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= 3772. 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 15-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; -------------------------------- 1,2,3-Thiadiazole (Diazosulfide) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.83371 0.00052 -0.8226 C -0.82409 -0.00036 0.88155 C 0.47365 0.00004 1.32196 N 1.40297 -0.00014 0.3117 N 0.93342 -0.00073 -0.86808 H -1.72185 -0.0005 1.48432 H 0.80911 0.00008 2.35095 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 -0.833711 0.000524 -0.822603 2 6 0 -0.824093 -0.000358 0.881553 3 6 0 0.473655 0.000038 1.321960 4 7 0 1.402972 -0.000135 0.311699 5 7 0 0.933420 -0.000728 -0.868084 6 1 0 -1.721851 -0.000499 1.484317 7 1 0 0.809115 0.000075 2.350947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.704183 0.000000 3 C 2.511644 1.370441 0.000000 4 N 2.507866 2.298815 1.372682 0.000000 5 N 1.767716 2.479936 2.237784 1.269791 0.000000 6 H 2.471978 1.081339 2.201501 3.337596 3.547429 7 H 3.573555 2.196927 1.082289 2.123958 3.221431 6 7 6 H 0.000000 7 H 2.675226 0.000000 Stoichiometry C2H2N2S Framework group C1[X(C2H2N2S)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.171192 -0.007732 -0.000256 2 6 0 0.024577 1.206508 0.000487 3 6 0 1.261597 0.616685 -0.000260 4 7 0 1.222617 -0.755443 -0.000230 5 7 0 0.063147 -1.273128 0.000572 6 1 0 -0.198116 2.264667 0.000796 7 1 0 2.219795 1.119879 -0.000461 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5837815 5.6747416 3.4162549 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -2.213231319081 -0.014610437369 -0.000483247989 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 -2.213231319081 -0.014610437369 -0.000483247989 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 -2.213231319081 -0.014610437369 -0.000483247989 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 -2.213231319081 -0.014610437369 -0.000483247989 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.213231319081 -0.014610437369 -0.000483247989 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.046444157187 2.279969714724 0.000920017346 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 0.046444157187 2.279969714724 0.000920017346 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 0.046444157187 2.279969714724 0.000920017346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.046444157187 2.279969714724 0.000920017346 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 2.384071916496 1.165366102675 -0.000490969954 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 2.384071916496 1.165366102675 -0.000490969954 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 2.384071916496 1.165366102675 -0.000490969954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 2.384071916496 1.165366102675 -0.000490969954 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 14 S 6 bf 50 - 50 2.310410849393 -1.427581128535 -0.000434650602 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 15 SP 3 bf 51 - 54 2.310410849393 -1.427581128535 -0.000434650602 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 16 SP 1 bf 55 - 58 2.310410849393 -1.427581128535 -0.000434650602 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 17 D 1 bf 59 - 64 2.310410849393 -1.427581128535 -0.000434650602 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 18 S 6 bf 65 - 65 0.119329713298 -2.405863642654 0.001080988406 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 19 SP 3 bf 66 - 69 0.119329713298 -2.405863642654 0.001080988406 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 20 SP 1 bf 70 - 73 0.119329713298 -2.405863642654 0.001080988406 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 21 D 1 bf 74 - 79 0.119329713298 -2.405863642654 0.001080988406 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 -0.374384372766 4.279600863161 0.001504866671 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 -0.374384372766 4.279600863161 0.001504866671 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 4.194805097123 2.116264628663 -0.000871547830 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 4.194805097123 2.116264628663 -0.000871547830 0.1612777588D+00 0.1000000000D+01 There are 83 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 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) 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) = -585.057930763 A.U. after 16 cycles Convg = 0.8146D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 20 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 132 with in-core refinement. Isotropic polarizability for W= 0.000000 43.67 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.93938 -14.40784 -14.39161 -10.25134 -10.24135 Alpha occ. eigenvalues -- -8.00025 -5.96428 -5.96023 -5.95745 -1.05490 Alpha occ. eigenvalues -- -0.83182 -0.79774 -0.63259 -0.58740 -0.52440 Alpha occ. eigenvalues -- -0.46224 -0.44540 -0.39175 -0.35774 -0.31536 Alpha occ. eigenvalues -- -0.27893 -0.26713 Alpha virt. eigenvalues -- -0.06214 -0.01615 0.02743 0.07576 0.10644 Alpha virt. eigenvalues -- 0.15197 0.22058 0.24475 0.29315 0.34710 Alpha virt. eigenvalues -- 0.34776 0.40322 0.43902 0.48951 0.52924 Alpha virt. eigenvalues -- 0.53970 0.58473 0.59094 0.65371 0.67748 Alpha virt. eigenvalues -- 0.72633 0.73763 0.78259 0.79171 0.80562 Alpha virt. eigenvalues -- 0.83932 0.88825 0.89796 0.91296 0.97196 Alpha virt. eigenvalues -- 0.98573 1.02717 1.09497 1.10817 1.31386 Alpha virt. eigenvalues -- 1.33880 1.40365 1.46096 1.51631 1.62305 Alpha virt. eigenvalues -- 1.71046 1.84830 1.88711 1.90352 1.96584 Alpha virt. eigenvalues -- 2.20467 2.23620 2.26105 2.30805 2.33390 Alpha virt. eigenvalues -- 2.42931 2.53914 2.56704 2.62979 2.89370 Alpha virt. eigenvalues -- 2.98040 3.60667 3.86345 3.94911 4.12791 Alpha virt. eigenvalues -- 4.30034 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.93938 -14.40784 -14.39161 -10.25134 -10.24135 1 1 S 1S 0.99611 0.00000 0.00000 -0.00001 -0.00001 2 2S 0.01487 0.00000 -0.00001 -0.00001 -0.00004 3 2PX 0.00008 -0.00004 0.00001 0.00000 0.00000 4 2PY 0.00001 0.00005 -0.00001 0.00001 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02415 -0.00012 0.00014 0.00005 -0.00046 7 3PX -0.00016 0.00015 -0.00009 0.00023 -0.00008 8 3PY -0.00002 -0.00023 0.00003 0.00011 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00266 -0.00033 -0.00038 0.00442 0.00090 11 4PX 0.00000 -0.00016 -0.00016 0.00223 0.00053 12 4PY 0.00003 0.00023 0.00005 0.00112 0.00026 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00848 0.00018 -0.00010 -0.00012 0.00014 15 5YY 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78 79 80 76 4ZZ 0.00097 77 4XY 0.00000 0.00312 78 4XZ 0.00000 0.00000 0.00131 79 4YZ 0.00000 0.00000 0.00000 0.00200 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.20893 81 2S 0.00000 0.00000 0.00000 0.00000 0.08917 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00000 0.00000 0.00000 -0.00022 81 82 83 81 2S 0.10541 82 7 H 1S -0.00024 0.21357 83 2S -0.00039 0.09777 0.12066 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98849 3 2PX 1.98899 4 2PY 1.98724 5 2PZ 1.99079 6 3S 1.45310 7 3PX 1.02562 8 3PY 0.81226 9 3PZ 1.10859 10 4S 0.42740 11 4PX 0.19495 12 4PY 0.09115 13 4PZ 0.50234 14 5XX 0.00208 15 5YY 0.00517 16 5ZZ -0.01944 17 5XY 0.04485 18 5XZ 0.00780 19 5YZ 0.01471 20 2 C 1S 1.99191 21 2S 0.71332 22 2PX 0.71836 23 2PY 0.74576 24 2PZ 0.58139 25 3S 0.60000 26 3PX 0.24195 27 3PY 0.27479 28 3PZ 0.46272 29 4XX 0.00004 30 4YY 0.01906 31 4ZZ -0.02485 32 4XY 0.01230 33 4XZ 0.00674 34 4YZ 0.00297 35 3 C 1S 1.99169 36 2S 0.72096 37 2PX 0.76734 38 2PY 0.68923 39 2PZ 0.60952 40 3S 0.43521 41 3PX 0.17880 42 3PY 0.11977 43 3PZ 0.41740 44 4XX 0.01367 45 4YY 0.00773 46 4ZZ -0.02556 47 4XY 0.01703 48 4XZ 0.00404 49 4YZ 0.00663 50 4 N 1S 1.99234 51 2S 0.83613 52 2PX 0.86270 53 2PY 0.84941 54 2PZ 0.65941 55 3S 0.91218 56 3PX 0.31564 57 3PY 0.31756 58 3PZ 0.42972 59 4XX -0.00353 60 4YY 0.00231 61 4ZZ -0.01708 62 4XY 0.01281 63 4XZ 0.01097 64 4YZ 0.00758 65 5 N 1S 1.99274 66 2S 0.87548 67 2PX 0.70057 68 2PY 0.85602 69 2PZ 0.68578 70 3S 0.96519 71 3PX 0.22184 72 3PY 0.48141 73 3PZ 0.47477 74 4XX 0.00771 75 4YY -0.01233 76 4ZZ -0.01793 77 4XY 0.02042 78 4XZ 0.00986 79 4YZ 0.00626 80 6 H 1S 0.51779 81 2S 0.27802 82 7 H 1S 0.52629 83 2S 0.29732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354159 0.359294 -0.118584 -0.084254 0.136704 -0.027465 2 C 0.359294 5.259012 0.507832 -0.037737 -0.040445 0.345490 3 C -0.118584 0.507832 4.934493 0.363734 -0.083003 -0.020607 4 N -0.084254 -0.037737 0.363734 6.641624 0.339413 0.003830 5 N 0.136704 -0.040445 -0.083003 0.339413 6.906706 0.002737 6 H -0.027465 0.345490 -0.020607 0.003830 0.002737 0.492673 7 H 0.004893 -0.047006 0.369608 -0.038461 0.005662 -0.000847 7 1 S 0.004893 2 C -0.047006 3 C 0.369608 4 N -0.038461 5 N 0.005662 6 H -0.000847 7 H 0.529758 Mulliken atomic charges: 1 1 S 0.375252 2 C -0.346440 3 C 0.046527 4 N -0.188148 5 N -0.267775 6 H 0.204190 7 H 0.176393 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.375252 2 C -0.142251 3 C 0.222921 4 N -0.188148 5 N -0.267775 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.070202 2 C 0.022930 3 C 0.020653 4 N -0.289580 5 N 0.126318 6 H 0.109495 7 H 0.080386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.070202 2 C 0.132425 3 C 0.101039 4 N -0.289580 5 N 0.126318 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.7156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3934 Y= 3.4300 Z= -0.0009 Tot= 3.4525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0558 YY= -34.8586 ZZ= -36.1396 XY= 2.3290 XZ= 0.0008 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9622 YY= 0.1594 ZZ= -1.1216 XY= 2.3290 XZ= 0.0008 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9299 YYY= 12.8873 ZZZ= -0.0012 XYY= -2.6251 XXY= 5.0812 XXZ= -0.0050 XZZ= -0.2148 YZZ= -1.6409 YYZ= 0.0012 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.8984 YYYY= -183.2513 ZZZZ= -38.3106 XXXY= 13.8035 XXXZ= 0.0021 YYYX= 0.0312 YYYZ= 0.0120 ZZZX= 0.0010 ZZZY= -0.0003 XXYY= -72.2651 XXZZ= -51.1687 YYZZ= -39.8976 XXYZ= -0.0030 YYXZ= 0.0013 ZZXY= -0.7344 N-N= 2.060688510669D+02 E-N=-1.792736848263D+03 KE= 5.820507344973D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.93938 120.97892 2 (A)--O -14.40784 21.96563 3 (A)--O -14.39161 21.96232 4 (A)--O -10.25134 15.88054 5 (A)--O -10.24135 15.87939 6 (A)--O -8.00025 18.50078 7 (A)--O -5.96428 17.50235 8 (A)--O -5.96023 17.50310 9 (A)--O -5.95745 17.52500 10 (A)--O -1.05490 2.03378 11 (A)--O -0.83182 2.03844 12 (A)--O -0.79774 2.08297 13 (A)--O -0.63259 1.89753 14 (A)--O -0.58740 1.82939 15 (A)--O -0.52440 1.26954 16 (A)--O -0.46224 1.67293 17 (A)--O -0.44540 1.34581 18 (A)--O -0.39175 1.90791 19 (A)--O -0.35774 1.85740 20 (A)--O -0.31536 1.63089 21 (A)--O -0.27893 1.51313 22 (A)--O -0.26713 2.24762 23 (A)--V -0.06214 1.91651 24 (A)--V -0.01615 1.95824 25 (A)--V 0.02743 1.75976 26 (A)--V 0.07576 1.83783 27 (A)--V 0.10644 1.02253 28 (A)--V 0.15197 1.20846 29 (A)--V 0.22058 1.79394 30 (A)--V 0.24475 1.62022 31 (A)--V 0.29315 1.83555 32 (A)--V 0.34710 2.53518 33 (A)--V 0.34776 2.10304 34 (A)--V 0.40322 2.81042 35 (A)--V 0.43902 2.51130 36 (A)--V 0.48951 1.96395 37 (A)--V 0.52924 2.05914 38 (A)--V 0.53970 2.23960 39 (A)--V 0.58473 2.32965 40 (A)--V 0.59094 2.51157 41 (A)--V 0.65371 2.43032 42 (A)--V 