Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=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=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=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=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------- Thiophene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.87169 0. -0.82419 C -0.84595 0. 0.91184 C 0.43335 0. 1.39385 C 1.41592 0. 0.35466 C 0.86306 0. -0.89566 H -1.77444 0. 1.46681 H 0.67222 0. 2.45199 H 2.48577 0. 0.53393 H 1.3652 0. -1.85375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.871686 0.000000 -0.824190 2 6 0 -0.845954 0.000000 0.911839 3 6 0 0.433347 0.000000 1.393848 4 6 0 1.415917 0.000000 0.354655 5 6 0 0.863061 0.000000 -0.895663 6 1 0 -1.774442 0.000000 1.466809 7 1 0 0.672216 0.000000 2.451986 8 1 0 2.485766 0.000000 0.533927 9 1 0 1.365199 0.000000 -1.853754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.736220 0.000000 3 C 2.573481 1.367094 0.000000 4 C 2.573480 2.329488 1.430163 0.000000 5 C 1.736218 2.487528 2.329488 1.367094 0.000000 6 H 2.462447 1.081703 2.208994 3.378650 3.540861 7 H 3.621735 2.162613 1.084764 2.225284 3.353084 8 H 3.621734 3.353084 2.225283 1.084765 2.162613 9 H 2.462449 3.540862 3.378649 2.208991 1.081703 6 7 8 9 6 H 0.000000 7 H 2.637557 0.000000 8 H 4.361151 2.639680 0.000000 9 H 4.569845 4.361149 2.637553 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.199635 0.000000 0.000000 2 6 0 -0.011772 1.243764 0.000000 3 6 0 -1.272502 0.715082 0.000000 4 6 0 -1.272502 -0.715081 0.000000 5 6 0 -0.011772 -1.243764 0.000000 6 1 0 0.281608 2.284922 0.000000 7 1 0 -2.173046 1.319841 0.000000 8 1 0 -2.173047 -1.319839 0.000000 9 1 0 0.281602 -2.284923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9670521 5.3541197 3.2021620 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.266982288558 0.000000000000 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 2.266982288558 0.000000000000 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 2.266982288558 0.000000000000 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 2.266982288558 0.000000000000 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.266982288558 0.000000000000 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -0.022245390804 2.350373808752 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 7 SP 3 bf 21 - 24 -0.022245390804 2.350373808752 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 8 SP 1 bf 25 - 28 -0.022245390804 2.350373808752 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -0.022245390804 2.350373808752 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -2.404679790420 1.351308788875 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 -2.404679790420 1.351308788875 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 -2.404679790420 1.351308788875 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -2.404679790420 1.351308788875 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.404679790420 -1.351307053221 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 -2.404679790420 -1.351307053221 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 -2.404679790420 -1.351307053221 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.404679790420 -1.351307053221 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.022245719380 -2.350372500264 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -0.022245719380 -2.350372500264 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -0.022245719380 -2.350372500264 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.022245719380 -2.350372500264 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 0.532162442188 4.317876681807 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 0.532162442188 4.317876681807 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -4.106461899701 2.494137911009 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -4.106461899701 2.494137911009 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 -4.106463499155 -2.494135046582 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 -4.106463499155 -2.494135046582 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 0.532150485886 -4.317878700680 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 0.532150485886 -4.317878700680 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 66 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 66 21 NBsUse= 87 1.00D-06 NBFU= 66 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -553.002628177 A.U. after 14 cycles Convg = 0.3965D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 160 with in-core refinement. Isotropic polarizability for W= 0.000000 50.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.90508 -10.21161 -10.21161 -10.19132 -10.19089 Alpha occ. eigenvalues -- -7.96643 -5.93040 -5.92672 -5.92359 -0.87296 Alpha occ. eigenvalues -- -0.72940 -0.72007 -0.56178 -0.54961 -0.51142 Alpha occ. eigenvalues -- -0.41189 -0.38993 -0.38410 -0.37317 -0.34064 Alpha occ. eigenvalues -- -0.24815 -0.23288 Alpha virt. eigenvalues -- -0.00757 0.03544 0.07147 0.10183 0.10649 Alpha virt. eigenvalues -- 0.15292 0.17499 0.17779 0.24820 0.29942 Alpha virt. eigenvalues -- 0.30805 0.37176 0.39301 0.41864 0.44958 Alpha virt. eigenvalues -- 0.47837 0.53384 0.55035 0.57725 0.59265 Alpha virt. eigenvalues -- 0.61705 0.64590 0.65330 0.79233 0.79306 Alpha virt. eigenvalues -- 0.80362 0.80800 0.83397 0.85135 0.85677 Alpha virt. eigenvalues -- 0.91308 0.92293 0.98794 1.00935 1.05519 Alpha virt. eigenvalues -- 1.08606 1.11718 1.16235 1.31980 1.36392 Alpha virt. eigenvalues -- 1.42539 1.46768 1.50132 1.72968 1.81562 Alpha virt. eigenvalues -- 1.85102 1.88170 1.95063 2.01501 2.18007 Alpha virt. eigenvalues -- 2.22055 2.24861 2.25508 2.26325 2.46138 Alpha virt. eigenvalues -- 