0.7712 0.3964 Bcc 0.0111 5.900 2.105 1.968 0.0389 -0.4368 0.8987 Baa -0.0024 -1.277 -0.456 -0.426 0.8600 0.4731 0.1915 13 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.5078 0.7556 0.4138 Bcc 0.0047 2.519 0.899 0.840 0.0511 -0.4530 0.8900 Baa -0.0057 -3.017 -1.076 -1.006 0.8698 0.4532 0.1950 14 H(1) Bbb -0.0055 -2.917 -1.041 -0.973 -0.2809 0.7799 -0.5594 Bcc 0.0111 5.934 2.117 1.979 -0.4056 0.4318 0.8056 Baa -0.0024 -1.274 -0.455 -0.425 0.8658 0.4635 0.1887 15 H(1) Bbb -0.0023 -1.241 -0.443 -0.414 -0.2835 0.7650 -0.5783 Bcc 0.0047 2.515 0.897 0.839 -0.4124 0.4471 0.7937 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:34:01 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.20652970D+00-8.72575043D-02 7.14776570D-01 Polarizability= 6.46570782D+01 1.29213845D+01 4.31771481D+01 -8.00328046D+00 2.12082101D+00 1.01702891D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489929 0.000269570 0.000069524 2 6 -0.000302750 0.000226018 -0.000296632 3 6 0.000040967 0.000990423 0.000029952 4 6 -0.000418868 0.000254835 0.000128763 5 6 -0.000415444 0.000232778 -0.000276145 6 7 0.000158223 0.000978678 0.000128500 7 1 0.000160680 -0.000395815 0.000018885 8 1 0.000252708 -0.000161380 0.000188690 9 1 0.000329336 -0.000167296 -0.000066992 10 1 0.000281173 -0.000166132 0.000195732 11 1 0.000312282 -0.000128095 -0.000056675 12 1 0.000081031 -0.000649062 0.000176106 13 1 -0.000060767 0.000563189 -0.000093162 14 1 0.000206171 -0.000095415 -0.000478755 15 1 -0.000134812 0.000137430 0.000332209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990423 RMS 0.000333973 Leave Link 716 at Sun Jun 1 21:34:03 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 21:34:04 2008, MaxMem= 62914560 cpu: 0.0 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:34:06 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= 5978. 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 21:34:08 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.2460633879 hartrees. Leave Link 303 at Sun Jun 1 21:34:09 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:34:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.560735129864 DIIS: error= 6.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.560735129864 IErMin= 1 ErrMin= 6.38D-04 ErrMax= 6.38D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=6.00D-04 MaxDP=7.15D-03 OVMax= 6.06D-03 Cycle 2 Pass 1 IDiag 1: E= -250.560796130517 Delta-E= -0.000061000653 Rises=F Damp=F DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.560796130517 IErMin= 2 ErrMin= 5.34D-04 ErrMax= 5.34D-04 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 Coeff-Com: 0.342D+00 0.658D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.340D+00 0.660D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.27D-03 DE=-6.10D-05 OVMax= 3.01D-03 Cycle 3 Pass 1 IDiag 1: E= -250.560806916696 Delta-E= -0.000010786179 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.560806916696 IErMin= 3 ErrMin= 3.53D-04 ErrMax= 3.53D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 3.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.131D+00 0.399D+00 0.469D+00 Coeff-En: 0.000D+00 0.218D+00 0.782D+00 Coeff: 0.131D+00 0.399D+00 0.470D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=5.19D-04 DE=-1.08D-05 OVMax= 1.12D-03 Cycle 4 Pass 1 IDiag 1: E= -250.560812145094 Delta-E= -0.000005228398 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.560812145094 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.141D-01 0.791D-01 0.910D+00 Coeff: -0.317D-02 0.141D-01 0.791D-01 0.910D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.35D-04 DE=-5.23D-06 OVMax= 1.95D-04 Cycle 5 Pass 1 IDiag 1: E= -250.560812182427 Delta-E= -0.000000037333 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.560812182427 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02-0.260D-03 0.385D-01 0.561D+00 0.406D+00 Coeff: -0.483D-02-0.260D-03 0.385D-01 0.561D+00 0.406D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=5.74D-05 DE=-3.73D-08 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: E= -250.560812204260 Delta-E= -0.000000021834 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.560812204260 IErMin= 6 ErrMin= 9.54D-06 ErrMax= 9.54D-06 EMaxC= 1.00D-01 BMatC= 9.93D-09 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-03-0.297D-02-0.412D-02-0.290D-01 0.245D+00 0.792D+00 Coeff: -0.660D-03-0.297D-02-0.412D-02-0.290D-01 0.245D+00 0.792D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=3.45D-05 DE=-2.18D-08 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: E= -250.560812209284 Delta-E= -0.000000005023 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.560812209284 IErMin= 7 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 9.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.222D-02-0.850D-02-0.111D+00 0.120D+00 0.548D+00 Coeff-Com: 0.453D+00 Coeff: 0.279D-03-0.222D-02-0.850D-02-0.111D+00 0.120D+00 0.548D+00 Coeff: 0.453D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=1.05D-05 DE=-5.02D-09 OVMax= 3.50D-05 Cycle 8 Pass 1 IDiag 1: E= -250.560812210884 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.560812210884 IErMin= 8 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03 0.442D-04 0.163D-03-0.195D-01-0.254D-01-0.128D+00 Coeff-Com: -0.147D+00 0.132D+01 Coeff: 0.207D-03 0.442D-04 0.163D-03-0.195D-01-0.254D-01-0.128D+00 Coeff: -0.147D+00 0.132D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=1.87D-05 DE=-1.60D-09 OVMax= 8.44D-05 Cycle 9 Pass 1 IDiag 1: E= -250.560812211919 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.560812211919 IErMin= 9 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-04 0.572D-03 0.253D-02 0.303D-01 0.536D-02-0.819D-01 Coeff-Com: -0.306D+00-0.257D-01 0.138D+01 Coeff: -0.432D-04 0.572D-03 0.253D-02 0.303D-01 0.536D-02-0.819D-01 Coeff: -0.306D+00-0.257D-01 0.138D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.40D-05 DE=-1.03D-09 OVMax= 6.47D-05 Cycle 10 Pass 1 IDiag 1: E= -250.560812212376 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.560812212376 IErMin=10 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04 0.984D-04 0.712D-03 0.149D-01 0.215D-01 0.355D-01 Coeff-Com: -0.117D+00-0.431D+00 0.388D+00 0.109D+01 Coeff: -0.964D-04 0.984D-04 0.712D-03 0.149D-01 0.215D-01 0.355D-01 Coeff: -0.117D+00-0.431D+00 0.388D+00 0.109D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=9.67D-06 DE=-4.57D-10 OVMax= 4.18D-05 Cycle 11 Pass 1 IDiag 1: E= -250.560812212500 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.560812212500 IErMin=11 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 8.16D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-04-0.143D-03-0.365D-03-0.199D-02 0.106D-01 0.405D-01 Coeff-Com: 0.934D-02-0.176D+00-0.183D+00 0.504D+00 0.798D+00 Coeff: -0.404D-04-0.143D-03-0.365D-03-0.199D-02 0.106D-01 0.405D-01 Coeff: 0.934D-02-0.176D+00-0.183D+00 0.504D+00 0.798D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=3.15D-06 DE=-1.24D-10 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: E= -250.560812212512 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.560812212512 IErMin=12 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 8.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.200D-04-0.543D-04-0.998D-03 0.475D-03 0.345D-02 Coeff-Com: 0.402D-02-0.619D-03-0.425D-01 0.154D-01 0.989D-01 0.922D+00 Coeff: 0.122D-05-0.200D-04-0.543D-04-0.998D-03 0.475D-03 0.345D-02 Coeff: 0.402D-02-0.619D-03-0.425D-01 0.154D-01 0.989D-01 0.922D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=3.39D-07 DE=-1.24D-11 OVMax= 1.36D-06 Cycle 13 Pass 1 IDiag 1: E= -250.560812212511 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.560812212512 IErMin=12 ErrMin= 2.44D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-05 0.540D-05 0.131D-04-0.381D-03-0.974D-03-0.266D-02 Coeff-Com: 0.969D-03 0.210D-01-0.440D-02-0.503D-01-0.342D-01 0.565D+00 Coeff-Com: 0.506D+00 Coeff: 0.578D-05 0.540D-05 0.131D-04-0.381D-03-0.974D-03-0.266D-02 Coeff: 0.969D-03 0.210D-01-0.440D-02-0.503D-01-0.342D-01 0.565D+00 Coeff: 0.506D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=7.58D-08 DE= 1.19D-12 OVMax= 2.13D-07 SCF Done: E(UB+HF-LYP) = -250.560812213 A.U. after 13 cycles Convg = 0.5414D-08 -V/T = 2.0064 S**2 = 0.7611 KE= 2.489570327950D+02 PE=-1.040631424123D+03 EE= 3.158675157278D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7500 Leave Link 502 at Sun Jun 1 21:34:36 2008, MaxMem= 62914560 cpu: 50.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85647596D-01 Leave Link 801 at Sun Jun 1 21:34:38 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:34:39 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 21:34:40 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 21:35:55 2008, MaxMem= 62914560 cpu: 147.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.647583D+02 2 0.128166D+02 0.431730D+02 3 -0.823014D+01 0.261385D+01 0.101599D+03 Isotropic polarizability for W= 0.000000 69.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:36:12 2008, MaxMem= 62914560 cpu: 31.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10438 -10.01950 -10.01804 -10.00521 -10.00349 Alpha occ. eigenvalues -- -9.98765 -0.70818 -0.58351 -0.55651 -0.43164 Alpha occ. eigenvalues -- -0.41209 -0.32249 -0.28003 -0.26766 -0.25929 Alpha occ. eigenvalues -- -0.25523 -0.23134 -0.20029 -0.18367 -0.15295 Alpha occ. eigenvalues -- -0.08409 -0.07187 -0.05379 0.09825 Alpha virt. eigenvalues -- 0.18390 0.27555 0.29777 0.31211 0.31353 Alpha virt. eigenvalues -- 0.31898 0.32482 0.34797 0.35137 0.41197 Alpha virt. eigenvalues -- 0.41951 0.43921 0.44852 0.48423 0.49245 Alpha virt. eigenvalues -- 0.52878 0.54309 0.54483 0.54929 0.60144 Alpha virt. eigenvalues -- 0.60653 0.60857 0.61976 0.66602 0.67332 Alpha virt. eigenvalues -- 0.71881 0.74529 0.79575 0.82505 0.83494 Alpha virt. eigenvalues -- 0.83630 0.86105 0.90100 0.98893 1.05662 Alpha virt. eigenvalues -- 1.07911 1.23830 1.24563 1.26852 1.27424 Alpha virt. eigenvalues -- 1.32917 1.35938 1.38681 1.43825 1.45394 Alpha virt. eigenvalues -- 1.54099 1.65158 1.89433 Beta occ. eigenvalues -- -14.09597 -10.01822 -10.01673 -10.00541 -10.00363 Beta occ. eigenvalues -- -9.98076 -0.69640 -0.57232 -0.55245 -0.41991 Beta occ. eigenvalues -- -0.40999 -0.31949 -0.27642 -0.26724 -0.25571 Beta occ. eigenvalues -- -0.25461 -0.23021 -0.19660 -0.16326 -0.15009 Beta occ. eigenvalues -- -0.06080 -0.04588 -0.04328 Beta virt. eigenvalues -- 0.18401 0.18738 0.27758 0.30944 0.31783 Beta virt. eigenvalues -- 0.31992 0.32695 0.33240 0.35026 0.35232 Beta virt. eigenvalues -- 0.41504 0.42260 0.43950 0.45106 0.49194 Beta virt. eigenvalues -- 0.49313 0.53292 0.55035 0.55249 0.55862 Beta virt. eigenvalues -- 0.60425 0.60965 0.61156 0.63418 0.67302 Beta virt. eigenvalues -- 0.67505 0.72273 0.74966 0.79706 0.82675 Beta virt. eigenvalues -- 0.84035 0.84855 0.86375 0.90346 1.00261 Beta virt. eigenvalues -- 1.06000 1.08278 1.24592 1.24768 1.27057 Beta virt. eigenvalues -- 1.27741 1.33157 1.35935 1.38698 1.43974 Beta virt. eigenvalues -- 1.45464 1.54091 1.65423 1.90530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501014 0.478111 -0.146915 -0.025311 -0.189766 0.417896 2 C 0.478111 5.272525 0.393794 -0.040020 -0.025196 -0.070844 3 C -0.146915 0.393794 5.582757 0.392656 -0.145667 -0.007159 4 C -0.025311 -0.040020 0.392656 5.260076 0.482521 -0.070548 5 C -0.189766 -0.025196 -0.145667 0.482521 5.490020 0.417682 6 N 0.417896 -0.070844 -0.007159 -0.070548 0.417682 6.562916 7 H 0.003236 -0.017930 0.304665 -0.016556 0.003275 -0.000085 8 H 0.319140 -0.053252 0.006356 -0.002684 0.010811 -0.037967 9 H -0.016435 0.277462 -0.008758 0.006638 0.001368 0.003194 10 H 0.001395 0.006594 -0.009770 0.281352 -0.016275 0.003163 11 H 0.010574 -0.002610 0.006391 -0.052025 0.321796 -0.037854 12 H 0.002763 0.000361 0.000036 0.000337 0.002503 0.025420 13 H -0.000385 -0.000027 -0.000009 -0.000028 -0.000437 -0.014188 14 H 0.002670 0.000378 0.000033 0.000374 0.002696 0.028060 15 H -0.000441 -0.000031 -0.000009 -0.000033 -0.000431 -0.014831 7 8 9 10 11 12 1 C 0.003236 0.319140 -0.016435 