0.67748 2.42468 43 (A)--V 0.72633 2.37973 44 (A)--V 0.73763 2.27448 45 (A)--V 0.78259 2.54330 46 (A)--V 0.79171 2.41578 47 (A)--V 0.80562 2.54239 48 (A)--V 0.83932 2.60920 49 (A)--V 0.88825 2.48991 50 (A)--V 0.89796 2.39718 51 (A)--V 0.91296 2.49014 52 (A)--V 0.97196 2.73853 53 (A)--V 0.98573 2.47037 54 (A)--V 1.02717 2.63891 55 (A)--V 1.09497 2.46846 56 (A)--V 1.10817 2.32103 57 (A)--V 1.31386 2.52386 58 (A)--V 1.33880 2.54387 59 (A)--V 1.40365 2.61060 60 (A)--V 1.46096 2.50111 61 (A)--V 1.51631 2.78373 62 (A)--V 1.62305 2.97477 63 (A)--V 1.71046 2.93784 64 (A)--V 1.84830 3.11508 65 (A)--V 1.88711 3.50368 66 (A)--V 1.90352 3.41591 67 (A)--V 1.96584 3.59457 68 (A)--V 2.20467 3.88662 69 (A)--V 2.23620 3.50713 70 (A)--V 2.26105 4.18155 71 (A)--V 2.30805 3.97623 72 (A)--V 2.33390 3.56134 73 (A)--V 2.42931 3.93371 74 (A)--V 2.53914 3.81816 75 (A)--V 2.56704 4.33778 76 (A)--V 2.62979 4.55283 77 (A)--V 2.89370 4.90114 78 (A)--V 2.98040 4.72228 79 (A)--V 3.60667 9.69553 80 (A)--V 3.86345 10.69340 81 (A)--V 3.94911 11.93622 82 (A)--V 4.12791 10.35300 83 (A)--V 4.30034 10.13296 Total kinetic energy from orbitals= 5.820507344973D+02 Exact polarizability: 59.557 -0.525 49.206 -0.002 0.002 22.257 Approx polarizability: 123.516 -9.554 99.047 -0.005 0.001 34.766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000155843 -0.000131944 -0.000105168 2 6 0.000388783 0.000100228 0.000167462 3 6 -0.000291943 -0.000040727 -0.000309477 4 7 0.000159727 -0.000085817 0.000485665 5 7 -0.000455622 0.000148043 -0.000173090 6 1 -0.000068196 0.000013424 -0.000026516 7 1 0.000111407 -0.000003207 -0.000038875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485665 RMS 0.000215179 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000156( 1) -0.000132( 8) -0.000105( 15) 2 C 0.000389( 2) 0.000100( 9) 0.000167( 16) 3 C -0.000292( 3) -0.000041( 10) -0.000309( 17) 4 N 0.000160( 4) -0.000086( 11) 0.000486( 18) 5 N -0.000456( 5) 0.000148( 12) -0.000173( 19) 6 H -0.000068( 6) 0.000013( 13) -0.000027( 20) 7 H 0.000111( 7) -0.000003( 14) -0.000039( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000485665 RMS 0.000215179 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.058329555 A.U. after 10 cycles Convg = 0.9956D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93927 -14.40780 -14.39208 -10.25157 -10.24250 Alpha occ. eigenvalues -- -7.99999 -5.96404 -5.95994 -5.95720 -1.05527 Alpha occ. eigenvalues -- -0.83188 -0.79831 -0.63294 -0.58797 -0.52546 Alpha occ. eigenvalues -- -0.46268 -0.44590 -0.39145 -0.35824 -0.31521 Alpha occ. eigenvalues -- -0.27928 -0.26757 Alpha virt. eigenvalues -- -0.06212 -0.01483 0.02625 0.07674 0.10473 Alpha virt. eigenvalues -- 0.14921 0.21925 0.24516 0.29507 0.34947 Alpha virt. eigenvalues -- 0.35008 0.40401 0.43853 0.48866 0.52812 Alpha virt. eigenvalues -- 0.53847 0.58426 0.58872 0.65348 0.67646 Alpha virt. eigenvalues -- 0.72587 0.73644 0.78291 0.79133 0.80553 Alpha virt. eigenvalues -- 0.83655 0.88802 0.89657 0.91265 0.97211 Alpha virt. eigenvalues -- 0.98508 1.02646 1.09436 1.10783 1.31296 Alpha virt. eigenvalues -- 1.33807 1.40257 1.45989 1.51573 1.62211 Alpha virt. eigenvalues -- 1.71022 1.84807 1.88642 1.90283 1.96499 Alpha virt. eigenvalues -- 2.20450 2.23542 2.26043 2.30746 2.33291 Alpha virt. eigenvalues -- 2.42875 2.53836 2.56620 2.62899 2.89269 Alpha virt. eigenvalues -- 2.97942 3.60644 3.86286 3.94930 4.12728 Alpha virt. eigenvalues -- 4.29943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327496 0.359563 -0.116470 -0.084652 0.142289 -0.026946 2 C 0.359563 5.257321 0.508418 -0.038658 -0.039039 0.346043 3 C -0.116470 0.508418 4.938407 0.363484 -0.084526 -0.021391 4 N -0.084652 -0.038658 0.363484 6.651034 0.338748 0.003861 5 N 0.142289 -0.039039 -0.084526 0.338748 6.902857 0.002722 6 H -0.026946 0.346043 -0.021391 0.003861 0.002722 0.491125 7 H 0.004906 -0.047179 0.367975 -0.039224 0.005761 -0.000865 7 1 S 0.004906 2 C -0.047179 3 C 0.367975 4 N -0.039224 5 N 0.005761 6 H -0.000865 7 H 0.542122 Mulliken atomic charges: 1 1 S 0.393814 2 C -0.346469 3 C 0.044103 4 N -0.194592 5 N -0.268812 6 H 0.205451 7 H 0.166504 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.393814 2 C -0.141017 3 C 0.210608 4 N -0.194592 5 N -0.268812 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.048787 2 C 0.022873 3 C 0.018360 4 N -0.295464 5 N 0.120534 6 H 0.110600 7 H 0.071883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.048787 2 C 0.133473 3 C 0.090244 4 N -0.295464 5 N 0.120534 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.7512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6793 Y= 3.4322 Z= -0.0009 Tot= 3.4988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1065 YY= -34.8812 ZZ= -36.1143 XY= 2.2835 XZ= 0.0009 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9275 YY= 0.1528 ZZ= -1.0803 XY= 2.2835 XZ= 0.0009 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3965 YYY= 12.9255 ZZZ= -0.0012 XYY= -2.9452 XXY= 4.9803 XXZ= -0.0050 XZZ= -0.4001 YZZ= -1.6441 YYZ= 0.0013 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.3746 YYYY= -183.2601 ZZZZ= -38.2190 XXXY= 13.4046 XXXZ= 0.0025 YYYX= -0.1245 YYYZ= 0.0121 ZZZX= 0.0012 ZZZY= -0.0003 XXYY= -72.5163 XXZZ= -51.1215 YYZZ= -39.8887 XXYZ= -0.0029 YYXZ= 0.0014 ZZXY= -0.7576 N-N= 2.060688510669D+02 E-N=-1.792724499663D+03 KE= 5.820488391390D+02 Exact polarizability: 59.458 -0.417 49.188 -0.002 0.002 22.238 Approx polarizability: 123.061 -9.211 98.971 -0.005 0.001 34.743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000714632 -0.000791266 0.000132969 2 6 0.000030156 -0.000321661 -0.000100529 3 6 -0.000741398 -0.000344909 0.000040846 4 7 0.002153719 0.000524238 