Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5752. 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; ---------------- Dimethyl sulfone ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.16736 0. 0.09944 O 0.13836 0. 1.56923 O 1.44447 -0.00001 -0.62864 C -0.79584 -1.4214 -0.47291 H -1.78555 -1.40444 -0.01167 H -0.8631 -1.40496 -1.56276 H -0.24654 -2.30749 -0.14592 C -0.79583 1.4214 -0.47292 H -0.86311 1.40494 -1.56276 H -1.78553 1.40447 -0.01166 H -0.24652 2.30749 -0.14595 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 0.167357 0.000000 0.099438 2 8 0 0.138363 0.000003 1.569231 3 8 0 1.444468 -0.000005 -0.628645 4 6 0 -0.795839 -1.421400 -0.472912 5 1 0 -1.785547 -1.404443 -0.011667 6 1 0 -0.863097 -1.404956 -1.562755 7 1 0 -0.246541 -2.307492 -0.145921 8 6 0 -0.795830 1.421402 -0.472919 9 1 0 -0.863107 1.404942 -1.562761 10 1 0 -1.785531 1.404465 -0.011658 11 1 0 -0.246515 2.307492 -0.145952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470079 0.000000 3 O 1.470075 2.556672 0.000000 4 C 1.809891 2.657718 2.657742 0.000000 5 H 2.408036 2.858870 3.575766 1.092042 0.000000 6 H 2.408033 3.575776 2.858550 1.092041 1.804657 7 H 2.357123 2.900764 2.901211 1.092616 1.789430 8 C 1.809891 2.657719 2.657741 2.842802 3.029471 9 H 2.408033 3.575775 2.858558 3.029934 3.339077 10 H 2.408036 2.858862 3.575767 3.029482 2.808909 11 H 2.357123 2.900774 2.901200 3.783292 4.020587 6 7 8 9 10 6 H 0.000000 7 H 1.789450 0.000000 8 C 3.029945 3.783291 0.000000 9 H 2.809897 4.021163 1.092041 0.000000 10 H 3.339107 4.020590 1.092042 1.804658 0.000000 11 H 4.021166 4.614984 1.092616 1.789450 1.789431 11 11 H 0.000000 Stoichiometry C2H6O2S Framework group C1[X(C2H6O2S)] Deg. of freedom 27 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 0.000000 0.194669 0.000008 2 8 0 0.000002 0.920469 1.278424 3 8 0 -0.000002 0.920742 -1.278248 4 6 0 1.421401 -0.925744 -0.000087 5 1 0 1.404450 -1.541023 0.901967 6 1 0 1.404954 -1.540226 -0.902691 7 1 0 2.307492 -0.286485 0.000464 8 6 0 -1.421401 -0.925744 -0.000084 9 1 0 -1.404944 -1.540241 -0.902678 10 1 0 -1.404459 -1.541009 0.901979 11 1 0 -2.307492 -0.286485 0.000445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444325 4.1176693 4.0324392 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.367871733441 0.000015215244 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 0.000000000000 0.367871733441 0.000015215244 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 0.000000000000 0.367871733441 0.000015215244 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 0.000000000000 0.367871733441 0.000015215244 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.367871733441 0.000015215244 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 0.000002960182 1.739433610202 2.415871659916 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 0.000002960182 1.739433610202 2.415871659916 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 0.000002960182 1.739433610202 2.415871659916 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 0.000002960182 1.739433610202 2.415871659916 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -0.000003148024 1.739949984831 -2.415538255457 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 -0.000003148024 1.739949984831 -2.415538255457 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 -0.000003148024 1.739949984831 -2.415538255457 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -0.000003148024 1.739949984831 -2.415538255457 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 2.686058641412 -1.749402106143 -0.000164167367 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 2.686058641412 -1.749402106143 -0.000164167367 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 2.686058641412 -1.749402106143 -0.000164167367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 2.686058641412 -1.749402106143 -0.000164167367 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 2.654024946153 -2.912111372751 1.704470122573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 2.654024946153 -2.912111372751 1.704470122573 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 2.654977434572 -2.910605929861 -1.705837846927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 2.654977434572 -2.910605929861 -1.705837846927 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 4.360527763377 -0.541377318757 0.000876033411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 4.360527763377 -0.541377318757 0.000876033411 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 24 S 6 bf 71 - 71 -2.686058456513 -1.749402302660 -0.000159261851 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 C8 Shell 25 SP 3 bf 72 - 75 -2.686058456513 -1.749402302660 -0.000159261851 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 C8 Shell 26 SP 1 bf 76 - 79 -2.686058456513 -1.749402302660 -0.000159261851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 27 D 1 bf 80 - 85 -2.686058456513 -1.749402302660 -0.000159261851 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 -2.654958933554 -2.910633570188 -1.705814059517 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 -2.654958933554 -2.910633570188 -1.705814059517 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 -2.654043008542 -2.912084208171 1.704493965333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 31 S 1 bf 89 - 89 -2.654043008542 -2.912084208171 1.704493965333 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 32 S 3 bf 90 - 90 -4.360527725827 -0.541377642769 0.000841680855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 33 S 1 bf 91 - 91 -4.360527725827 -0.541377642769 0.000841680855 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) (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) (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) = -628.400812990 A.U. after 13 cycles Convg = 0.9036D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 16 vectors were produced by pass 5. 5 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 186 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. ********************************************************************** 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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.09575 -19.13662 -19.13662 -10.23101 -10.23100 Alpha occ. eigenvalues -- -8.12501 -6.08902 -6.08859 -6.08850 -1.09609 Alpha occ. eigenvalues -- -0.99225 -0.79746 -0.74985 -0.60396 -0.50460 Alpha occ. eigenvalues -- -0.48818 -0.48162 -0.45021 -0.44257 -0.42339 Alpha occ. eigenvalues -- -0.42149 -0.32484 -0.31090 -0.29436 -0.28947 Alpha virt. eigenvalues -- 0.05930 0.07168 0.08196 0.08557 0.09351 Alpha virt. eigenvalues -- 0.13170 0.14068 0.14757 0.14949 0.15746 Alpha virt. eigenvalues -- 0.36882 0.37159 0.42667 0.43442 0.49706 Alpha virt. eigenvalues -- 0.50146 0.53682 0.53889 0.65021 0.69929 Alpha virt. eigenvalues -- 0.72583 0.77171 0.81042 0.81791 0.83921 Alpha virt. eigenvalues -- 0.85453 0.87003 0.88156 0.88184 0.90226 Alpha virt. eigenvalues -- 0.97234 1.01893 1.03235 1.05873 1.16080 Alpha virt. eigenvalues -- 1.16911 1.19448 1.23777 1.27024 1.38493 Alpha virt. eigenvalues -- 1.61282 1.62108 1.64238 1.73896 1.74806 Alpha virt. eigenvalues -- 1.81211 1.81446 1.86289 1.86828 2.01824 Alpha virt. eigenvalues -- 2.05675 2.07156 2.09547 2.17094 2.17787 Alpha virt. eigenvalues -- 2.19139 2.21787 2.27729 2.29875 2.74293 Alpha virt. eigenvalues -- 2.81648 3.82670 3.85994 3.92955 4.18298 Alpha virt. eigenvalues -- 4.18667 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.09575 -19.13662 -19.13662 -10.23101 -10.23100 1 1 S 1S 0.99612 0.00000 0.00002 0.00000 -0.00001 2 2S 0.01485 -0.00001 -0.00004 0.00000 -0.00019 3 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 4 2PY -0.00001 0.00000 0.00002 0.00000 -0.00002 5 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 6 3S -0.02423 0.00022 0.00111 0.00000 -0.00045 7 3PX 0.00000 0.00000 0.00000 0.00043 0.00000 8 3PY 0.00010 0.00000 -0.00001 0.00000 -0.00003 9 3PZ 0.00000 -0.00036 0.00007 0.00000 0.00000 10 4S 0.00242 -0.00103 -0.00511 0.00000 0.00881 11 4PX 0.00000 0.00000 0.00000 0.00164 0.00000 12 4PY -0.00021 -0.00012 -0.00059 0.00000 -0.00302 13 4PZ 0.00000 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0.01571 0.00000 0.00181 0.00052 71 8 C 1S 