2.47458 2.60114 2.64468 2.87820 2.99058 Alpha virt. eigenvalues -- 3.94045 4.10451 4.11048 4.30943 4.43631 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -88.90508 -10.21161 -10.21161 -10.19132 -10.19089 1 1 S 1S 0.99611 -0.00001 -0.00001 -0.00001 0.00000 2 2S 0.01487 -0.00003 -0.00003 -0.00005 0.00000 3 2PX -0.00008 0.00001 0.00001 -0.00001 0.00000 4 2PY 0.00000 0.00001 -0.00002 0.00000 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02415 0.00000 0.00000 -0.00049 0.00000 7 3PX 0.00014 -0.00027 -0.00023 0.00012 0.00000 8 3PY 0.00000 0.00010 -0.00012 0.00000 0.00030 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00274 0.00508 0.00441 0.00094 0.00000 11 4PX -0.00005 -0.00256 -0.00222 -0.00053 0.00000 12 4PY 0.00000 0.00089 -0.00102 0.00000 -0.00023 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00848 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3PZ 0.49374 29 4XX 0.00140 30 4YY 0.01732 31 4ZZ -0.02520 32 4XY 0.01306 33 4XZ 0.00667 34 4YZ 0.00247 35 3 C 1S 1.99181 36 2S 0.71005 37 2PX 0.74859 38 2PY 0.73859 39 2PZ 0.58971 40 3S 0.49287 41 3PX 0.17826 42 3PY 0.20203 43 3PZ 0.43300 44 4XX 0.00978 45 4YY 0.00315 46 4ZZ -0.02464 47 4XY 0.01305 48 4XZ 0.00422 49 4YZ 0.00520 50 4 C 1S 1.99181 51 2S 0.71005 52 2PX 0.74859 53 2PY 0.73859 54 2PZ 0.58971 55 3S 0.49287 56 3PX 0.17826 57 3PY 0.20204 58 3PZ 0.43300 59 4XX 0.00978 60 4YY 0.00315 61 4ZZ -0.02464 62 4XY 0.01305 63 4XZ 0.00422 64 4YZ 0.00520 65 5 C 1S 1.99187 66 2S 0.70504 67 2PX 0.70666 68 2PY 0.71702 69 2PZ 0.61805 70 3S 0.59745 71 3PX 0.23731 72 3PY 0.26290 73 3PZ 0.49374 74 4XX 0.00140 75 4YY 0.01732 76 4ZZ -0.02520 77 4XY 0.01306 78 4XZ 0.00667 79 4YZ 0.00247 80 6 H 1S 0.52317 81 2S 0.30315 82 7 H 1S 0.52870 83 2S 0.33051 84 8 H 1S 0.52870 85 2S 0.33051 86 9 H 1S 0.52317 87 2S 0.30315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330216 0.323335 -0.083997 -0.083997 0.323335 -0.038644 2 C 0.323335 5.222756 0.592727 -0.047422 -0.063954 0.359395 3 C -0.083997 0.592727 4.803645 0.528394 -0.047422 -0.022853 4 C -0.083997 -0.047422 0.528394 4.803645 0.592727 0.004628 5 C 0.323335 -0.063954 -0.047422 0.592727 5.222756 0.002714 6 H -0.038644 0.359395 -0.022853 0.004628 0.002714 0.524931 7 H 0.007208 -0.050117 0.362519 -0.041945 0.006325 -0.003660 8 H 0.007208 0.006325 -0.041945 0.362519 -0.050117 -0.000121 9 H -0.038644 0.002714 0.004628 -0.022853 0.359395 -0.000068 7 8 9 1 S 0.007208 0.007208 -0.038644 2 C -0.050117 0.006325 0.002714 3 C 0.362519 -0.041945 0.004628 4 C -0.041945 0.362519 -0.022853 5 C 0.006325 -0.050117 0.359395 6 H -0.003660 -0.000121 -0.000068 7 H 0.581621 -0.002616 -0.000121 8 H -0.002616 0.581621 -0.003660 9 H -0.000121 -0.003660 0.524931 Mulliken atomic charges: 1 1 S 0.253980 2 C -0.345758 3 C -0.095697 4 C -0.095697 5 C -0.345758 6 H 0.173679 7 H 0.140786 8 H 0.140786 9 H 0.173679 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.253980 2 C -0.172079 3 C 0.045089 4 C 0.045089 5 C -0.172079 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.052953 2 C -0.002234 3 C -0.084648 4 C -0.084648 5 C -0.002234 6 H 0.069413 7 H 0.043946 8 H 0.043946 9 H 0.069413 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.052953 2 C 0.067179 3 C -0.040702 4 C -0.040702 5 C 0.067179 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6336 Y= 0.0000 Z= 0.0000 Tot= 0.6336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3679 YY= -30.9687 ZZ= -39.4604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5645 YY= 3.9636 ZZ= -4.5281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8036 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.9782 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.4752 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0105 YYYY= -193.1713 ZZZZ= -44.8306 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.4947 XXZZ= -59.7131 YYZZ= -48.8779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.016723152246D+02 E-N=-1.707743508184D+03 KE= 5.501594217503D+02 Symmetry A' KE= 5.073784918769D+02 Symmetry A" KE= 4.278092987347D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -88.90508 120.97883 2 (A')--O -10.21161 15.88155 3 (A')--O -10.21161 15.88133 4 (A')--O -10.19132 15.87615 5 (A')--O -10.19089 15.88485 6 (A')--O -7.96643 18.50026 7 (A')--O -5.93040 17.50069 8 (A')--O -5.92672 17.50297 9 (A")--O -5.92359 17.52499 10 (A')--O -0.87296 1.69653 11 (A')--O -0.72940 1.99754 12 (A')--O -0.72007 1.62827 13 (A')--O -0.56178 1.59391 14 (A')--O -0.54961 1.42675 15 (A')--O -0.51142 1.14364 16 (A')--O -0.41189 1.31709 17 (A')--O -0.38993 1.41050 18 (A')--O -0.38410 1.56933 19 (A")--O -0.37317 1.14268 20 (A')--O -0.34064 1.89905 21 (A")--O -0.24815 1.56194 22 (A")--O -0.23288 1.16085 23 (A")--V -0.00757 1.52142 24 (A')--V 0.03544 1.59602 25 (A")--V 0.07147 1.42048 26 (A')--V 0.10183 0.91546 27 (A')--V 0.10649 1.78780 28 (A')--V 0.15292 1.01666 29 (A')--V 0.17499 1.22025 30 (A')--V 0.17779 1.01041 31 (A')--V 0.24820 1.30173 32 (A')--V 0.29942 1.48544 33 (A')--V 0.30805 1.76193 34 (A")--V 0.37176 2.13105 35 (A')--V 0.39301 2.40796 36 (A')--V 0.41864 2.55682 37 (A')--V 0.44958 1.80156 38 (A')--V 0.47837 2.07465 39 (A')--V 0.53384 1.72065 40 (A")--V 0.55035 2.04759 41 (A")--V 0.57725 2.13373 42 (A')--V 0.59265 2.41216 43 (A')--V 0.61705 2.18602 44 (A")--V 0.64590 2.25204 45 (A")--V 0.65330 2.26499 46 (A")--V 0.79233 2.20622 47 (A')--V 0.79306 2.23455 48 (A')--V 0.80362 2.48365 49 (A")--V 0.80800 2.18060 50 (A')--V 0.83397 2.57484 51 (A')--V 0.85135 2.64131 52 (A')--V 0.85677 2.84361 53 (A')--V 0.91308 2.58119 54 (A')--V 0.92293 2.43848 55 (A')--V 0.98794 2.42602 56 (A')--V 1.00935 2.72248 57 (A')--V 1.05519 2.62388 58 (A')--V 1.08606 2.11008 59 (A')--V 1.11718 2.25578 60 (A')--V 1.16235 2.49902 61 (A')--V 1.31980 2.57655 62 (A")--V 1.36392 2.52167 63 (A")--V 1.42539 2.59335 64 (A')--V 1.46768 2.58380 65 (A")--V 1.50132 2.71581 66 (A")--V 1.72968 2.92941 67 (A')--V 1.81562 3.21023 68 (A")--V 1.85102 3.09703 69 (A')--V 1.88170 3.37700 70 (A')--V 1.95063 3.36640 71 (A')--V 2.01501 3.57929 72 (A')--V 2.18007 3.74665 73 (A')--V 2.22055 3.67745 74 (A')--V 2.24861 4.07909 75 (A")--V 2.25508 3.48242 76 (A")--V 2.26325 3.48186 77 (A")--V 2.46138 3.71389 78 (A')--V 2.47458 4.07973 79 (A')--V 2.60114 4.26149 80 (A')--V 2.64468 4.54662 81 (A')--V 2.87820 4.84339 82 (A')--V 2.99058 4.58649 83 (A')--V 3.94045 12.61463 84 (A')--V 4.10451 10.13923 85 (A')--V 4.11048 10.20418 86 (A')--V 4.30943 10.43790 87 (A')--V 4.43631 10.13735 Total kinetic energy from orbitals= 5.501594217503D+02 Exact polarizability: 66.209 0.000 59.936 0.000 0.000 23.870 Approx polarizability: 118.040 0.000 103.188 0.000 0.000 36.426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073857 0.000000000 0.000069681 2 6 -0.000258547 0.000000000 -0.000228457 3 6 0.000264099 0.000000000 0.000003689 4 6 0.000018542 0.000000000 0.000263895 5 6 -0.000241897 0.000000000 -0.000245232 6 1 0.000090222 0.000000000 0.000056383 7 1 -0.000014589 0.000000000 0.000008525 8 1 0.000007452 0.000000000 -0.000015167 9 1 0.000060861 0.000000000 0.000086684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264099 RMS 0.000123357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000074( 1) 0.000000( 10) 0.000070( 19) 2 C -0.000259( 2) 0.000000( 11) -0.000228( 20) 3 C 0.000264( 3) 0.000000( 12) 0.000004( 21) 4 C 0.000019( 4) 0.000000( 13) 0.000264( 22) 5 C -0.000242( 5) 0.000000( 14) -0.000245( 23) 6 H 0.000090( 6) 0.000000( 15) 0.000056( 24) 7 H -0.000015( 7) 0.000000( 16) 0.000009( 25) 8 H 0.000007( 8) 0.000000( 17) -0.000015( 26) 9 H 0.000061( 9) 0.000000( 18) 0.000087( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000264099 RMS 0.000123357 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 201.6723152246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -553.003217451 A.U. after 9 cycles Convg = 0.4759D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 49.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90554 -10.21118 -10.21118 -10.18979 -10.18937 Alpha occ. eigenvalues -- -7.96698 -5.93094 -5.92730 -5.92412 -0.87255 Alpha occ. eigenvalues -- -0.72875 -0.71928 -0.56124 -0.54846 -0.50993 Alpha occ. eigenvalues -- -0.41093 -0.38867 -0.38312 -0.37280 -0.34134 Alpha occ. eigenvalues -- -0.24793 -0.23215 Alpha virt. eigenvalues -- -0.00724 0.03377 0.07312 0.10350 0.10610 Alpha virt. eigenvalues -- 0.15296 0.17974 0.18002 0.24821 0.30029 Alpha virt. eigenvalues -- 0.30638 0.36939 0.39211 0.41832 0.44992 Alpha virt. eigenvalues -- 0.47924 0.53514 0.55169 0.57755 0.59480 Alpha virt. eigenvalues -- 0.61928 0.64708 0.65533 0.79157 0.79260 Alpha virt. eigenvalues -- 0.80405 0.80778 0.83692 0.85326 0.85719 Alpha virt. eigenvalues -- 0.91438 0.92490 0.98861 1.00915 1.05474 Alpha virt. eigenvalues -- 1.08645 1.11839 1.16425 1.32089 1.36502 Alpha virt. eigenvalues -- 1.42687 1.46925 1.50231 1.73014 1.81710 Alpha virt. eigenvalues -- 1.85148 1.88279 1.95190 2.01576 2.18091 Alpha virt. eigenvalues -- 2.22101 2.24944 2.25607 2.26472 2.46265 Alpha virt. eigenvalues -- 2.47533 2.60264 2.64570 2.87964 2.99201 Alpha virt. eigenvalues -- 3.93971 4.10509 4.11214 4.30975 4.43791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354893 0.321922 -0.085106 -0.085106 0.321922 -0.039342 2 C 0.321922 5.224436 0.593825 -0.046736 -0.065713 0.358693 3 C -0.085106 0.593825 4.797437 0.528867 -0.046737 -0.022033 4 C -0.085106 -0.046736 0.528867 4.797437 0.593825 0.004610 5 C 0.321922 -0.065713 -0.046737 0.593825 5.224436 0.002721 6 H -0.039342 0.358693 -0.022033 0.004610 0.002721 0.527495 7 H 0.007257 -0.049771 0.363960 -0.040513 0.006177 -0.003606 8 H 0.007257 0.006177 -0.040513 0.363960 -0.049771 -0.000121 9 H -0.039341 0.002721 0.004610 -0.022033 0.358693 -0.000068 7 8 9 1 S 0.007257 0.007257 -0.039341 2 C -0.049771 0.006177 0.002721 3 C 0.363960 -0.040513 0.004610 4 C -0.040513 0.363960 -0.022033 5 C 0.006177 -0.049771 0.358693 6 H -0.003606 -0.000121 -0.000068 7 H 0.568807 -0.002583 -0.000121 8 H -0.002583 0.568807 -0.003606 9 H -0.000121 -0.003606 0.527495 Mulliken atomic charges: 1 1 S 0.235644 2 C -0.345554 3 C -0.094311 4 C -0.094311 5 C -0.345554 6 H 0.171650 7 H 0.150393 8 H 0.150393 9 H 0.171650 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235644 2 C -0.173904 3 C 0.056082 4 C 0.056082 5 C -0.173904 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.070473 2 C -0.001488 3 C -0.082947 4 C -0.082947 5 C -0.001489 6 H 0.067530 7 H 0.052142 8 H 0.052142 9 H 0.067530 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.070473 2 C 0.066042 3 C -0.030805 4 C -0.030805 5 C 0.066041 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.6753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9515 Y= 0.0000 Z= 0.0000 Tot= 0.9515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2379 YY= -30.9586 ZZ= -39.4831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6553 YY= 3.9346 ZZ= -4.5899 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4390 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.5117 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.2549 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.8346 YYYY= -193.3492 ZZZZ= -44.9173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9379 XXZZ= -59.7189 YYZZ= -48.8949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.016723152246D+02 E-N=-1.707765355217D+03 KE= 5.501598798076D+02 Exact polarizability: 66.160 0.000 59.918 0.000 0.000 23.894 Approx polarizability: 117.933 0.000 103.132 0.000 0.000 36.453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000427963 -0.000000112 0.000000000 2 6 -0.000183892 0.000417193 0.000000000 3 6 0.000114355 0.000138104 0.000000000 4 6 0.000114012 -0.000137855 0.000000000 5 6 -0.000184462 -0.000417564 0.000000000 6 1 -0.000223138 0.000003030 0.000000000 7 1 0.000078761 -0.000091096 0.000000000 8 1 0.000079023 0.000091173 0.000000000 9 1 -0.000222622 -0.000002873 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427963 RMS 0.000171268 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 201.6723152246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -553.002275332 A.U. after 9 cycles Convg = 0.4841D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 50.