0.000085059 5 7 -0.001924963 0.000968669 -0.000148113 6 1 -0.000295596 0.000023357 -0.000013418 7 1 0.000063448 -0.000058429 0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153719 RMS 0.000743900 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.057744652 A.U. after 10 cycles Convg = 0.9601D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93952 -14.40789 -14.39118 -10.25111 -10.24022 Alpha occ. eigenvalues -- -8.00054 -5.96455 -5.96055 -5.95772 -1.05455 Alpha occ. eigenvalues -- -0.83179 -0.79719 -0.63226 -0.58688 -0.52336 Alpha occ. eigenvalues -- -0.46180 -0.44494 -0.39206 -0.35725 -0.31553 Alpha occ. eigenvalues -- -0.27860 -0.26671 Alpha virt. eigenvalues -- -0.06217 -0.01750 0.02860 0.07473 0.10764 Alpha virt. eigenvalues -- 0.15520 0.22183 0.24433 0.29118 0.34480 Alpha virt. eigenvalues -- 0.34543 0.40245 0.43951 0.49033 0.53031 Alpha virt. eigenvalues -- 0.54092 0.58520 0.59316 0.65396 0.67844 Alpha virt. eigenvalues -- 0.72675 0.73879 0.78220 0.79209 0.80566 Alpha virt. eigenvalues -- 0.84213 0.88847 0.89935 0.91331 0.97177 Alpha virt. eigenvalues -- 0.98636 1.02788 1.09557 1.10854 1.31476 Alpha virt. eigenvalues -- 1.33952 1.40470 1.46202 1.51686 1.62397 Alpha virt. eigenvalues -- 1.71068 1.84852 1.88779 1.90420 1.96666 Alpha virt. eigenvalues -- 2.20483 2.23697 2.26165 2.30862 2.33486 Alpha virt. eigenvalues -- 2.42984 2.53990 2.56786 2.63058 2.89469 Alpha virt. eigenvalues -- 2.98137 3.60687 3.86401 3.94890 4.12852 Alpha virt. eigenvalues -- 4.30124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.381248 0.358902 -0.120707 -0.083805 0.130859 -0.027994 2 C 0.358902 5.260857 0.507172 -0.036812 -0.041849 0.344941 3 C -0.120707 0.507172 4.930816 0.363884 -0.081419 -0.019819 4 N -0.083805 -0.036812 0.363884 6.632372 0.339960 0.003798 5 N 0.130859 -0.041849 -0.081419 0.339960 6.910837 0.002753 6 H -0.027994 0.344941 -0.019819 0.003798 0.002753 0.494213 7 H 0.004877 -0.046825 0.371020 -0.037722 0.005567 -0.000830 7 1 S 0.004877 2 C -0.046825 3 C 0.371020 4 N -0.037722 5 N 0.005567 6 H -0.000830 7 H 0.517755 Mulliken atomic charges: 1 1 S 0.356620 2 C -0.346386 3 C 0.049053 4 N -0.181676 5 N -0.266707 6 H 0.202937 7 H 0.186159 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.356620 2 C -0.143448 3 C 0.235212 4 N -0.181676 5 N -0.266707 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.091757 2 C 0.022953 3 C 0.022984 4 N -0.283625 5 N 0.132173 6 H 0.108435 7 H 0.088836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.091757 2 C 0.131388 3 C 0.111821 4 N -0.283625 5 N 0.132173 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.6831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1071 Y= 3.4272 Z= -0.0009 Tot= 3.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0087 YY= -34.8363 ZZ= -36.1654 XY= 2.3737 XZ= 0.0007 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9948 YY= 0.1672 ZZ= -1.1620 XY= 2.3737 XZ= 0.0007 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2577 YYY= 12.8476 ZZZ= -0.0012 XYY= -2.3049 XXY= 5.1789 XXZ= -0.0051 XZZ= -0.0293 YZZ= -1.6380 YYZ= 0.0012 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.4587 YYYY= -183.2430 ZZZZ= -38.4038 XXXY= 14.1956 XXXZ= 0.0018 YYYX= 0.1844 YYYZ= 0.0120 ZZZX= 0.0009 ZZZY= -0.0003 XXYY= -72.0202 XXZZ= -51.2190 YYZZ= -39.9074 XXYZ= -0.0030 YYXZ= 0.0012 ZZXY= -0.7116 N-N= 2.060688510669D+02 E-N=-1.792748366511D+03 KE= 5.820524683708D+02 Exact polarizability: 59.665 -0.633 49.227 -0.002 0.002 22.279 Approx polarizability: 123.995 -9.899 99.127 -0.005 0.001 34.790 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000707868 0.000436473 0.000130838 2 6 0.000759893 0.000024540 -0.000100123 3 6 -0.000106007 0.000306963 0.000040780 4 7 -0.001240852 -0.000066633 0.000086433 5 7 0.001062566 -0.000594437 -0.000147717 6 1 0.000158414 0.000034252 -0.000013395 7 1 0.000073854 -0.000141159 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240852 RMS 0.000463505 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.055468579 A.U. after 11 cycles Convg = 0.3679D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93961 -14.40798 -14.39155 -10.25283 -10.24276 Alpha occ. eigenvalues -- -8.00049 -5.96452 -5.96047 -5.95768 -1.05499 Alpha occ. eigenvalues -- -0.83271 -0.79826 -0.63383 -0.58834 -0.52593 Alpha occ. eigenvalues -- -0.46379 -0.44550 -0.39242 -0.35714 -0.31593 Alpha occ. eigenvalues -- -0.27957 -0.26659 Alpha virt. eigenvalues -- -0.06250 -0.01642 0.02655 0.07383 0.10257 Alpha virt. eigenvalues -- 0.14830 0.21961 0.24366 0.29324 0.34594 Alpha virt. eigenvalues -- 0.34762 0.40272 0.43849 0.48826 0.52744 Alpha virt. eigenvalues -- 0.53794 0.58341 0.59047 0.65349 0.67897 Alpha virt. eigenvalues -- 0.72616 0.73898 0.78197 0.79187 0.80246 Alpha virt. eigenvalues -- 0.83755 0.88931 0.89888 0.91130 0.97170 Alpha virt. eigenvalues -- 0.98445 1.02581 1.09554 1.10719 1.31318 Alpha virt. eigenvalues -- 1.33805 1.40290 1.46117 1.51629 1.62295 Alpha virt. eigenvalues -- 1.70975 1.84792 1.88612 1.90250 1.96467 Alpha virt. eigenvalues -- 2.20442 2.23502 2.25999 2.30788 2.33369 Alpha virt. eigenvalues -- 2.42906 2.53912 2.56718 2.62874 2.89355 Alpha virt. eigenvalues -- 2.97988 3.60729 3.86362 3.94880 4.12662 Alpha virt. eigenvalues -- 4.29883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.356900 0.358684 -0.120627 -0.082597 0.133839 -0.027764 2 C 0.358684 5.269050 0.502747 -0.037090 -0.040313 0.344004 3 C -0.120627 0.502747 4.943739 0.360137 -0.081207 -0.021583 4 N -0.082597 -0.037090 0.360137 6.637511 0.339849 0.003922 5 N 0.133839 -0.040313 -0.081207 0.339849 6.897466 0.002792 6 H -0.027764 0.344004 -0.021583 0.003922 0.002792 0.505356 7 H 0.004882 -0.048579 0.369246 -0.038376 0.005715 -0.000808 7 1 S 0.004882 2 C -0.048579 3 C 0.369246 4 N -0.038376 5 N 0.005715 6 H -0.000808 7 H 0.536231 Mulliken atomic charges: 1 1 S 0.376683 2 C -0.348504 3 C 0.047548 4 N -0.183356 5 N -0.258141 6 H 0.194081 7 H 0.171689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.376683 2 C -0.154423 3 C 0.219237 4 N -0.183356 5 N -0.258141 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.071828 2 C 0.020011 3 C 0.024423 4 N -0.290241 5 N 0.139965 6 H 0.101338 7 H 0.076333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.071828 2 C 0.121348 3 C 0.100756 4 N -0.290241 5 N 0.139965 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.8028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3909 Y= 3.1934 Z= -0.0009 Tot= 3.2172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0785 YY= -34.9481 ZZ= -36.1447 XY= 2.3008 XZ= 0.0008 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9786 YY= 0.1090 ZZ= -1.0876 XY= 2.3008 XZ= 0.0008 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8529 YYY= 11.9118 ZZZ= -0.0013 XYY= -2.6198 XXY= 4.7569 XXZ= -0.0050 XZZ= -0.2184 YZZ= -1.7588 YYZ= 0.0012 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.1939 YYYY= -184.2058 ZZZZ= -38.3233 XXXY= 13.6049 XXXZ= 0.0021 YYYX= -0.0499 YYYZ= 0.0115 ZZZX= 0.0010 ZZZY= -0.0004 XXYY= -72.4007 XXZZ= -51.1761 YYZZ= -39.9428 XXYZ= -0.0029 YYXZ= 0.0014 ZZXY= -0.7436 N-N= 2.060688510669D+02 E-N=-1.792710069295D+03 KE= 5.820519434893D+02 Exact polarizability: 59.667 -0.544 49.304 -0.002 0.002 22.257 Approx polarizability: 123.906 -9.617 99.126 -0.005 0.001 34.773 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000494919 -0.000100756 0.000131686 2 6 0.000426544 -0.000275953 -0.000100284 3 6 -0.000508908 0.000158016 0.000040859 4 7 -0.000330642 -0.000018491 0.000086186 5 7 0.000732175 0.000506414 -0.000148141 6 1 0.000001262 -0.000022577 -0.000013556 7 1 0.000174487 -0.000246653 0.000003251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732175 RMS 0.000296790 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.060568668 A.U. after 11 cycles Convg = 0.3675D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93916 -14.40771 -14.39169 -10.24987 -10.23995 Alpha occ. eigenvalues -- -8.00002 -5.96406 -5.96001 -5.95723 -1.05482 Alpha occ. eigenvalues -- -0.83096 -0.79724 -0.63138 -0.58649 -0.52290 Alpha occ. eigenvalues -- -0.46067 -0.44534 -0.39108 -0.35835 -0.31480 Alpha occ. eigenvalues -- -0.27831 -0.26769 Alpha virt. eigenvalues -- -0.06180 -0.01589 0.02832 0.07735 0.11051 Alpha virt. eigenvalues -- 0.15569 0.22153 0.24580 0.29302 0.34789 Alpha virt. eigenvalues -- 0.34829 0.40372 0.43955 0.49070 0.53102 Alpha virt. eigenvalues -- 0.54150 0.58601 0.59139 0.65394 0.67594 Alpha virt. eigenvalues -- 0.72648 0.73620 0.78327 0.79155 0.80874 Alpha virt. eigenvalues -- 0.84105 0.88718 0.89702 0.91473 0.97217 Alpha virt. eigenvalues -- 0.98696 1.02853 1.09442 1.10919 1.31454 Alpha virt. eigenvalues -- 1.33953 1.40438 1.46075 1.51632 1.62313 Alpha virt. eigenvalues -- 1.71113 1.84868 1.88806 1.90456 1.96699 Alpha virt. eigenvalues -- 2.20491 2.23737 2.26210 2.30821 2.33410 Alpha virt. eigenvalues -- 2.42955 2.53915 2.56689 2.63083 2.89385 Alpha virt. eigenvalues -- 2.98092 3.60603 3.86327 3.94940 4.12918 Alpha virt. eigenvalues -- 4.30183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351524 0.359883 -0.116589 -0.085881 0.139480 -0.027165 2 C 0.359883 5.249290 0.512740 -0.038343 -0.040585 0.346747 3 C -0.116589 0.512740 4.925662 0.367169 -0.084766 -0.019668 4 N -0.085881 -0.038343 0.367169 6.645908 0.338880 0.003741 5 N 0.139480 -0.040585 -0.084766 0.338880 6.916123 0.002682 6 H -0.027165 0.346747 -0.019668 0.003741 0.002682 0.480378 7 H 0.004903 -0.045465 0.369921 -0.038540 0.005609 -0.000884 7 1 S 0.004903 2 C -0.045465 3 C 0.369921 4 N -0.038540 5 N 0.005609 6 H -0.000884 7 H 0.523378 Mulliken atomic charges: 1 1 S 0.373846 2 C -0.344267 3 C 0.045532 4 N -0.192934 5 N -0.277424 6 H 0.214169 7 H 0.181077 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.373846 2 C -0.130098 3 C 0.226609 4 N -0.192934 5 N -0.277424 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.068591 2 C 0.025960 3 C 0.016861 4 N -0.288870 5 N 0.112621 6 H 0.117571 7 H 0.084449 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.068591 2 C 0.143530 3 C 0.101310 4 N -0.288870 5 N 0.112621 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.6306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3959 Y= 3.6661 Z= -0.0009 Tot= 3.6874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0336 YY= -34.7714 ZZ= -36.1347 XY= 2.3574 XZ= 0.0008 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9463 YY= 0.2085 ZZ= -1.1548 XY= 2.3574 XZ= 0.0008 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0066 YYY= 13.8564 ZZZ= -0.0012 XYY= -2.6297 XXY= 5.4046 XXZ= -0.0050 XZZ= -0.2113 YZZ= -1.5231 YYZ= 0.0013 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.6079 YYYY= -182.3221 ZZZZ= -38.2982 XXXY= 14.0010 XXXZ= 0.0021 YYYX= 0.1133 YYYZ= 0.0125 ZZZX= 0.0010 ZZZY= -0.0002 XXYY= -72.1328 XXZZ= -51.1618 YYZZ= -39.8540 XXYZ= -0.0030 YYXZ= 0.0013 ZZXY= -0.7250 N-N= 2.060688510669D+02 E-N=-1.792763182137D+03 KE= 5.820494577004D+02 Exact polarizability: 59.451 -0.505 49.115 -0.002 0.002 22.260 Approx polarizability: 123.129 -9.489 98.986 -0.005 0.001 34.