0.00007 0.00000 0.00000 0.00000 0.00000 72 2S -0.00143 0.00000 0.00000 0.00000 0.00000 73 2PX -0.00467 0.00000 0.00000 0.00001 0.00000 74 2PY 0.00000 -0.00033 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 76 3S -0.01296 0.00000 0.00000 -0.00001 0.00001 77 3PX -0.00922 0.00000 0.00000 0.00018 -0.00006 78 3PY 0.00000 -0.00218 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 -0.00250 0.00000 0.00000 80 4XX 0.00018 0.00000 0.00000 0.00000 0.00000 81 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00004 -0.00002 -0.00006 0.00000 0.00000 87 2S -0.00011 -0.00028 0.00032 0.00000 0.00000 88 10 H 1S -0.00004 -0.00002 -0.00006 0.00000 0.00000 89 2S -0.00011 -0.00028 0.00032 0.00000 0.00000 90 11 H 1S 0.00006 0.00001 0.00000 0.00000 0.00000 91 2S 0.00166 0.00011 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00129 62 4XY 0.00000 0.00127 63 4XZ 0.00000 0.00000 0.00016 64 4YZ 0.00000 0.00000 0.00000 0.00139 65 5 H 1S 0.00300 0.00000 0.00001 0.00337 0.20967 66 2S 0.00260 0.00000 0.00000 0.00066 0.09390 67 6 H 1S 0.00301 0.00000 0.00001 0.00336 -0.00042 68 2S 0.00261 0.00000 0.00000 0.00066 -0.00566 69 7 H 1S -0.00087 0.00345 0.00000 0.00000 -0.00035 70 2S -0.00194 0.00058 0.00000 0.00000 -0.00421 71 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 77 3PX -0.00002 0.00000 0.00000 0.00000 -0.00004 78 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00002 79 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00006 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00001 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.11528 67 6 H 1S -0.00567 0.20967 68 2S -0.01451 0.09389 0.11527 69 7 H 1S -0.00465 -0.00035 -0.00465 0.20630 70 2S -0.00995 -0.00421 -0.00995 0.08379 0.08895 71 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00006 0.00000 0.00006 0.00000 0.00002 73 2PX -0.00002 0.00000 -0.00002 0.00000 0.00013 74 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 75 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 76 3S 0.00053 -0.00004 0.00053 0.00002 0.00080 77 3PX -0.00011 -0.00004 -0.00011 0.00006 0.00166 78 3PY -0.00028 -0.00002 -0.00028 0.00001 0.00011 79 3PZ 0.00032 -0.00006 0.00032 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 87 2S 0.00020 0.00001 -0.00015 0.00000 -0.00002 88 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 89 2S -0.00015 0.00000 0.00020 0.00000 -0.00002 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00002 0.00000 -0.00002 0.00000 -0.00006 71 72 73 74 75 71 8 C 1S 2.05244 72 2S -0.01201 0.30200 73 2PX 0.00000 0.00000 0.38452 74 2PY 0.00000 0.00000 0.00000 0.40115 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.42340 76 3S -0.03836 0.26821 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.13042 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.12143 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.10814 80 4XX -0.00146 -0.00108 0.00000 0.00000 0.00000 81 4YY -0.00150 0.00017 0.00000 0.00000 0.00000 82 4ZZ -0.00156 0.00146 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00179 0.02904 0.00004 0.03074 0.06766 87 2S -0.00060 0.01077 -0.00003 0.01770 0.03713 88 10 H 1S -0.00179 0.02904 0.00004 0.03082 0.06758 89 2S -0.00060 0.01077 -0.00003 0.01774 0.03709 90 11 H 1S -0.00180 0.02944 0.06367 0.03383 0.00000 91 2S -0.00086 0.01331 0.03274 0.01596 0.00000 76 77 78 79 80 76 3S 0.50524 77 3PX 0.00000 0.15765 78 3PY 0.00000 0.00000 0.12402 79 3PZ 0.00000 0.00000 0.00000 0.10208 80 4XX 0.00223 0.00000 0.00000 0.00000 0.00105 81 4YY 0.00068 0.00000 0.00000 0.00000 0.00009 82 4ZZ -0.00063 0.00000 0.00000 0.00000 -0.00025 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.03336 0.00002 0.02203 0.04139 -0.00077 87 2S -0.00900 -0.00013 0.02038 0.03110 -0.00191 88 10 H 1S 0.03335 0.00003 0.02208 0.04134 -0.00077 89 2S -0.00900 -0.00013 0.02043 0.03106 -0.00191 90 11 H 1S 0.03763 0.04583 0.02391 0.00000 0.00212 91 2S 0.01023 0.03693 0.01571 0.00000 0.00181 81 82 83 84 85 81 4YY 0.00031 82 4ZZ 0.00000 0.00129 83 4XY 0.00000 0.00000 0.00127 84 4XZ 0.00000 0.00000 0.00000 0.00016 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 86 9 H 1S -0.00020 0.00301 0.00000 0.00001 0.00336 87 2S -0.00029 0.00261 0.00000 0.00000 0.00066 88 10 H 1S -0.00020 0.00300 0.00000 0.00001 0.00337 89 2S -0.00028 0.00260 0.00000 0.00000 0.00066 90 11 H 1S 0.00063 -0.00087 0.00345 0.00000 0.00000 91 2S 0.00052 -0.00194 0.00058 0.00000 0.00000 86 87 88 89 90 86 9 H 1S 0.20967 87 2S 0.09389 0.11527 88 10 H 1S -0.00042 -0.00566 0.20967 89 2S -0.00567 -0.01451 0.09390 0.11528 90 11 H 1S -0.00035 -0.00465 -0.00035 -0.00465 0.20630 91 2S -0.00421 -0.00995 -0.00421 -0.00995 0.08379 91 91 2S 0.08895 Gross orbital populations: 1 1 1 S 1S 1.99860 2 2S 1.98845 3 2PX 1.98909 4 2PY 1.98879 5 2PZ 1.98865 6 3S 1.34809 7 3PX 0.93034 8 3PY 0.87744 9 3PZ 0.84951 10 4S 0.01519 11 4PX 0.17884 12 4PY 0.19460 13 4PZ 0.09481 14 5XX 0.01411 15 5YY 0.03101 16 5ZZ 0.09474 17 5XY 0.12028 18 5XZ 0.09501 19 5YZ 0.12872 20 2 O 1S 1.99268 21 2S 0.92191 22 2PX 1.02216 23 2PY 0.96721 24 2PZ 0.86282 25 3S 1.01713 26 3PX 0.68545 27 3PY 0.59464 28 3PZ 0.45505 29 4XX -0.01195 30 4YY -0.00467 31 4ZZ 0.00847 32 4XY 0.00236 33 4XZ 0.00665 34 4YZ 0.00833 35 3 O 1S 1.99268 36 2S 0.92191 37 2PX 1.02215 38 2PY 0.96719 39 2PZ 0.86285 40 3S 1.01712 41 3PX 0.68544 42 3PY 0.59459 43 3PZ 0.45510 44 4XX -0.01195 45 4YY -0.00467 46 4ZZ 0.00846 47 4XY 0.00236 48 4XZ 0.00665 49 4YZ 0.00833 50 4 C 1S 1.99191 51 2S 0.68106 52 2PX 0.67583 53 2PY 0.70591 54 2PZ 0.74450 55 3S 0.70302 56 3PX 0.36447 57 3PY 0.36487 58 3PZ 0.36684 59 4XX 0.00205 60 4YY 0.00114 61 4ZZ 0.00823 62 4XY 0.00926 63 4XZ 0.00088 64 4YZ 0.01001 65 5 H 1S 0.51962 66 2S 0.28186 67 6 H 1S 0.51962 68 2S 0.28185 69 7 H 1S 0.51421 70 2S 0.26148 71 8 C 1S 1.99191 72 2S 0.68106 73 2PX 0.67583 74 2PY 0.70591 75 2PZ 0.74450 76 3S 0.70302 77 3PX 0.36447 78 3PY 0.36487 79 3PZ 0.36684 80 4XX 0.00205 81 4YY 0.00114 82 4ZZ 0.00823 83 4XY 0.00926 84 4XZ 0.00088 85 4YZ 0.01001 86 9 H 1S 0.51962 87 2S 0.28185 88 10 H 1S 0.51962 89 2S 0.28186 90 11 H 1S 0.51421 91 2S 0.26148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.759256 0.438495 0.438505 0.167327 -0.004108 -0.004104 2 O 0.438495 8.244347 -0.044038 -0.056739 -0.000280 0.001875 3 O 0.438505 -0.044038 8.244328 -0.056737 0.001875 -0.000279 4 C 0.167327 -0.056739 -0.056737 5.609904 0.336291 0.336289 5 H -0.004108 -0.000280 0.001875 0.336291 0.512753 -0.026262 6 H -0.004104 0.001875 -0.000279 0.336289 -0.026262 0.512731 7 H -0.014109 -0.000137 -0.000139 0.362834 -0.019164 -0.019162 8 C 0.167327 -0.056739 -0.056737 -0.072653 0.000325 0.000324 9 H -0.004104 0.001875 -0.000279 0.000324 0.000207 -0.000132 10 H -0.004108 -0.000280 0.001875 0.000325 -0.000132 0.000207 11 H -0.014109 -0.000137 -0.000139 0.002820 -0.000017 -0.000017 7 8 9 10 11 1 S -0.014109 0.167327 -0.004104 -0.004108 -0.014109 2 O -0.000137 -0.056739 0.001875 -0.000280 -0.000137 3 O -0.000139 -0.056737 -0.000279 0.001875 -0.000139 4 C 0.362834 -0.072653 0.000324 0.000325 0.002820 5 H -0.019164 0.000325 0.000207 -0.000132 -0.000017 6 H -0.019162 0.000324 -0.000132 0.000207 -0.000017 7 H 0.462833 0.002820 -0.000017 -0.000017 -0.000057 8 C 0.002820 5.609904 0.336289 0.336291 0.362834 9 H -0.000017 0.336289 0.512731 -0.026262 -0.019162 10 H -0.000017 0.336291 -0.026262 0.512753 -0.019164 11 H -0.000057 0.362834 -0.019162 -0.019164 0.462833 Mulliken atomic charges: 1 1 S 1.073730 2 O -0.528242 3 O -0.528234 4 C -0.629985 5 H 0.198512 6 H 0.198531 7 H 0.224316 8 C -0.629985 9 H 0.198530 10 H 0.198512 11 H 0.224316 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.073730 2 O -0.528242 3 O -0.528234 4 C -0.008627 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.008627 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765693 2 O -0.772022 3 O -0.772021 4 C -0.201791 5 H 0.020560 6 H 0.020571 7 H 0.049836 8 C -0.201791 9 H 0.020570 10 H 0.020560 11 H 0.049836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765693 2 O -0.772022 3 O -0.772021 4 C -0.110825 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.110825 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.2876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6058 Z= -0.0004 Tot= 4.6058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5281 YY= -38.1589 ZZ= -42.8783 