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90468 -10.21205 -10.21205 -10.19287 -10.19244 Alpha occ. eigenvalues -- -7.96592 -5.92990 -5.92618 -5.92309 -0.87340 Alpha occ. eigenvalues -- -0.73007 -0.72089 -0.56235 -0.55079 -0.51295 Alpha occ. eigenvalues -- -0.41294 -0.39122 -0.38501 -0.37360 -0.33993 Alpha occ. eigenvalues -- -0.24838 -0.23363 Alpha virt. eigenvalues -- -0.00792 0.03706 0.06981 0.09951 0.10712 Alpha virt. eigenvalues -- 0.15249 0.17033 0.17612 0.24813 0.29849 Alpha virt. eigenvalues -- 0.30966 0.37411 0.39399 0.41896 0.44928 Alpha virt. eigenvalues -- 0.47754 0.53251 0.54898 0.57692 0.59048 Alpha virt. eigenvalues -- 0.61483 0.64474 0.65126 0.79306 0.79338 Alpha virt. eigenvalues -- 0.80314 0.80822 0.83109 0.84934 0.85637 Alpha virt. eigenvalues -- 0.91188 0.92098 0.98724 1.00954 1.05562 Alpha virt. eigenvalues -- 1.08570 1.11593 1.16047 1.31870 1.36280 Alpha virt. eigenvalues -- 1.42389 1.46610 1.50032 1.72920 1.81413 Alpha virt. eigenvalues -- 1.85054 1.88058 1.94934 2.01424 2.17920 Alpha virt. eigenvalues -- 2.22007 2.24776 2.25408 2.26176 2.46009 Alpha virt. eigenvalues -- 2.47382 2.59962 2.64364 2.87675 2.98913 Alpha virt. eigenvalues -- 3.94115 4.10391 4.10879 4.30909 4.43469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.305928 0.324561 -0.082862 -0.082862 0.324561 -0.037966 2 C 0.324561 5.221353 0.591472 -0.048095 -0.062157 0.360095 3 C -0.082862 0.591472 4.810153 0.527875 -0.048095 -0.023668 4 C -0.082862 -0.048095 0.527875 4.810154 0.591472 0.004645 5 C 0.324561 -0.062157 -0.048095 0.591472 5.221353 0.002710 6 H -0.037966 0.360095 -0.023668 0.004645 0.002710 0.522373 7 H 0.007156 -0.050461 0.360882 -0.043426 0.006478 -0.003716 8 H 0.007156 0.006478 -0.043426 0.360882 -0.050461 -0.000121 9 H -0.037966 0.002710 0.004645 -0.023668 0.360095 -0.000068 7 8 9 1 S 0.007156 0.007156 -0.037966 2 C -0.050461 0.006478 0.002710 3 C 0.360882 -0.043426 0.004645 4 C -0.043426 0.360882 -0.023668 5 C 0.006478 -0.050461 0.360095 6 H -0.003716 -0.000121 -0.000068 7 H 0.594786 -0.002648 -0.000121 8 H -0.002648 0.594786 -0.003716 9 H -0.000121 -0.003716 0.522373 Mulliken atomic charges: 1 1 S 0.272293 2 C -0.345955 3 C -0.096977 4 C -0.096977 5 C -0.345955 6 H 0.175717 7 H 0.131069 8 H 0.131069 9 H 0.175716 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.272293 2 C -0.170238 3 C 0.034092 4 C 0.034092 5 C -0.170239 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.035437 2 C -0.003060 3 C -0.086278 4 C -0.086278 5 C -0.003061 6 H 0.071331 7 H 0.035726 8 H 0.035726 9 H 0.071331 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.035437 2 C 0.068271 3 C -0.050552 4 C -0.050552 5 C 0.068270 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.8540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3155 Y= 0.0000 Z= 0.0000 Tot= 0.3155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5019 YY= -30.9799 ZZ= -39.4382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4715 YY= 3.9934 ZZ= -4.4649 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1644 YYY= 0.0000 ZZZ= 0.0000 XYY= 2.4468 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.6955 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.2335 YYYY= -192.9982 ZZZZ= -44.7452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.0627 XXZZ= -59.7106 YYZZ= -48.8623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.016723152246D+02 E-N=-1.707720763204D+03 KE= 5.501588173146D+02 Exact polarizability: 66.263 0.000 59.951 0.000 0.000 23.848 Approx polarizability: 118.159 0.000 103.243 0.000 0.000 36.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000577049 -0.000000110 0.000000000 2 6 0.000869101 -0.000385867 0.000000000 3 6 -0.000501080 -0.000492258 0.000000000 4 6 -0.000501422 0.000492508 0.000000000 5 6 0.000868528 0.000385493 0.000000000 6 1 0.000018777 -0.000043942 0.000000000 7 1 -0.000098205 0.000135940 0.000000000 8 1 -0.000097943 -0.000135863 0.000000000 9 1 0.000019293 0.000044099 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869101 RMS 0.000343637 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 201.6723152607 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -553.002735192 A.U. after 10 cycles Convg = 0.2051D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 50.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90510 -10.21271 -10.21053 -10.19226 -10.18997 Alpha occ. eigenvalues -- -7.96644 -5.93041 -5.92673 -5.92360 -0.87298 Alpha occ. eigenvalues -- -0.72943 -0.72008 -0.56187 -0.54956 -0.51146 Alpha occ. eigenvalues -- -0.41189 -0.38998 -0.38404 -0.37319 -0.34064 Alpha occ. eigenvalues -- -0.24817 -0.23287 Alpha virt. eigenvalues -- -0.00760 0.03541 0.07148 0.10138 0.10642 Alpha virt. eigenvalues -- 0.15312 0.17281 0.18022 0.24818 0.29940 Alpha virt. eigenvalues -- 0.30806 0.37175 0.39300 0.41866 0.44955 Alpha virt. eigenvalues -- 0.47838 0.53381 0.55027 0.57729 0.59268 Alpha virt. eigenvalues -- 0.61706 0.64576 0.65345 0.79230 0.79295 Alpha virt. eigenvalues -- 0.80363 0.80802 0.83379 0.85072 0.85755 Alpha virt. eigenvalues -- 0.91292 0.92319 0.98794 1.00934 1.05518 Alpha virt. eigenvalues -- 1.08595 1.11730 1.16235 1.31979 1.36390 Alpha