Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2300. 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; ---------------------- Methanedisulfonic acid ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56861 -0.00298 0.82943 H 0.09504 -0.12782 1.80458 H 1.641 0.17275 0.93396 S -0.17507 1.44663 0.01491 O -0.44676 2.34488 1.35837 O 0.79303 2.15901 -0.80489 O -1.47189 1.0311 -0.51928 H -0.05286 3.22521 1.19931 S 0.33508 -1.54967 -0.12537 O -1.27399 -1.70547 -0.05724 O 0.7691 -1.2934 -1.49006 O 0.88302 -2.61959 0.68552 H -1.6751 -0.9359 -0.52638 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 6 0 0.568608 -0.002977 0.829426 2 1 0 0.095040 -0.127817 1.804579 3 1 0 1.641003 0.172751 0.933962 4 16 0 -0.175074 1.446633 0.014905 5 8 0 -0.446761 2.344880 1.358366 6 8 0 0.793035 2.159009 -0.804888 7 8 0 -1.471891 1.031101 -0.519277 8 1 0 -0.052862 3.225213 1.199311 9 16 0 0.335083 -1.549671 -0.125371 10 8 0 -1.273988 -1.705470 -0.057237 11 8 0 0.769099 -1.293404 -1.490056 12 8 0 0.883021 -2.619589 0.685520 13 1 0 -1.675102 -0.935896 -0.526375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091227 0.000000 3 H 1.091714 1.799533 0.000000 4 S 1.821504 2.398914 2.401161 0.000000 5 O 2.612123 2.570386 3.042535 1.638764 0.000000 6 O 2.719473 3.539221 2.772701 1.454914 2.500262 7 O 2.655551 3.032931 3.541014 1.462789 2.510468 8 H 3.308210 3.410430 3.501016 2.140350 0.977467 9 S 1.832602 2.409149 2.407146 3.042659 4.240317 10 O 2.660792 2.798141 3.606573 3.338948 4.369620 11 O 2.661840 3.559153 2.964067 3.265605 4.777964 12 O 2.639360 2.842910 2.904036 4.254815 5.183338 13 H 2.782583 3.036403 3.789226 2.866970 3.978010 6 7 8 9 10 6 O 0.000000 7 O 2.546299 0.000000 8 H 2.422632 3.127509 0.000000 9 S 3.798127 3.175012 4.970393 0.000000 10 O 4.445871 2.782350 5.232753 1.618032 0.000000 11 O 3.519827 3.371613 5.322238 1.454788 2.529224 12 O 5.006437 4.508291 5.941513 1.450002 2.457639 13 H 3.968338 1.977479 4.787952 2.139712 0.986522 11 12 13 11 O 0.000000 12 O 2.550466 0.000000 13 H 2.651530 3.293555 0.000000 Stoichiometry CH4O6S2 Framework group C1[X(CH4O6S2)] Deg. of freedom 33 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 6 0 -0.008649 -0.223761 0.980371 2 1 0 0.004446 0.582769 1.715295 3 1 0 0.038888 -1.199359 1.468008 4 16 0 1.453776 -0.044165 -0.090579 5 8 0 2.482459 0.560345 1.032777 6 8 0 1.971978 -1.335707 -0.515030 7 8 0 1.163248 1.017926 -1.053548 8 1 0 3.291063 0.011820 1.005934 9 16 0 -1.584486 -0.128092 0.049770 10 8 0 -1.531333 1.401269 -0.475832 11 8 0 -1.493463 -1.058014 -1.065294 12 8 0 -2.647150 -0.184034 1.034716 13 1 0 -0.757070 1.489160 -1.080827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4986216 0.8105908 0.7985906 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.016344386960 -0.422846571594 1.852632414931 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 C1 Shell 2 SP 3 bf 2 - 5 -0.016344386960 -0.422846571594 1.852632414931 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 C1 Shell 3 SP 1 bf 6 - 9 -0.016344386960 -0.422846571594 1.852632414931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.016344386960 -0.422846571594 1.852632414931 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.008401091525 1.101274634427 3.241437776928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.008401091525 1.101274634427 3.241437776928 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.073487365455 -2.266459144910 2.774132671380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.073487365455 -2.266459144910 2.774132671380 0.1612777588D+00 0.1000000000D+01 Atom S4 Shell 9 S 6 bf 20 - 20 2.747239053822 -0.083459338523 -0.171169709309 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 S4 Shell 10 SP 6 bf 21 - 24 2.747239053822 -0.083459338523 -0.171169709309 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 S4 Shell 11 SP 3 bf 25 - 28 2.747239053822 -0.083459338523 -0.171169709309 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 S4 Shell 12 SP 1 bf 29 - 32 2.747239053822 -0.083459338523 -0.171169709309 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 13 D 1 bf 33 - 38 2.747239053822 -0.083459338523 -0.171169709309 0.6500000000D+00 0.1000000000D+01 Atom O5 Shell 14 S 6 bf 39 - 39 4.691167655845 1.058898342432 1.951665201558 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 O5 Shell 15 SP 3 bf 40 - 43 4.691167655845 1.058898342432 1.951665201558 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 O5 Shell 16 SP 1 bf 44 - 47 4.691167655845 1.058898342432 1.951665201558 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 17 D 1 bf 48 - 53 4.691167655845 1.058898342432 1.951665201558 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 18 S 6 bf 54 - 54 3.726498962928 -2.524121038982 -0.973265556428 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 O6 Shell 19 SP 3 bf 55 - 58 3.726498962928 -2.524121038982 -0.973265556428 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 O6 Shell 20 SP 1 bf 59 - 62 3.726498962928 -2.524121038982 -0.973265556428 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 21 D 1 bf 63 - 68 3.726498962928 -2.524121038982 -0.973265556428 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 22 S 6 bf 69 - 69 2.198219337599 1.923601807862 -1.990916590981 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 O7 Shell 23 SP 3 bf 70 - 73 2.198219337599 1.923601807862 -1.990916590981 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 O7 Shell 24 SP 1 bf 74 - 77 2.198219337599 1.923601807862 -1.990916590981 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 25 D 1 bf 78 - 83 2.198219337599 1.923601807862 -1.990916590981 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 6.219208554683 0.022336942316 1.900939566372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 6.219208554683 0.022336942316 1.900939566372 0.1612777588D+00 0.1000000000D+01 Atom S9 Shell 28 S 6 bf 86 - 86 -2.994243676974 -0.242058339158 0.094050987082 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 S9 Shell 29 SP 6 bf 87 - 90 -2.994243676974 -0.242058339158 0.094050987082 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 S9 Shell 30 SP 3 bf 91 - 94 -2.994243676974 -0.242058339158 0.094050987082 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 S9 Shell 31 SP 1 bf 95 - 98 -2.994243676974 -0.242058339158 0.094050987082 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S9 Shell 32 D 1 bf 99 - 104 -2.994243676974 -0.242058339158 0.094050987082 0.6500000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 105 - 105 -2.893799102355 2.648015488710 -0.899191393991 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 O10 Shell 34 SP 3 bf 106 - 109 -2.893799102355 2.648015488710 -0.899191393991 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 O10 Shell 35 SP 1 bf 110 - 113 -2.893799102355 2.648015488710 -0.899191393991 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 114 - 119 -2.893799102355 2.648015488710 -0.899191393991 