0.001395 0.010574 0.002763 2 C -0.017930 -0.053252 0.277462 0.006594 -0.002610 0.000361 3 C 0.304665 0.006356 -0.008758 -0.009770 0.006391 0.000036 4 C -0.016556 -0.002684 0.006638 0.281352 -0.052025 0.000337 5 C 0.003275 0.010811 0.001368 -0.016275 0.321796 0.002503 6 N -0.000085 -0.037967 0.003194 0.003163 -0.037854 0.025420 7 H 0.551560 -0.000103 0.000055 0.000003 -0.000101 0.000000 8 H -0.000103 0.594343 0.005128 0.000002 0.000003 -0.000677 9 H 0.000055 0.005128 0.581376 -0.000092 0.000002 -0.000001 10 H 0.000003 0.000002 -0.000092 0.571737 0.004830 -0.000001 11 H -0.000101 0.000003 0.000002 0.004830 0.583895 -0.000638 12 H 0.000000 -0.000677 -0.000001 -0.000001 -0.000638 0.493367 13 H 0.000000 0.000153 0.000000 0.000000 0.000142 0.369214 14 H 0.000000 -0.000678 -0.000001 -0.000001 -0.000702 0.001242 15 H 0.000000 0.000148 0.000000 0.000000 0.000160 -0.000359 13 14 15 1 C -0.000385 0.002670 -0.000441 2 C -0.000027 0.000378 -0.000031 3 C -0.000009 0.000033 -0.000009 4 C -0.000028 0.000374 -0.000033 5 C -0.000437 0.002696 -0.000431 6 N -0.014188 0.028060 -0.014831 7 H 0.000000 0.000000 0.000000 8 H 0.000153 -0.000678 0.000148 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000142 -0.000702 0.000160 12 H 0.369214 0.001242 -0.000359 13 H 0.791998 -0.000349 0.000125 14 H -0.000349 0.486581 0.364446 15 H 0.000125 0.364446 0.809482 Mulliken atomic charges: 1 1 C -0.357547 2 C -0.219316 3 C -0.368401 4 C -0.216749 5 C -0.354900 6 N -0.204853 7 H 0.171981 8 H 0.159276 9 H 0.150064 10 H 0.157062 11 H 0.166136 12 H 0.106433 13 H -0.146210 14 H 0.115252 15 H -0.158227 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.198271 2 C -0.069252 3 C -0.196420 4 C -0.059687 5 C -0.188764 6 N -0.287606 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.129218 0.077479 -0.041473 0.015698 0.015989 -0.112454 2 C 0.077479 0.051103 -0.160997 0.019602 0.015480 -0.023009 3 C -0.041473 -0.160997 0.912355 -0.162769 -0.041316 0.028275 4 C 0.015698 0.019602 -0.162769 0.058054 0.076991 -0.023369 5 C 0.015989 0.015480 -0.041316 0.076991 0.130604 -0.111791 6 N -0.112454 -0.023009 0.028275 -0.023369 -0.111791 0.624239 7 H 0.000092 -0.001623 -0.002028 -0.001670 0.000087 -0.000004 8 H 0.002530 -0.000244 0.000127 0.000054 -0.000113 0.000019 9 H -0.001465 0.002579 0.000000 0.000067 -0.000024 -0.000042 10 H -0.000025 0.000066 -0.000009 0.002489 -0.001453 -0.000040 11 H -0.000111 0.000054 0.000122 -0.000292 0.002418 0.000026 12 H -0.001008 -0.000091 0.000048 -0.000089 -0.000963 0.003447 13 H 0.000529 0.000030 -0.000013 0.000029 0.000496 -0.001752 14 H -0.001148 -0.000092 0.000046 -0.000096 -0.001175 0.004059 15 H 0.000562 0.000029 -0.000012 0.000031 0.000582 -0.001934 7 8 9 10 11 12 1 C 0.000092 0.002530 -0.001465 -0.000025 -0.000111 -0.001008 2 C -0.001623 -0.000244 0.002579 0.000066 0.000054 -0.000091 3 C -0.002028 0.000127 0.000000 -0.000009 0.000122 0.000048 4 C -0.001670 0.000054 0.000067 0.002489 -0.000292 -0.000089 5 C 0.000087 -0.000113 -0.000024 -0.001453 0.002418 -0.000963 6 N -0.000004 0.000019 -0.000042 -0.000040 0.000026 0.003447 7 H -0.033136 0.000003 0.000152 0.000150 0.000003 0.000000 8 H 0.000003 -0.011094 0.000118 0.000000 -0.000004 0.000038 9 H 0.000152 0.000118 -0.003092 0.000002 0.000000 0.000000 10 H 0.000150 0.000000 0.000002 -0.003280 0.000122 0.000000 11 H 0.000003 -0.000004 0.000000 0.000122 -0.011008 0.000036 12 H 0.000000 0.000038 0.000000 0.000000 0.000036 0.001532 13 H 0.000000 -0.000012 0.000000 0.000000 -0.000011 -0.002465 14 H 0.000000 0.000045 0.000000 0.000000 0.000047 -0.000287 15 H 0.000000 -0.000014 0.000000 0.000000 -0.000015 0.000149 13 14 15 1 C 0.000529 -0.001148 0.000562 2 C 0.000030 -0.000092 0.000029 3 C -0.000013 0.000046 -0.000012 4 C 0.000029 -0.000096 0.000031 5 C 0.000496 -0.001175 0.000582 6 N -0.001752 0.004059 -0.001934 7 H 0.000000 0.000000 0.000000 8 H -0.000012 0.000045 -0.000014 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000011 0.000047 -0.000015 12 H -0.002465 -0.000287 0.000149 13 H 0.005248 0.000156 -0.000090 14 H 0.000156 0.002282 -0.003202 15 H -0.000090 -0.003202 0.006259 Mulliken atomic spin densities: 1 1 C 0.084413 2 C -0.019633 3 C 0.532354 4 C -0.015272 5 C 0.085812 6 N 0.385670 7 H -0.037975 8 H -0.008546 9 H -0.001705 10 H -0.001976 11 H -0.008613 12 H 0.000345 13 H 0.002145 14 H 0.000636 15 H 0.002346 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.084075 2 C 0.033312 3 C -0.472871 4 C 0.031199 5 C 0.087423 6 N -0.725303 7 H 0.008462 8 H -0.026257 9 H -0.029239 10 H -0.022665 11 H -0.019955 12 H 0.239066 13 H -0.212708 14 H 0.257486 15 H -0.232025 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057818 2 C 0.004073 3 C -0.464409 4 C 0.008534 5 C 0.067468 6 N -0.673484 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= -1.00000 Electronic spatial extent (au): = 1132.3686 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0266 Y= 0.1929 Z= 1.8395 Tot= 8.2369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0496 YY= -47.9748 ZZ= -57.9706 XY= 3.0208 XZ= 6.0454 YZ= 0.5617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3846 YY= 6.6902 ZZ= -3.3056 XY= 3.0208 XZ= 6.0454 YZ= 0.5617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -234.5908 YYY= 0.6513 ZZZ= 19.0090 XYY= -76.5495 XXY= 10.5842 XXZ= 12.1727 XZZ= -98.8838 YZZ= -0.1046 YYZ= -0.9452 XYZ= -1.3348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.9238 YYYY= -175.2145 ZZZZ= -737.9201 XXXY= 1.4878 XXXZ= 59.0267 YYYX= -39.7852 YYYZ= -7.5050 ZZZX= 90.5899 ZZZY= 2.2254 XXYY= -199.9349 XXZZ= -329.8661 YYZZ= -159.1061 XXYZ= -13.2472 YYXZ= 16.7743 ZZXY= 3.2982 N-N= 2.252460633879D+02 E-N=-1.040631424065D+03 KE= 2.489570327950D+02 Exact polarizability: 64.758 12.817 43.173 -8.230 2.614 101.599 Approx polarizability: 92.472 22.321 55.352 -14.047 4.275 156.248 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00497 5.58595 1.99321 1.86327 2 C(13) -0.01378 -15.49469 -5.52889 -5.16847 3 C(13) 0.06852 77.03269 27.48718 25.69534 4 C(13) -0.01321 -14.84868 -5.29838 -4.95298 5 C(13) 0.00518 5.81921 2.07644 1.94108 6 N(14) 0.09424 30.44962 10.86518 10.15690 7 H(1) -0.00817 -36.52366 -13.03255 -12.18298 8 H(1) -0.00219 -9.77214 -3.48694 -3.25964 9 H(1) -0.00040 -1.78564 -0.63716 -0.59562 10 H(1) -0.00046 -2.06491 -0.73681 -0.68878 11 H(1) -0.00222 -9.92206 -3.54044 -3.30964 12 H(1) -0.00008 -0.37185 -0.13269 -0.12404 13 H(1) 0.00057 2.55022 0.90998 0.85066 14 H(1) -0.00006 -0.27459 -0.09798 -0.09159 15 H(1) 0.00059 2.65401 0.94702 0.88528 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.020635 0.080119 -0.059484 2 Atom -0.004684 0.008265 -0.003581 3 Atom -0.117276 0.378691 -0.261415 4 Atom -0.003998 0.011965 -0.007967 5 Atom -0.026082 0.081576 -0.055493 6 Atom -0.198309 0.653954 -0.455645 7 Atom -0.026481 -0.008060 0.034541 8 Atom 0.003784 -0.002481 -0.001303 9 Atom 0.004327 -0.002459 -0.001868 10 Atom 0.002543 -0.002495 -0.000048 11 Atom 0.009562 -0.002501 -0.007061 12 Atom -0.005561 -0.002341 0.007902 13 Atom -0.002353 -0.000900 0.003253 14 Atom -0.002893 -0.002398 0.005291 15 Atom -0.001185 -0.000927 0.002112 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.066824 0.001469 -0.016112 2 Atom -0.008590 0.002827 -0.000563 3 Atom -0.325717 0.028429 -0.062659 4 Atom -0.010353 -0.002078 -0.003628 5 Atom -0.069501 0.012464 -0.010467 6 Atom -0.556264 0.056504 -0.116671 7 Atom -0.013953 -0.013517 -0.003517 8 Atom 0.005618 0.008804 0.004796 9 Atom 0.004306 -0.001021 -0.000224 10 Atom 0.003835 0.003265 0.002075 11 Atom 0.007159 -0.004046 -0.002122 12 Atom -0.000365 0.000566 -0.006489 13 Atom -0.000192 0.000317 -0.002837 14 Atom -0.002973 -0.005426 0.005756 15 Atom -0.001326 -0.002311 0.002504 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0641 -8.608 -3.071 -2.871 0.4126 0.2876 0.8643 1 C(13) Bbb -0.0506 -6.789 -2.422 -2.264 0.7966 0.3462 -0.4955 Bcc 0.1147 15.396 5.494 5.136 -0.4418 0.8930 -0.0863 Baa -0.0098 -1.318 -0.470 -0.439 0.8503 0.3930 -0.3500 2 C(13) Bbb -0.0029 -0.392 -0.140 -0.131 0.2667 0.2515 0.9304 Bcc 0.0127 1.710 0.610 0.570 -0.4537 0.8845 -0.1091 Baa -0.2791 -37.456 -13.365 -12.494 0.8719 0.4501 0.1928 3 C(13) Bbb -0.2668 -35.804 -12.776 -11.943 -0.2103 -0.0112 0.9776 Bcc 0.5459 73.260 26.141 24.437 -0.4422 0.8929 -0.0849 Baa -0.0121 -1.626 -0.580 -0.542 0.6514 0.3790 0.6573 4 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 -0.6264 -0.2203 0.7478 Bcc 0.0173 2.318 0.827 0.773 -0.4282 0.8988 -0.0939 Baa -0.0652 -8.755 -3.124 -2.920 0.7319 0.3030 -0.6104 5 C(13) Bbb -0.0517 -6.937 -2.475 -2.314 0.5190 0.3325 0.7874 Bcc 0.1169 15.693 5.599 5.234 -0.4415 0.8931 -0.0861 Baa -0.4731 -18.246 -6.510 -6.086 0.8753 0.4503 0.1766 6 N(14) Bbb -0.4675 -18.031 -6.434 -6.014 -0.1993 0.0031 0.9799 Bcc 0.9406 36.276 12.944 12.100 -0.4407 0.8929 -0.0924 Baa -0.0366 -19.522 -6.966 -6.512 0.8729 0.4501 0.1881 7 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.4431 0.8929 -0.0806 Bcc 0.0374 19.959 7.122 6.658 -0.2042 -0.0130 0.9788 Baa -0.0080 -4.271 -1.524 -1.425 -0.5345 -0.1744 0.8270 8 H(1) Bbb -0.0057 -3.068 -1.095 -1.023 -0.4388 0.8936 -0.0951 Bcc 0.0138 7.339 2.619 2.448 0.7224 0.4137 0.5541 Baa -0.0046 -2.439 -0.870 -0.814 -0.4424 0.8920 -0.0932 9 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 0.0669 0.1365 0.9884 Bcc 0.0065 3.489 1.245 1.164 0.8943 0.4310 -0.1201 Baa -0.0046 -2.449 -0.874 -0.817 -0.4378 0.8942 -0.0939 10 H(1) Bbb -0.0022 -1.174 -0.419 -0.392 -0.4795 -0.1439 0.8657 Bcc 0.0068 3.623 1.293 1.209 0.7606 0.4240 0.4917 Baa -0.0081 -4.308 -1.537 -1.437 0.1522 0.1749 0.9728 11 H(1) Bbb -0.0058 -3.100 -1.106 -1.034 -0.4401 0.8932 -0.0917 Bcc 0.0139 7.409 2.644 2.471 0.8850 0.4142 -0.2129 Baa -0.0056 -3.006 -1.073 -1.003 0.8736 0.4521 0.1802 12 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 -0.4850 0.7782 0.3990 Bcc 0.0111 5.909 2.108 1.971 0.0402 -0.4360 0.8991 Baa -0.0024 -1.274 -0.455 -0.425 0.8682 0.4611 0.1831 13 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 -0.4934 0.7636 0.4165 Bcc 0.0047 2.514 0.897 0.839 0.0522 -0.4520 0.8905 Baa -0.0056 -3.013 -1.075 -1.005 0.8659 0.4648 0.1849 14 H(1) Bbb -0.0055 -2.911 -1.039 -0.971 -0.2946 0.7725 -0.5625 Bcc 0.0111 5.924 2.114 1.976 -0.4043 0.4326 0.8059 Baa -0.0024 -1.277 -0.456 -0.426 0.8614 0.4758 0.1775 15 H(1) Bbb -0.0023 -1.243 -0.443 -0.415 -0.2981 0.7568 -0.5817 Bcc 0.0047 2.520 0.899 0.841 -0.4112 0.4482 0.7938 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:36:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.15789650D+00 7.59098897D-02 7.23724863D-01 Polarizability= 6.47583007D+01 1.28165521D+01 4.31730357D+01 -8.23013522D+00 2.61385196D+00 1.01598770D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493993 -0.000232844 -0.000068556 2 6 0.000332181 -0.000266864 0.000285247 3 6 -0.000043184 -0.000989527 0.000004940 4 6 0.000408546 -0.000226106 -0.000153242 5 6 0.000420584 -0.000278212 0.000233067 6 7 -0.000194781 -0.000973354 0.000064893 7 1 -0.000150950 0.000396072 -0.000033565 8 1 -0.000253984 0.000136524 -0.000182395 9 1 -0.000336573 0.000161073 0.000069840 10 1 -0.000266872 0.000168925 -0.000193035 11 1 -0.000308091 0.000161992 0.000081038 12 1 -0.000033319 0.000108807 -0.000549842 13 1 0.000009365 -0.000145033 0.000367431 14 1 -0.000191255 0.000652304 0.000127823 15 1 0.000114341 -0.000563484 -0.000053644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989527 RMS 0.000335856 Leave Link 716 at Sun Jun 1 21:36:15 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 21:36:16 2008, MaxMem= 62914560 cpu: 0.0 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:36:18 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= 1173 LenP2D= 5978. 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 21:36:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.2641434239 hartrees. Leave Link 303 at Sun Jun 1 21:36:21 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:36:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.559387101185 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.559387101185 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.25D-04 MaxDP=1.21D-02 OVMax= 1.85D-02 Cycle 2 Pass 1 IDiag 1: E= -250.559456381372 Delta-E= -0.000069280188 Rises=F Damp=T DIIS: error= 6.