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9937 YY= -0.6371 ZZ= -5.3565 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6304 ZZZ= -0.0041 XYY= 0.0000 XXY= 0.5706 XXZ= 0.0012 XZZ= 0.0000 YZZ= -7.0497 YYZ= 0.0025 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7231 YYYY= -188.8856 ZZZZ= -166.3167 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0046 ZZZX= -0.0001 ZZZY= 0.0028 XXYY= -69.2008 XXZZ= -65.2980 YYZZ= -57.5943 XXYZ= 0.0027 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.706260376124D+02 E-N=-2.024753849916D+03 KE= 6.248255365226D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.09575 120.98115 2 (A)--O -19.13662 29.02858 3 (A)--O -19.13662 29.02850 4 (A)--O -10.23101 15.88036 5 (A)--O -10.23100 15.88054 6 (A)--O -8.12501 18.52253 7 (A)--O -6.08902 17.50781 8 (A)--O -6.08859 17.51889 9 (A)--O -6.08850 17.52457 10 (A)--O -1.09609 2.67367 11 (A)--O -0.99225 2.90984 12 (A)--O -0.79746 1.79288 13 (A)--O -0.74985 1.40963 14 (A)--O -0.60396 2.28614 15 (A)--O -0.50460 1.56631 16 (A)--O -0.48818 1.67837 17 (A)--O -0.48162 1.44529 18 (A)--O -0.45021 1.02613 19 (A)--O -0.44257 1.59557 20 (A)--O -0.42339 1.21077 21 (A)--O -0.42149 2.25371 22 (A)--O -0.32484 2.11276 23 (A)--O -0.31090 2.22814 24 (A)--O -0.29436 2.32286 25 (A)--O -0.28947 2.02778 26 (A)--V 0.05930 1.45977 27 (A)--V 0.07168 2.05500 28 (A)--V 0.08196 2.32355 29 (A)--V 0.08557 1.55441 30 (A)--V 0.09351 2.49147 31 (A)--V 0.13170 1.25480 32 (A)--V 0.14068 1.60980 33 (A)--V 0.14757 1.52616 34 (A)--V 0.14949 1.00714 35 (A)--V 0.15746 1.09696 36 (A)--V 0.36882 2.52253 37 (A)--V 0.37159 1.79875 38 (A)--V 0.42667 1.82622 39 (A)--V 0.43442 2.94899 40 (A)--V 0.49706 2.08492 41 (A)--V 0.50146 1.95616 42 (A)--V 0.53682 2.00221 43 (A)--V 0.53889 1.77566 44 (A)--V 0.65021 1.96205 45 (A)--V 0.69929 1.93250 46 (A)--V 0.72583 2.35619 47 (A)--V 0.77171 2.22314 48 (A)--V 0.81042 2.65450 49 (A)--V 0.81791 2.54698 50 (A)--V 0.83921 2.60314 51 (A)--V 0.85453 2.62484 52 (A)--V 0.87003 2.62801 53 (A)--V 0.88156 2.59131 54 (A)--V 0.88184 2.45922 55 (A)--V 0.90226 2.64413 56 (A)--V 0.97234 2.82864 57 (A)--V 1.01893 3.37546 58 (A)--V 1.03235 3.31750 59 (A)--V 1.05873 3.48381 60 (A)--V 1.16080 3.69518 61 (A)--V 1.16911 3.48871 62 (A)--V 1.19448 4.46307 63 (A)--V 1.23777 2.35265 64 (A)--V 1.27024 2.33308 65 (A)--V 1.38493 2.61350 66 (A)--V 1.61282 2.74979 67 (A)--V 1.62108 2.86007 68 (A)--V 1.64238 2.85400 69 (A)--V 1.73896 2.95387 70 (A)--V 1.74806 2.88655 71 (A)--V 1.81211 2.82915 72 (A)--V 1.81446 2.85699 73 (A)--V 1.86289 2.93339 74 (A)--V 1.86828 2.99271 75 (A)--V 2.01824 3.37717 76 (A)--V 2.05675 3.35511 77 (A)--V 2.07156 3.45306 78 (A)--V 2.09547 3.88998 79 (A)--V 2.17094 3.74421 80 (A)--V 2.17787 3.56355 81 (A)--V 2.19139 3.60423 82 (A)--V 2.21787 3.64452 83 (A)--V 2.27729 3.66836 84 (A)--V 2.29875 3.73848 85 (A)--V 2.74293 4.91888 86 (A)--V 2.81648 5.10374 87 (A)--V 3.82670 10.47688 88 (A)--V 3.85994 11.12351 89 (A)--V 3.92955 11.66269 90 (A)--V 4.18298 10.22177 91 (A)--V 4.18667 10.71863 Total kinetic energy from orbitals= 6.248255365226D+02 Exact polarizability: 45.974 0.000 42.735 0.000 0.000 42.523 Approx polarizability: 58.639 0.000 62.847 0.000 -0.001 72.739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071217 0.000000005 -0.000037825 2 8 -0.000009742 0.000000028 0.000056266 3 8 0.000048844 -0.000000034 -0.000034539 4 6 0.000015081 0.000019110 0.000008705 5 1 0.000000065 -0.000002520 -0.000003029 6 1 -0.000004756 -0.000001308 0.000001369 7 1 0.000005666 0.000011349 0.000001010 8 6 0.000015085 -0.000019096 0.000008674 9 1 -0.000004717 0.000001325 0.000001367 10 1 0.000000066 0.000002498 -0.000003070 11 1 0.000005626 -0.000011358 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071217 RMS 0.000021380 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000071( 1) 0.000000( 12) -0.000038( 23) 2 O -0.000010( 2) 0.000000( 13) 0.000056( 24) 3 O 0.000049( 3) 0.000000( 14) -0.000035( 25) 4 C 0.000015( 4) 0.000019( 15) 0.000009( 26) 5 H 0.000000( 5) -0.000003( 16) -0.000003( 27) 6 H -0.000005( 6) -0.000001( 17) 0.000001( 28) 7 H 0.000006( 7) 0.000011( 18) 0.000001( 29) 8 C 0.000015( 8) -0.000019( 19) 0.000009( 30) 9 H -0.000005( 9) 0.000001( 20) 0.000001( 31) 10 H 0.000000( 10) 0.000002( 21) -0.000003( 32) 11 H 0.000006( 11) -0.000011( 22) 0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000071217 RMS 0.000021380 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376126 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) = -628.400895077 A.U. after 9 cycles Convg = 0.5011D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09575 -19.13663 -19.13663 -10.23403 -10.22800 Alpha occ. eigenvalues -- -8.12501 -6.08902 -6.08864 -6.08845 -1.09610 Alpha occ. eigenvalues -- -0.99225 -0.79759 -0.74975 -0.60397 -0.50463 Alpha occ. eigenvalues -- -0.48829 -0.48185 -0.45010 -0.44279 -0.42304 Alpha occ. eigenvalues -- -0.42139 -0.32485 -0.31091 -0.29436 -0.28947 Alpha virt. eigenvalues -- 0.05916 0.07134 0.08170 0.08544 0.09373 Alpha virt. eigenvalues -- 0.13173 0.14030 0.14632 0.15085 0.15827 Alpha virt. eigenvalues -- 0.36803 0.37233 0.42669 0.43441 0.49701 Alpha virt. eigenvalues -- 0.50142 0.53392 0.54182 0.65022 0.69929 Alpha virt. eigenvalues -- 0.72584 0.77172 0.81032 0.81785 0.83879 Alpha virt. eigenvalues -- 0.85427 0.87060 0.87981 0.88370 0.90224 Alpha virt. eigenvalues -- 0.97250 1.01892 1.03235 1.05874 1.16078 Alpha virt. eigenvalues -- 1.16911 1.19447 1.23765 1.27037 1.38492 Alpha virt. eigenvalues -- 1.61282 1.62105 1.64231 1.73901 1.74808 Alpha virt. eigenvalues -- 1.81210 1.81446 1.86288 1.86828 2.01824 Alpha virt. eigenvalues -- 2.05673 2.07154 2.09538 2.17093 2.17779 Alpha virt. eigenvalues -- 2.19131 2.21800 2.27738 2.29879 2.74292 Alpha virt. eigenvalues -- 2.81647 3.82669 3.85993 3.92954 4.18145 Alpha virt. eigenvalues -- 4.18819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.759716 0.438438 0.438448 0.159609 -0.003796 -0.003792 2 O 0.438438 8.244366 -0.044036 -0.056379 -0.000250 0.001876 3 O 0.438448 -0.044036 8.244346 -0.056377 0.001876 -0.000249 4 C 0.159609 -0.056379 -0.056377 5.618854 0.336182 0.336179 5 H -0.003796 -0.000250 0.001876 0.336182 0.514526 -0.026382 6 H -0.003792 0.001876 -0.000249 0.336179 -0.026382 0.514509 7 H -0.013621 -0.000115 -0.000117 0.361417 -0.019854 -0.019852 8 C 0.174701 -0.057083 -0.057080 -0.072635 0.000276 0.000274 9 H -0.004415 0.001874 -0.000309 0.000375 0.000207 -0.000132 10 H -0.004420 -0.000310 0.001874 0.000376 -0.000132 0.000207 11 H -0.014565 -0.000158 -0.000160 0.002766 -0.000015 -0.000015 7 8 9 10 11 1 S -0.013621 0.174701 -0.004415 -0.004420 -0.014565 2 O -0.000115 -0.057083 0.001874 -0.000310 -0.000158 3 O -0.000117 -0.057080 -0.000309 0.001874 -0.000160 4 C 0.361417 -0.072635 0.000375 0.000376 0.002766 5 H -0.019854 0.000276 0.000207 -0.000132 -0.000015 6 H -0.019852 0.000274 -0.000132 0.000207 -0.000015 7 H 0.473423 0.002873 -0.000019 -0.000019 -0.000057 8 C 0.002873 5.601412 0.336390 0.336392 0.364048 9 H -0.000019 0.336390 0.510963 -0.026146 -0.018482 10 H -0.000019 0.336392 -0.026146 0.510989 -0.018485 11 H -0.000057 0.364048 -0.018482 -0.018485 0.452503 Mulliken atomic charges: 1 1 S 1.073697 2 O -0.528222 3 O -0.528214 4 C -0.630366 5 H 0.197362 6 H 0.197377 7 H 0.215941 8 C -0.629566 9 H 0.199695 10 H 0.199674 11 H 0.232621 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.073697 2 O -0.528222 3 O -0.528214 4 C -0.019685 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.002425 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765590 2 O -0.771973 3 O -0.771971 4 C -0.204608 5 H 0.018768 6 H 0.018776 7 H 0.042409 8 C -0.198977 9 H 0.022397 10 H 0.022384 11 H 0.057205 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765590 2 O -0.771973 3 O -0.771971 4 C -0.124654 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.096992 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.2885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2208 Y= -4.6058 Z= -0.0004 Tot= 4.6111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5296 YY= -38.1589 ZZ= -42.8782 XY= 0.1024 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9926 YY= -0.6367 ZZ= -5.3560 XY= 0.1024 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2950 YYY= -0.6302 ZZZ= -0.0041 XYY= -0.2937 XXY= 0.5706 XXZ= 0.0012 