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000560807 -0.000262781 0.000132132 2 6 0.000353051 -0.000024853 -0.000100372 3 6 -0.000327575 -0.000213026 0.000040775 4 7 0.001255157 0.000502907 0.000085277 5 7 -0.001638950 -0.000162110 -0.000147672 6 1 -0.000139301 0.000115579 -0.000013253 7 1 -0.000063191 0.000044284 0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638950 RMS 0.000502349 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.057971188 A.U. after 9 cycles Convg = 0.6859D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93938 -14.40784 -14.39161 -10.25134 -10.24135 Alpha occ. eigenvalues -- -8.00025 -5.96428 -5.96024 -5.95745 -1.05490 Alpha occ. eigenvalues -- -0.83182 -0.79775 -0.63259 -0.58741 -0.52440 Alpha occ. eigenvalues -- -0.46224 -0.44541 -0.39175 -0.35775 -0.31536 Alpha occ. eigenvalues -- -0.27894 -0.26713 Alpha virt. eigenvalues -- -0.06214 -0.01615 0.02743 0.07576 0.10643 Alpha virt. eigenvalues -- 0.15197 0.22058 0.24472 0.29308 0.34705 Alpha virt. eigenvalues -- 0.34791 0.40321 0.43902 0.48949 0.52920 Alpha virt. eigenvalues -- 0.53973 0.58469 0.59098 0.65370 0.67748 Alpha virt. eigenvalues -- 0.72633 0.73763 0.78258 0.79171 0.80561 Alpha virt. eigenvalues -- 0.83932 0.88824 0.89796 0.91296 0.97196 Alpha virt. eigenvalues -- 0.98573 1.02717 1.09497 1.10818 1.31386 Alpha virt. eigenvalues -- 1.33880 1.40365 1.46096 1.51630 1.62305 Alpha virt. eigenvalues -- 1.71045 1.84830 1.88711 1.90352 1.96583 Alpha virt. eigenvalues -- 2.20467 2.23620 2.26105 2.30805 2.33390 Alpha virt. eigenvalues -- 2.42931 2.53914 2.56704 2.62979 2.89370 Alpha virt. eigenvalues -- 2.98040 3.60667 3.86345 3.94910 4.12790 Alpha virt. eigenvalues -- 4.30034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354289 0.359228 -0.118593 -0.084256 0.136661 -0.027470 2 C 0.359228 5.259092 0.507809 -0.037732 -0.040434 0.345491 3 C -0.118593 0.507809 4.934550 0.363706 -0.083003 -0.020608 4 N -0.084256 -0.037732 0.363706 6.641651 0.339403 0.003830 5 N 0.136661 -0.040434 -0.083003 0.339403 6.906750 0.002737 6 H -0.027470 0.345491 -0.020608 0.003830 0.002737 0.492677 7 H 0.004893 -0.047008 0.369611 -0.038462 0.005662 -0.000847 7 1 S 0.004893 2 C -0.047008 3 C 0.369611 4 N -0.038462 5 N 0.005662 6 H -0.000847 7 H 0.529754 Mulliken atomic charges: 1 1 S 0.375248 2 C -0.346446 3 C 0.046528 4 N -0.188141 5 N -0.267776 6 H 0.204191 7 H 0.176397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.375248 2 C -0.142256 3 C 0.222925 4 N -0.188141 5 N -0.267776 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.070224 2 C 0.022915 3 C 0.020618 4 N -0.289548 5 N 0.126323 6 H 0.109511 7 H 0.080405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.070224 2 C 0.132426 3 C 0.101023 4 N -0.289548 5 N 0.126323 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.7158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3934 Y= 3.4300 Z= -0.1078 Tot= 3.4541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0558 YY= -34.8586 ZZ= -36.1399 XY= 2.3290 XZ= 0.0116 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9623 YY= 0.1595 ZZ= -1.1218 XY= 2.3290 XZ= 0.0116 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9303 YYY= 12.8872 ZZZ= -0.1593 XYY= -2.6250 XXY= 5.0813 XXZ= -0.1631 XZZ= -0.2146 YZZ= -1.6409 YYZ= -0.1134 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.8981 YYYY= -183.2516 ZZZZ= -38.3116 XXXY= 13.8036 XXXZ= 0.0157 YYYX= 0.0312 YYYZ= 0.0052 ZZZX= 0.0533 ZZZY= -0.0111 XXYY= -72.2650 XXZZ= -51.1692 YYZZ= -39.8980 XXYZ= -0.0076 YYXZ= -0.0102 ZZXY= -0.7344 N-N= 2.060688510669D+02 E-N=-1.792736690157D+03 KE= 5.820506810235D+02 Exact polarizability: 59.558 -0.525 49.206 -0.023 0.001 22.259 Approx polarizability: 123.515 -9.554 99.047 -0.008 0.020 34.766 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037903 -0.000184972 -0.000262201 2 6 0.000394516 -0.000151849 0.000260020 3 6 -0.000424115 -0.000018150 0.000055986 4 7 0.000453736 0.000236240 0.000290687 5 7 -0.000448102 0.000194603 0.000295470 6 1 -0.000067180 0.000029297 -0.000338077 7 1 0.000053241 -0.000105170 -0.000301885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453736 RMS 0.000261033 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.0688510669 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 206.0688510669 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) = -585.057969824 A.U. after 10 cycles Convg = 0.2451D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 3 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= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93938 -14.40784 -14.39161 -10.25134 -10.24135 Alpha occ. eigenvalues -- -8.00025 -5.96428 -5.96024 -5.95745 -1.05490 Alpha occ. eigenvalues -- -0.83182 -0.79775 -0.63259 -0.58741 -0.52440 Alpha occ. eigenvalues -- -0.46224 -0.44541 -0.39175 -0.35775 -0.31536 Alpha occ. eigenvalues -- -0.27894 -0.26713 Alpha virt. eigenvalues -- -0.06214 -0.01615 0.02743 0.07576 0.10643 Alpha virt. eigenvalues -- 0.15197 0.22058 0.24472 0.29308 0.34704 Alpha virt. eigenvalues -- 0.34792 0.40321 0.43901 0.48949 0.52920 Alpha virt. eigenvalues -- 0.53973 0.58469 0.59099 0.65370 0.67748 Alpha virt. eigenvalues -- 0.72633 0.73763 0.78258 0.79171 0.80562 Alpha virt. eigenvalues -- 0.83931 0.88824 0.89796 0.91296 0.97196 Alpha virt. eigenvalues -- 0.98573 1.02717 1.09497 1.10818 1.31386 Alpha virt. eigenvalues -- 1.33880 1.40365 1.46096 1.51630 1.62305 Alpha virt. eigenvalues -- 1.71045 1.84830 1.88711 1.90352 1.96583 Alpha virt. eigenvalues -- 2.20467 2.23620 2.26105 2.30805 2.33390 Alpha virt. eigenvalues -- 2.42931 2.53914 2.56704 2.62979 2.89370 Alpha virt. eigenvalues -- 2.98040 3.60667 3.86345 3.94910 4.12790 Alpha virt. eigenvalues -- 4.30034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354313 0.359226 -0.118593 -0.084260 0.136659 -0.027470 2 C 0.359226 5.259066 0.507814 -0.037731 -0.040433 0.345493 3 C -0.118593 0.507814 4.934562 0.363705 -0.083003 -0.020608 4 N -0.084260 -0.037731 0.363705 6.641658 0.339407 0.003830 5 N 0.136659 -0.040433 -0.083003 