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.559456381372 IErMin= 2 ErrMin= 6.17D-04 ErrMax= 6.17D-04 EMaxC= 1.00D-01 BMatC= 9.47D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03 Coeff-Com: 0.294D+00 0.706D+00 Coeff-En: 0.512D-02 0.995D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=3.18D-03 DE=-6.93D-05 OVMax= 8.94D-03 Cycle 3 Pass 1 IDiag 1: E= -250.559556476999 Delta-E= -0.000100095627 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.559556476999 IErMin= 3 ErrMin= 5.41D-04 ErrMax= 5.41D-04 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 9.47D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: -0.371D-01 0.402D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.369D-01 0.400D+00 0.637D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=1.10D-03 DE=-1.00D-04 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 1: E= -250.559566776477 Delta-E= -0.000010299478 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.559566776477 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 4.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.212D-01 0.156D+00 0.285D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.156D+00 0.285D+00 0.581D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=4.04D-04 DE=-1.03D-05 OVMax= 4.70D-04 Cycle 5 Pass 1 IDiag 1: E= -250.559567493936 Delta-E= -0.000000717458 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.559567493936 IErMin= 5 ErrMin= 8.53D-05 ErrMax= 8.53D-05 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.192D-01-0.960D-02 0.330D+00 0.697D+00 Coeff: 0.172D-02-0.192D-01-0.960D-02 0.330D+00 0.697D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.48D-04 DE=-7.17D-07 OVMax= 4.50D-04 Cycle 6 Pass 1 IDiag 1: E= -250.559567827888 Delta-E= -0.000000333952 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.559567827888 IErMin= 6 ErrMin= 3.68D-05 ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-02-0.147D-01-0.139D-01-0.202D+00-0.259D+00 0.148D+01 Coeff: 0.622D-02-0.147D-01-0.139D-01-0.202D+00-0.259D+00 0.148D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=1.71D-04 DE=-3.34D-07 OVMax= 3.97D-04 Cycle 7 Pass 1 IDiag 1: E= -250.559567918112 Delta-E= -0.000000090224 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.559567918112 IErMin= 7 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.524D-02-0.458D-02-0.165D+00-0.254D+00 0.696D+00 Coeff-Com: 0.729D+00 Coeff: 0.324D-02-0.524D-02-0.458D-02-0.165D+00-0.254D+00 0.696D+00 Coeff: 0.729D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=8.52D-05 DE=-9.02D-08 OVMax= 1.68D-04 Cycle 8 Pass 1 IDiag 1: E= -250.559567931540 Delta-E= -0.000000013428 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.559567931540 IErMin= 8 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-04 0.907D-03 0.147D-02-0.311D-01-0.587D-01-0.557D-01 Coeff-Com: 0.369D+00 0.774D+00 Coeff: 0.568D-04 0.907D-03 0.147D-02-0.311D-01-0.587D-01-0.557D-01 Coeff: 0.369D+00 0.774D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.51D-05 DE=-1.34D-08 OVMax= 5.72D-05 Cycle 9 Pass 1 IDiag 1: E= -250.559567933516 Delta-E= -0.000000001977 Rises=F Damp=F DIIS: error= 9.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.559567933516 IErMin= 9 ErrMin= 9.34D-07 ErrMax= 9.34D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.734D-03 0.795D-03-0.476D-02-0.119D-01-0.514D-01 Coeff-Com: 0.110D+00 0.311D+00 0.646D+00 Coeff: -0.174D-03 0.734D-03 0.795D-03-0.476D-02-0.119D-01-0.514D-01 Coeff: 0.110D+00 0.311D+00 0.646D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=2.79D-06 DE=-1.98D-09 OVMax= 5.36D-06 Cycle 10 Pass 1 IDiag 1: E= -250.559567933566 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.559567933566 IErMin=10 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.315D-03 0.564D-04 0.434D-02 0.610D-02-0.143D-01 Coeff-Com: -0.212D-01 0.103D-01 0.316D+00 0.699D+00 Coeff: -0.158D-03 0.315D-03 0.564D-04 0.434D-02 0.610D-02-0.143D-01 Coeff: -0.212D-01 0.103D-01 0.316D+00 0.699D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.33D-06 DE=-4.93D-11 OVMax= 6.84D-06 Cycle 11 Pass 1 IDiag 1: E= -250.559567933591 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.559567933591 IErMin=11 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 7.24D-12 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04-0.501D-04-0.250D-03 0.144D-02 0.280D-02 0.106D-01 Coeff-Com: -0.276D-01-0.567D-01-0.109D+00 0.182D+00 0.996D+00 Coeff: -0.192D-04-0.501D-04-0.250D-03 0.144D-02 0.280D-02 0.106D-01 Coeff: -0.276D-01-0.567D-01-0.109D+00 0.182D+00 0.996D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.85D-06 DE=-2.50D-11 OVMax= 6.54D-06 Cycle 12 Pass 1 IDiag 1: E= -250.559567933602 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.559567933602 IErMin=12 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 7.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-04-0.718D-04 0.650D-05-0.734D-03-0.893D-03 0.324D-02 Coeff-Com: 0.128D-02-0.230D-02-0.791D-01-0.532D-01 0.809D-02 0.112D+01 Coeff: 0.375D-04-0.718D-04 0.650D-05-0.734D-03-0.893D-03 0.324D-02 Coeff: 0.128D-02-0.230D-02-0.791D-01-0.532D-01 0.809D-02 0.112D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=1.28D-06 DE=-1.16D-11 OVMax= 4.96D-06 Cycle 13 Pass 1 IDiag 1: E= -250.559567933607 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.559567933607 IErMin=13 ErrMin= 8.99D-08 ErrMax= 8.99D-08 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.226D-04 0.121D-03-0.972D-03-0.164D-02-0.332D-02 Coeff-Com: 0.124D-01 0.258D-01-0.131D-03-0.801D-01-0.459D+00 0.532D+00 Coeff-Com: 0.974D+00 Coeff: 0.309D-04-0.226D-04 0.121D-03-0.972D-03-0.164D-02-0.332D-02 Coeff: 0.124D-01 0.258D-01-0.131D-03-0.801D-01-0.459D+00 0.532D+00 Coeff: 0.974D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.33D-08 MaxDP=1.02D-06 DE=-4.55D-12 OVMax= 4.43D-06 Cycle 14 Pass 1 IDiag 1: E= -250.559567933609 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -250.559567933609 IErMin=14 ErrMin= 4.69D-08 ErrMax= 4.69D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 6.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.267D-04 0.990D-05 0.152D-03 0.516D-04-0.163D-02 Coeff-Com: 0.788D-03 0.542D-02 0.216D-01 0.160D-01-0.902D-01-0.339D+00 Coeff-Com: 0.161D+00 0.123D+01 Coeff: -0.109D-04 0.267D-04 0.990D-05 0.152D-03 0.516D-04-0.163D-02 Coeff: 0.788D-03 0.542D-02 0.216D-01 0.160D-01-0.902D-01-0.339D+00 Coeff: 0.161D+00 0.123D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=6.19D-07 DE=-2.22D-12 OVMax= 2.90D-06 Cycle 15 Pass 1 IDiag 1: E= -250.559567933611 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -250.559567933611 IErMin=15 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 6.78D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04 0.204D-04-0.208D-04 0.300D-03 0.374D-03-0.187D-03 Coeff-Com: -0.238D-02-0.208D-02 0.110D-01 0.294D-01 0.440D-01-0.288D+00 Coeff-Com: -0.698D-01 0.741D+00 0.536D+00 Coeff: -0.131D-04 0.204D-04-0.208D-04 0.300D-03 0.374D-03-0.187D-03 Coeff: -0.238D-02-0.208D-02 0.110D-01 0.294D-01 0.440D-01-0.288D+00 Coeff: -0.698D-01 0.741D+00 0.536D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=9.62D-08 DE=-1.59D-12 OVMax= 3.12D-07 SCF Done: E(UB+HF-LYP) = -250.559567934 A.U. after 15 cycles Convg = 0.6127D-08 -V/T = 2.0064 S**2 = 0.7608 KE= 2.489593897981D+02 PE=-1.040659408675D+03 EE= 3.158763075196D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7608, after 0.7500 Leave Link 502 at Sun Jun 1 21:36:53 2008, MaxMem= 62914560 cpu: 58.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85697082D-01 Leave Link 801 at Sun Jun 1 21:36:54 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:36:56 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 21:36:57 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 21:38:12 2008, MaxMem= 62914560 cpu: 147.8 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.645961D+02 2 0.129750D+02 0.429457D+02 3 -0.791875D+01 0.241435D+01 0.100597D+03 Isotropic polarizability for W= 0.000000 69.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:38:29 2008, MaxMem= 62914560 cpu: 31.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10409 -10.01961 -10.01900 -10.00627 -10.00553 Alpha occ. eigenvalues -- -9.99007 -0.70856 -0.58516 -0.55748 -0.43320 Alpha occ. eigenvalues -- -0.41302 -0.32385 -0.28155 -0.26039 -0.25724 Alpha occ. eigenvalues -- -0.24802 -0.23233 -0.20219 -0.18421 -0.15403 Alpha occ. eigenvalues -- -0.08529 -0.07287 -0.05239 0.09719 Alpha virt. eigenvalues -- 0.18289 0.28307 0.29757 0.30998 0.31579 Alpha virt. eigenvalues -- 0.32003 0.32185 0.34730 0.35136 0.41068 Alpha virt. eigenvalues -- 0.42050 0.43869 0.44562 0.48289 0.49234 Alpha virt. eigenvalues -- 0.52764 0.53978 0.54304 0.54855 0.60055 Alpha virt. eigenvalues -- 0.60515 0.60787 0.61723 0.66497 0.67337 Alpha virt. eigenvalues -- 0.71806 0.74377 0.79288 0.82668 0.83378 Alpha virt. eigenvalues -- 0.84115 0.86421 0.90029 0.99419 1.06071 Alpha virt. eigenvalues -- 1.08071 1.23483 1.24284 1.26872 1.27446 Alpha virt. eigenvalues -- 1.32644 1.35824 1.38787 1.44362 1.46183 Alpha virt. eigenvalues -- 1.54020 1.64909 1.89469 Beta occ. eigenvalues -- -14.09563 -10.01844 -10.01783 -10.00634 -10.00557 Beta occ. eigenvalues -- -9.98323 -0.69682 -0.57382 -0.55345 -0.42150 Beta occ. eigenvalues -- -0.41091 -0.32091 -0.27789 -0.25685 -0.25682 Beta occ. eigenvalues -- -0.24731 -0.23121 -0.19863 -0.16402 -0.15116 Beta occ. eigenvalues -- -0.06184 -0.04680 -0.04184 Beta virt. eigenvalues -- 0.18294 0.18634 0.28522 0.31490 0.31579 Beta virt. eigenvalues -- 0.31672 0.32347 0.33347 0.34980 0.35214 Beta virt. eigenvalues -- 0.41375 0.42350 0.43902 0.44817 0.49072 Beta virt. eigenvalues -- 0.49296 0.53169 0.54730 0.55152 0.55702 Beta virt. eigenvalues -- 0.60334 0.60891 0.61031 0.63144 0.67168 Beta virt. eigenvalues -- 0.67530 0.72203 0.74811 0.79421 0.82838 Beta virt. eigenvalues -- 0.83948 0.85430 0.86629 0.90273 1.00735 Beta virt. eigenvalues -- 1.06407 1.08435 1.24302 1.24455 1.27064 Beta virt. eigenvalues -- 1.27760 1.32875 1.35821 1.38816 1.44501 Beta virt. eigenvalues -- 1.46246 1.54009 1.65179 1.90574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.487876 0.478506 -0.145623 -0.025263 -0.190899 0.420349 2 C 0.478506 5.278528 0.385601 -0.038801 -0.025352 -0.070115 3 C -0.145623 0.385601 5.608387 0.386155 -0.146116 -0.007254 4 C -0.025263 -0.038801 0.386155 5.283286 0.476821 -0.070229 5 C -0.190899 -0.025352 -0.146116 0.476821 5.492516 0.420153 6 N 0.420349 -0.070115 -0.007254 -0.070229 0.420153 6.552680 7 H 0.003193 -0.016515 0.301315 -0.017078 0.003175 -0.000083 8 H 0.322638 -0.054195 0.006337 -0.002674 0.010870 -0.037406 9 H -0.015278 0.278419 -0.010312 0.006647 0.001422 0.003163 10 H 0.001410 0.006670 -0.009888 0.276703 -0.015352 0.003177 11 H 0.010960 -0.002703 0.006320 -0.054650 0.321596 -0.037447 12 H 0.002738 0.000361 0.000030 0.000357 0.002642 0.024011 13 H -0.000394 -0.000030 -0.000008 -0.000029 -0.000413 -0.013811 14 H 0.002555 0.000351 0.000031 0.000368 0.002768 0.024222 15 H -0.000415 -0.000029 -0.000009 -0.000028 -0.000372 -0.013826 7 8 9 10 11 12 1 C 0.003193 0.322638 -0.015278 0.001410 0.010960 0.002738 2 C -0.016515 -0.054195 0.278419 0.006670 -0.002703 0.000361 3 C 0.301315 0.006337 -0.010312 -0.009888 0.006320 0.000030 4 C -0.017078 -0.002674 0.006647 0.276703 -0.054650 0.000357 5 C 0.003175 0.010870 0.001422 -0.015352 0.321596 0.002642 6 N -0.000083 -0.037406 0.003163 0.003177 -0.037447 0.024011 7 H 0.562172 -0.000103 0.000158 0.000180 -0.000104 0.000000 8 H -0.000103 0.581979 0.004980 0.000002 0.000009 -0.000656 9 H 0.000158 0.004980 0.579828 -0.000092 0.000002 -0.000001 10 H 0.000180 0.000002 -0.000092 0.583958 0.005101 -0.000001 11 H -0.000104 0.000009 0.000002 0.005101 0.586202 -0.000631 12 H 0.000000 -0.000656 -0.000001 -0.000001 -0.000631 0.496194 13 H 0.000000 0.000150 0.000000 0.000000 0.000140 0.371243 14 H 0.000000 -0.000624 -0.000001 -0.000001 -0.000661 0.001179 15 H 0.000000 0.000138 