XZZ= -0.1558 YZZ= -7.0494 YYZ= 0.0025 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7412 YYYY= -188.8863 ZZZZ= -166.3163 XXXY= 0.7350 XXXZ= -0.0001 YYYX= 0.3558 YYYZ= -0.0046 ZZZX= 0.0000 ZZZY= 0.0028 XXYY= -69.2022 XXZZ= -65.2989 YYZZ= -57.5940 XXYZ= 0.0027 YYXZ= 0.0001 ZZXY= 0.0562 N-N= 2.706260376126D+02 E-N=-2.024753762968D+03 KE= 6.248255773379D+02 Exact polarizability: 45.977 0.004 42.735 0.000 0.000 42.524 Approx polarizability: 58.648 -0.033 62.850 0.000 -0.001 72.742 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003248003 -0.000072348 0.000003667 2 8 0.001207304 0.000022595 0.000055164 3 8 0.001207311 0.000026554 -0.000056318 4 6 0.000583876 -0.000134516 -0.000000131 5 1 -0.000087793 -0.000077218 -0.000031836 6 1 -0.000089040 -0.000079218 0.000032696 7 1 0.000003939 0.000023537 -0.000001963 8 6 0.000611768 0.000144307 -0.000000316 9 1 -0.000093750 0.000072696 -0.000028965 10 1 -0.000094888 0.000074427 0.000030004 11 1 -0.000000724 -0.000000814 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248003 RMS 0.000658105 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376122 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) = -628.400895077 A.U. after 9 cycles Convg = 0.4926D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09575 -19.13663 -19.13663 -10.23403 -10.22800 Alpha occ. eigenvalues -- -8.12501 -6.08902 -6.08864 -6.08845 -1.09610 Alpha occ. eigenvalues -- -0.99225 -0.79759 -0.74975 -0.60397 -0.50463 Alpha occ. eigenvalues -- -0.48829 -0.48185 -0.45010 -0.44279 -0.42304 Alpha occ. eigenvalues -- -0.42139 -0.32485 -0.31091 -0.29436 -0.28947 Alpha virt. eigenvalues -- 0.05916 0.07134 0.08170 0.08544 0.09373 Alpha virt. eigenvalues -- 0.13173 0.14030 0.14632 0.15085 0.15827 Alpha virt. eigenvalues -- 0.36803 0.37233 0.42669 0.43441 0.49701 Alpha virt. eigenvalues -- 0.50142 0.53392 0.54182 0.65022 0.69929 Alpha virt. eigenvalues -- 0.72584 0.77172 0.81032 0.81785 0.83879 Alpha virt. eigenvalues -- 0.85427 0.87060 0.87981 0.88370 0.90224 Alpha virt. eigenvalues -- 0.97250 1.01892 1.03235 1.05874 1.16078 Alpha virt. eigenvalues -- 1.16911 1.19447 1.23765 1.27037 1.38492 Alpha virt. eigenvalues -- 1.61282 1.62105 1.64231 1.73901 1.74808 Alpha virt. eigenvalues -- 1.81210 1.81446 1.86288 1.86828 2.01824 Alpha virt. eigenvalues -- 2.05673 2.07154 2.09538 2.17093 2.17779 Alpha virt. eigenvalues -- 2.19131 2.21800 2.27738 2.29879 2.74292 Alpha virt. eigenvalues -- 2.81647 3.82669 3.85993 3.92954 4.18145 Alpha virt. eigenvalues -- 4.18819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.759716 0.438438 0.438448 0.174701 -0.004420 -0.004415 2 O 0.438438 8.244366 -0.044036 -0.057083 -0.000310 0.001874 3 O 0.438448 -0.044036 8.244346 -0.057080 0.001874 -0.000309 4 C 0.174701 -0.057083 -0.057080 5.601412 0.336392 0.336390 5 H -0.004420 -0.000310 0.001874 0.336392 0.510990 -0.026146 6 H -0.004415 0.001874 -0.000309 0.336390 -0.026146 0.510963 7 H -0.014565 -0.000158 -0.000160 0.364048 -0.018485 -0.018482 8 C 0.159609 -0.056379 -0.056377 -0.072635 0.000376 0.000375 9 H -0.003792 0.001876 -0.000249 0.000274 0.000207 -0.000132 10 H -0.003796 -0.000250 0.001876 0.000276 -0.000132 0.000207 11 H -0.013621 -0.000115 -0.000117 0.002873 -0.000019 -0.000019 7 8 9 10 11 1 S -0.014565 0.159609 -0.003792 -0.003796 -0.013621 2 O -0.000158 -0.056379 0.001876 -0.000250 -0.000115 3 O -0.000160 -0.056377 -0.000249 0.001876 -0.000117 4 C 0.364048 -0.072635 0.000274 0.000276 0.002873 5 H -0.018485 0.000376 0.000207 -0.000132 -0.000019 6 H -0.018482 0.000375 -0.000132 0.000207 -0.000019 7 H 0.452503 0.002766 -0.000015 -0.000015 -0.000057 8 C 0.002766 5.618854 0.336179 0.336182 0.361417 9 H -0.000015 0.336179 0.514510 -0.026382 -0.019852 10 H -0.000015 0.336182 -0.026382 0.514526 -0.019854 11 H -0.000057 0.361417 -0.019852 -0.019854 0.473423 Mulliken atomic charges: 1 1 S 1.073697 2 O -0.528222 3 O -0.528214 4 C -0.629566 5 H 0.199673 6 H 0.199696 7 H 0.232621 8 C -0.630366 9 H 0.197377 10 H 0.197363 11 H 0.215941 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.073697 2 O -0.528222 3 O -0.528214 4 C 0.002425 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.019685 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765590 2 O -0.771973 3 O -0.771971 4 C -0.198977 5 H 0.022383 6 H 0.022398 7 H 0.057205 8 C -0.204608 9 H 0.018776 10 H 0.018768 11 H 0.042409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765590 2 O -0.771973 3 O -0.771971 4 C -0.096992 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.124654 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.2885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2208 Y= -4.6058 Z= -0.0004 Tot= 4.6111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5296 YY= -38.1589 ZZ= -42.8782 XY= -0.1024 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9926 YY= -0.6367 ZZ= -5.3560 XY= -0.1024 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2950 YYY= -0.6302 ZZZ= -0.0041 XYY= 0.2937 XXY= 0.5706 XXZ= 0.0012 XZZ= 0.1558 YZZ= -7.0494 YYZ= 0.0025 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7412 YYYY= -188.8863 ZZZZ= -166.3163 XXXY= -0.7350 XXXZ= 0.0003 YYYX= -0.3558 YYYZ= -0.0046 ZZZX= -0.0001 ZZZY= 0.0028 XXYY= -69.2022 XXZZ= -65.2989 YYZZ= -57.5940 XXYZ= 0.0027 YYXZ= -0.0001 ZZXY= -0.0562 N-N= 2.706260376122D+02 E-N=-2.024753762954D+03 KE= 6.248255773321D+02 Exact polarizability: 45.977 -0.004 42.735 0.000 0.000 42.524 Approx polarizability: 58.648 0.033 62.850 0.000 -0.001 72.742 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003247994 -0.000072348 0.000003669 2 8 -0.001207360 0.000022596 0.000055163 3 8 -0.001207244 0.000026553 -0.000056319 4 6 -0.000611782 0.000144320 -0.000000290 5 1 0.000094910 0.000074445 0.000030042 6 1 0.000093733 0.000072666 -0.000028942 7 1 0.000000732 -0.000000812 -0.000002076 8 6 -0.000583890 -0.000134529 -0.000000162 9 1 0.000089022 -0.000079184 0.000032676 10 1 0.000087815 -0.000077241 -0.000031869 11 1 -0.000003931 0.000023534 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247994 RMS 0.000658104 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376124 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) = -628.404313554 A.U. after 9 cycles Convg = 0.5129D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 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= 4.36D-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 -- -89.09533 -19.13702 -19.13701 -10.22872 -10.22871 Alpha occ. eigenvalues -- -8.12466 -6.08873 -6.08823 -6.08810 -1.09646 Alpha occ. eigenvalues -- -0.99280 -0.79585 -0.74769 -0.60269 -0.50318 Alpha occ. eigenvalues -- -0.48745 -0.47998 -0.44744 -0.44126 -0.42152 Alpha occ. eigenvalues -- -0.42137 -0.32561 -0.31160 -0.29498 -0.28929 Alpha virt. eigenvalues -- 0.06124 0.07364 0.08337 0.08802 0.09474 Alpha virt. eigenvalues -- 0.13334 0.14160 0.15004 0.15352 0.16008 Alpha virt. eigenvalues -- 0.36702 0.37136 0.42847 0.43490 0.49868 Alpha virt. eigenvalues -- 0.50309 0.53987 0.54132 0.65149 0.70198 Alpha virt. eigenvalues -- 0.72716 0.77234 0.81217 0.81654 0.84079 Alpha virt. eigenvalues -- 0.85660 0.87305 0.88226 0.88519 0.90397 Alpha virt. eigenvalues -- 0.97467 1.01775 1.03051 1.05859 1.16014 Alpha virt. eigenvalues -- 1.16803 1.19387 1.23989 1.27117 1.38525 Alpha virt. eigenvalues -- 1.61228 1.62308 1.64432 1.74021 1.74870 Alpha virt. eigenvalues -- 1.81115 1.81337 1.86201 1.86805 2.01848 Alpha virt. eigenvalues -- 2.05680 2.07085 2.09761 2.17313 2.17918 Alpha virt. eigenvalues -- 2.19389 2.22015 2.27903 2.29880 2.74195 Alpha virt. eigenvalues -- 2.81539 3.82582 3.85940 3.92964 4.18535 Alpha virt. eigenvalues -- 4.18862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.757469 0.438007 0.438016 0.171270 -0.004279 -0.004275 2 O 0.438007 8.249792 -0.043861 -0.056852 -0.000295 0.001856 3 O 0.438016 -0.043861 8.249775 -0.056849 0.001856 -0.000294 4 C 0.171270 -0.056852 -0.056849 5.604412 0.337605 0.337601 5 H -0.004279 -0.000295 0.001856 0.337605 0.505356 -0.025317 6 H -0.004275 0.001856 -0.000294 0.337601 -0.025317 0.505342 7 H -0.014117 -0.000120 -0.000123 0.361629 -0.019105 -0.019103 8 C 0.171270 -0.056852 -0.056849 -0.072771 0.000248 0.000247 9 H -0.004275 0.001856 -0.000294 0.000247 0.000195 -0.000122 10 H -0.004279 -0.000295 0.001856 0.000248 -0.000122 0.000195 11 H -0.014117 -0.000120 -0.000122 0.002848 -0.000016 -0.000016 7 8 9 10 11 1 S -0.014117 0.171270 -0.004275 -0.004279 -0.014117 2 O -0.000120 -0.056852 0.001856 -0.000295 -0.000120 3 O -0.000123 -0.056849 -0.000294 0.001856 -0.000122 4 C 0.361629 -0.072771 0.000247 0.000248 0.002848 5 H -0.019105 0.000248 0.000195 -0.000122 -0.000016 6 H -0.019103 0.000247 -0.000122 0.000195 -0.000016 7 H 0.468093 0.002848 -0.000016 -0.000016 -0.000059 8 C 0.002848 5.604412 0.337601 0.337605 0.361629 9 H -0.000016 0.337601 0.505342 -0.025317 -0.019103 10 H -0.000016 0.337605 -0.025317 0.505356 -0.019105 11 H -0.000059 0.361629 -0.019103 -0.019105 0.468093 Mulliken atomic charges: 1 1 S 1.069311 2 O -0.533117 3 O -0.533111 4 C -0.629388 5 H 0.203873 6 H 0.203886 7 H 0.220088 8 C -0.629388 9 H 0.203886 10 H 0.203873 11 H 0.220088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.069311 2 O -0.533117 3 O -0.533111 4 C -0.001542 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.001542 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765752 2 O -0.780169 3 O -0.780170 4 C -0.200225 5 H 0.025390 6 H 0.025396 7 H 0.046733 8 C -0.200225 9 H 0.025396 10 H 0.025390 11 H 0.046733 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765752 2 O -0.780169 3 O -0.780170 4 C -0.102706 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.102706 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.1740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.8108 Z= -0.0004 Tot= 4.8108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4940 YY= -38.0255 ZZ= -42.8931 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9769 YY= -0.5547 ZZ= -5.4222 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3464 ZZZ= -0.0042 XYY= 0.0000 XXY= 0.1938 XXZ= 0.0011 XZZ= 0.0000 YZZ= -7.3511 YYZ= 0.0026 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.8578 YYYY= -188.0932 ZZZZ= -166.3929 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0048 ZZZX= -0.0001 ZZZY= 0.0029 XXYY= -68.6279 XXZZ= -65.1722 YYZZ= -57.5026 XXYZ= 0.0027 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.706260376124D+02 E-N=-2.024798090682D+03 KE= 6.248282683780D+02 Exact polarizability: 45.977 0.000 42.626 0.000 0.000 42.396 Approx polarizability: 58.634 0.000 62.612 0.000 -0.001 72.424 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.003501515 0.000003816 2 8 -0.000000027 0.001494760 0.000690657 3 8 0.000000032 0.001498967 -0.000692026 4 6 -0.000184608 0.000404584 -0.000000153 5 1 -0.000053073 -0.000036761 -0.000103239 6 1 -0.000054401 -0.000038838 0.000104118 7 1 0.000064053 -0.000075089 -0.000001942 8 6 0.000184594 0.000404571 -0.000000185 9 1 0.000054382 -0.000038803 0.000104098 10 1 0.000053097 -0.000036784 -0.000103273 11 1 -0.000064044 -0.000075091 -0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501515 RMS 0.000742090 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376124 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) = -628.397465032 A.U. after 9 cycles Convg = 0.9204D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 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= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 43.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09617 -19.13624 -19.13624 -10.23331 -10.23331 Alpha occ. eigenvalues -- -8.12535 -6.08932 -6.08895 -6.08891 -1.09574 Alpha occ. eigenvalues -- -0.99171 -0.79909 -0.75203 -0.60525 -0.50604 Alpha occ. eigenvalues -- -0.48898 -0.48338 -0.45299 -0.44382 -0.42526 Alpha occ. eigenvalues -- -0.42153 -0.32409 -0.31021 -0.29375 -0.28965 Alpha virt. eigenvalues -- 0.05706 0.06977 0.08063 0.08300 0.09218 Alpha virt. eigenvalues -- 0.12993 0.13987 0.14520 0.14546 0.15505 Alpha virt. eigenvalues -- 0.37059 0.37179 0.42488 0.43394 0.49543 Alpha virt. eigenvalues -- 0.49984 0.53378 0.53648 0.64890 0.69658 Alpha virt. eigenvalues -- 0.72452 0.77106 0.80853 0.81923 0.83758 Alpha virt. eigenvalues -- 0.85245 0.86691 0.87793 0.88157 0.90064 Alpha virt. eigenvalues -- 0.97004 1.02010 1.03419 1.05887 1.16145 Alpha virt. eigenvalues -- 1.17016 1.19508 1.23567 1.26930 1.38460 Alpha virt. eigenvalues -- 1.61336 1.61908 1.64044 1.73768 1.74739 Alpha virt. eigenvalues -- 1.81306 1.81555 1.86375 1.86852 2.01801 Alpha virt. eigenvalues -- 2.05668 2.07226 2.09333 2.16874 2.17653 Alpha virt. eigenvalues -- 2.18888 2.21558 2.27557 2.29873 2.74389 Alpha virt. eigenvalues -- 2.81756 3.82756 3.86045 3.92947 4.18060 Alpha virt. eigenvalues -- 4.18471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.761548 0.438886 0.438897 0.163255 -0.003931 -0.003926 2 O 0.438886 8.238949 -0.044212 -0.056622 -0.000263 0.001894 3 O 0.438897 -0.044212 8.238926 -0.056619 0.001893 -0.000263 4 C 0.163255 -0.056622 -0.056619 5.615663 0.334891 0.334890 5 H -0.003931 -0.000263 0.001893 0.334891 0.520267 -0.027223 6 H -0.003926 0.001894 -0.000263 0.334890 -0.027223 0.520237 7 H -0.014103 -0.000154 -0.000157 0.364000 -0.019224 -0.019222 8 C 0.163255 -0.056622 -0.056619 -0.072519 0.000404 0.000402 9 H -0.003926 0.001894 -0.000263 0.000402 0.000219 -0.000143 10 H -0.003931 -0.000263 0.001893 0.000404 -0.000143 0.000219 11 H -0.014103 -0.000155 -0.000157 0.002792 -0.000018 -0.000019 7 8 9 10 11 1 S -0.014103 0.163255 -0.003926 -0.003931 -0.014103 2 O -0.000154 -0.056622 0.001894 -0.000263 -0.000155 3 O -0.000157 -0.056619 -0.000263 0.001893 -0.000157 4 C 0.364000 -0.072519 0.000402 0.000404 0.002792 5 H -0.019224 0.000404 0.000219 -0.000143 -0.000018 6 H -0.019222 0.000402 -0.000143 0.000219 -0.000019 7 H 0.457622 0.002792 -0.000019 -0.000018 -0.000056 8 C 0.002792 5.615663 0.334890 0.334891 0.364000 9 H -0.000019 0.334890 0.520238 -0.027223 -0.019222 10 H -0.000018 0.334891 -0.027223 0.520267 -0.019224 11 H -0.000056 0.364000 -0.019222 -0.019224 0.457622 Mulliken atomic charges: 1 1 S 1.078080 2 O -0.523330 3 O -0.523319 4 C -0.630536 5 H 0.193128 6 H 0.193152 7 H 0.228540 8 C -0.630536 9 H 0.193152 10 H 0.193128 11 H 0.228540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.078080 2 O -0.523330 3 O -0.523319 4 C -0.015715 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.015715 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765421 2 O -0.763794 3 O -0.763789 4 C -0.203310 5 H 0.015716 6 H 0.015732 7 H 0.052943 8 C -0.203310 9 H 0.015731 10 H 0.015716 11 H 0.052943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765421 2 O -0.763794 3 O -0.763789 4 C -0.118919 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.118919 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.4028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.4003 Z= -0.0004 Tot= 4.4003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5630 YY= -38.2934 ZZ= -42.8639 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0104 YY= -0.7199 ZZ= -5.2905 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0888 ZZZ= -0.0041 XYY= 0.0000 XXY= 0.9485 XXZ= 0.0013 XZZ= 0.0000 YZZ= -6.7465 YYZ= 0.0024 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.5955 YYYY= -189.6865 ZZZZ= -166.2426 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.0043 ZZZX= -0.0001 ZZZY= 0.0028 XXYY= -69.7775 XXZZ= -65.4259 YYZZ= -57.6885 XXYZ= 0.0027 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.706260376124D+02 E-N=-2.024709427491D+03 KE= 6.248228479564D+02 Exact polarizability: 45.970 0.000 42.845 0.000 0.000 42.652 Approx polarizability: 58.649 0.000 63.093 0.000 -0.002 73.061 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.003340914 0.000003560 2 8 -0.000000030 -0.001432183 -0.000574799 3 8 0.000000035 -0.001428460 0.000573826 4 6 0.000151954 -0.000372136 -0.000000273 5 1 0.000058870 0.000019927 0.000104231 6 1 0.000057766 0.000018242 -0.000103142 7 1 -0.000084907 0.000093833 -0.000002104 8 6 -0.000151968 -0.000372149 -0.000000299 9 1 -0.000057782 0.000018271 -0.000103166 10 1 -0.000058850 0.000019910 0.000104193 11 1 0.000084916 0.000093830 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340914 RMS 0.000703375 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376124 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) = -628.400889240 A.U. after 8 cycles Convg = 0.8539D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 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 -- -89.09575 -19.13759 -19.13567 -10.23101 -10.23101 Alpha occ. eigenvalues -- -8.12501 -6.08903 -6.08859 -6.08850 -1.09611 Alpha occ. eigenvalues -- -0.99224 -0.79746 -0.74985 -0.60397 -0.50461 Alpha occ. eigenvalues -- -0.48821 -0.48163 -0.45021 -0.44258 -0.42339 Alpha occ. eigenvalues -- -0.42147 -0.32488 -0.31098 -0.29432 -0.28941 Alpha virt. eigenvalues -- 0.05922 0.07164 0.08191 0.08566 0.09349 Alpha virt. eigenvalues -- 0.13164 0.14053 0.14778 0.14922 0.15781 Alpha virt. eigenvalues -- 0.36881 0.37159 0.42664 0.43443 0.49706 Alpha virt. eigenvalues -- 0.50149 0.53682 0.53888 0.65019 0.69928 Alpha virt. eigenvalues -- 0.72583 0.77171 0.81004 0.81820 0.83919 Alpha virt. eigenvalues -- 0.85450 0.87003 0.88158 0.88185 0.90232 Alpha virt. eigenvalues -- 0.97236 1.01890 1.03226 1.05880 1.16080 Alpha virt. eigenvalues -- 1.16913 1.19449 1.23777 1.27024 1.38492 Alpha virt. eigenvalues -- 1.61282 1.62108 1.64238 1.73893 1.74807 Alpha virt. eigenvalues -- 1.81206 1.81442 1.86293 1.86832 2.01823 Alpha virt. eigenvalues -- 2.05665 2.07165 2.09547 2.17093 2.17787 Alpha virt. eigenvalues -- 2.19139 2.21787 2.27729 2.29875 2.74287 Alpha virt. eigenvalues -- 2.81652 3.82661 3.86000 3.92956 4.18297 Alpha virt. eigenvalues -- 4.18666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.759417 0.436284 0.440609 0.167313 -0.003853 -0.004353 2 O 0.436284 8.253970 -0.044035 -0.056894 -0.000226 0.001849 3 O 0.440609 -0.044035 8.234766 -0.056578 0.001900 -0.000332 4 C 0.167313 -0.056894 -0.056578 5.610006 0.334118 0.338336 5 H -0.003853 -0.000226 0.001900 0.334118 0.522074 -0.026261 6 H -0.004353 0.001849 -0.000332 0.338336 -0.026261 0.503566 7 H -0.014110 -0.000125 -0.000151 0.362839 -0.019742 -0.018590 8 C 0.167313 -0.056894 -0.056578 -0.072658 0.000359 0.000291 9 H -0.004353 0.001849 -0.000332 0.000291 0.000207 -0.000122 10 H -0.003853 -0.000226 0.001900 0.000359 -0.000142 0.000207 11 H -0.014110 -0.000125 -0.000151 0.002820 -0.000019 -0.000016 7 8 9 10 11 1 S -0.014110 0.167313 -0.004353 -0.003853 -0.014110 2 O -0.000125 -0.056894 0.001849 -0.000226 -0.000125 3 O -0.000151 -0.056578 -0.000332 0.001900 -0.000151 4 C 0.362839 -0.072658 0.000291 0.000359 0.002820 5 H -0.019742 0.000359 0.000207 -0.000142 -0.000019 6 H -0.018590 0.000291 -0.000122 0.000207 -0.000016 7 H 0.462834 0.002820 -0.000016 -0.000019 -0.000057 8 C 0.002820 5.610006 0.338336 0.334118 0.362839 9 H -0.000016 0.338336 0.503567 -0.026261 -0.018590 10 H -0.000019 0.334118 -0.026261 0.522074 -0.019742 11 H -0.000057 0.362839 -0.018590 -0.019742 0.462834 Mulliken atomic charges: 1 1 S 1.073697 2 O -0.535426 3 O -0.521019 4 C -0.629952 5 H 0.191585 6 H 0.205425 7 H 0.224316 8 C -0.629952 9 H 0.205425 10 H 0.191585 11 H 0.224317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.073697 2 O -0.535426 3 O -0.521019 4 C -0.008626 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.008626 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765602 2 O -0.782311 3 O -0.761672 4 C -0.201756 5 H 0.014965 6 H 0.026144 7 H 0.049839 8 C -0.201756 9 H 0.026143 10 H 0.014965 11 H 0.049839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765602 2 O -0.782311 3 O -0.761672 4 C -0.110809 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.110809 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.2884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6055 Z= -0.2047 Tot= 4.6101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5282 YY= -38.1596 ZZ= -42.8787 XY= 0.0000 XZ= 0.0000 YZ= 0.0435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9939 YY= -0.6374 ZZ= -5.3565 XY= 0.0000 XZ= 0.0000 YZ= 0.0435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6284 ZZZ= -0.5828 XYY= 0.0000 XXY= 0.5711 XXZ= -0.2800 XZZ= 0.0000 YZZ= -7.0487 YYZ= -0.3825 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7238 YYYY= -188.8905 ZZZZ= -166.3188 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.3149 ZZZX= -0.0001 ZZZY= -0.0198 XXYY= -69.2024 XXZZ= -65.2990 YYZZ= -57.5961 XXYZ= 0.3036 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.706260376124D+02 E-N=-2.024753753036D+03 KE= 6.248255465514D+02 Exact polarizability: 45.973 0.000 42.735 0.000 -0.128 42.524 Approx polarizability: 58.640 0.000 62.850 0.000 -0.291 72.742 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000084391 -0.003336578 2 8 -0.000000027 0.000379936 0.001776573 3 8 0.000000034 -0.000328288 0.001633605 4 6 -0.000017776 0.000022592 0.000157533 5 1 -0.000018275 -0.000123775 0.000008587 6 1 0.000022675 0.000112429 -0.000001232 7 1 -0.000010628 0.000005128 -0.000201682 8 6 0.000017763 0.000022579 0.000157504 9 1 -0.000022695 0.000112462 -0.000001256 10 1 0.000018295 -0.000123794 0.000008554 11 1 0.000010639 0.000005123 -0.000201608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336578 RMS 0.000726293 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6260376124 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 270.6260376124 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) = -628.400888594 A.U. after 8 cycles Convg = 0.8513D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 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 -- -89.09575 -19.13759 -19.13567 -10.23101 -10.23101 Alpha occ. eigenvalues -- -8.12501 -6.08903 -6.08859 -6.08850 -1.09611 Alpha occ. eigenvalues -- -0.99224 -0.79746 -0.74985 -0.60397 -0.50461 Alpha occ. eigenvalues -- -0.48821 -0.48163 -0.45021 -0.44258 -0.42339 Alpha occ. eigenvalues -- -0.42147 -0.32488 -0.31098 -0.29432 -0.28941 Alpha virt. eigenvalues -- 0.05922 0.07164 0.08191 0.08566 0.09349 Alpha virt. eigenvalues -- 0.13163 0.14054 0.14777 0.14920 0.15783 Alpha virt. eigenvalues -- 0.36881 0.37159 0.42664 0.43443 0.49706 Alpha virt. eigenvalues -- 0.50149 0.53682 0.53888 0.65019 0.69928 Alpha virt. eigenvalues -- 0.72583 0.77171 0.81004 0.81820 0.83919 Alpha virt. eigenvalues -- 0.85449 0.87002 0.88158 0.88185 0.90232 Alpha virt. eigenvalues -- 0.97236 1.01890 1.03226 1.05880 1.16081 Alpha virt. eigenvalues -- 1.16913 1.19449 1.23777 1.27024 1.38492 Alpha virt. eigenvalues -- 1.61282 1.62108 1.64238 1.73893 1.74807 Alpha virt. eigenvalues -- 1.81205 1.81442 1.86293 1.86832 2.01824 Alpha virt. eigenvalues -- 2.05665 2.07166 2.09547 2.17093 2.17787 Alpha virt. eigenvalues -- 2.19139 2.21787 2.27729 2.29875 2.74287 Alpha virt. eigenvalues -- 2.81652 3.82661 3.86000 3.92956 4.18297 Alpha virt. eigenvalues -- 4.18666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.759418 0.440599 0.436293 0.167312 -0.004357 -0.003849 2 O 0.440599 8.234785 -0.044035 -0.056581 -0.000333 0.001901 3 O 0.436293 -0.044035 8.253950 -0.056891 0.001849 -0.000226 4 C 0.167312 -0.056581 -0.056891 5.610008 0.338338 0.334115 5 H -0.004357 -0.000333 0.001849 0.338338 0.503594 -0.026262 6 H -0.003849 0.001901 -0.000226 0.334115 -0.026262 0.522058 7 H -0.014109 -0.000149 -0.000128 0.362840 -0.018592 -0.019739 8 C 0.167312 -0.056581 -0.056891 -0.072658 0.000292 0.000358 9 H -0.003849 0.001901 -0.000226 0.000358 0.000207 -0.000142 10 H -0.004357 -0.000333 0.001849 0.000292 -0.000122 0.000207 11 H -0.014109 -0.000149 -0.000128 0.002820 -0.000016 -0.000019 7 8 9 10 11 1 S -0.014109 0.167312 -0.003849 -0.004357 -0.014109 2 O -0.000149 -0.056581 0.001901 -0.000333 -0.000149 3 O -0.000128 -0.056891 -0.000226 0.001849 -0.000128 4 C 0.362840 -0.072658 0.000358 0.000292 0.002820 5 H -0.018592 0.000292 0.000207 -0.000122 -0.000016 6 H -0.019739 0.000358 -0.000142 0.000207 -0.000019 7 H 0.462824 0.002820 -0.000019 -0.000016 -0.000057 8 C 0.002820 5.610008 0.334115 0.338338 0.362840 9 H -0.000019 0.334115 0.522058 -0.026262 -0.019739 10 H -0.000016 0.338338 -0.026262 0.503594 -0.018592 11 H -0.000057 0.362840 -0.019739 -0.018592 0.462825 Mulliken atomic charges: 1 1 S 1.073697 2 O -0.521025 3 O -0.535417 4 C -0.629953 5 H 0.205402 6 H 0.191599 7 H 0.224325 8 C -0.629953 9 H 0.191599 10 H 0.205402 11 H 0.224324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.073697 2 O -0.521025 3 O -0.535417 4 C -0.008627 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.008627 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.765601 2 O -0.761672 3 O -0.782307 4 C -0.201757 5 H 0.026129 6 H 0.014972 7 H 0.049845 8 C -0.201757 9 H 0.014972 10 H 0.026129 11 H 0.049845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.765601 2 O -0.761672 3 O -0.782307 4 C -0.110811 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.110811 