virt. eigenvalues -- 1.42538 1.46769 1.50133 1.72966 1.81560 Alpha virt. eigenvalues -- 1.85102 1.88168 1.95061 2.01501 2.18006 Alpha virt. eigenvalues -- 2.22053 2.24861 2.25503 2.26327 2.46138 Alpha virt. eigenvalues -- 2.47457 2.60112 2.64468 2.87820 2.99057 Alpha virt. eigenvalues -- 3.94043 4.10438 4.11058 4.30942 4.43631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330256 0.322095 -0.083744 -0.084256 0.324515 -0.039148 2 C 0.322095 5.229956 0.591346 -0.047325 -0.063943 0.358123 3 C -0.083744 0.591346 4.806970 0.528333 -0.047530 -0.023929 4 C -0.084256 -0.047325 0.528333 4.800576 0.594051 0.004684 5 C 0.324515 -0.063943 -0.047530 0.594051 5.215813 0.002778 6 H -0.039148 0.358123 -0.023929 0.004684 0.002778 0.538415 7 H 0.007237 -0.051759 0.361637 -0.041731 0.006388 -0.003761 8 H 0.007179 0.006262 -0.042147 0.363328 -0.048511 -0.000122 9 H -0.038141 0.002651 0.004574 -0.021818 0.360444 -0.000068 7 8 9 1 S 0.007237 0.007179 -0.038141 2 C -0.051759 0.006262 0.002651 3 C 0.361637 -0.042147 0.004574 4 C -0.041731 0.363328 -0.021818 5 C 0.006388 -0.048511 0.360444 6 H -0.003761 -0.000122 -0.000068 7 H 0.590052 -0.002616 -0.000120 8 H -0.002616 0.573328 -0.003564 9 H -0.000120 -0.003564 0.511848 Mulliken atomic charges: 1 1 S 0.254006 2 C -0.347407 3 C -0.095510 4 C -0.095843 5 C -0.344005 6 H 0.163028 7 H 0.134673 8 H 0.146865 9 H 0.184194 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.254006 2 C -0.184379 3 C 0.039162 4 C 0.051022 5 C -0.159811 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.052896 2 C -0.007004 3 C -0.078801 4 C -0.090506 5 C 0.002531 6 H 0.060788 7 H 0.038830 8 H 0.049093 9 H 0.077966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.052896 2 C 0.053784 3 C -0.039971 4 C -0.041414 5 C 0.080497 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.7646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6336 Y= -0.2879 Z= 0.0000 Tot= 0.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3682 YY= -30.9709 ZZ= -39.4606 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5650 YY= 3.9624 ZZ= -4.5274 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8023 YYY= -1.4438 ZZZ= 0.0000 XYY= 1.9776 XXY= -0.4738 XXZ= 0.0000 XZZ= 1.4753 YZZ= -0.1542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0150 YYYY= -193.1962 ZZZZ= -44.8307 XXXY= 0.5147 XXXZ= 0.0000 YYYX= 0.1097 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.4981 XXZZ= -59.7134 YYZZ= -48.8793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0195 N-N= 2.016723152607D+02 E-N=-1.707743183571D+03 KE= 5.501593996854D+02 Exact polarizability: 66.210 -0.017 59.940 0.000 0.000 23.871 Approx polarizability: 118.040 -0.054 103.203 0.000 0.000 36.426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098124 -0.000013908 0.000000000 2 6 0.000559064 0.000073328 0.000000000 3 6 -0.000105834 -0.000223980 0.000000000 4 6 -0.000298447 0.000160179 0.000000000 5 6 0.000142658 0.000042935 0.000000000 6 1 -0.000119520 0.000043111 0.000000000 7 1 -0.000168591 -0.000043063 0.000000000 8 1 0.000170122 -0.000086798 0.000000000 9 1 -0.000081327 0.000048196 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559064 RMS 0.000151276 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 201.6723151884 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -553.002735193 A.U. after 10 cycles Convg = 0.2051D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 50.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90510 -10.21271 -10.21053 -10.19226 -10.18997 Alpha occ. eigenvalues -- -7.96644 -5.93041 -5.92673 -5.92360 -0.87298 Alpha occ. eigenvalues -- -0.72943 -0.72008 -0.56187 -0.54956 -0.51146 Alpha occ. eigenvalues -- -0.41189 -0.38998 -0.38404 -0.37319 -0.34064 Alpha occ. eigenvalues -- -0.24817 -0.23287 Alpha virt. eigenvalues -- -0.00760 0.03541 0.07148 0.10138 0.10642 Alpha virt. eigenvalues -- 0.15312 0.17281 0.18022 0.24818 0.29940 Alpha virt. eigenvalues -- 0.30806 0.37175 0.39300 0.41866 0.44955 Alpha virt. eigenvalues -- 0.47838 0.53381 0.55027 0.57729 0.59268 Alpha virt. eigenvalues -- 0.61706 0.64576 0.65345 0.79230 0.79295 Alpha virt. eigenvalues -- 0.80363 0.80802 0.83379 0.85072 0.85755 Alpha virt. eigenvalues -- 0.91292 0.92319 0.98794 1.00934 1.05518 Alpha virt. eigenvalues -- 1.08595 1.11730 1.16235 1.31979 1.36390 Alpha virt. eigenvalues -- 1.42538 1.46769 1.50133 1.72966 1.81560 Alpha virt. eigenvalues -- 1.85102 1.88168 1.95061 2.01501 2.18006 Alpha virt. eigenvalues -- 2.22053 2.24861 2.25503 2.26327 2.46138 Alpha virt. eigenvalues -- 2.47457 2.60112 2.64468 2.87820 2.99057 Alpha virt. eigenvalues -- 3.94043 4.10438 4.11058 4.30942 4.43631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330256 0.324515 -0.084256 -0.083744 0.322095 -0.038141 2 C 0.324515 5.215814 0.594051 -0.047530 -0.063943 0.360444 3 C -0.084256 0.594051 4.800576 0.528333 -0.047325 -0.021818 4 C -0.083744 -0.047530 0.528333 4.806971 0.591346 0.004574 5 C 0.322095 -0.063943 -0.047325 0.591346 5.229956 0.002651 6 H -0.038141 0.360444 -0.021818 0.004574 0.002651 0.511848 7 H 0.007179 -0.048511 0.363328 -0.042147 0.006262 -0.003564 8 H 0.007237 0.006388 -0.041731 0.361637 -0.051759 -0.000120 9 H -0.039147 0.002778 0.004684 -0.023929 0.358123 -0.000068 7 8 9 1 S 0.007179 0.007237 -0.039147 2 C -0.048511 0.006388 0.002778 3 C 0.363328 -0.041731 0.004684 4 C -0.042147 0.361637 -0.023929 5 C 0.006262 -0.051759 0.358123 6 H -0.003564 -0.000120 -0.000068 7 H 0.573328 -0.002616 -0.000122 8 H -0.002616 0.590052 -0.003761 9 H -0.000122 -0.003761 0.538415 Mulliken atomic charges: 1 1 S 0.254006 2 C -0.344005 3 C -0.095843 4 C -0.095511 5 C -0.347407 6 H 0.184194 7 H 0.146865 8 H 0.134673 9 H 0.163028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.254006 2 C -0.159811 3 C 0.051022 4 C 0.039162 5 C -0.184379 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.052896 2 C 0.002531 3 C -0.090506 4 C -0.078801 5 C -0.007005 6 H 0.077966 7 H 0.049093 8 H 0.038830 9 H 0.060788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.052896 2 C 0.080498 3 C -0.041413 4 C -0.039971 5 C 0.053783 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.7646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6336 Y= 0.2879 Z= 0.0000 Tot= 0.