0.000000 0.000000 0.000149 -0.000332 13 14 15 1 C -0.000394 0.002555 -0.000415 2 C -0.000030 0.000351 -0.000029 3 C -0.000008 0.000031 -0.000009 4 C -0.000029 0.000368 -0.000028 5 C -0.000413 0.002768 -0.000372 6 N -0.013811 0.024222 -0.013826 7 H 0.000000 0.000000 0.000000 8 H 0.000150 -0.000624 0.000138 9 H 0.000000 -0.000001 0.000000 10 H 0.000000 -0.000001 0.000000 11 H 0.000140 -0.000661 0.000149 12 H 0.371243 0.001179 -0.000332 13 H 0.784434 -0.000331 0.000114 14 H -0.000331 0.495446 0.370877 15 H 0.000114 0.370877 0.785870 Mulliken atomic charges: 1 1 C -0.352352 2 C -0.220696 3 C -0.374967 4 C -0.221585 5 C -0.353458 6 N -0.197583 7 H 0.163689 8 H 0.168554 9 H 0.151066 10 H 0.148132 11 H 0.165716 12 H 0.102864 13 H -0.141065 14 H 0.103824 15 H -0.142139 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.183798 2 C -0.069630 3 C -0.211278 4 C -0.073453 5 C -0.187742 6 N -0.274099 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.116732 0.077524 -0.040500 0.015562 0.015017 -0.108256 2 C 0.077524 0.071500 -0.170104 0.021345 0.015665 -0.024079 3 C -0.040500 -0.170104 0.923917 -0.169247 -0.040595 0.028532 4 C 0.015562 0.021345 -0.169247 0.068173 0.077747 -0.023921 5 C 0.015017 0.015665 -0.040595 0.077747 0.116496 -0.108593 6 N -0.108256 -0.024079 0.028532 -0.023921 -0.108593 0.622170 7 H 0.000092 -0.001692 -0.001601 -0.001678 0.000092 -0.000004 8 H 0.002415 -0.000222 0.000128 0.000053 -0.000115 0.000033 9 H -0.001496 0.002536 0.000001 0.000065 -0.000025 -0.000044 10 H -0.000025 0.000065 0.000002 0.002573 -0.001497 -0.000045 11 H -0.000116 0.000053 0.000130 -0.000206 0.002459 0.000031 12 H -0.000918 -0.000085 0.000041 -0.000082 -0.000893 0.003109 13 H 0.000492 0.000029 -0.000012 0.000027 0.000473 -0.001642 14 H -0.000925 -0.000086 0.000043 -0.000089 -0.000964 0.003285 15 H 0.000485 0.000028 -0.000012 0.000030 0.000513 -0.001707 7 8 9 10 11 12 1 C 0.000092 0.002415 -0.001496 -0.000025 -0.000116 -0.000918 2 C -0.001692 -0.000222 0.002536 0.000065 0.000053 -0.000085 3 C -0.001601 0.000128 0.000001 0.000002 0.000130 0.000041 4 C -0.001678 0.000053 0.000065 0.002573 -0.000206 -0.000082 5 C 0.000092 -0.000115 -0.000025 -0.001497 0.002459 -0.000893 6 N -0.000004 0.000033 -0.000044 -0.000045 0.000031 0.003109 7 H -0.033627 0.000003 0.000159 0.000160 0.000003 0.000000 8 H 0.000003 -0.010486 0.000120 0.000000 -0.000004 0.000039 9 H 0.000159 0.000120 -0.003807 0.000003 0.000000 0.000000 10 H 0.000160 0.000000 0.000003 -0.003711 0.000118 0.000000 11 H 0.000003 -0.000004 0.000000 0.000118 -0.010530 0.000038 12 H 0.000000 0.000039 0.000000 0.000000 0.000038 0.001174 13 H 0.000000 -0.000012 0.000000 0.000000 -0.000012 -0.002120 14 H 0.000000 0.000038 0.000000 0.000000 0.000040 -0.000228 15 H 0.000000 -0.000012 0.000000 0.000000 -0.000013 0.000127 13 14 15 1 C 0.000492 -0.000925 0.000485 2 C 0.000029 -0.000086 0.000028 3 C -0.000012 0.000043 -0.000012 4 C 0.000027 -0.000089 0.000030 5 C 0.000473 -0.000964 0.000513 6 N -0.001642 0.003285 -0.001707 7 H 0.000000 0.000000 0.000000 8 H -0.000012 0.000038 -0.000012 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000012 0.000040 -0.000013 12 H -0.002120 -0.000228 0.000127 13 H 0.004790 0.000127 -0.000078 14 H 0.000127 0.001303 -0.002285 15 H -0.000078 -0.002285 0.005076 Mulliken atomic spin densities: 1 1 C 0.076084 2 C -0.007522 3 C 0.530724 4 C -0.009648 5 C 0.075780 6 N 0.388869 7 H -0.038094 8 H -0.008021 9 H -0.002487 10 H -0.002355 11 H -0.008007 12 H 0.000200 13 H 0.002063 14 H 0.000260 15 H 0.002153 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.100109 2 C 0.020143 3 C -0.472535 4 C 0.021223 5 C 0.098693 6 N -0.724073 7 H 0.002422 8 H -0.018256 9 H -0.028735 10 H -0.031501 11 H -0.020845 12 H 0.230766 13 H -0.204022 14 H 0.232225 15 H -0.205614 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081852 2 C -0.008592 3 C -0.470113 4 C -0.010278 5 C 0.077848 6 N -0.670718 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= -1.00000 Electronic spatial extent (au): = 1132.2626 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0498 Y= -0.0259 Z= 1.3419 Tot= 8.1609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0593 YY= -47.8632 ZZ= -57.9301 XY= 2.5862 XZ= 5.1111 YZ= 0.5947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4418 YY= 6.7543 ZZ= -3.3126 XY= 2.5862 XZ= 5.1111 YZ= 0.5947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -234.5299 YYY= -0.0293 ZZZ= 14.5551 XYY= -76.4019 XXY= 9.1929 XXZ= 9.4193 XZZ= -98.2174 YZZ= -1.0367 YYZ= -1.9634 XYZ= -1.0435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.3813 YYYY= -174.5106 ZZZZ= -733.3612 XXXY= -3.1405 XXXZ= 50.1480 YYYX= -41.3306 YYYZ= -7.1596 ZZZX= 80.9524 ZZZY= 3.3085 XXYY= -199.3357 XXZZ= -326.9275 YYZZ= -157.2872 XXYZ= -11.8382 YYXZ= 14.3304 ZZXY= 0.2494 N-N= 2.252641434239D+02 E-N=-1.040659409248D+03 KE= 2.489593897981D+02 Exact polarizability: 64.596 12.975 42.946 -7.919 2.414 100.597 Approx polarizability: 92.377 22.478 55.141 -13.858 4.102 155.454 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00373 4.18768 1.49427 1.39686 2 C(13) -0.01213 -13.63114 -4.86393 -4.54686 3 C(13) 0.06792 76.35022 27.24366 25.46769 4 C(13) -0.01241 -13.95461 -4.97935 -4.65476 5 C(13) 0.00368 4.14046 1.47742 1.38111 6 N(14) 0.09445 30.51704 10.88924 10.17939 7 H(1) -0.00811 -36.23821 -12.93070 -12.08777 8 H(1) -0.00208 -9.31258 -3.32296 -3.10634 9 H(1) -0.00057 -2.53331 -0.90395 -0.84502 10 H(1) -0.00054 -2.39635 -0.85508 -0.79934 11 H(1) -0.00207 -9.26999 -3.30776 -3.09214 12 H(1) -0.00010 -0.44348 -0.15825 -0.14793 13 H(1) 0.00057 2.54606 0.90850 0.84927 14 H(1) -0.00010 -0.45966 -0.16402 -0.15333 15 H(1) 0.00059 2.63969 0.94191 0.88051 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019263 0.074724 -0.055462 2 Atom -0.007150 0.016628 -0.009477 3 Atom -0.116946 0.376972 -0.260026 4 Atom -0.004536 0.015138 -0.010601 5 Atom -0.024015 0.074158 -0.050143 6 Atom -0.197918 0.657052 -0.459135 7 Atom -0.026389 -0.007913 0.034302 8 Atom 0.003745 -0.002625 -0.001120 9 Atom 0.004823 -0.002347 -0.002476 10 Atom 0.002633 -0.002390 -0.000244 11 Atom 0.009105 -0.002510 -0.006595 12 Atom -0.005530 -0.002312 0.007842 13 Atom -0.002337 -0.000891 0.003228 14 Atom -0.002871 -0.002387 0.005257 15 Atom -0.001171 -0.000924 0.002095 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.062300 0.000774 -0.015479 2 Atom -0.015264 0.003271 -0.001713 3 Atom -0.323906 0.028976 -0.063509 4 Atom -0.013343 -0.001669 -0.003956 5 Atom -0.063331 0.012052 -0.009311 6 Atom -0.559933 0.054245 -0.111872 7 Atom -0.014040 -0.013498 -0.003316 8 Atom 0.005544 0.008396 0.004605 9 Atom 0.004496 -0.001316 -0.000449 10 Atom 0.003880 0.003508 0.002158 11 Atom 0.007004 -0.003709 -0.001907 12 Atom -0.000366 0.000546 -0.006456 13 Atom -0.000189 0.000306 -0.002818 14 Atom -0.002966 -0.005410 0.005716 15 Atom -0.001314 -0.002295 0.002474 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0605 -8.114 -2.895 -2.707 0.4330 0.2970 0.8510 1 C(13) Bbb -0.0465 -6.245 -2.228 -2.083 0.7860 0.3377 -0.5178 Bcc 0.1070 14.360 5.124 4.790 -0.4412 0.8932 -0.0872 Baa -0.0154 -2.072 -0.739 -0.691 0.8511 0.3861 -0.3559 2 C(13) Bbb -0.0089 -1.195 -0.426 -0.399 0.2838 0.2321 0.9304 Bcc 0.0243 3.267 1.166 1.090 -0.4418 0.8928 -0.0879 Baa -0.2777 -37.267 -13.298 -12.431 0.8735 0.4501 0.1852 3 C(13) Bbb -0.2657 -35.650 -12.721 -11.892 -0.2044 -0.0063 0.9789 Bcc 0.5434 72.917 26.019 24.323 -0.4418 0.8929 -0.0865 Baa -0.0143 -1.923 -0.686 -0.641 0.6286 0.3760 0.6808 4 C(13) Bbb -0.0078 -1.045 -0.373 -0.349 -0.6401 -0.2470 0.7275 Bcc 0.0221 2.968 1.059 0.990 -0.4417 0.8931 -0.0854 Baa -0.0601 -8.071 -2.880 -2.692 0.7368 0.3056 -0.6031 5 C(13) Bbb -0.0462 -6.206 -2.214 -2.070 0.5119 0.3306 0.7929 Bcc 0.1064 14.277 5.094 4.762 -0.4417 0.8929 -0.0871 Baa -0.4751 -18.323 -6.538 -6.112 0.8718 0.4502 0.1929 6 N(14) Bbb -0.4699 -18.125 -6.467 -6.046 -0.2120 -0.0083 0.9772 Bcc 0.9450 36.448 13.006 12.158 -0.4416 0.8929 -0.0882 Baa -0.0365 -19.489 -6.954 -6.501 0.8731 0.4501 0.1875 7 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.4419 0.8929 -0.0860 Bcc 0.0372 19.833 7.077 6.616 -0.2061 -0.0078 0.9785 Baa -0.0075 -3.998 -1.427 -1.334 -0.5303 -0.1798 0.8285 8 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 -0.4406 0.8934 -0.0882 Bcc 0.0133 7.100 2.534 2.368 0.7243 0.4118 0.5530 Baa -0.0045 -2.416 -0.862 -0.806 -0.4417 0.8929 -0.0878 9 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.0888 0.1409 0.9860 Bcc 0.0072 3.834 1.368 1.279 0.8928 0.4277 -0.1415 Baa -0.0045 -2.412 -0.861 -0.804 -0.4408 0.8932 -0.0891 10 H(1) Bbb -0.0025 -1.356 -0.484 -0.452 -0.4762 -0.1485 0.8667 Bcc 0.0071 3.767 1.344 1.257 0.7609 0.4245 0.4908 Baa -0.0075 -3.992 -1.424 -1.332 0.1484 0.1650 0.9751 11 H(1) Bbb -0.0058 -3.089 -1.102 -1.030 -0.4411 0.8935 -0.0840 Bcc 0.0133 7.080 2.526 2.362 0.8851 0.4177 -0.2053 Baa -0.0056 -2.992 -1.067 -0.998 0.8687 0.4595 0.1853 12 H(1) Bbb -0.0054 -2.879 -1.027 -0.960 -0.4939 0.7734 0.3975 Bcc 0.0110 5.871 2.095 1.958 0.0394 -0.4368 0.8987 Baa -0.0024 -1.266 -0.452 -0.422 0.8633 0.4682 0.1883 13 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 -0.5021 0.7590 0.4144 Bcc 0.0047 2.496 0.891 0.833 0.0511 -0.4523 0.8904 Baa -0.0056 -3.002 -1.071 -1.001 0.8688 0.4562 0.1923 14 H(1) Bbb -0.0054 -2.892 -1.032 -0.965 -0.2844 0.7778 -0.5604 Bcc 0.0110 5.894 2.103 1.966 -0.4053 0.4322 0.8055 Baa -0.0024 -1.266 -0.452 -0.422 0.8651 0.4656 0.1866 15 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 -0.2862 0.7637 -0.5787 Bcc 0.0047 2.496 0.891 0.833 -0.4119 0.4472 0.7939 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:38:31 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.16701618D+00-1.01919824D-02 5.27957587D-01 Polarizability= 6.45961235D+01 1.29749976D+01 4.29457221D+01 -7.91874623D+00 2.41435176D+00 1.00596944D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454464 0.000189606 -0.000145983 2 6 -0.000363436 -0.000271243 -0.000288542 3 6 0.000074976 0.000006742 0.000676876 4 6 0.000301154 0.000119596 0.000030281 5 6 -0.000516200 -0.000382082 -0.000517376 6 7 -0.000137894 0.000039415 0.001937790 7 1 -0.000133395 0.000026137 0.000494400 8 1 0.000246056 0.000148392 0.000105426 9 1 -0.000191874 -0.000071971 -0.000073606 10 1 0.000312552 0.000198645 0.000151130 11 1 -0.000129426 -0.000029190 -0.000074446 12 1 -0.000049867 0.000176121 -0.001048722 13 1 0.000024765 -0.000089755 0.000811197 14 1 0.000341703 -0.000112663 -0.000881631 15 1 -0.000233575 0.000052248 0.000712932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937790 RMS 0.000457958 Leave Link 716 at Sun Jun 1 21:38:32 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 21:38:33 2008, MaxMem= 62914560 cpu: 0.0 (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 24 alpha electrons 23 beta electrons nuclear repulsion energy 225.2460362769 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 21:38:35 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= 1173 LenP2D= 5978. 