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 120 - 120 -2.822235278487 -1.999356727035 -2.013113415085 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 O11 Shell 38 SP 3 bf 121 - 124 -2.822235278487 -1.999356727035 -2.013113415085 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 O11 Shell 39 SP 1 bf 125 - 128 -2.822235278487 -1.999356727035 -2.013113415085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 129 - 134 -2.822235278487 -1.999356727035 -2.013113415085 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 41 S 6 bf 135 - 135 -5.002389325180 -0.347774690502 1.955329436099 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 O12 Shell 42 SP 3 bf 136 - 139 -5.002389325180 -0.347774690502 1.955329436099 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 O12 Shell 43 SP 1 bf 140 - 143 -5.002389325180 -0.347774690502 1.955329436099 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 44 D 1 bf 144 - 149 -5.002389325180 -0.347774690502 1.955329436099 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 150 - 150 -1.430654722279 2.814104380738 -2.042466398015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 151 - 151 -1.430654722279 2.814104380738 -2.042466398015 0.1612777588D+00 0.1000000000D+01 There are 151 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) (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) (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) = -1288.08309701 A.U. after 15 cycles Convg = 0.8186D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 39 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 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) (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) (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 -- -89.18042 -89.16237 -19.24999 -19.22620 -19.20230 Alpha occ. eigenvalues -- -19.19938 -19.18025 -19.17958 -10.29450 -8.20425 Alpha occ. eigenvalues -- -8.18553 -6.17013 -6.16790 -6.16717 -6.15119 Alpha occ. eigenvalues -- -6.14911 -6.14898 -1.19100 -1.17148 -1.08416 Alpha occ. eigenvalues -- -1.06592 -1.05796 -1.04136 -0.84234 -0.71610 Alpha occ. eigenvalues -- -0.67067 -0.59460 -0.58255 -0.55521 -0.53874 Alpha occ. eigenvalues -- -0.51554 -0.50467 -0.49281 -0.48069 -0.44766 Alpha occ. eigenvalues -- -0.41683 -0.39589 -0.38753 -0.37516 -0.37122 Alpha occ. eigenvalues -- -0.36933 -0.34857 -0.34630 -0.34187 -0.32896 Alpha virt. eigenvalues -- -0.01884 0.00434 0.01862 0.03253 0.04776 Alpha virt. eigenvalues -- 0.05281 0.07172 0.07725 0.10981 0.12216 Alpha virt. eigenvalues -- 0.13080 0.17118 0.29630 0.30604 0.32492 Alpha virt. eigenvalues -- 0.35705 0.36956 0.38919 0.41749 0.46838 Alpha virt. eigenvalues -- 0.48049 0.50001 0.56155 0.58686 0.65596 Alpha virt. eigenvalues -- 0.69786 0.73102 0.73865 0.76151 0.78233 Alpha virt. eigenvalues -- 0.78596 0.79115 0.79617 0.80706 0.85490 Alpha virt. eigenvalues -- 0.85987 0.88999 0.91123 0.93465 0.94578 Alpha virt. eigenvalues -- 0.96955 0.97791 0.99131 1.00446 1.00969 Alpha virt. eigenvalues -- 1.03803 1.05937 1.08464 1.11709 1.11933 Alpha virt. eigenvalues -- 1.14056 1.15830 1.16854 1.18535 1.22269 Alpha virt. eigenvalues -- 1.27864 1.33806 1.41608 1.43848 1.50391 Alpha virt. eigenvalues -- 1.60024 1.63242 1.64125 1.66091 1.69867 Alpha virt. eigenvalues -- 1.71339 1.72083 1.72798 1.74940 1.75781 Alpha virt. eigenvalues -- 1.77010 1.77706 1.78879 1.79039 1.81664 Alpha virt. eigenvalues -- 1.83775 1.84752 1.91110 1.95929 2.01268 Alpha