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3682 YY= -30.9709 ZZ= -39.4606 XY= -0.0473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5650 YY= 3.9624 ZZ= -4.5274 XY= -0.0473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8023 YYY= 1.4437 ZZZ= 0.0000 XYY= 1.9776 XXY= 0.4738 XXZ= 0.0000 XZZ= 1.4753 YZZ= 0.1542 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0150 YYYY= -193.1962 ZZZZ= -44.8307 XXXY= -0.5147 XXXZ= 0.0000 YYYX= -0.1096 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.4981 XXZZ= -59.7134 YYZZ= -48.8793 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0195 N-N= 2.016723151884D+02 E-N=-1.707743183497D+03 KE= 5.501593996992D+02 Exact polarizability: 66.210 0.017 59.940 0.000 0.000 23.871 Approx polarizability: 118.040 0.054 103.203 0.000 0.000 36.426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098120 0.000013687 0.000000000 2 6 0.000143228 -0.000043306 0.000000000 3 6 -0.000298103 -0.000159930 0.000000000 4 6 -0.000106176 0.000224231 0.000000000 5 6 0.000558491 -0.000073702 0.000000000 6 1 -0.000081845 -0.000048039 0.000000000 7 1 0.000169860 0.000086876 0.000000000 8 1 -0.000168329 0.000043139 0.000000000 9 1 -0.000119005 -0.000042955 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558491 RMS 0.000151187 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.6723152246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 201.6723152246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -553.002670800 A.U. after 8 cycles Convg = 0.4769D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 87 NOA= 22 NOB= 22 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 50.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90509 -10.21161 -10.21161 -10.19132 -10.19089 Alpha occ. eigenvalues -- -7.96643 -5.93040 -5.92672 -5.92359 -0.87296 Alpha occ. eigenvalues -- -0.72940 -0.72008 -0.56179 -0.54961 -0.51143 Alpha occ. eigenvalues -- -0.41190 -0.38993 -0.38410 -0.37318 -0.34065 Alpha occ. eigenvalues -- -0.24815 -0.23288 Alpha virt. eigenvalues -- -0.00758 0.03543 0.07147 0.10183 0.10649 Alpha virt. eigenvalues -- 0.15292 0.17499 0.17779 0.24819 0.29942 Alpha virt. eigenvalues -- 0.30796 0.37185 0.39301 0.41864 0.44957 Alpha virt. eigenvalues -- 0.47837 0.53382 0.55036 0.57721 0.59267 Alpha virt. eigenvalues -- 0.61703 0.64592 0.65330 0.79232 0.79305 Alpha virt. eigenvalues -- 0.80363 0.80800 0.83397 0.85135 0.85677 Alpha virt. eigenvalues -- 0.91308 0.92294 0.98794 1.00935 1.05518 Alpha virt. eigenvalues -- 1.08607 1.11718 1.16235 1.31979 1.36392 Alpha virt. eigenvalues -- 1.42539 1.46768 1.50132 1.72967 1.81562 Alpha virt. eigenvalues -- 1.85101 1.88169 1.95063 2.01501 2.18006 Alpha virt. eigenvalues -- 2.22055 2.24860 2.25508 2.26324 2.46138 Alpha virt. eigenvalues -- 2.47458 2.60114 2.64468 2.87820 2.99058 Alpha virt. eigenvalues -- 3.94044 4.10451 4.11048 4.30943 4.43631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.330404 0.323255 -0.084002 -0.084002 0.323255 -0.038649 2 C 0.323255 5.222824 0.592716 -0.047426 -0.063932 0.359397 3 C -0.084002 0.592716 4.803675 0.528387 -0.047426 -0.022854 4 C -0.084002 -0.047426 0.528387 4.803675 0.592716 0.004628 5 C 0.323255 -0.063932 -0.047426 0.592716 5.222824 0.002715 6 H -0.038649 0.359397 -0.022854 0.004628 0.002715 0.524929 7 H 0.007208 -0.050118 0.362520 -0.041946 0.006325 -0.003660 8 H 0.007208 0.006325 -0.041945 0.362520 -0.050118 -0.000121 9 H -0.038648 0.002715 0.004628 -0.022854 0.359397 -0.000068 7 8 9 1 S 0.007208 0.007208 -0.038648 2 C -0.050118 0.006325 0.002715 3 C 0.362520 -0.041945 0.004628 4 C -0.041946 0.362520 -0.022854 5 C 0.006325 -0.050118 0.359397 6 H -0.003660 -0.000121 -0.000068 7 H 0.581619 -0.002616 -0.000121 8 H -0.002616 0.581618 -0.003660 9 H -0.000121 -0.003660 0.524929 Mulliken atomic charges: 1 1 S 0.253969 2 C -0.345757 3 C -0.095699 4 C -0.095699 5 C -0.345757 6 H 0.173683 7 H 0.140789 8 H 0.140789 9 H 0.173683 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.253969 2 C -0.172074 3 C 0.045090 4 C 0.045090 5 C -0.172074 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.052951 2 C -0.002255 3 C -0.084668 4 C -0.084668 5 C -0.002256 6 H 0.069428 7 H 0.043971 8 H 0.043971 9 H 0.069428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.052951 2 C 0.067172 3 C -0.040697 4 C -0.040697 5 C 0.067172 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 401.7628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6337 Y= 0.0000 Z= -0.1147 Tot= 0.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3679 YY= -30.9686 ZZ= -39.4608 XY= 0.0000 XZ= -0.0115 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5646 YY= 3.9638 ZZ= -4.5283 XY= 0.0000 XZ= -0.0115 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8040 YYY= 0.0000 ZZZ= -0.1790 XYY= 1.9781 XXY= 0.0000 XXZ= -0.1801 XZZ= 1.4750 YZZ= 0.0000 YYZ= -0.1315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0107 YYYY= -193.1707 ZZZZ= -44.8317 XXXY= 0.0000 XXXZ= -0.0153 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0560 ZZZY= 0.0000 XXYY= -76.4947 XXZZ= -59.7136 YYZZ= -48.8782 XXYZ= 0.0000 YYXZ= 0.0190 ZZXY= 0.0000 N-N= 2.016723152246D+02 E-N=-1.707743367119D+03 KE= 5.501593760186D+02 Exact polarizability: 66.209 0.000 59.934 0.023 0.000 23.871 Approx polarizability: 118.040 0.000 103.188 0.000 0.000 36.426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000101384 -0.000000111 -0.000188683 2 6 0.000345835 0.000011261 0.000480983 3 6 -0.000194892 -0.000178601 0.000204224 4 6 -0.000195235 0.000178850 0.000204225 5 6 0.000345263 -0.000011633 0.000480983 6 1 -0.000104374 -0.000020499 -0.000318140 7 1 0.000004191 0.000016638 -0.000272725 8 1 0.000004453 -0.000016561 -0.000272725 9 1 -0.000103857 0.000020656 -0.000318140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480983 RMS 0.000223221 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.5651443135D-06 Isotropic polarizability= 50.00 Bohr**3. 