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.2884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6055 Z= 0.2038 Tot= 4.6100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5282 YY= -38.1595 ZZ= -42.8788 XY= 0.0000 XZ= 0.0000 YZ= -0.0424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9940 YY= -0.6373 ZZ= -5.3566 XY= 0.0000 XZ= 0.0000 YZ= -0.0424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6287 ZZZ= 0.5746 XYY= 0.0000 XXY= 0.5713 XXZ= 0.2825 XZZ= 0.0000 YZZ= -7.0485 YYZ= 0.3875 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.7230 YYYY= -188.8897 ZZZZ= -166.3192 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.3241 ZZZX= -0.0001 ZZZY= 0.0255 XXYY= -69.2025 XXZZ= -65.2995 YYZZ= -57.5963 XXYZ= -0.2982 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.706260376124D+02 E-N=-2.024753744701D+03 KE= 6.248255456162D+02 Exact polarizability: 45.973 0.000 42.735 0.000 0.128 42.524 Approx polarizability: 58.640 0.000 62.849 0.000 0.288 72.743 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000084473 0.003344001 2 8 -0.000000029 -0.000332235 -0.001634965 3 8 0.000000033 0.000383921 -0.001777587 4 6 -0.000017826 0.000022616 -0.000157937 5 1 0.000024012 0.000114396 0.000002361 6 1 -0.000019367 -0.000125592 -0.000007780 7 1 -0.000010739 0.000004975 0.000197638 8 6 0.000017811 0.000022603 -0.000157966 9 1 0.000019351 -0.000125561 -0.000007799 10 1 -0.000023987 0.000114375 0.000002322 11 1 0.000010746 0.000004975 0.000197711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344001 RMS 0.000727593 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= 3 J= 2 Difference= 5.9252151088D-04 Isotropic polarizability= 43.74 Bohr**3. 1 2 3 1 0.459743D+02 2 0.000000D+00 0.427343D+02 3 0.482350D-05 -0.322657D-03 0.425235D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.4857513295D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 3 D= 2.9594871700D-04 Max difference in off-diagonal hyperpolarizabilities= 8.2953752754D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.191070D+01 2 0.000000D+00 -0.579282D+02 K= 3 block: 1 2 3 1 0.136479D-01 2 0.518164D-03 0.350487D-01 3 0.169930D-05 -0.675731D+02 -0.667300D-01 Full mass-weighted force constant matrix: Low frequencies --- -12.6879 -9.8923 -0.0022 -0.0016 0.0024 8.4951 Low frequencies --- 186.9429 214.0732 264.6883 Diagonal vibrational polarizability: 9.4266553 8.0129064 3.8076245 Diagonal vibrational hyperpolarizability: 0.0000025 -44.3808119 0.0051482 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 -- 186.9373 214.0703 264.6883 Red. masses -- 1.0301 1.0432 2.6021 Frc consts -- 0.0212 0.0282 0.1074 IR Inten -- 0.0000 0.4726 2.4065 Raman Activ -- 0.0241 0.0051 1.5269 Depolar (P) -- 0.7500 0.7500 0.6398 Depolar (U) -- 0.8571 0.8571 0.7804 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 -0.06 0.00 2 8 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 -0.10 0.02 3 8 0.02 0.00 0.00 0.00 0.01 0.02 0.00 -0.10 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.17 0.16 0.00 5 1 0.21 0.28 0.21 0.23 0.26 0.15 0.33 0.16 0.01 6 1 -0.21 -0.28 0.21 -0.23 -0.26 0.15 0.33 0.16 -0.01 7 1 0.00 0.00 -0.41 0.00 0.00 -0.46 0.00 0.40 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.17 0.16 0.00 9 1 -0.21 0.28 -0.21 0.23 -0.26 0.15 -0.33 0.16 -0.01 10 1 0.21 -0.28 -0.21 -0.23 0.26 0.15 -0.33 0.16 0.01 11 1 0.00 0.00 0.41 0.00 0.00 -0.46 0.00 0.40 0.00 4 5 6 A A A Frequencies -- 278.5711 352.6328 435.2333 Red. masses -- 3.9585 3.1302 4.6226 Frc consts -- 0.1810 0.2293 0.5159 IR Inten -- 0.0000 0.5811 33.3068 Raman Activ -- 2.3255 0.5805 5.2744 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 0.13 -0.13 0.00 0.00 2 8 0.26 0.00 0.00 0.00 0.19 0.03 0.25 0.00 0.00 3 8 -0.26 0.00 0.00 0.00 -0.19 0.03 0.25 0.00 0.00 4 6 0.00 0.00 0.21 0.00 0.00 -0.14 -0.14 0.19 0.00 5 1 -0.15 0.18 0.33 0.19 -0.26 -0.31 0.06 0.19 0.01 6 1 0.15 -0.18 0.33 -0.19 0.26 -0.31 0.06 0.19 -0.01 7 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.32 0.44 0.00 8 6 0.00 0.00 -0.21 0.00 0.00 -0.14 -0.14 -0.19 0.00 9 1 0.15 0.18 -0.33 0.19 0.26 -0.31 0.06 -0.19 0.01 10 1 -0.15 -0.18 -0.33 -0.19 -0.26 -0.31 0.06 -0.19 -0.01 11 1 0.00 0.00 -0.26 0.00 0.00 -0.18 -0.32 -0.44 0.00 7 8 9 A A A Frequencies -- 474.1698 660.9062 734.4582 Red. masses -- 8.2960 4.7935 3.1597 Frc consts -- 1.0990 1.2336 1.0042 IR Inten -- 22.9127 12.3418 53.5085 Raman Activ -- 6.8546 25.4793 10.1218 Depolar (P) -- 0.4219 0.0592 0.7500 Depolar (U) -- 0.5934 0.1118 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.18 0.00 0.00 0.16 0.00 0.18 0.00 0.00 2 8 0.00 -0.28 0.29 0.00 0.01 0.15 -0.03 0.00 0.00 3 8 0.00 -0.28 -0.29 0.00 0.01 -0.15 -0.03 0.00 0.00 4 6 -0.21 0.13 0.00 0.27 -0.17 0.00 -0.14 0.17 0.00 5 1 -0.33 0.13 0.00 0.13 -0.18 0.00 -0.42 0.16 -0.02 6 1 -0.33 0.13 0.00 0.13 -0.18 0.00 -0.41 0.16 0.02 7 1 -0.07 -0.06 0.00 0.39 -0.33 0.00 0.10 -0.17 0.00 8 6 0.21 0.13 0.00 -0.27 -0.17 0.00 -0.14 -0.17 0.00 9 1 0.33 0.13 0.00 -0.13 -0.18 0.00 -0.41 -0.16 -0.02 10 1 0.33 0.13 0.00 -0.13 -0.18 0.00 -0.42 -0.16 0.02 11 1 0.07 -0.06 0.00 -0.39 -0.33 0.00 0.10 0.17 0.00 10 11 12 A A A Frequencies -- 954.1655 962.9342 1009.8985 Red. masses -- 1.2481 1.5893 1.4263 Frc consts -- 0.6695 0.8683 0.8570 IR Inten -- 0.0000 61.6918 0.7967 Raman Activ -- 7.0723 0.4457 7.8911 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 0.10 0.00 0.00 0.00 0.00 0.01 2 8 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.05 0.05 3 8 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 0.05 4 6 0.00 0.00 0.10 -0.09 -0.06 0.00 0.00 0.00 -0.11 5 1 0.35 -0.31 -0.11 0.27 0.01 0.05 -0.34 0.32 0.10 6 1 -0.35 0.31 -0.11 0.27 0.01 -0.05 0.34 -0.32 0.10 7 1 0.00 0.00 -0.17 -0.41 0.40 0.00 0.00 0.00 0.18 8 6 0.00 0.00 -0.10 -0.09 0.06 0.00 0.00 0.00 -0.11 9 1 -0.35 -0.31 0.11 0.27 -0.01 0.05 -0.34 -0.32 0.10 10 1 0.35 0.31 0.11 0.27 -0.01 -0.05 0.34 0.32 0.10 11 1 0.00 0.00 0.17 -0.41 -0.40 0.00 0.00 0.00 0.18 13 14 15 A A A Frequencies -- 1021.2953 1138.3239 1328.3143 Red. masses -- 1.6035 5.9163 12.8192 Frc consts -- 0.9854 4.5168 13.3264 IR Inten -- 0.0807 162.5334 211.7032 Raman Activ -- 10.1606 5.9932 3.6421 Depolar (P) -- 0.3494 0.2075 0.7500 Depolar (U) -- 0.5178 0.3437 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.43 2 8 0.00 0.05 0.09 0.00 -0.18 -0.26 0.00 -0.21 -0.39 3 8 0.00 0.05 -0.09 0.00 -0.18 0.26 0.00 0.21 -0.39 4 6 -0.06 -0.09 0.00 -0.04 -0.09 0.00 0.00 0.00 -0.09 5 1 0.30 -0.02 0.05 0.36 -0.05 0.04 -0.11 0.22 0.08 6 1 0.31 -0.03 -0.05 0.36 -0.05 -0.04 0.11 -0.22 0.08 7 1 -0.39 0.37 0.00 -0.24 0.20 0.00 0.00 0.00 0.27 8 6 0.06 -0.09 0.00 0.04 -0.09 0.00 0.00 0.00 -0.09 9 1 -0.31 -0.03 -0.05 -0.36 -0.05 -0.04 -0.11 -0.22 0.08 10 1 -0.30 -0.02 0.05 -0.36 -0.05 0.04 0.11 0.22 0.08 11 1 0.39 0.37 0.00 0.24 0.20 0.00 0.00 0.00 0.27 16 17 18 A A A Frequencies -- 1364.0937 1382.7898 1478.0687 Red. masses -- 1.2134 1.2043 1.0517 Frc consts -- 1.3303 1.3567 1.3537 IR Inten -- 9.3123 11.9606 0.0000 Raman Activ -- 0.9711 0.2006 29.8211 Depolar (P) -- 0.7500 0.3969 0.7500 Depolar (U) -- 0.8571 0.5683 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.08 -0.05 0.00 -0.07 0.06 0.00 0.00 0.00 -0.04 5 1 -0.35 0.15 0.12 0.34 -0.16 -0.13 0.32 0.11 0.05 6 1 -0.35 0.15 -0.12 0.34 -0.17 0.13 -0.32 -0.11 0.05 7 1 -0.22 0.35 0.00 0.23 -0.35 0.00 0.00 0.00 0.52 8 6 0.08 0.05 0.00 0.07 0.06 0.00 0.00 0.00 0.04 9 1 -0.35 -0.15 0.12 -0.34 -0.17 0.13 -0.32 0.11 -0.05 10 1 -0.35 -0.15 -0.12 -0.34 -0.16 -0.13 0.32 -0.11 -0.05 11 1 -0.22 -0.35 0.00 -0.23 -0.35 0.00 0.00 0.00 -0.52 19 20 21 A A A Frequencies -- 1479.8324 1488.7763 1493.5308 Red. masses -- 1.0528 1.0470 1.0518 Frc consts -- 1.3584 1.3673 1.3823 IR Inten -- 8.0869 2.6156 11.8871 Raman Activ -- 0.0160 24.0099 0.0226 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.02 -0.04 0.00 0.02 0.03 0.00 0.00 0.00 0.04 5 1 0.11 0.37 0.27 -0.12 -0.36 -0.26 -0.33 -0.10 -0.05 6 1 0.11 0.37 -0.27 -0.12 -0.36 0.26 0.33 0.10 -0.05 7 1 0.12 -0.21 0.00 -0.13 0.23 0.00 0.00 0.00 -0.51 8 6 -0.02 0.04 0.00 -0.02 0.03 0.00 0.00 0.00 0.04 9 1 0.11 -0.37 0.27 0.12 -0.36 0.26 -0.33 0.10 -0.05 10 1 0.11 -0.37 -0.27 0.12 -0.36 -0.26 0.33 -0.10 -0.05 11 1 0.12 0.21 0.00 0.13 0.23 0.00 0.00 0.00 -0.51 22 23 24 A A A Frequencies -- 3080.8081 3083.6948 3182.7458 Red. masses -- 1.0295 