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 21:38:37 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.2279291298 hartrees. Leave Link 303 at Sun Jun 1 21:38:38 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. of initial guess= 0.7611 Leave Link 401 at Sun Jun 1 21:38:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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 and R2 integrals in memory in canonical form, NReq= 8764026. IEnd= 161525 IEndB= 161525 NGot= 62914560 MDV= 55865906 LenX= 55865906 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= -250.562104595143 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.562104595143 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.233 Goal= None Shift= 0.000 GapD= 0.086 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.23D-04 MaxDP=1.19D-02 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: E= -250.562174921512 Delta-E= -0.000070326369 Rises=F Damp=T DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.562174921512 IErMin= 2 ErrMin= 6.13D-04 ErrMax= 6.13D-04 EMaxC= 1.00D-01 BMatC= 9.32D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 Coeff-Com: 0.289D+00 0.711D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.288D+00 0.712D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.42D-03 DE=-7.03D-05 OVMax= 8.91D-03 Cycle 3 Pass 1 IDiag 1: E= -250.562274913928 Delta-E= -0.000099992416 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.562274913928 IErMin= 3 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 9.32D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: -0.397D-01 0.409D+00 0.630D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.395D-01 0.407D+00 0.632D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=1.11D-03 DE=-1.00D-04 OVMax= 1.24D-03 Cycle 4 Pass 1 IDiag 1: E= -250.562285546376 Delta-E= -0.000010632448 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.562285546376 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 4.20D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.223D-01 0.161D+00 0.287D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.223D-01 0.161D+00 0.286D+00 0.575D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.96D-04 DE=-1.06D-05 OVMax= 4.65D-04 Cycle 5 Pass 1 IDiag 1: E= -250.562286290819 Delta-E= -0.000000744443 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.562286290819 IErMin= 5 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.194D-01-0.102D-01 0.326D+00 0.702D+00 Coeff: 0.187D-02-0.194D-01-0.102D-01 0.326D+00 0.702D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=2.49D-04 DE=-7.44D-07 OVMax= 4.51D-04 Cycle 6 Pass 1 IDiag 1: E= -250.562286628097 Delta-E= -0.000000337279 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.562286628097 IErMin= 6 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 5.28D-08 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-02-0.154D-01-0.143D-01-0.193D+00-0.247D+00 0.146D+01 Coeff: 0.619D-02-0.154D-01-0.143D-01-0.193D+00-0.247D+00 0.146D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=1.79D-04 DE=-3.37D-07 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: E= -250.562286719451 Delta-E= -0.000000091354 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.562286719451 IErMin= 7 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 5.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.509D-02-0.411D-02-0.162D+00-0.256D+00 0.678D+00 Coeff-Com: 0.745D+00 Coeff: 0.316D-02-0.509D-02-0.411D-02-0.162D+00-0.256D+00 0.678D+00 Coeff: 0.745D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.30D-05 DE=-9.14D-08 OVMax= 1.74D-04 Cycle 8 Pass 1 IDiag 1: E= -250.562286733647 Delta-E= -0.000000014196 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.562286733647 IErMin= 8 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-04 0.956D-03 0.152D-02-0.335D-01-0.639D-01-0.416D-01 Coeff-Com: 0.372D+00 0.765D+00 Coeff: 0.688D-04 0.956D-03 0.152D-02-0.335D-01-0.639D-01-0.416D-01 Coeff: 0.372D+00 0.765D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.47D-05 DE=-1.42D-08 OVMax= 5.64D-05 Cycle 9 Pass 1 IDiag 1: E= -250.562286735585 Delta-E= -0.000000001938 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.562286735585 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.765D-03 0.822D-03-0.528D-02-0.133D-01-0.534D-01 Coeff-Com: 0.117D+00 0.336D+00 0.618D+00 Coeff: -0.192D-03 0.765D-03 0.822D-03-0.528D-02-0.133D-01-0.534D-01 Coeff: 0.117D+00 0.336D+00 0.618D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=4.27D-06 DE=-1.94D-09 OVMax= 5.70D-06 Cycle 10 Pass 1 IDiag 1: E= -250.562286735656 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.562286735656 IErMin=10 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.312D-03 0.650D-04 0.428D-02 0.610D-02-0.152D-01 Coeff-Com: -0.198D-01 0.165D-01 0.260D+00 0.748D+00 Coeff: -0.156D-03 0.312D-03 0.650D-04 0.428D-02 0.610D-02-0.152D-01 Coeff: -0.198D-01 0.165D-01 0.260D+00 0.748D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.41D-06 DE=-7.09D-11 OVMax= 7.38D-06 Cycle 11 Pass 1 IDiag 1: E= -250.562286735680 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.562286735680 IErMin=11 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-04 0.513D-05-0.197D-03 0.212D-02 0.376D-02 0.674D-02 Coeff-Com: -0.290D-01-0.514D-01-0.493D-01 0.289D+00 0.828D+00 Coeff: -0.374D-04 0.513D-05-0.197D-03 0.212D-02 0.376D-02 0.674D-02 Coeff: -0.290D-01-0.514D-01-0.493D-01 0.289D+00 0.828D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.79D-06 DE=-2.39D-11 OVMax= 5.80D-06 Cycle 12 Pass 1 IDiag 1: E= -250.562286735689 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.562286735689 IErMin=12 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 8.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.875D-04-0.102D-03-0.169D-03 0.108D-03 0.693D-02 Coeff-Com: -0.804D-02-0.234D-01-0.972D-01-0.263D-01 0.287D+00 0.861D+00 Coeff: 0.268D-04-0.875D-04-0.102D-03-0.169D-03 0.108D-03 0.693D-02 Coeff: -0.804D-02-0.234D-01-0.972D-01-0.263D-01 0.287D+00 0.861D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=1.18D-06 DE=-9.21D-12 OVMax= 4.81D-06 Cycle 13 Pass 1 IDiag 1: E= -250.562286735695 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -250.562286735695 IErMin=13 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 8.85D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.209D-04 0.134D-03-0.106D-02-0.183D-02-0.359D-02 Coeff-Com: 0.135D-01 0.281D-01 0.949D-02-0.949D-01-0.456D+00 0.658D-01 Coeff-Com: 0.144D+01 Coeff: 0.322D-04-0.209D-04 0.134D-03-0.106D-02-0.183D-02-0.359D-02 Coeff: 0.135D-01 0.281D-01 0.949D-02-0.949D-01-0.456D+00 0.658D-01 Coeff: 0.144D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=1.52D-06 DE=-6.54D-12 OVMax= 6.22D-06 Cycle 14 Pass 1 IDiag 1: E= -250.562286735698 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -250.562286735698 IErMin=14 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 8.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-05 0.268D-04 0.183D-04 0.962D-04-0.300D-04-0.180D-02 Coeff-Com: 0.147D-02 0.660D-02 0.187D-01 0.156D-01-0.926D-01-0.227D+00 Coeff-Com: -0.412D-02 0.128D+01 Coeff: -0.957D-05 0.268D-04 0.183D-04 0.962D-04-0.300D-04-0.180D-02 Coeff: 0.147D-02 0.660D-02 0.187D-01 0.156D-01-0.926D-01-0.227D+00 Coeff: -0.412D-02 0.128D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=6.53D-07 DE=-2.16D-12 OVMax= 3.00D-06 Cycle 15 Pass 1 IDiag 1: E= -250.562286735698 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -250.562286735698 IErMin=15 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 8.43D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04 0.204D-04-0.208D-04 0.302D-03 0.392D-03-0.213D-03 Coeff-Com: -0.233D-02-0.214D-02 0.753D-02 0.334D-01 0.461D-01-0.134D+00 Coeff-Com: -0.276D+00 0.805D+00 0.523D+00 Coeff: -0.132D-04 0.204D-04-0.208D-04 0.302D-03 0.392D-03-0.213D-03 Coeff: -0.233D-02-0.214D-02 0.753D-02 0.334D-01 0.461D-01-0.134D+00 Coeff: -0.276D+00 0.805D+00 0.523D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.230 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.08D-07 DE=-6.25D-13 OVMax= 2.93D-07 SCF Done: E(UB+HF-LYP) = -250.562286736 A.U. after 15 cycles Convg = 0.5877D-08 -V/T = 2.0065 S**2 = 0.7614 KE= 2.489546639593D+02 PE=-1.040602177647D+03 EE= 3.158572978218D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7501 Leave Link 502 at Sun Jun 1 21:39:10 2008, MaxMem= 62914560 cpu: 57.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 23 NVA= 48 NVB= 49 **** Warning!!: The smallest alpha delta epsilon is 0.85663770D-01 Leave Link 801 at Sun Jun 1 21:39:11 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= 1173 LenP2D= 5978. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 1 21:39:13 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 21:39:18 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 21:40:33 2008, MaxMem= 62914560 cpu: 147.7 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 7712796. 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.648348D+02 2 0.127471D+02 0.434408D+02 3 -0.832441D+01 0.230921D+01 0.102801D+03 Isotropic polarizability for W= 0.000000 70.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 1 21:40:50 2008, MaxMem= 62914560 cpu: 32.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.10476 -10.01857 -10.01796 -10.00318 -10.00247 Alpha occ. eigenvalues -- -9.98525 -0.70785 -0.58187 -0.55558 -0.43012 Alpha occ. eigenvalues -- -0.41119 -0.32122 -0.27894 -0.27405 -0.26617 Alpha occ. eigenvalues -- -0.25822 -0.23040 -0.19832 -0.18317 -0.15188 Alpha occ. eigenvalues -- -0.08288 -0.07092 -0.05524 0.09926 Alpha virt. eigenvalues -- 0.18492 0.26851 0.29550 0.30625 0.31654 Alpha virt. eigenvalues -- 0.32227 0.32779 0.34882 0.35107 0.41327 Alpha virt. eigenvalues -- 0.41848 0.43971 0.45164 0.48549 0.49278 Alpha virt. eigenvalues -- 0.52974 0.54652 0.54664 0.54994 0.60252 Alpha virt. eigenvalues -- 0.60771 0.60933 0.62216 0.66668 0.67352 Alpha virt. eigenvalues -- 0.71948 0.74680 0.79864 0.82273 0.83075 Alpha virt. eigenvalues -- 0.83705 0.85823 0.90167 0.98387 1.05238 Alpha virt. eigenvalues -- 1.07744 1.24193 1.24829 1.26866 1.27353 Alpha virt. eigenvalues -- 1.33170 1.36036 1.38528 1.43542 1.44429 Alpha virt. eigenvalues -- 1.54183 1.65406 1.89394 Beta occ. eigenvalues -- -14.09640 -10.01716 -10.01654 -10.00347 -10.00274 Beta occ. eigenvalues -- -9.97832 -0.69602 -0.57084 -0.55150 -0.41835 Beta occ. eigenvalues -- -0.40911 -0.31816 -0.27599 -0.27304 -0.26555 Beta occ. eigenvalues -- -0.25464 -0.22928 -0.19451 -0.16254 -0.14904 Beta occ. eigenvalues -- -0.05979 -0.04489 -0.04488 Beta virt. eigenvalues -- 0.18500 0.18842 0.27050 0.30125 0.32049 Beta virt. eigenvalues -- 0.32320 0.33067 0.33228 0.35114 0.35190 Beta virt. eigenvalues -- 0.41632 0.42166 0.43999 0.45417 0.49316 Beta virt. eigenvalues -- 0.49350 0.53398 0.55295 0.55394 0.56024 Beta virt. eigenvalues -- 0.60517 0.61045 0.61266 0.63685 0.67328 Beta virt. eigenvalues -- 0.67574 0.72335 0.75120 0.79993 0.82432 Beta virt. eigenvalues -- 0.84179 0.84269 0.86145 0.90415 0.99807 Beta virt. eigenvalues -- 1.05578 1.08114 1.24944 1.25021 1.27076 Beta virt. eigenvalues -- 1.27682 1.33416 1.36033 1.38538 1.43702 Beta virt. eigenvalues -- 1.44500 1.54176 1.65668 1.90482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.503300 0.481832 -0.146936 -0.025244 -0.188528 0.415337 2 C 0.481832 5.254050 0.400899 -0.041180 -0.025226 -0.071213 3 C -0.146936 0.400899 5.556714 0.400436 -0.146393 -0.007046 4 C -0.025244 -0.041180 0.400436 5.248809 0.483684 -0.071092 5 C -0.188528 -0.025226 -0.146393 0.483684 5.498750 0.415150 6 N 0.415337 -0.071213 -0.007046 -0.071092 0.415150 6.573031 7 H 0.003313 -0.017920 0.307993 -0.017348 0.003329 -0.000087 8 H 0.318210 -0.051058 0.006422 -0.002622 0.010513 -0.038465 9 H -0.017425 0.280523 -0.008205 0.006576 0.001345 0.003189 10 H 0.001356 0.006560 -0.008623 0.282085 -0.017357 0.003176 11 H 0.010411 -0.002590 0.006435 -0.050545 0.319368 -0.038418 12 H 0.002751 0.000376 0.000038 0.000361 0.002575 0.029679 13 H -0.000437 -0.000031 -0.000010 -0.000031 -0.000472 -0.015305 14 H 0.002559 0.000359 0.000040 0.000363 0.002648 0.029322 15 H -0.000446 -0.000029 -0.000010 -0.000030 -0.000423 -0.015175 7 8 9 10 11 12 1 C 0.003313 0.318210 -0.017425 0.001356 0.010411 0.002751 2 C -0.017920 -0.051058 0.280523 0.006560 -0.002590 0.000376 3 C 0.307993 0.006422 -0.008205 -0.008623 0.006435 0.000038 4 C -0.017348 -0.002622 0.006576 0.282085 -0.050545 0.000361 5 C 0.003329 0.010513 0.001345 -0.017357 0.319368 0.002575 6 N -0.000087 -0.038465 0.003189 0.003176 -0.038418 0.029679 7 H 0.540787 -0.000101 -0.000088 -0.000108 -0.000100 0.000000 8 H -0.000101 0.596473 0.004973 0.000002 -0.000003 -0.000728 9 H -0.000088 0.004973 0.573100 -0.000091 0.000002 -0.000002 10 H -0.000108 0.000002 -0.000091 0.569143 0.004849 -0.000001 11 H -0.000100 -0.000003 0.000002 0.004849 0.592049 -0.000693 12 H 0.000000 -0.000728 -0.000002 -0.000001 -0.000693 0.484074 13 H 0.000000 0.000165 0.000000 0.000000 0.000153 0.361867 14 H 0.000000 -0.000686 -0.000002 -0.000002 -0.000715 0.001303 15 H 0.000000 0.000150 0.000000 0.000000 0.000162 -0.000375 13 14 15 1 C -0.000437 0.002559 -0.000446 