1 2 3 1 0.662070D+02 2 0.118928D-04 0.599355D+02 3 0.000000D+00 0.000000D+00 0.238710D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.6378644500D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.9768094561D-04 Max difference in off-diagonal hyperpolarizabilities= 7.5396339867D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.272443D+02 K= 2 block: 1 2 1 0.437672D-04 2 -0.876694D+01 -0.748530D-04 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.121897D+02 0.589069D-05 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -4.5100 -0.0045 -0.0045 -0.0037 3.4895 7.2029 Low frequencies --- 452.8002 574.6829 612.3504 Diagonal vibrational polarizability: 1.2400752 0.2952307 5.5094347 Diagonal vibrational hyperpolarizability: -5.8488656 0.0000370 0.0000000 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 -- 452.7999 574.6828 612.3504 Red. masses -- 5.0203 3.1094 9.9190 Frc consts -- 0.6064 0.6050 2.1914 IR Inten -- 0.8739 0.0000 0.3859 Raman Activ -- 1.4866 0.0219 6.9095 Depolar (P) -- 0.7500 0.7500 0.4119 Depolar (U) -- 0.8571 0.8571 0.5835 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.00 0.00 0.00 0.41 0.00 0.00 2 6 0.00 0.00 -0.35 0.00 0.00 0.20 -0.21 -0.19 0.00 3 6 0.00 0.00 0.16 0.00 0.00 -0.24 -0.29 0.00 0.00 4 6 0.00 0.00 0.16 0.00 0.00 0.24 -0.29 0.00 0.00 5 6 0.00 0.00 -0.35 0.00 0.00 -0.20 -0.21 0.19 0.00 6 1 0.00 0.00 -0.51 0.00 0.00 -0.02 -0.42 -0.13 0.00 7 1 0.00 0.00 0.28 0.00 0.00 -0.64 -0.18 0.17 0.00 8 1 0.00 0.00 0.28 0.00 0.00 0.64 -0.18 -0.17 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.02 -0.42 0.13 0.00 4 5 6 A" A" A' Frequencies -- 684.1450 729.2578 747.5891 Red. masses -- 1.2738 1.1096 7.1285 Frc consts -- 0.3513 0.3477 2.3473 IR Inten -- 0.0000 106.2018 0.0607 Raman Activ -- 3.6677 1.2827 4.5657 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.24 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.05 0.25 -0.14 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.05 0.29 -0.18 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.05 -0.29 -0.18 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.25 -0.14 0.00 6 1 0.00 0.00 -0.69 0.00 0.00 -0.52 0.05 -0.08 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 -0.47 0.50 0.12 0.00 8 1 0.00 0.00 0.12 0.00 0.00 -0.47 -0.50 0.12 0.00 9 1 0.00 0.00 0.69 0.00 0.00 -0.52 -0.05 -0.08 0.00 7 8 9 A' A" A' Frequencies -- 838.1105 877.4954 880.0961 Red. masses -- 4.3665 1.2216 4.4545 Frc consts -- 1.8071 0.5542 2.0329 IR Inten -- 23.9205 0.5911 0.9235 Raman Activ -- 12.9518 0.6978 0.0008 Depolar (P) -- 0.1433 0.7500 0.7500 Depolar (U) -- 0.2507 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 0.00 2 6 -0.12 0.35 0.00 0.00 0.00 -0.06 0.01 0.30 0.00 3 6 0.04 0.03 0.00 0.00 0.00 0.08 0.16 -0.16 0.00 4 6 0.04 -0.03 0.00 0.00 0.00 0.08 -0.16 -0.16 0.00 5 6 -0.12 -0.35 0.00 0.00 0.00 -0.06 -0.01 0.30 0.00 6 1 -0.27 0.41 0.00 0.00 0.00 0.48 -0.36 0.40 0.00 7 1 -0.18 -0.29 0.00 0.00 0.00 -0.51 0.11 -0.23 0.00 8 1 -0.18 0.29 0.00 0.00 0.00 -0.51 -0.11 -0.23 0.00 9 1 -0.27 -0.41 0.00 0.00 0.00 0.48 0.36 0.40 0.00 10 11 12 A" A' A' Frequencies -- 918.4126 1060.9344 1118.1287 Red. masses -- 1.3157 1.9400 1.0848 Frc consts -- 0.6539 1.2866 0.7991 IR Inten -- 0.0000 1.5564 4.2820 Raman Activ -- 1.3047 8.2063 11.0062 Depolar (P) -- 0.7500 0.1060 0.4731 Depolar (U) -- 0.8571 0.1916 0.6424 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.04 0.03 0.07 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.11 -0.08 0.17 0.00 0.05 0.01 0.00 4 6 0.00 0.00 -0.11 -0.08 -0.17 0.00 0.05 -0.01 0.00 5 6 0.00 0.00 0.04 0.03 -0.07 0.00 -0.02 0.01 0.00 6 1 0.00 0.00 0.24 0.40 -0.02 0.00 -0.48 0.12 0.00 7 1 0.00 0.00 -0.66 0.14 0.53 0.00 0.31 0.39 0.00 8 1 0.00 0.00 0.66 0.14 -0.53 0.00 0.31 -0.39 0.00 9 1 0.00 0.00 -0.24 0.40 0.02 0.00 -0.48 -0.12 0.00 13 14 15 A' A' A' Frequencies -- 1120.5889 1288.8962 1413.5757 Red. masses -- 1.1464 1.3644 2.1238 Frc consts -- 0.8481 1.3355 2.5003 IR Inten -- 3.3782 10.5110 0.3890 Raman Activ -- 9.8103 0.0000 4.7281 Depolar (P) -- 0.7500 0.7500 0.0637 Depolar (U) -- 0.8571 0.8571 0.1198 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.05 0.05 0.00 0.10 -0.04 0.00 0.17 -0.02 0.00 3 6 -0.02 -0.03 0.00 0.00 0.06 0.00 -0.08 0.12 0.00 4 6 0.02 -0.03 0.00 0.00 0.06 0.00 -0.08 -0.12 0.00 5 6 -0.05 0.05 0.00 -0.10 -0.04 0.00 0.17 0.02 0.00 6 1 0.56 -0.09 0.00 -0.42 0.11 0.00 -0.50 0.18 0.00 7 1 -0.23 -0.35 0.00 -0.33 -0.43 0.00 -0.34 -0.22 0.00 8 1 0.23 -0.35 0.00 0.33 -0.43 0.00 -0.34 0.22 0.00 9 1 -0.56 -0.09 0.00 0.42 0.11 0.00 -0.50 -0.18 0.00 16 17 18 A' A' A' Frequencies -- 1470.3527 1580.8470 3217.8195 Red. masses -- 6.0743 4.6292 1.0877 Frc consts -- 7.7374 6.8162 6.6355 IR Inten -- 11.1705 0.0192 5.6134 Raman Activ -- 35.8470 0.1156 96.1688 Depolar (P) -- 0.3836 0.7500 0.7500 Depolar (U) -- 0.5545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.21 -0.15 0.00 0.24 0.07 0.00 0.00 -0.01 0.00 3 6 0.24 0.33 0.00 -0.29 -0.13 0.00 -0.05 0.03 0.00 4 6 0.24 -0.33 0.00 0.29 -0.13 0.00 0.05 0.03 0.00 5 6 -0.21 0.15 0.00 -0.24 0.07 0.00 0.00 -0.01 0.00 6 1 -0.03 -0.23 0.00 -0.11 0.22 0.00 0.03 0.11 0.00 7 1 -0.24 -0.39 0.00 0.11 0.51 0.00 0.58 -0.38 0.00 8 1 -0.24 0.39 0.00 -0.11 0.51 0.00 -0.58 -0.38 0.00 9 