1.0294 1.1054 Frc consts -- 5.7569 5.7674 6.5975 IR Inten -- 0.0015 1.7214 0.3483 Raman Activ -- 0.5437 195.3459 42.9280 Depolar (P) -- 0.7500 0.0007 0.7500 Depolar (U) -- 0.8571 0.0014 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 0.00 -0.03 0.02 0.00 -0.04 -0.05 0.00 5 1 0.01 0.23 -0.35 -0.01 -0.23 0.34 0.00 0.15 -0.23 6 1 0.01 0.23 0.35 -0.01 -0.23 -0.34 0.00 0.14 0.23 7 1 -0.31 -0.23 0.00 0.32 0.24 0.00 0.48 0.34 0.00 8 6 0.02 0.02 0.00 0.03 0.02 0.00 -0.04 0.05 0.00 9 1 0.01 -0.23 -0.35 0.01 -0.23 -0.34 0.00 -0.14 -0.23 10 1 0.01 -0.23 0.35 0.01 -0.23 0.34 0.00 -0.15 0.23 11 1 -0.31 0.23 0.00 -0.32 0.24 0.00 0.48 -0.34 0.00 25 26 27 A A A Frequencies -- 3183.7403 3183.9291 3187.9914 Red. masses -- 1.1061 1.1084 1.1083 Frc consts -- 6.6056 6.6205 6.6364 IR Inten -- 1.1611 0.0000 4.1436 Raman Activ -- 88.2174 9.9887 96.5398 Depolar (P) -- 0.7391 0.7500 0.7500 Depolar (U) -- 0.8500 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 5 1 0.00 0.15 -0.24 -0.01 -0.28 0.41 0.01 0.28 -0.41 6 1 0.00 0.15 0.24 0.01 0.28 0.41 -0.01 -0.28 -0.41 7 1 0.47 0.34 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 8 6 0.04 -0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 9 1 0.00 0.15 0.24 0.01 -0.28 -0.41 0.01 -0.28 -0.41 10 1 0.00 0.15 -0.24 -0.01 0.28 -0.41 -0.01 0.28 -0.41 11 1 -0.47 0.34 0.00 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 94.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.06786 438.29192 447.55572 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00021 Z 0.00000 -0.00021 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.19762 0.19353 Rotational constants (GHZ): 4.44443 4.11767 4.03244 Zero-point vibrational energy 224937.4 (Joules/Mol) 53.76133 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.96 308.00 380.83 400.80 507.36 (Kelvin) 626.20 682.22 950.90 1056.72 1372.83 1385.45 1453.02 1469.41 1637.79 1911.15 1962.62 1989.52 2126.61 2129.15 2142.01 2148.86 4432.59 4436.74 4579.26 4580.69 4580.96 4586.80 Zero-point correction= 0.085674 (Hartree/Particle) Thermal correction to Energy= 0.091874 Thermal correction to Enthalpy= 0.092818 Thermal correction to Gibbs Free Energy= 0.056345 Sum of electronic and zero-point Energies= -628.315139 Sum of electronic and thermal Energies= -628.308939 Sum of electronic and thermal Enthalpies= -628.307995 Sum of electronic and thermal Free Energies= -628.344468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.652 21.534 76.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.534 Rotational 0.889 2.981 25.880 Vibrational 55.874 15.572 11.350 Vibration 1 0.632 1.858 2.258 Vibration 2 0.644 1.820 2.009 Vibration 3 0.671 1.738 1.631 Vibration 4 0.679 1.713 1.542 Vibration 5 0.729 1.570 1.154 Vibration 6 0.796 1.393 0.842 Vibration 7 0.831 1.307 0.726 Q Log10(Q) Ln(Q) Total Bot 0.121126D-25 -25.916762 -59.675551 Total V=0 0.309402D+14 13.490524 31.063079 Vib (Bot) 0.334640D-38 -38.475422 -88.592933 Vib (Bot) 1 0.107181D+01 0.030119 0.069351 Vib (Bot) 2 0.926282D+00 -0.033257 -0.076576 Vib (Bot) 3 0.732109D+00 -0.135424 -0.311826 Vib (Bot) 4 0.690691D+00 -0.160716 -0.370063 Vib (Bot) 5 0.522310D+00 -0.282072 -0.649494 Vib (Bot) 6 0.398694D+00 -0.399360 -0.919560 Vib (Bot) 7 0.354473D+00 -0.450416 -1.037122 Vib (V=0) 0.854800D+01 0.931864 2.145697 Vib (V=0) 1 0.168270D+01 0.226007 0.520400 Vib (V=0) 2 0.155262D+01 0.191064 0.439941 Vib (V=0) 3 0.138656D+01 0.141938 0.326824 Vib (V=0) 4 0.135267D+01 0.131193 0.302084 Vib (V=0) 5 0.122305D+01 0.087446 0.201351 Vib (V=0) 6 0.113950D+01 0.056713 0.130588 Vib (V=0) 7 0.111290D+01 0.046458 0.106973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358268D+08 7.554208 17.394207 Rotational 0.101030D+06 5.004451 11.523174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071217 0.000000005 -0.000037825 2 8 -0.000009742 0.000000028 0.000056266 3 8 0.000048844 -0.000000034 -0.000034539 4 6 0.000015081 0.000019110 0.000008705 5 1 0.000000065 -0.000002520 -0.000003029 6 1 -0.000004756 -0.000001308 0.000001369 7 1 0.000005666 0.000011349 0.000001010 8 6 0.000015085 -0.000019096 0.000008674 9 1 -0.000004717 0.000001325 0.000001367 10 1 0.000000066 0.000002498 -0.000003070 11 1 0.000005626 -0.000011358 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071217 RMS 0.000021380 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000071( 1) 0.000000( 12) -0.000038( 23) 2 O -0.000010( 2) 0.000000( 13) 0.000056( 24) 3 O 0.000049( 3) 0.000000( 14) -0.000035( 25) 4 C 0.000015( 4) 0.000019( 15) 0.000009( 26) 5 H 0.000000( 5) -0.000003( 16) -0.000003( 27) 6 H -0.000005( 6) -0.000001( 17) 0.000001( 28) 7 H 0.000006( 7) 0.000011( 18) 0.000001( 29) 8 C 0.000015( 8) -0.000019( 19) 0.000009( 30) 9 H -0.000005( 9) 0.000001( 20) 0.000001( 31) 10 H 0.000000( 10) 0.000002( 21) -0.000003( 32) 11 H 0.000006( 11) -0.000011( 22) 0.000001( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000071217 RMS 0.000021380 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 --- 0.00142 0.00204 0.00741 0.01867 0.02011 Eigenvalues --- 0.03214 0.04660 0.04962 0.06406 0.06946 Eigenvalues --- 0.09581 0.10378 0.11437 0.11651 0.15535 Eigenvalues --- 0.18346 0.18575 0.27238 0.40741 0.54140 Eigenvalues --- 0.64605 0.77646 0.81870 0.82251 0.84815 Eigenvalues --- 1.02590 1.52655 Angle between quadratic step and forces= 80.67 degrees. Linear search not attempted -- first point. TrRot= -0.000152 0.000000 0.000068 0.000000 -0.000067 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.31626 -0.00007 0.00000 -0.00023 -0.00040 0.31586 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.18791 -0.00004 0.00000 -0.00003 0.00006 0.18797 X2 0.26147 -0.00001 0.00000 -0.00047 -0.00082 0.26065 Y2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z2 2.96542 0.00006 0.00000 0.00007 0.00015 2.96557 X3 2.72965 0.00005 0.00000 -0.00008 -0.00015 2.72950 Y3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z3 -1.18797 -0.00003 0.00000 0.00002 0.00027 -1.18770 X4 -1.50392 0.00002 0.00000 0.00015 0.00006 -1.50386 Y4 -2.68606 0.00002 0.00000 -0.00003 -0.00003 -2.68609 Z4 -0.89367 0.00001 0.00000 -0.00001 -0.00004 -0.89372 X5 -3.37419 0.00000 0.00000 0.00037 0.00022 -3.37397 Y5 -2.65401 0.00000 0.00000 -0.00080 -0.00080 -2.65481 Z5 -0.02205 0.00000 0.00000 0.00048 0.00032 -0.02173 X6 -1.63102 0.00000 0.00000 -0.00045 -0.00040 -1.63142 Y6 -2.65498 0.00000 0.00000 0.00017 0.00017 -2.65481 Z6 -2.95318 0.00000 0.00000 0.00003 -0.00001 -2.95319 X7 -0.46589 0.00001 0.00000 0.00093 0.00080 -0.46510 Y7 -4.36053 0.00001 0.00000 0.00027 0.00027 -4.36025 Z7 -0.27575 0.00000 0.00000 -0.00053 -0.00049 -0.27625 X8 -1.50390 0.00002 0.00000 0.00016 0.00006 -1.50384 Y8 2.68606 -0.00002 0.00000 0.00003 0.00003 2.68610 Z8 -0.89369 0.00001 0.00000 -0.00002 -0.00005 -0.89374 X9 -1.63104 0.00000 0.00000 -0.00041 -0.00037 -1.63140 Y9 2.65495 0.00000 0.00000 -0.00015 -0.00015 2.65481 Z9 -2.95319 0.00000 0.00000 0.00002 -0.00002 -2.95321 X10 -3.37416 0.00000 0.00000 0.00036 0.00021 -3.37395 Y10 2.65405 0.00000 0.00000 0.00078 0.00078 2.65483 Z10 -0.02203 0.00000 0.00000 0.00044 0.00028 -0.02175 X11 -0.46585 0.00001 0.00000 0.00091 0.00078 -0.46507 Y11 4.36053 -0.00001 0.00000 -0.00027 -0.00027 4.36026 Z11 -0.27581 0.00000 0.00000 -0.00050 -0.00047 -0.27628 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.246990D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6O2S1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dimethyl sulfone||0,1|S,0.16735 65319,-0.0000002486,0.0994381316|O,0.1383625975,0.0000031558,1.5692312 651|O,1.4444682559,-0.0000054068,-0.6286449499|C,-0.7958386579,-1.4213 998314,-0.4729118712|H,-1.7855466643,-1.4044433828,-0.0116666371|H,-0. 8630974332,-1.4049557444,-1.5627552338|H,-0.2465405354,-2.3074915405,- 0.1459214456|C,-0.7958302537,1.4214020971,-0.4729191131|H,-0.863106731 5,1.4049415592,-1.5627611942|H,-1.7855310479,1.4044651989,-0.011657756 |H,-0.2465154567,2.3074922565,-0.1459524549||Version=x86-Win32-G03RevB .04|State=1-A|HF=-628.400813|RMSD=9.036e-009|RMSF=2.138e-005|Dipole=-1 .5577867,0.0000022,-0.9256995|DipoleDeriv=1.7994031,0.0000001,0.018914 7,0.,1.7188985,-0.0000002,0.018949,-0.0000005,1.7787763,-0.578114,-0.0 000005,0.0043579,-0.0000001,-0.6389255,-0.0000008,-0.1421228,-0.000000 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:22:22 2010.