2 C -0.000031 0.000359 -0.000029 3 C -0.000010 0.000040 -0.000010 4 C -0.000031 0.000363 -0.000030 5 C -0.000472 0.002648 -0.000423 6 N -0.015305 0.029322 -0.015175 7 H 0.000000 0.000000 0.000000 8 H 0.000165 -0.000686 0.000150 9 H 0.000000 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 11 H 0.000153 -0.000715 0.000162 12 H 0.361867 0.001303 -0.000375 13 H 0.818120 -0.000376 0.000136 14 H -0.000376 0.484895 0.362554 15 H 0.000136 0.362554 0.815621 Mulliken atomic charges: 1 1 C -0.360052 2 C -0.215352 3 C -0.361753 4 C -0.214222 5 C -0.358965 6 N -0.212083 7 H 0.180331 8 H 0.156755 9 H 0.156103 10 H 0.159010 11 H 0.159634 12 H 0.118775 13 H -0.163779 14 H 0.117736 15 H -0.162138 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.203297 2 C -0.059249 3 C -0.181423 4 C -0.055212 5 C -0.199331 6 N -0.301488 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= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.143291 0.076721 -0.042269 0.015599 0.016989 -0.115975 2 C 0.076721 0.037923 -0.153554 0.017805 0.015503 -0.022282 3 C -0.042269 -0.153554 0.900120 -0.154294 -0.042195 0.028023 4 C 0.015599 0.017805 -0.154294 0.040708 0.076530 -0.022434 5 C 0.016989 0.015503 -0.042195 0.076530 0.143898 -0.115692 6 N -0.115975 -0.022282 0.028023 -0.022434 -0.115692 0.625943 7 H 0.000085 -0.001568 -0.002319 -0.001586 0.000085 -0.000003 8 H 0.002550 -0.000316 0.000127 0.000052 -0.000107 0.000011 9 H -0.001419 0.002571 0.000007 0.000056 -0.000023 -0.000038 10 H -0.000023 0.000056 0.000005 0.002537 -0.001417 -0.000038 11 H -0.000107 0.000052 0.000125 -0.000336 0.002501 0.000014 12 H -0.001251 -0.000099 0.000050 -0.000096 -0.001204 0.004309 13 H 0.000609 0.000031 -0.000013 0.000029 0.000577 -0.002005 14 H -0.001225 -0.000099 0.000054 -0.000103 -0.001264 0.004419 15 H 0.000590 0.000031 -0.000014 0.000032 0.000617 -0.002053 7 8 9 10 11 12 1 C 0.000085 0.002550 -0.001419 -0.000023 -0.000107 -0.001251 2 C -0.001568 -0.000316 0.002571 0.000056 0.000052 -0.000099 3 C -0.002319 0.000127 0.000007 0.000005 0.000125 0.000050 4 C -0.001586 0.000052 0.000056 0.002537 -0.000336 -0.000096 5 C 0.000085 -0.000107 -0.000023 -0.001417 0.002501 -0.001204 6 N -0.000003 0.000011 -0.000038 -0.000038 0.000014 0.004309 7 H -0.032858 0.000003 0.000156 0.000155 0.000003 0.000000 8 H 0.000003 -0.011641 0.000117 0.000000 -0.000004 0.000045 9 H 0.000156 0.000117 -0.002636 0.000002 0.000000 0.000000 10 H 0.000155 0.000000 0.000002 -0.002711 0.000119 0.000000 11 H 0.000003 -0.000004 0.000000 0.000119 -0.011604 0.000043 12 H 0.000000 0.000045 0.000000 0.000000 0.000043 0.002698 13 H 0.000000 -0.000014 0.000000 0.000000 -0.000013 -0.003543 14 H 0.000000 0.000042 0.000000 0.000000 0.000044 -0.000360 15 H 0.000000 -0.000012 0.000000 0.000000 -0.000014 0.000184 13 14 15 1 C 0.000609 -0.001225 0.000590 2 C 0.000031 -0.000099 0.000031 3 C -0.000013 0.000054 -0.000014 4 C 0.000029 -0.000103 0.000032 5 C 0.000577 -0.001264 0.000617 6 N -0.002005 0.004419 -0.002053 7 H 0.000000 0.000000 0.000000 8 H -0.000014 0.000042 -0.000012 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H -0.000013 0.000044 -0.000014 12 H -0.003543 -0.000360 0.000184 13 H 0.006636 0.000183 -0.000104 14 H 0.000183 0.002734 -0.003623 15 H -0.000104 -0.003623 0.006816 Mulliken atomic spin densities: 1 1 C 0.094164 2 C -0.027226 3 C 0.533853 4 C -0.025500 5 C 0.094797 6 N 0.382198 7 H -0.037847 8 H -0.009147 9 H -0.001207 10 H -0.001315 11 H -0.009175 12 H 0.000777 13 H 0.002375 14 H 0.000802 15 H 0.002449 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.071168 2 C 0.044417 3 C -0.473172 4 C 0.043480 5 C 0.072676 6 N -0.726130 7 H 0.014616 8 H -0.027992 9 H -0.023112 10 H -0.020382 11 H -0.025360 12 H 0.267011 13 H -0.242144 14 H 0.264454 15 H -0.239529 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043176 2 C 0.021305 3 C -0.458556 4 C 0.023098 5 C 0.047316 6 N -0.676338 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= -1.00000 Electronic spatial extent (au): = 1132.7847 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1277 Y= -0.0032 Z= 2.3185 Tot= 8.4519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3481 YY= -48.0897 ZZ= -58.1168 XY= 2.7637 XZ= 6.7493 YZ= 0.6710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4966 YY= 6.7618 ZZ= -3.2653 XY= 2.7637 XZ= 6.7493 YZ= 0.6710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.7802 YYY= 0.0052 ZZZ= 23.7676 XYY= -77.0235 XXY= 9.9607 XXZ= 13.9559 XZZ= -99.4281 YZZ= -1.2511 YYZ= 0.0425 XYZ= -1.1372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.3492 YYYY= -175.9482 ZZZZ= -745.3839 XXXY= -0.0469 XXXZ= 64.0021 YYYX= -40.5758 YYYZ= -6.7547 ZZZX= 98.0112 ZZZY= 5.6173 XXYY= -201.1962 XXZZ= -331.1684 YYZZ= -161.3981 XXYZ= -13.1690 YYXZ= 18.3311 ZZXY= 2.1483 N-N= 2.252279291298D+02 E-N=-1.040602178167D+03 KE= 2.489546639593D+02 Exact polarizability: 64.835 12.747 43.441 -8.324 2.309 102.801 Approx polarizability: 92.537 22.238 55.593 -14.144 4.029 157.181 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00642 7.22233 2.57711 2.40911 2 C(13) -0.01484 -16.68308 -5.95294 -5.56488 3 C(13) 0.06911 77.69644 27.72402 25.91674 4 C(13) -0.01462 -16.43008 -5.86266 -5.48049 5 C(13) 0.00652 7.32938 2.61531 2.44482 6 N(14) 0.09394 30.35145 10.83015 10.12416 7 H(1) -0.00824 -36.81392 -13.13612 -12.27980 8 H(1) -0.00232 -10.38305 -3.70493 -3.46341 9 H(1) -0.00030 -1.32544 -0.47295 -0.44212 10 H(1) -0.00032 -1.43506 -0.51206 -0.47868 11 H(1) -0.00234 -10.44973 -3.72872 -3.48565 12 H(1) -0.00003 -0.14452 -0.05157 -0.04821 13 H(1) 0.00058 2.57496 0.91881 0.85892 14 H(1) -0.00004 -0.18103 -0.06460 -0.06039 15 H(1) 0.00060 2.67089 0.95304 0.89091 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.022749 0.087144 -0.064396 2 Atom -0.003699 0.003708 -0.000009 3 Atom -0.118214 0.380427 -0.262212 4 Atom -0.001724 0.004897 -0.003173 5 Atom -0.027585 0.087634 -0.060049 6 Atom -0.196043 0.650335 -0.454292 7 Atom -0.026508 -0.008214 0.034722 8 Atom 0.003865 -0.002466 -0.001399 9 Atom 0.004023 -0.002571 -0.001452 10 Atom 0.002440 -0.002592 0.000151 11 Atom 0.009883 -0.002358 -0.007525 12 Atom -0.005586 -0.002356 0.007942 13 Atom -0.002376 -0.000906 0.003282 14 Atom -0.002903 -0.002425 0.005328 15 Atom -0.001190 -0.000936 0.002125 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.072576 0.002350 -0.017327 2 Atom -0.004451 0.002241 0.000582 3 Atom -0.326932 0.029250 -0.064409 4 Atom -0.004968 -0.002866 -0.002365 5 Atom -0.074547 0.012977 -0.011744 6 Atom -0.554726 0.053012 -0.109584 7 Atom -0.013955 -0.013668 -0.003275 8 Atom 0.005649 0.009344 0.005034 9 Atom 0.004193 -0.000887 -0.000130 10 Atom 0.003773 0.002766 0.001838 11 Atom 0.007334 -0.004288 -0.002284 12 Atom -0.000359 0.000565 -0.006526 13 Atom -0.000193 0.000321 -0.002871 14 Atom -0.002987 -0.005469 0.005796 15 Atom -0.001337 -0.002333 0.002525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0689 -9.251 -3.301 -3.086 0.3999 0.2827 0.8718 1 C(13) Bbb -0.0557 -7.480 -2.669 -2.495 0.8034 0.3496 -0.4819 Bcc 0.1247 16.731 5.970 5.581 -0.4411 0.8932 -0.0873 Baa -0.0066 -0.882 -0.315 -0.294 0.8600 0.3908 -0.3282 2 C(13) Bbb 0.0007 0.100 0.036 0.034 0.2634 0.2109 0.9414 Bcc 0.0058 0.782 0.279 0.261 -0.4371 0.8960 -0.0784 Baa -0.2805 -37.640 -13.431 -12.556 0.8726 0.4501 0.1896 3 C(13) Bbb -0.2679 -35.953 -12.829 -11.993 -0.2084 -0.0080 0.9780 Bcc 0.5484 73.593 26.260 24.548 -0.4417 0.8929 -0.0869 Baa -0.0075 -1.005 -0.358 -0.335 0.6560 0.3869 0.6481 4 C(13) Bbb -0.0001 -0.017 -0.006 -0.006 -0.6058 -0.2423 0.7578 Bcc 0.0076 1.021 0.364 0.341 -0.4502 0.8897 -0.0755 Baa -0.0694 -9.316 -3.324 -3.107 0.7203 0.2950 -0.6278 5 C(13) Bbb -0.0562 -7.547 -2.693 -2.517 0.5348 0.3402 0.7735 Bcc 0.1257 16.863 6.017 5.625 -0.4417 0.8929 -0.0873 Baa -0.4708 -18.157 -6.479 -6.056 0.8739 0.4503 0.1832 6 N(14) Bbb -0.4647 -17.924 -6.396 -5.979 -0.2029 -0.0047 0.9792 Bcc 0.9355 36.081 12.875 12.035 -0.4418 0.8929 -0.0873 Baa -0.0366 -19.552 -6.977 -6.522 0.8730 0.4501 0.1879 7 H(1) Bbb -0.0010 -0.529 -0.189 -0.177 -0.4417 0.8929 -0.0871 Bcc 0.0376 20.081 7.165 6.698 -0.2070 -0.0069 0.9783 Baa -0.0086 -4.582 -1.635 -1.528 -0.5351 -0.1843 0.8245 8 H(1) Bbb -0.0057 -3.064 -1.093 -1.022 -0.4411 0.8933 -0.0866 Bcc 0.0143 7.646 2.728 2.550 0.7205 0.4100 0.5592 Baa -0.0046 -2.471 -0.882 -0.824 -0.4415 0.8931 -0.0866 9 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 0.0624 0.1268 0.9900 Bcc 0.0062 3.285 1.172 1.096 0.8951 0.4317 -0.1117 Baa -0.0046 -2.475 -0.883 -0.826 -0.4417 0.8929 -0.0876 10 H(1) Bbb -0.0016 -0.862 -0.307 -0.287 -0.4632 -0.1434 0.8746 Bcc 0.0063 3.336 1.190 1.113 0.7683 0.4269 0.4769 Baa -0.0086 -4.599 -1.641 -1.534 0.1583 0.1695 0.9727 11 H(1) Bbb -0.0058 -3.078 -1.098 -1.027 -0.4415 0.8933 -0.0838 Bcc 0.0144 7.677 2.740 2.561 0.8832 0.4162 -0.2162 Baa -0.0057 -3.018 -1.077 -1.007 0.8713 0.4556 0.1825 12 H(1) Bbb -0.0055 -2.922 -1.043 -0.975 -0.4891 0.7761 0.3980 Bcc 0.0111 5.940 2.119 1.981 0.0397 -0.4360 0.8990 Baa -0.0024 -1.286 -0.459 -0.429 0.8648 0.4662 0.1864 13 H(1) Bbb -0.0024 -1.254 -0.447 -0.418 -0.4994 0.7600 0.4159 Bcc 0.0048 2.540 0.906 0.847 0.0522 -0.4528 0.8901 Baa -0.0057 -3.029 -1.081 -1.010 0.8667 0.4623 0.1872 14 H(1) Bbb -0.0055 -2.937 -1.048 -0.980 -0.2917 0.7743 -0.5616 Bcc 0.0112 5.966 2.129 1.990 -0.4046 0.4321 0.8060 Baa -0.0024 -1.286 -0.459 -0.429 0.8620 0.4742 0.1794 15 H(1) Bbb -0.0024 -1.254 -0.448 -0.418 -0.2959 0.7578 -0.5816 Bcc 0.0048 2.541 0.907 0.847 -0.4117 0.4482 0.7935 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 1 21:40:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-3.19769354D+00-1.25054876D-03 9.12156503D-01 Polarizability= 6.48348137D+01 1.27471145D+01 4.34408435D+01 -8.32440667D+00 2.30921073D+00 1.02800873D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469955 -0.000148872 0.000124207 2 6 0.000390640 0.000244810 0.000299854 3 6 -0.000092125 -0.000018971 -0.000633332 4 6 -0.000290455 -0.000097211 -0.000046241 5 6 0.000522691 0.000328388 0.000456435 6 7 0.000123984 -0.000025729 -0.001782176 7 1 0.000135617 -0.000024440 -0.000469921 8 1 -0.000248457 -0.000173114 -0.000110524 9 1 0.000187786 0.000067830 0.000082249 10 1 -0.000295401 -0.000193539 -0.000135136 11 1 0.000130687 0.000059083 0.000093836 12 1 0.000099050 -0.000721543 0.000734020 13 1 -0.000078368 0.000505731 -0.000596836 14 1 -0.000339063 0.000669993 0.000575326 15 1 0.000223370 -0.000472417 -0.000481488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782176 RMS 0.000434567 Leave Link 716 at Sun Jun 1 21:40:53 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= 3 EMax= 3.46D-04 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 1.81D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 2.72D-02 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 5.53D-01 Final packed hyperpolarizability: K= 1 block: 1 1 0.313134D+02 K= 2 block: 1 2 1 -0.267583D+02 2 0.277401D+02 0.108812D+01 K= 3 block: 1 2 3 1 -0.630720D+02 2 0.601091D+02 -0.130635D+03 3 0.107228D+03 0.277291D+02 -0.583134D+03 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 39 EMax= 2.15D-02 Leave Link 106 at Sun Jun 1 21:40:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-3.18216362D+00-5.67187930D-03 7.19017934D-01 Polarizability= 6.47045418D+01 1.28699561D+01 4.31697971D+01 -8.11222143D+00 2.36777616D+00 1.01627417D+02 HyperPolar = 3.13134283D+01-2.67582796D+01 2.77401158D+01 1.08811597D+00-6.30720214D+01 6.01091139D+01 -1.30634738D+02 1.07228150D+02 2.77291393D+01 -5.83134497D+02 Full mass-weighted force constant matrix: Low frequencies --- -19.9736 -9.3031 -0.0010 0.0002 0.0005 5.0520 Low frequencies --- 42.1484 56.0755 71.5867 Diagonal vibrational polarizability: 14.0660389 29.7692956 18.3776153 Diagonal vibrational hyperpolarizability: -121.5956810 5.0647229 289.0562659 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 -- 42.0634 56.0188 71.5567 Red. masses -- 1.4907 1.0957 1.2675 Frc consts -- 0.0016 0.0020 0.0038 IR Inten -- 0.0443 0.0016 0.8661 Raman Activ -- 0.6916 9.0230 9.4656 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.02 0.04 -0.01 0.06 0.02 -0.04 2 6 0.02 -0.03 0.00 -0.02 0.04 -0.01 0.01 0.00 -0.05 3 6 0.05 -0.09 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 4 6 0.02 -0.03 0.00 0.02 -0.04 0.01 -0.01 0.00 0.05 5 6 -0.03 0.07 -0.01 0.02 -0.04 0.01 0.03 0.02 0.05 6 7 -0.06 0.11 -0.01 0.00 0.00 0.00 0.07 0.04 0.02 7 1 0.08 -0.17 0.02 0.00 0.00 0.00 -0.07 -0.03 -0.01 8 1 -0.06 0.11 -0.01 -0.03 0.07 -0.01 0.08 0.03 -0.07 9 1 0.03 -0.06 0.01 -0.04 0.08 -0.01 0.00 -0.01 -0.09 10 1 0.03 -0.07 0.01 0.03 -0.07 0.01 -0.04 -0.01 0.08 11 1 -0.05 0.11 -0.01 0.04 -0.07 0.01 0.05 0.04 0.09 12 1 0.16 -0.25 -0.23 -0.35 -0.18 -0.07 -0.30 -0.16 -0.06 13 1 0.24 -0.38 -0.32 -0.52 -0.27 -0.10 -0.48 -0.25 -0.09 14 1 0.08 -0.24 0.28 0.32 0.18 0.06 -0.33 -0.17 -0.08 15 1 0.12 -0.36 0.39 0.47 0.27 0.09 -0.52 -0.28 -0.12 4 5 6 A A A Frequencies -- 97.3202 211.3524 222.6392 Red. masses -- 1.0257 1.0551 1.0343 Frc consts -- 0.0057 0.0278 0.0302 IR Inten -- 0.0664 5.4112 20.9257 Raman Activ -- 10.1173 3.5700 1.3569 Depolar (P) -- 0.7394 0.7499 0.2705 Depolar (U) -- 0.8502 0.8571 0.