0.339407 6.906733 0.002737 6 H -0.027470 0.345493 -0.020608 0.003830 0.002737 0.492670 7 H 0.004893 -0.047007 0.369608 -0.038462 0.005662 -0.000847 7 1 S 0.004893 2 C -0.047007 3 C 0.369608 4 N -0.038462 5 N 0.005662 6 H -0.000847 7 H 0.529758 Mulliken atomic charges: 1 1 S 0.375231 2 C -0.346429 3 C 0.046516 4 N -0.188147 5 N -0.267762 6 H 0.204195 7 H 0.176395 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.375231 2 C -0.142233 3 C 0.222911 4 N -0.188147 5 N -0.267762 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.070241 2 C 0.022929 3 C 0.020609 4 N -0.289553 5 N 0.126337 6 H 0.109516 7 H 0.080402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.070241 2 C 0.132446 3 C 0.101011 4 N -0.289553 5 N 0.126337 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.7158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3934 Y= 3.4300 Z= 0.1060 Tot= 3.4541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0560 YY= -34.8584 ZZ= -36.1399 XY= 2.3290 XZ= -0.0101 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9621 YY= 0.1597 ZZ= -1.1218 XY= 2.3290 XZ= -0.0101 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9302 YYY= 12.8875 ZZZ= 0.1568 XYY= -2.6251 XXY= 5.0812 XXZ= 0.1531 XZZ= -0.2147 YZZ= -1.6409 YYZ= 0.1158 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.8994 YYYY= -183.2504 ZZZZ= -38.3117 XXXY= 13.8034 XXXZ= -0.0114 YYYX= 0.0311 YYYZ= 0.0189 ZZZX= -0.0512 ZZZY= 0.0105 XXYY= -72.2652 XXZZ= -51.1694 YYZZ= -39.8978 XXYZ= 0.0016 YYXZ= 0.0129 ZZXY= -0.7345 N-N= 2.060688510669D+02 E-N=-1.792736703489D+03 KE= 5.820506874597D+02 Exact polarizability: 59.558 -0.525 49.206 0.018 0.003 22.259 Approx polarizability: 123.515 -9.554 99.047 -0.002 -0.017 34.767 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037934 -0.000184399 0.000526013 2 6 0.000394623 -0.000151034 -0.000460660 3 6 -0.000424567 -0.000017891 0.000025644 4 7 0.000453122 0.000236310 -0.000119229 5 7 -0.000447381 0.000193126 -0.000591289 6 1 -0.000067216 0.000029110 0.000311268 7 1 0.000053486 -0.000105223 0.000308253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591289 RMS 0.000305331 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.1625747577D-04 Isotropic polarizability= 43.67 Bohr**3. 1 2 3 1 0.595580D+02 2 -0.524755D+00 0.492077D+02 3 -0.251034D-02 0.228758D-02 0.222584D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.3256052165D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 6.8575349834D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1579245783D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.546467D+02 K= 2 block: 1 2 1 0.572352D+02 2 -0.102689D+02 0.500547D+02 K= 3 block: 1 2 3 1 -0.229091D-01 2 -0.119354D-01 0.108584D-01 3 -0.109127D+02 -0.587585D+00 -0.111850D-01 Full mass-weighted force constant matrix: Low frequencies --- -11.8558 -0.0040 0.0025 0.0031 6.8039 10.2508 Low frequencies --- 437.7271 487.7956 649.0889 Diagonal vibrational polarizability: 7.0589923 1.9746353 2.7732160 Diagonal vibrational hyperpolarizability: 106.0823578 -0.0129534 -0.0243795 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 -- 437.7270 487.7955 649.0885 Red. masses -- 16.8571 5.5195 5.7347 Frc consts -- 1.9030 0.7738 1.4235 IR Inten -- 39.5303 3.8769 2.3728 Raman Activ -- 22.0088 0.8292 0.3350 Depolar (P) -- 0.2915 0.7500 0.7500 Depolar (U) -- 0.4514 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.43 -0.27 0.00 0.00 0.00 0.16 0.00 0.00 0.02 2 6 -0.03 0.22 0.00 0.00 0.00 -0.39 0.00 0.00 0.15 3 6 -0.13 0.01 0.00 0.00 0.00 0.24 0.00 0.00 -0.29 4 7 -0.21 0.03 0.00 0.00 0.00 0.09 0.00 0.00 0.43 5 7 -0.60 0.38 0.00 0.00 0.00 -0.32 0.00 0.00 -0.30 6 1 -0.28 0.16 0.00 0.00 0.00 -0.62 0.00 0.00 0.03 7 1 -0.05 -0.12 0.00 0.00 0.00 0.52 0.00 0.00 -0.79 4 5 6 A A A Frequencies -- 720.9246 768.6947 860.5511 Red. masses -- 10.9444 1.2201 6.4284 Frc consts -- 3.3514 0.4248 2.8048 IR Inten -- 3.0421 47.7741 41.8546 Raman Activ -- 6.1912 2.0252 7.5332 Depolar (P) -- 0.7418 0.7500 0.1490 Depolar (U) -- 0.8518 0.8571 0.2593 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.20 0.00 0.00 0.00 -0.01 -0.05 -0.12 0.00 2 6 -0.31 0.14 0.00 0.00 0.00 0.09 0.23 0.39 0.00 3 6 -0.40 -0.06 0.00 0.00 0.00 0.09 0.10 0.17 0.00 4 7 -0.09 -0.08 0.00 0.00 0.00 -0.04 -0.25 0.09 0.00 5 7 0.13 -0.46 0.00 0.00 0.00 0.00 0.03 -0.31 0.00 6 1 -0.38 0.13 0.00 0.00 0.00 -0.84 0.22 0.41 0.00 7 1 -0.44 -0.01 0.00 0.00 0.00 -0.53 0.42 -0.42 0.00 7 8 9 A A A Frequencies -- 890.4700 905.9995 1069.3640 Red. masses -- 1.2851 4.3597 1.8929 Frc consts -- 0.6004 2.1084 1.2753 IR Inten -- 0.2179 3.4642 13.2236 Raman Activ -- 0.5030 1.8249 6.7791 Depolar (P) -- 0.7500 0.3356 0.3423 Depolar (U) -- 0.8571 0.5025 0.5100 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.06 0.05 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 -0.09 0.00 -0.32 0.00 0.02 -0.09 0.00 3 6 0.00 0.00 0.13 0.20 0.12 0.00 -0.09 -0.11 0.00 4 7 0.00 0.00 -0.01 -0.23 0.21 0.00 -0.09 0.18 0.00 5 7 0.00 0.00 0.00 -0.05 -0.11 0.00 0.05 0.02 0.00 6 1 0.00 0.00 0.57 -0.66 -0.47 0.00 0.95 0.10 0.00 7 1 0.00 0.00 -0.81 0.26 0.01 0.00 -0.13 -0.06 0.00 10 11 12 A A A Frequencies -- 1140.5148 1345.2261 1382.1092 Red. masses -- 1.5296 2.0579 9.2274 Frc consts -- 1.1723 2.1942 10.3852 IR Inten -- 7.2910 14.9596 57.6073 Raman Activ -- 5.5362 2.4983 23.3455 Depolar (P) -- 0.7477 0.6748 0.3552 Depolar (U) -- 0.8557 0.8058 0.5243 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 2 6 0.05 -0.05 0.00 -0.18 -0.06 0.00 -0.29 0.09 0.00 3 6 0.01 0.15 0.00 0.05 0.19 0.00 0.30 -0.15 0.00 4 7 0.00 -0.08 0.00 -0.01 -0.12 0.00 0.39 0.28 0.00 5 7 -0.07 -0.06 0.00 0.01 0.03 0.00 -0.38 -0.29 0.00 6 1 0.43 0.03 0.00 0.58 0.10 0.00 0.44 