1 -0.03 0.23 0.00 0.11 0.22 0.00 -0.03 0.11 0.00 19 20 21 A' A' A' Frequencies -- 3231.4252 3270.5156 3272.3644 Red. masses -- 1.0940 1.0950 1.0992 Frc consts -- 6.7306 6.9011 6.9349 IR Inten -- 7.0108 1.0950 1.6746 Raman Activ -- 125.3222 5.1731 223.4894 Depolar (P) -- 0.2443 0.7500 0.2136 Depolar (U) -- 0.3927 0.8571 0.3521 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 0.00 3 6 0.05 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 4 6 0.05 0.04 0.00 0.01 0.00 0.00 0.02 0.01 0.00 5 6 0.00 -0.01 0.00 -0.02 0.06 0.00 -0.02 0.06 0.00 6 1 -0.04 -0.16 0.00 -0.19 -0.67 0.00 0.19 0.66 0.00 7 1 -0.57 0.38 0.00 0.10 -0.06 0.00 -0.14 0.09 0.00 8 1 -0.57 -0.38 0.00 -0.10 -0.06 0.00 -0.14 -0.09 0.00 9 1 -0.04 0.16 0.00 0.19 -0.67 0.00 0.19 -0.66 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 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 Molecular mass: 84.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 226.52559 337.07524 563.60084 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38236 0.25696 0.15368 Rotational constants (GHZ): 7.96705 5.35412 3.20216 Zero-point vibrational energy 175614.1 (Joules/Mol) 41.97278 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 651.48 826.84 881.03 984.33 1049.24 (Kelvin) 1075.61 1205.85 1262.52 1266.26 1321.39 1526.45 1608.74 1612.28 1854.43 2033.82 2115.51 2274.48 4629.72 4649.29 4705.54 4708.20 Zero-point correction= 0.066888 (Hartree/Particle) Thermal correction to Energy= 0.070964 Thermal correction to Enthalpy= 0.071908 Thermal correction to Gibbs Free Energy= 0.039647 Sum of electronic and zero-point Energies= -552.935740 Sum of electronic and thermal Energies= -552.931664 Sum of electronic and thermal Enthalpies= -552.930720 Sum of electronic and thermal Free Energies= -552.962981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.530 15.145 67.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.198 Rotational 0.889 2.981 25.268 Vibrational 42.753 9.183 3.432 Vibration 1 0.811 1.355 0.787 Vibration 2 0.931 1.086 0.495 Vibration 3 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.580343D-18 -18.236315 -41.990668 Total V=0 0.338775D+13 12.529912 28.851188 Vib (Bot) 0.258244D-30 -30.587970 -70.431404 Vib (Bot) 1 0.377865D+00 -0.422664 -0.973220 Vib (Bot) 2 0.266569D+00 -0.574190 -1.322121 Vib (Bot) 3 0.240745D+00 -0.618443 -1.424019 Vib (V=0) 0.150750D+01 0.178257 0.410452 Vib (V=0) 1 0.112672D+01 0.051817 0.119313 Vib (V=0) 2 0.106662D+01 0.028010 0.064496 Vib (V=0) 3 0.105494D+01 0.023228 0.053484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302622D+08 7.480900 17.225409 Rotational 0.742599D+05 4.870754 11.215326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073857 0.000000000 0.000069681 2 6 -0.000258547 0.000000000 -0.000228457 3 6 0.000264099 0.000000000 0.000003689 4 6 0.000018542 0.000000000 0.000263895 5 6 -0.000241897 0.000000000 -0.000245232 6 1 0.000090222 0.000000000 0.000056383 7 1 -0.000014589 0.000000000 0.000008525 8 1 0.000007452 0.000000000 -0.000015167 9 1 0.000060861 0.000000000 0.000086684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264099 RMS 0.000123357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000074( 1) 0.000000( 10) 0.000070( 19) 2 C -0.000259( 2) 0.000000( 11) -0.000228( 20) 3 C 0.000264( 3) 0.000000( 12) 0.000004( 21) 4 C 0.000019( 4) 0.000000( 13) 0.000264( 22) 5 C -0.000242( 5) 0.000000( 14) -0.000245( 23) 6 H 0.000090( 6) 0.000000( 15) 0.000056( 24) 7 H -0.000015( 7) 0.000000( 16) 0.000009( 25) 8 H 0.000007( 8) 0.000000( 17) -0.000015( 26) 9 H 0.000061( 9) 0.000000( 18) 0.000087( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000264099 RMS 0.000123357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.02310 0.02446 0.04684 0.04820 0.04883 Eigenvalues --- 0.05149 0.05673 0.12792 0.14668 0.14867 Eigenvalues --- 0.15319 0.21558 0.23925 0.32494 0.51300 Eigenvalues --- 0.60658 0.71576 0.91585 1.04836 1.23013 Eigenvalues --- 1.30720 Angle between quadratic step and forces= 60.05 degrees. Linear search not attempted -- first point. TrRot= -0.000108 0.000000 -0.000103 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.64725 0.00007 0.00000 -0.00005 -0.00016 -1.64740 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.55749 0.00007 0.00000 -0.00005 -0.00015 -1.55764 X2 -1.59862 -0.00026 0.00000 -0.00016 -0.00027 -1.59889 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.72313 -0.00023 0.00000 -0.00052 -0.00062 1.72250 X3 0.81891 0.00026 0.00000 0.00023 0.00012 0.81903 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 2.63399 0.00000 0.00000 -0.00013 -0.00024 2.63376 X4 2.67570 0.00002 0.00000 -0.00012 -0.00023 2.67547 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.67020 0.00026 0.00000 0.00024 0.00014 0.67034 X5 1.63095 -0.00024 0.00000 -0.00053 -0.00063 1.63031 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.69256 -0.00025 0.00000 -0.00013 -0.00024 -1.69279 X6 -3.35321 0.00009 0.00000 0.00095 0.00084 -3.35237 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 2.77187 0.00006 0.00000 0.00109 0.00099 2.77285 X7 1.27030 -0.00001 0.00000 -0.00050 -0.00061 1.26970 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 4.63358 0.00001 0.00000 0.00004 -0.00006 4.63352 X8 4.69742 0.00001 0.00000 0.00001 -0.00010 4.69732 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.00898 -0.00002 0.00000 -0.00050 -0.00060 1.00838 X9 2.57985 0.00006 0.00000 0.00114 0.00103 2.58088 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -3.50309 0.00009 0.00000 0.00088 0.00078 -3.50230 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-3.719643D-07 Optimization completed. -- Stationary point found. 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 12 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:07:05 2010.