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 0.02 -0.03 0.00 0.01 0.00 -0.02 4 6 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 5 6 0.00 0.00 0.02 -0.02 0.03 0.00 0.01 0.00 -0.02 6 7 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.02 0.03 -0.05 0.01 0.01 0.00 -0.02 8 1 0.00 0.00 0.02 -0.04 0.07 -0.01 0.00 0.00 -0.02 9 1 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 10 1 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.02 -0.04 0.07 -0.01 0.00 0.00 -0.02 12 1 0.20 -0.27 -0.23 0.05 -0.26 0.42 0.07 -0.30 0.41 13 1 0.28 -0.39 -0.31 0.03 -0.22 0.43 0.08 -0.29 0.40 14 1 -0.08 0.27 -0.29 0.22 -0.26 -0.37 -0.23 0.29 0.33 15 1 -0.12 0.39 -0.40 0.21 -0.23 -0.39 -0.23 0.29 0.32 7 8 9 A A A Frequencies -- 283.9149 428.5564 456.3193 Red. masses -- 3.1769 2.9291 1.1550 Frc consts -- 0.1509 0.3170 0.1417 IR Inten -- 42.0892 0.0005 85.7693 Raman Activ -- 1.5779 0.0354 16.2172 Depolar (P) -- 0.7499 0.7475 0.7500 Depolar (U) -- 0.8571 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.01 -0.09 0.18 -0.02 0.00 0.00 0.00 2 6 0.05 -0.10 0.01 0.09 -0.19 0.02 0.00 -0.01 0.00 3 6 -0.11 0.23 -0.02 0.00 0.00 0.00 0.05 -0.10 0.01 4 6 0.05 -0.10 0.01 -0.09 0.19 -0.02 0.00 -0.01 0.00 5 6 0.04 -0.09 0.01 0.09 -0.18 0.02 0.00 0.00 0.00 6 7 -0.12 0.24 -0.02 0.00 0.00 0.00 -0.01 0.03 0.00 7 1 -0.11 0.22 -0.02 0.00 0.00 0.00 -0.44 0.88 -0.09 8 1 0.17 -0.34 0.03 -0.22 0.45 -0.04 0.00 -0.01 0.00 9 1 0.19 -0.38 0.04 0.17 -0.35 0.03 -0.03 0.07 -0.01 10 1 0.19 -0.38 0.04 -0.17 0.35 -0.03 -0.03 0.07 -0.01 11 1 0.17 -0.34 0.03 0.22 -0.45 0.04 0.00 -0.01 0.00 12 1 0.00 -0.06 0.15 0.02 0.01 0.00 0.00 0.00 0.01 13 1 0.04 -0.11 0.11 -0.02 -0.01 0.00 0.00 -0.01 0.00 14 1 0.06 -0.06 -0.14 -0.02 -0.01 -0.01 0.00 0.00 -0.01 15 1 0.08 -0.11 -0.08 0.02 0.01 0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 574.7989 647.7842 650.2651 Red. masses -- 7.1086 1.8544 5.7316 Frc consts -- 1.3838 0.4585 1.4279 IR Inten -- 3.5952 1.7196 0.1756 Raman Activ -- 6.1386 8.2585 26.7981 Depolar (P) -- 0.7442 0.7498 0.7500 Depolar (U) -- 0.8533 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.10 0.02 0.05 -0.09 0.02 0.15 0.11 0.25 2 6 0.22 0.11 0.08 -0.06 0.11 -0.01 -0.25 -0.12 0.16 3 6 -0.08 0.00 0.37 0.05 -0.11 0.01 -0.11 -0.05 -0.02 4 6 -0.23 -0.12 -0.01 -0.06 0.11 -0.02 -0.16 -0.11 -0.25 5 6 -0.19 -0.10 -0.06 0.05 -0.09 0.00 0.24 0.11 -0.17 6 7 0.08 0.00 -0.38 -0.04 0.08 -0.01 0.10 0.04 0.02 7 1 -0.08 0.00 0.36 0.10 -0.17 0.02 0.26 0.15 0.06 8 1 -0.02 0.02 0.27 0.12 -0.22 0.03 0.22 0.14 0.16 9 1 0.14 0.05 -0.22 -0.06 0.10 -0.01 -0.29 -0.16 -0.06 10 1 -0.04 -0.05 -0.27 -0.06 0.10 -0.01 -0.29 -0.16 -0.07 11 1 -0.09 -0.02 0.25 0.12 -0.22 0.02 0.26 0.14 -0.06 12 1 0.05 -0.10 0.00 -0.23 0.32 0.25 -0.09 -0.10 -0.05 13 1 -0.02 0.02 0.09 0.17 -0.26 -0.16 0.06 0.07 0.03 14 1 -0.05 0.11 -0.02 -0.11 0.35 -0.34 -0.11 -0.10 0.01 15 1 -0.01 -0.02 0.09 0.10 -0.28 0.23 0.07 0.08 -0.01 13 14 15 A A A Frequencies -- 661.8539 673.3148 689.4375 Red. masses -- 1.4410 1.0122 1.0098 Frc consts -- 0.3719 0.2704 0.2828 IR Inten -- 36.9829 16.5662 0.7850 Raman Activ -- 2.3133 132.7714 32.3846 Depolar (P) -- 0.7474 0.7257 0.7494 Depolar (U) -- 0.8554 0.8410 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.04 -0.08 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.07 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.04 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 7 0.04 -0.07 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.05 0.11 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.10 0.20 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.10 0.20 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.34 0.25 0.29 -0.43 -0.31 0.42 0.22 0.08 13 1 0.17 -0.26 -0.17 -0.21 0.31 0.22 -0.29 -0.15 -0.05 14 1 -0.12 0.40 -0.37 -0.12 0.39 -0.36 -0.58 -0.31 -0.13 15 1 0.10 -0.30 0.26 0.09 -0.28 0.25 0.40 0.21 0.10 16 17 18 A A A Frequencies -- 694.1445 721.8182 781.3880 Red. masses -- 1.0331 1.4063 1.2605 Frc consts -- 0.2933 0.4317 0.4535 IR Inten -- 23.5338 65.5619 0.0014 Raman Activ -- 84.3847 4.6653 0.4206 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.05 0.09 -0.01 0.04 -0.08 0.01 2 6 -0.01 0.00 0.02 -0.02 0.04 0.00 0.03 -0.06 0.01 3 6 -0.01 -0.01 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 -0.02 0.04 0.00 -0.03 0.06 -0.01 5 6 -0.01 0.00 -0.02 -0.05 0.10 -0.01 -0.04 0.08 -0.01 6 7 0.01 0.01 0.00 0.04 -0.07 0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.21 -0.43 0.04 -0.22 0.44 -0.04 9 1 -0.01 0.00 0.03 0.22 -0.44 0.04 -0.22 0.44 -0.04 10 1 0.00 0.00 -0.03 0.22 -0.44 0.04 0.22 -0.44 0.04 11 1 0.00 0.00 -0.01 0.22 -0.44 0.04 0.22 -0.44 0.04 12 1 0.59 0.31 0.12 -0.02 0.03 0.02 0.00 0.00 0.00 13 1 -0.40 -0.21 -0.08 0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 0.41 0.22 0.09 -0.01 0.03 -0.02 0.00 0.00 0.00 15 1 -0.28 -0.15 -0.07 0.00 -0.02 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 856.6503 901.5227 903.9029 Red. masses -- 4.5723 1.2130 3.7907 Frc consts -- 1.9769 0.5808 1.8248 IR Inten -- 4.6057 0.9239 96.8779 Raman Activ -- 55.1170 1.2043 23.5087 Depolar (P) -- 0.7500 0.6047 0.1398 Depolar (U) -- 0.8571 0.7537 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 -0.04 0.02 -0.06 0.01 0.17 0.07 -0.02 2 6 -0.06 -0.05 -0.14 -0.03 0.06 0.00 0.07 0.04 -0.12 3 6 0.21 0.11 0.04 0.01 -0.01 0.00 -0.02 0.00 0.09 4 6 -0.12 -0.05 0.10 -0.03 0.07 0.00 -0.03 -0.01 -0.15 5 6 0.14 0.08 0.10 0.04 -0.05 0.01 -0.14 -0.09 -0.08 6 7 -0.31 -0.16 -0.07 0.01 -0.01 -0.02 -0.07 0.00 0.33 7 1 0.44 0.23 0.09 -0.04 0.08 -0.01 -0.02 0.01 0.09 8 1 0.08 0.03 0.03 -0.22 0.40 -0.03 0.24 0.19 -0.13 9 1 -0.11 -0.08 -0.40 0.23 -0.45 0.07 0.03 -0.13 -0.50 10 1 -0.26 -0.10 0.33 0.22 -0.48 0.07 0.25 -0.02 -0.45 11 1 0.08 0.04 0.00 -0.20 0.43 -0.03 -0.23 -0.05 -0.23 12 1 0.13 0.07 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 0.13 0.07 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.08 -0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 916.6924 968.1721 1032.9304 Red. masses -- 1.3502 3.5012 5.7916 Frc consts -- 0.6685 1.9336 3.6408 IR Inten -- 0.0008 34.0793 0.9345 Raman Activ -- 0.5698 27.1800 13.5185 Depolar (P) -- 0.7500 0.1830 0.1181 Depolar (U) -- 0.8571 0.3093 0.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.01 0.02 0.02 0.09 0.24 0.14 0.22 2 6 -0.04 0.08 -0.01 0.22 0.11 0.02 -0.18 -0.09 0.03 3 6 0.00 0.00 0.00 0.06 0.00 -0.27 0.06 0.00 -0.28 4 6 0.04 -0.08 0.01 -0.21 -0.11 -0.07 0.15 0.09 0.10 5 6 -0.04 0.07 -0.01 -0.05 -0.02 0.08 -0.31 -0.14 0.10 6 7 0.00 0.00 0.00 -0.02 0.00 0.08 0.03 0.00 -0.14 7 1 0.00 0.00 0.00 0.06 0.00 -0.29 0.06 0.00 -0.28 8 1 -0.21 0.43 -0.04 -0.11 -0.03 0.26 0.22 0.13 0.24 9 1 0.23 -0.47 0.04 0.32 0.19 0.35 -0.22 -0.13 -0.22 10 1 -0.22 0.45 -0.04 -0.43 -0.19 0.19 0.29 0.13 -0.11 11 1 0.20 -0.41 0.04 0.00 0.03 0.28 -0.30 -0.14 0.13 12 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 14 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 15 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1041.1809 1211.2037 1221.8549 Red. masses -- 1.9747 1.1560 1.1667 Frc consts -- 1.2613 0.9992 1.0262 IR Inten -- 0.6543 6.1245 5.0590 Raman Activ -- 0.0066 21.4033 15.8595 Depolar (P) -- 0.7405 0.7500 0.7398 Depolar (U) -- 0.8509 0.8571 0.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.11 -0.05 -0.02 0.01 0.06 0.03 -0.04 2 6 0.09 0.04 -0.02 0.03 0.01 0.00 -0.01 0.00 0.03 3 6 -0.13 -0.07 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.08 0.04 0.06 0.02 0.01 0.01 0.00 0.00 0.04 5 6 0.09 0.04 -0.08 -0.04 -0.02 -0.03 -0.04 -0.03 -0.06 6 7 -0.10 -0.05 -0.02 0.06 0.03 0.01 0.00 0.00 0.00 7 1 -0.64 -0.33 -0.14 0.46 0.24 0.10 -0.01 0.00 0.02 8 1 -0.14 -0.04 0.33 -0.20 -0.08 0.19 0.33 0.13 -0.34 9 1 0.05 0.00 -0.24 -0.09 -0.09 -0.50 0.09 0.09 0.49 10 1 -0.05 0.00 0.24 -0.28 -0.10 0.42 -0.27 -0.10 0.41 11 1 0.01 -0.03 -0.36 -0.11 -0.08 -0.26 -0.16 -0.12 -0.45 12 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1351.4508 1381.6834 1441.9774 Red. masses -- 1.7551 1.6338 1.4706 Frc consts -- 1.8886 1.8376 1.8016 IR Inten -- 42.1261 25.9507 4.1025 Raman Activ -- 2.2095 25.8166 4.4620 Depolar (P) -- 0.7500 0.7500 0.2727 Depolar (U) -- 0.8571 0.8571 0.4285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.07 0.00 0.00 -0.01 -0.07 -0.03 0.05 2 6 -0.03 -0.01 -0.01 0.06 0.04 0.10 0.05 0.03 0.08 3 6 0.17 0.09 0.04 -0.10 -0.05 -0.02 0.01 0.00 -0.06 4 6 -0.03 -0.01 0.00 0.10 0.04 -0.07 -0.08 -0.03 0.05 5 6 -0.04 -0.03 -0.09 -0.01 0.00 0.01 0.05 0.03 0.07 6 7 0.05 0.03 0.01 -0.08 -0.04 -0.02 0.01 0.00 -0.04 7 1 -0.58 -0.30 -0.12 0.17 0.09 0.04 0.02 0.00 -0.07 8 1 0.17 0.06 -0.21 0.39 0.15 -0.46 0.34 0.13 -0.42 9 1 -0.12 -0.10 -0.38 -0.02 -0.03 -0.26 -0.05 -0.06 -0.40 10 1 -0.26 -0.10 0.30 -0.12 -0.04 0.23 0.20 0.07 -0.34 11 1 0.07 0.06 0.27 0.17 0.14 0.58 -0.14 -0.12 -0.53 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 0.00 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 31 32 33 A A A Frequencies -- 1492.3946 1617.1362 3108.9900 Red. masses -- 3.2706 5.8890 1.0781 Frc consts -- 4.2919 9.0738 6.1398 IR Inten -- 24.3177 1.0348 0.0068 Raman Activ -- 0.2247 21.0228 94.5155 Depolar (P) -- 0.7499 0.1182 0.7500 Depolar (U) -- 0.8571 0.2115 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.21 0.11 0.03 -0.29 0.02 0.01 0.03 2 6 0.04 0.00 -0.22 -0.02 0.02 0.33 -0.03 -0.02 0.01 3 6 -0.05 -0.03 -0.01 0.03 0.00 -0.14 0.00 0.00 0.00 4 6 -0.05 0.00 0.22 -0.12 -0.03 0.31 -0.03 -0.02 -0.03 5 6 0.01 -0.02 -0.22 0.01 -0.02 -0.31 0.03 0.01 -0.02 6 7 0.01 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 7 1 0.48 0.25 0.10 0.03 0.00 -0.16 0.00 0.00 0.00 8 1 0.31 0.14 -0.20 -0.31 -0.14 0.15 -0.31 -0.19 -0.34 9 1 0.17 0.11 0.23 -0.17 -0.11 -0.30 0.42 0.20 -0.13 10 1 0.24 0.11 -0.14 0.28 0.12 -0.20 0.34 0.20 0.31 11 1 0.21 0.13 0.31 0.22 0.13 0.26 -0.43 -0.20 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 0.00 0.00 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 34 35 36 A A A Frequencies -- 3111.7287 3146.4324 3147.4338 Red. masses -- 1.0820 1.0958 1.0930 Frc consts -- 6.1726 6.3920 6.3795 IR Inten -- 27.5824 298.8369 6.3215 Raman Activ -- 6.7746 2.0937 193.0489 Depolar (P) -- 0.3557 0.7421 0.3605 Depolar (U) -- 0.5248 0.8520 0.5300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 -0.02 -0.03 2 6 0.04 0.02 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 4 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 0.01 0.02 5 6 0.03 0.01 -0.01 -0.04 -0.02 0.02 0.04 0.02 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 -0.18 0.00 0.00 -0.01 -0.08 0.00 0.38 8 1 0.28 0.17 0.30 0.30 0.18 0.33 0.34 0.20 0.37 9 1 -0.47 -0.22 0.15 0.44 0.20 -0.14 0.33 0.15 -0.11 10 1 0.36 0.21 0.32 0.34 0.20 0.31 -0.25 -0.14 -0.23 11 1 -0.37 -0.17 0.16 0.42 0.19 -0.19 -0.45 -0.20 0.19 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 0.00 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 -- 3193.5999 4201.3399 4213.7853 Red. masses -- 1.0967 1.0078 1.0078 Frc consts -- 6.5904 10.4813 10.5436 IR Inten -- 62.4705 273.4098 771.0824 Raman Activ -- 187.7764 821.6830 1390.1924 Depolar (P) -- 0.1636 0.7475 0.2019 Depolar (U) -- 0.2812 0.8555 0.