0.29 0.00 7 1 -0.33 0.81 0.00 0.47 -0.58 0.00 0.23 0.09 0.00 13 14 15 A A A Frequencies -- 1499.4727 3263.9389 3287.8172 Red. masses -- 4.6986 1.0907 1.1000 Frc consts -- 6.2244 6.8460 7.0058 IR Inten -- 15.5540 1.1970 1.6876 Raman Activ -- 5.5060 94.2145 106.8899 Depolar (P) -- 0.1266 0.5148 0.1678 Depolar (U) -- 0.2247 0.6797 0.2873 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 -0.13 0.00 0.00 -0.03 0.00 -0.02 0.08 0.00 3 6 -0.31 0.20 0.00 0.07 0.04 0.00 0.03 0.01 0.00 4 7 0.22 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.16 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 -0.26 0.00 -0.08 0.37 0.00 0.19 -0.90 0.00 7 1 0.15 -0.77 0.00 -0.82 -0.43 0.00 -0.33 -0.17 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 85.99387 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 210.25013 318.03055 528.28060 X 0.99756 0.06980 -0.00001 Y -0.06980 0.99756 0.00002 Z 0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41196 0.27234 0.16395 Rotational constants (GHZ): 8.58378 5.67474 3.41625 Zero-point vibrational energy 111908.8 (Joules/Mol) 26.74685 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 629.79 701.83 933.89 1037.25 1105.98 (Kelvin) 1238.14 1281.19 1303.53 1538.57 1640.94 1935.48 1988.54 2157.40 4696.07 4730.43 Zero-point correction= 0.042624 (Hartree/Particle) Thermal correction to Energy= 0.046534 Thermal correction to Enthalpy= 0.047479 Thermal correction to Gibbs Free Energy= 0.015467 Sum of electronic and zero-point Energies= -585.015307 Sum of electronic and thermal Energies= -585.011396 Sum of electronic and thermal Enthalpies= -585.010452 Sum of electronic and thermal Free Energies= -585.042464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.201 13.480 67.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.268 Rotational 0.889 2.981 25.072 Vibrational 27.423 7.519 3.034 Vibration 1 0.798 1.388 0.834 Vibration 2 0.844 1.277 0.689 Q Log10(Q) Ln(Q) Total Bot 0.768612D-07 -7.114293 -16.381264 Total V=0 0.309929D+13 12.491262 28.762194 Vib (Bot) 0.364477D-19 -19.438330 -44.758410 Vib (Bot) 1 0.395643D+00 -0.402697 -0.927244 Vib (Bot) 2 0.340562D+00 -0.467804 -1.077158 Vib (V=0) 0.146969D+01 0.167224 0.385048 Vib (V=0) 1 0.113760D+01 0.055989 0.128920 Vib (V=0) 2 0.110496D+01 0.043348 0.099814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313441D+08 7.496156 17.260538 Rotational 0.672793D+05 4.827881 11.116607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000155843 -0.000131944 -0.000105168 2 6 0.000388783 0.000100228 0.000167462 3 6 -0.000291943 -0.000040727 -0.000309477 4 7 0.000159727 -0.000085817 0.000485665 5 7 -0.000455622 0.000148043 -0.000173090 6 1 -0.000068196 0.000013424 -0.000026516 7 1 0.000111407 -0.000003207 -0.000038875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485665 RMS 0.000215179 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000156( 1) -0.000132( 8) -0.000105( 15) 2 C 0.000389( 2) 0.000100( 9) 0.000167( 16) 3 C -0.000292( 3) -0.000041( 10) -0.000309( 17) 4 N 0.000160( 4) -0.000086( 11) 0.000486( 18) 5 N -0.000456( 5) 0.000148( 12) -0.000173( 19) 6 H -0.000068( 6) 0.000013( 13) -0.000027( 20) 7 H 0.000111( 7) -0.000003( 14) -0.000039( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000485665 RMS 0.000215179 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 --- 0.03210 0.04795 0.04918 0.09291 0.14374 Eigenvalues --- 0.16560 0.19252 0.23227 0.24714 0.43536 Eigenvalues --- 0.57622 0.71222 0.98306 1.05221 1.26796 Angle between quadratic step and forces= 52.96 degrees. Linear search not attempted -- first point. TrRot= 0.000140 -0.000108 0.000178 0.000066 -0.000045 0.000066 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.57549 0.00016 0.00000 0.00160 0.00181 -1.57367 Y1 0.00099 -0.00013 0.00000 -0.00081 -0.00112 -0.00013 Z1 -1.55449 -0.00011 0.00000 0.00005 0.00015 -1.55434 X2 -1.55731 0.00039 0.00000 0.00010 0.00017 -1.55714 Y2 -0.00068 0.00010 0.00000 0.00069 0.00038 -0.00030 Z2 1.66589 0.00017 0.00000 0.00054 0.00065 1.66654 X3 0.89508 -0.00029 0.00000 -0.00027 -0.00025 0.89483 Y3 0.00007 -0.00004 0.00000 -0.00044 -0.00044 -0.00036 Z3 2.49814 -0.00031 0.00000 -0.00032 -0.00011 2.49804 X4 2.65123 0.00016 0.00000 -0.00003 0.00008 2.65131 Y4 -0.00026 -0.00009 0.00000 -0.00026 -0.00002 -0.00028 Z4 0.58903 0.00049 0.00000 0.00051 0.00081 0.58983 X5 1.76391 -0.00046 0.00000 -0.00239 -0.00217 1.76174 Y5 -0.00138 0.00015 0.00000 0.00110 0.00122 -0.00015 Z5 -1.64044 -0.00017 0.00000 -0.00002 0.00024 -1.64021 X6 -3.25383 -0.00007 0.00000 -0.00114 -0.00112 -3.25495 Y6 -0.00094 0.00001 0.00000 0.00113 0.00060 -0.00034 Z6 2.80495 -0.00003 0.00000 -0.00115 -0.00112 2.80383 X7 1.52901 0.00011 0.00000 0.00154 0.00148 1.53049 Y7 0.00014 0.00000 0.00000 -0.00070 -0.00061 -0.00047 Z7 4.44265 -0.00004 0.00000 -0.00087 -0.00062 4.44202 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-1.290762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2N2S1|PCUSER|15-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2,3-Thiadiazole (Diazosulfide )||0,1|S,-0.8337108466,0.0005243781,-0.8226028728|C,-0.8240932795,-0.0 003581477,0.8815531683|C,0.4736548689,0.0000381666,1.3219597292|N,1.40 29718665,-0.0001354705,0.3116992963|N,0.9334195879,-0.000728345,-0.868 0844354|H,-1.7218508693,-0.0004985507,1.4843171787|H,0.8091146973,0.00 00750956,2.3509473753||Version=x86-Win32-G03RevB.04|State=1-A|HF=-585. 0579308|RMSD=8.146e-009|RMSF=2.152e-004|Dipole=-1.0523271,0.0005468,0. 8588338|DipoleDeriv=-0.5160665,0.0002986,-0.1814698,0.0006729,0.208623 4,0.0003618,-0.1358216,-0.000063,0.0968364,0.0954038,0.0000591,0.00874 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 20:52:07 2010.