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 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 -0.19 -0.01 0.88 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.05 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.18 0.11 0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.06 -0.27 0.44 -0.05 0.25 -0.40 13 1 0.00 0.00 0.00 -0.06 0.28 -0.45 0.05 -0.25 0.41 14 1 0.00 0.00 0.00 0.21 -0.24 -0.34 0.23 -0.27 -0.38 15 1 0.00 0.00 0.00 -0.22 0.25 0.35 -0.23 0.27 0.38 ------------------- - 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 -- 352.26113 557.59457 831.38634 X -0.20750 0.87384 -0.43971 Y -0.00603 0.44834 0.89384 Z 0.97822 0.18812 -0.08776 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24588 0.15533 0.10418 Rotational constants (GHZ): 5.12330 3.23665 2.17076 Zero-point vibrational energy 289655.4 (Joules/Mol) 69.22931 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.52 80.60 102.95 140.02 304.09 (Kelvin) 320.33 408.49 616.60 656.54 827.01 932.02 935.59 952.26 968.75 991.95 998.72 1038.53 1124.24 1232.53 1297.09 1300.51 1318.91 1392.98 1486.15 1498.03 1742.65 1757.97 1944.43 1987.93 2074.68 2147.22 2326.70 4473.14 4477.08 4527.01 4528.45 4594.87 6044.78 6062.69 Zero-point correction= 0.110324 (Hartree/Particle) Thermal correction to Energy= 0.119918 Thermal correction to Enthalpy= 0.120862 Thermal correction to Gibbs Free Energy= 0.075398 Sum of electronic and zero-point Energies= -250.450422 Sum of electronic and thermal Energies= -250.440828 Sum of electronic and thermal Enthalpies= -250.439883 Sum of electronic and thermal Free Energies= -250.485348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.250 33.782 95.689 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.593 Vibrational 73.472 27.821 28.553 Vibration 1 0.595 1.980 5.159 Vibration 2 0.596 1.975 4.593 Vibration 3 0.598 1.968 4.110 Vibration 4 0.603 1.951 3.507 Vibration 5 0.643 1.824 2.032 Vibration 6 0.648 1.807 1.938 Vibration 7 0.682 1.703 1.510 Vibration 8 0.790 1.408 0.863 Vibration 9 0.815 1.347 0.777 Vibration 10 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.208728D-34 -34.680418 -79.854614 Total V=0 0.116135D+17 16.064962 36.990942 Vib (Bot) 0.242417D-47 -47.615437 -109.638595 Vib (Bot) 1 0.491804D+01 0.691792 1.592911 Vib (Bot) 2 0.368796D+01 0.566787 1.305074 Vib (Bot) 3 0.288161D+01 0.459636 1.058351 Vib (Bot) 4 0.210987D+01 0.324255 0.746625 Vib (Bot) 5 0.939229D+00 -0.027229 -0.062696 Vib (Bot) 6 0.887462D+00 -0.051850 -0.119390 Vib (Bot) 7 0.675775D+00 -0.170198 -0.391895 Vib (Bot) 8 0.407029D+00 -0.390375 -0.898871 Vib (Bot) 9 0.373872D+00 -0.427278 -0.983843 Vib (Bot) 10 0.266485D+00 -0.574328 -1.322438 Vib (V=0) 0.134879D+04 3.129944 7.206962 Vib (V=0) 1 0.544339D+01 0.735870 1.694403 Vib (V=0) 2 0.422170D+01 0.625488 1.440238 Vib (V=0) 3 0.342467D+01 0.534619 1.231006 Vib (V=0) 4 0.266830D+01 0.426235 0.981443 Vib (V=0) 5 0.156403D+01 0.194244 0.447263 Vib (V=0) 6 0.151862D+01 0.181449 0.417803 Vib (V=0) 7 0.134064D+01 0.127311 0.293145 Vib (V=0) 8 0.114473D+01 0.058702 0.135166 Vib (V=0) 9 0.112432D+01 0.050891 0.117182 Vib (V=0) 10 0.106658D+01 0.027994 0.064458 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.297611D+08 7.473649 17.208713 Rotational 0.144657D+06 5.160339 11.882121 pyridine4Hm1 IR Spectrum 44 33333 1 11 11 11 11 22 11111 6 44 33 22 009999877666666 5 44 222 10 94410 1 94 85 21 436100582987654 7 52 821 9754 41 47629 7 22 21 21 138742712493208 5 69 431 7262 XX XXXX X XX XX XX XXX XXX XXXXXXX X X XXX XX XX X X X X X XX X X XX X XX X XX X XX X X X X X X X X X X X X X X X pyridine4Hm1 Raman Spectrum 44 33333 1 11 11 11 11 22 11111 6 44 33 22 009999877666666 5 44 222 10 94410 1 94 85 21 436100582987654 7 52 821 9754 41 47629 7 22 21 21 138742712493208 5 69 431 7262 XX XXXXX X XX XX XX XXXXXXXXXXXXXX X X XXX XXXX XX XX X XX XX XX XX XX XX XX XX XX XX XX X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002361 0.000024087 0.000002102 2 6 0.000008439 -0.000016529 -0.000010630 3 6 -0.000001916 0.000000556 0.000020085 4 6 0.000002771 0.000010738 -0.000014394 5 6 0.000001582 -0.000028824 -0.000020273 6 7 -0.000018258 0.000002731 0.000097123 7 1 0.000004669 0.000000089 -0.000006269 8 1 0.000000877 -0.000010592 0.000004766 9 1 -0.000000475 -0.000001396 0.000002126 10 1 0.000004050 -0.000000275 0.000000765 11 1 -0.000000023 0.000015066 0.000013069 12 1 0.000023181 -0.000261185 -0.000191148 13 1 -0.000025125 0.000198327 0.000140038 14 1 0.000009763 0.000269652 -0.000178965 15 1 -0.000011895 -0.000202444 0.000141605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269652 RMS 0.000087471 Leave Link 716 at Sun Jun 1 21:40:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015710 RMS 0.000005102 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 --- 0.00000 0.00000 0.00047 0.00064 0.00087 Eigenvalues --- 0.00166 0.00220 0.00404 0.00511 0.00589 Eigenvalues --- 0.00679 0.01074 0.01428 0.01507 0.01651 Eigenvalues --- 0.01911 0.02324 0.02376 0.08413 0.08709 Eigenvalues --- 0.09712 0.10197 0.10210 0.11263 0.14082 Eigenvalues --- 0.19053 0.25499 0.25935 0.30657 0.34474 Eigenvalues --- 0.34575 0.34677 0.34756 0.34956 0.35001 Eigenvalues --- 0.35902 0.40903 0.41751 0.503021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 = 0.000005 Eigenvector: 1 R1 0.00000 R2 -0.00006 R3 0.00000 R4 -0.00785 R5 0.00000 R6 0.00000 R7 0.00000 R8 0.00000 R9 0.00000 R10 0.00000 R11 -0.00003 R12 -0.00001 R13 -0.01560 R14 -0.00063 R15 -0.00146 R16 0.00002 R17 0.00003 A1 -0.00002 A2 -0.00002 A3 0.00003 A4 -0.00318 A5 -0.00001 A6 0.00000 A7 0.00001 A8 0.00000 A9 0.00000 A10 0.00000 A11 0.00002 A12 0.00000 A13 -0.00001 A14 -0.00005 A15 0.00001 A16 0.00004 A17 -0.00543 A18 0.00006 A19 0.00766 A20 0.00452 A21 0.00003 A22 -0.01019 A23 -0.00889 A24 -0.02473 A25 -0.02216 A26 -0.00035 A27 -0.00184 D1 -0.00003 D2 0.00001 D3 0.00003 D4 0.00007 D5 -0.00514 D6 -0.00444 D7 0.00001 D8 -0.00399 D9 -0.00005 D10 -0.00404 D11 0.00751 D12 0.00000 D13 0.00000 D14 -0.00004 D15 -0.00004 D16 0.00004 D17 0.00003 D18 0.00004 D19 0.00003 D20 -0.00007 D21 0.00007 D22 -0.00005 D23 0.00008 D24 -0.00980 D25 -0.00955 D26 0.00004 D27 -0.00117 D28 -0.00009 D29 -0.00130 D30 0.01964 D31 0.24456 D32 0.25442 D33 0.65777 D34 0.66361 Eigenvalue 2 out of range, new value = 0.000005 Eigenvector: 1 R1 0.00000 R2 0.00001 R3 -0.00002 R4 -0.01651 R5 -0.00002 R6 0.00000 R7 0.00002 R8 0.00000 R9 0.00001 R10 0.00000 R11 -0.00006 R12 0.00002 R13 0.00459 R14 -0.00155 R15 0.00063 R16 0.00002 R17 0.00000 A1 -0.00005 A2 0.00002 A3 0.00003 A4 -0.00509 A5 0.00003 A6 -0.00001 A7 -0.00002 A8 0.00000 A9 0.00000 A10 0.00000 A11 -0.00003 A12 0.00002 A13 0.00001 A14 0.00002 A15 -0.00003 A16 0.00001 A17 0.00063 A18 0.00003 A19 -0.00083 A20 0.00714 A21 0.00001 A22 -0.02495 A23 -0.02227 A24 0.00864 A25 0.00790 A26 -0.00286 A27 0.00175 D1 -0.00008 D2 -0.00008 D3 0.00005 D4 0.00006 D5 -0.00473 D6 -0.00536 D7 0.00008 D8 0.00293 D9 -0.00004 D10 0.00280 D11 0.02458 D12 0.00005 D13 0.00003 D14 0.00004 D15 0.00002 D16 -0.00002 D17 -0.00005 D18 0.00000 D19 -0.00003 D20 0.00003 D21 -0.00003 D22 0.00005 D23 0.00000 D24 -0.00019 D25 0.00093 D26 -0.00005 D27 -0.00556 D28 0.00000 D29 -0.00551 D30 -0.00962 D31 0.66138 D32 0.65988 D33 -0.25442 D34 -0.24482 Quadratic step=1.080D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.228D-05. Angle between NR and scaled steps= 2.71 degrees. Angle between quadratic step and forces= 82.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00487861 RMS(Int)= 0.01105096 Iteration 2 RMS(Cart)= 0.00077973 RMS(Int)= 0.00046032 Iteration 3 RMS(Cart)= 0.00004040 RMS(Int)= 0.00040254 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00040254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 -0.00001 0.00000 -0.00001 -0.00019 2.62790 R2 2.66264 -0.00001 0.00000 -0.00005 0.00008 2.66272 R3 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R4 6.18864 0.00000 0.00000 0.00186 0.00166 6.19030 R5 2.73158 0.00000 0.00000 0.00003 0.00010 2.73169 R6 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R7 2.73146 0.00000 0.00000 0.00001 0.00015 2.73161 R8 2.05604 -0.00001 0.00000 -0.00002 -0.00002 2.05602 R9 2.62808 0.00000 0.00000 0.00000 -0.00019 2.62790 R10 2.06562 0.00000 0.00000 0.00001 0.00001 2.06563 R11 2.66281 -0.00001 0.00000 -0.00005 0.00036 2.66318 R12 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R13 6.18358 0.00000 0.00000 -0.00957 -0.00995 6.17364 R14 4.53454 0.00001 0.00000 0.00156 0.00174 4.53628 R15 4.53705 0.00000 0.00000 -0.00165 -0.00129 4.53576 R16 1.42871 -0.00001 0.00000 -0.00006 -0.00006 1.42865 R17 1.42859 0.00000 0.00000 0.00002 0.00002 1.42861 A1 2.18395 0.00000 0.00000 0.00002 -0.00014 2.18381 A2 2.09639 -0.00001 0.00000 -0.00005 -0.00019 2.09620 A3 2.00285 0.00000 0.00000 0.00004 0.00033 2.00317 A4 1.43212 0.00000 0.00000 -0.00242 -0.00256 1.42955 A5 2.10448 0.00000 0.00000 0.00000 -0.00010 2.10439 A6 2.07631 0.00000 0.00000 -0.00001 0.00016 2.07648 A7 2.10239 0.00000 0.00000 0.00001 -0.00007 2.10232 A8 2.01148 -0.00001 0.00000 -0.00004 0.00028 2.01176 A9 2.13584 0.00000 0.00000 0.00002 -0.00014 2.13571 A10 2.13586 0.00000 0.00000 0.00002 -0.00014 2.13572 A11 2.10461 0.00000 0.00000 0.00003 -0.00012 2.10449 A12 2.10235 0.00000 0.00000 -0.00002 -0.00022 2.10213 A13 2.07622 0.00000 0.00000 -0.00001 0.00034 2.07657 A14 2.18381 0.00000 0.00000 -0.00002 -0.00020 2.18361 A15 2.09660 -0.00001 0.00000 -0.00014 -0.00055 2.09605 A16 2.00277 0.00001 0.00000 0.00016 0.00075 2.00352 A17 1.43381 0.00002 0.00000 -0.00016 -0.00059 1.43322 A18 1.97803 0.00000 0.00000 0.00002 0.00028 1.97831 A19 2.03614 -0.00001 0.00000 0.00036 0.00136 2.03751 A20 2.03845 0.00001 0.00000 0.00370 0.00392 2.04237 A21 1.25770 0.00000 0.00000 0.00026 -0.00083 1.25686 A22 2.73058 0.00001 0.00000 -0.00364 -0.00380 2.72679 A23 3.12705 0.00000 0.00000 -0.00388 -0.00413 3.12292 A24 2.73131 -0.00001 0.00000 -0.00965 -0.00994 2.72136 A25 3.12902 -0.00001 0.00000 -0.00811 -0.00846 3.12056 A26 2.69448 0.00001 0.00000 0.00379 0.00377 2.69825 A27 2.68703 0.00000 0.00000 -0.00439 -0.00415 2.68288 D1 -0.00016 0.00000 0.00000 0.00021 0.00015 -0.00001 D2 3.14151 0.00000 0.00000 0.00010 -0.00012 3.14140 D3 -3.14109 0.00000 0.00000 -0.00016 0.00014 -3.14095 D4 0.00058 -0.00001 0.00000 -0.00027 -0.00013 0.00045 D5 -2.13793 0.00000 0.00000 -0.00657 -0.00597 -2.14390 D6 0.62763 0.00000 0.00000 -0.00327 -0.00280 0.62483 D7 -0.00054 0.00000 0.00000 -0.00025 -0.00024 -0.00078 D8 2.41719 -0.00001 0.00000 -0.00734 -0.00670 2.41048 D9 3.14042 0.00001 0.00000 0.00010 -0.00023 3.14020 D10 -0.72503 0.00000 0.00000 -0.00699 -0.00669 -0.73173 D11 0.63969 0.00000 0.00000 0.00001 0.00068 0.64037 D12 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 D13 -3.14066 0.00000 0.00000 -0.00011 -0.00003 -3.14069 D14 -3.14120 0.00000 0.00000 0.00010 0.00026 -3.14094 D15 0.00085 0.00000 0.00000 0.00000 0.00025 0.00110 D16 -0.00008 0.00000 0.00000 -0.00011 -0.00001 -0.00009 D17 3.14134 0.00000 0.00000 -0.00001 0.00038 -3.14147 D18 3.14106 0.00000 0.00000 -0.00002 0.00000 3.14106 D19 -0.00071 0.00000 0.00000 0.00008 0.00039 -0.00032 D20 -0.00069 0.00000 0.00000 0.00007 -0.00010 -0.00079 D21 3.14152 0.00000 0.00000 -0.00015 0.00022 -3.14145 D22 3.14107 0.00000 0.00000 -0.00003 -0.00048 3.14059 D23 0.00010 0.00000 0.00000 -0.00025 -0.00017 -0.00006 D24 -2.12626 0.00000 0.00000 0.00031 0.00134 -2.12493 D25 0.63326 0.00000 0.00000 -0.00291 -0.00189 0.63137 D26 0.00097 0.00000 0.00000 0.00011 0.00021 0.00118 D27 2.42866 0.00000 0.00000 0.00517 0.00546 2.43412 D28 -3.14121 0.00000 0.00000 0.00032 -0.00009 -3.14130 D29 -0.71353 0.00001 0.00000 0.00538 0.00516 -0.70837 D30 0.64844 0.00000 0.00000 0.00970 0.01113 0.65958 D31 -2.38508 0.00000 0.00000 0.13556 0.13494 -2.25013 D32 1.96847 0.00000 0.00000 0.14118 0.14172 2.11019 D33 -2.38196 0.00000 0.00000 0.15998 0.15944 -2.22252 D34 1.96639 0.00000 0.00000 0.15963 0.16000 2.12639 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 1 21:41:01 2008.