virt. eigenvalues -- 2.03879 2.05889 2.08471 2.10112 2.11602 Alpha virt. eigenvalues -- 2.15628 2.23252 2.24625 2.27782 2.30929 Alpha virt. eigenvalues -- 2.36460 2.46030 2.50945 2.73275 2.75432 Alpha virt. eigenvalues -- 2.77732 2.80881 3.63790 3.67454 3.79178 Alpha virt. eigenvalues -- 3.85076 3.89886 3.95802 3.99292 4.03565 Alpha virt. eigenvalues -- 4.17516 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.18042 -89.16237 -19.24999 -19.22620 -19.20230 1 1 C 1S -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 2 2S -0.00001 -0.00002 -0.00017 -0.00006 -0.00012 3 2PX 0.00010 -0.00010 0.00006 0.00001 0.00005 4 2PY 0.00001 0.00001 -0.00005 0.00000 -0.00002 5 2PZ -0.00004 -0.00005 0.00003 -0.00005 0.00000 6 3S 0.00061 0.00067 0.00145 0.00061 0.00085 7 3PX 0.00014 -0.00006 0.00028 -0.00072 0.00008 8 3PY 0.00000 0.00000 0.00052 0.00020 0.00037 9 3PZ -0.00008 -0.00007 -0.00058 0.00005 -0.00044 10 4XX -0.00006 -0.00005 -0.00003 0.00004 0.00001 11 4YY -0.00005 -0.00004 -0.00005 -0.00001 -0.00002 12 4ZZ -0.00006 -0.00005 -0.00002 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 -0.00002 0.00004 14 4XZ 0.00001 -0.00001 -0.00003 0.00003 -0.00002 15 4YZ 0.00000 0.00000 -0.00003 0.00001 0.00001 16 2 H 1S -0.00005 -0.00005 0.00000 -0.00005 -0.00009 17 2S -0.00017 -0.00017 -0.00009 0.00005 0.00019 18 3 H 1S -0.00005 -0.00005 -0.00003 0.00002 0.00005 19 2S -0.00017 -0.00017 0.00039 -0.00012 -0.00001 20 4 S 1S 0.99612 0.00004 0.00001 0.00000 0.00001 21 2S 0.01486 0.00001 0.00004 -0.00002 -0.00004 22 2PX 0.00001 -0.00001 -0.00003 0.00000 0.00001 23 2PY 0.00001 0.00000 -0.00003 0.00000 0.00000 24 2PZ 0.00002 0.00001 -0.00006 0.00000 -0.00001 25 3S -0.02420 0.00010 0.00011 -0.00010 0.00075 26 3PX 0.00003 0.00003 0.00003 0.00001 -0.00011 27 3PY 0.00000 0.00000 0.00005 0.00001 0.00020 28 3PZ -0.00009 -0.00003 0.00022 -0.00004 -0.00011 29 4S 0.00193 -0.00038 -0.00337 0.00092 -0.00336 30 4PX -0.00016 0.00021 0.00008 -0.00017 0.00078 31 4PY 0.00000 0.00001 -0.00122 -0.00016 -0.00164 32 4PZ -0.00009 0.00005 -0.00143 0.00011 0.00085 33 5XX 0.00853 -0.00006 0.00020 0.00001 -0.00014 34 5YY 0.00864 -0.00001 0.00006 0.00004 -0.00009 35 5ZZ 0.00858 -0.00001 0.00023 0.00001 -0.00009 36 5XY -0.00003 -0.00001 0.00012 -0.00002 0.00001 37 5XZ 0.00000 0.00002 0.00016 -0.00001 0.00002 38 5YZ -0.00002 0.00000 0.00013 -0.00002 -0.00012 39 5 O 1S -0.00002 0.00000 0.99273 0.00001 -0.00003 40 2S -0.00004 -0.00001 0.02588 0.00003 -0.00013 41 2PX -0.00002 0.00001 0.00031 -0.00001 0.00001 42 2PY 0.00001 0.00000 -0.00078 0.00000 -0.00004 43 2PZ 0.00001 0.00000 -0.00050 0.00000 0.00002 44 3S 0.00066 0.00005 0.01219 -0.00017 0.00079 45 3PX -0.00005 -0.00003 -0.00061 0.00005 -0.00020 46 3PY -0.00020 0.00000 0.00002 0.00003 0.00018 47 3PZ -0.00023 0.00001 -0.00031 0.00003 -0.00024 48 4XX -0.00008 -0.00001 -0.00812 0.00002 -0.00006 49 4YY -0.00006 -0.00001 -0.00813 0.00001 -0.00011 50 4ZZ -0.00013 -0.00001 -0.00812 0.00002 -0.00010 51 4XY -0.00008 0.00000 0.00002 0.00000 0.00000 52 4XZ -0.00008 0.00000 0.00001 0.00000 -0.00001 53 4YZ -0.00004 0.00000 -0.00004 -0.00001 0.00002 54 6 O 1S 0.00002 0.00000 -0.00004 -0.00001 -0.00076 55 2S 0.00002 -0.00001 0.00001 0.00011 -0.00004 56 2PX 0.00003 0.00000 -0.00003 -0.00002 0.00001 57 2PY -0.00011 0.00000 0.00001 0.00001 -0.00001 58 2PZ -0.00004 0.00000 -0.00004 0.00000 0.00005 59 3S 0.00031 0.00006 0.00005 -0.00057 0.00012 60 3PX -0.00004 -0.00002 0.00006 0.00010 -0.00013 61 3PY 0.00025 0.00001 0.00012 -0.00012 0.00026 62 3PZ 0.00010 -0.00001 0.00026 -0.00005 -0.00022 63 4XX 0.00003 0.00000 0.00000 0.00008 0.00003 64 4YY -0.00015 0.00000 0.00001 0.00007 0.00003 65 4ZZ 0.00004 0.00001 0.00001 0.00009 -0.00003 66 4XY 0.00011 0.00000 -0.00002 0.00001 -0.00001 67 4XZ 0.00003 0.00000 -0.00004 0.00000 0.00000 68 4YZ -0.00008 -0.00001 0.00000 -0.00001 0.00002 69 7 O 1S 0.00002 -0.00001 -0.00005 0.00000 0.99272 70 2S 0.00003 -0.00001 -0.00020 -0.00003 0.02568 71 2PX -0.00002 0.00000 0.00002 0.00002 0.00019 72 2PY 0.00008 0.00000 -0.00003 -0.00001 -0.00072 73 2PZ -0.00008 0.00000 -0.00003 0.00003 0.00065 74 3S 0.00023 0.00014 0.00132 0.00010 0.01270 75 3PX 0.00007 0.00002 0.00001 -0.00019 -0.00017 76 3PY -0.00016 -0.00002 -0.00003 0.00013 -0.00028 77 3PZ 0.00016 -0.00001 0.00047 -0.00013 0.00042 78 4XX 0.00007 -0.00003 -0.00015 0.00002 -0.00813 79 4YY -0.00008 -0.00001 -0.00014 -0.00004 -0.00819 80 4ZZ -0.00006 -0.00002 -0.00010 -0.00005 -0.00817 81 4XY 0.00004 -0.00001 -0.00001 0.00000 -0.00001 82 4XZ -0.00004 0.00001 -0.00005 0.00001 0.00000 83 4YZ 0.00015 0.00001 -0.00003 0.00002 0.00000 84 8 H 1S -0.00010 0.00001 0.00043 0.00001 0.00001 85 2S -0.00013 -0.00002 -0.00093 -0.00004 -0.00003 86 9 S 1S -0.00004 0.99612 0.00000 0.00001 0.00000 87 2S 0.00000 0.01484 0.00001 0.00002 0.00000 88 2PX 0.00001 0.00002 0.00001 -0.00001 0.00000 89 2PY 0.00000 0.00002 0.00001 -0.00007 -0.00001 90 2PZ 0.00001 0.00000 0.00000 0.00002 0.00000 91 3S 0.00006 -0.02424 0.00005 0.00015 -0.00009 92 3PX -0.00005 -0.00009 -0.00004 0.00011 -0.00002 93 3PY 0.00002 -0.00005 -0.00003 0.00023 0.00007 94 3PZ -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 95 4S -0.00001 0.00213 -0.00057 -0.00341 -0.00014 96 4PX -0.00004 0.00025 -0.00026 -0.00009 -0.00003 97 4PY 0.00004 0.00000 0.00005 -0.00158 -0.00016 98 4PZ 0.00006 -0.00015 0.00009 -0.00043 -0.00016 99 5XX -0.00008 0.00855 -0.00003 0.00006 0.00002 100 5YY -0.00001 0.00859 0.00000 0.00037 0.00004 101 5ZZ -0.00002 0.00861 -0.00001 0.00003 0.00000 102 5XY 0.00000 -0.00001 -0.00002 0.00004 0.00002 103 5XZ -0.00001 -0.00004 -0.00002 0.00004 -0.00002 104 5YZ -0.00001 0.00004 -0.00003 -0.00014 -0.00002 105 10 O 1S 0.00001 0.00000 -0.00001 0.99271 -0.00004 106 2S 0.00005 0.00003 -0.00002 0.02582 -0.00015 107 2PX 0.00002 -0.00001 -0.00001 0.00064 0.00002 108 2PY -0.00001 0.00000 0.00001 -0.00063 -0.00003 109 2PZ 0.00001 0.00001 0.00000 -0.00030 0.00003 110 3S -0.00017 0.00035 0.00012 0.01257 0.00087 111 3PX -0.00005 0.00005 0.00004 -0.00005 0.00018 112 3PY 0.00006 -0.00020 -0.00006 -0.00042 0.00011 113 3PZ -0.00006 0.00002 0.00000 0.00031 -0.00023 114 4XX 0.00003 0.00003 0.00000 -0.00819 -0.00007 115 4YY 0.00004 -0.00017 -0.00001 -0.00821 -0.00012 116 4ZZ 0.00005 -0.00001 -0.00002 -0.00815 -0.00005 117 4XY 0.00001 0.00000 0.00000 0.00001 0.00002 118 4XZ -0.00001 -0.00003 -0.00001 0.00002 -0.00005 119 4YZ 0.00001 0.00006 0.00001 0.00000 0.00000 120 11 O 1S 0.00001 0.00003 -0.00001 -0.00005 0.00001 121 2S 0.00003 0.00006 -0.00005 -0.00002 -0.00005 122 2PX 0.00002 0.00002 0.00001 0.00000 -0.00004 123 2PY 0.00000 -0.00008 -0.00001 -0.00002 -0.00002 124 2PZ 0.00001 -0.00010 0.00000 0.00003 0.00001 125 3S -0.00010 0.00007 0.00031 0.00021 0.00017 126 3PX -0.00007 -0.00006 0.00000 -0.00002 0.00014 127 3PY -0.00001 0.00012 0.00007 0.00028 0.00010 128 3PZ -0.00003 0.00017 0.00006 0.00003 0.00000 129 4XX 0.00001 0.00010 -0.00004 0.00002 -0.00004 130 4YY 0.00004 -0.00003 -0.00002 -0.00002 -0.00004 131 4ZZ 0.00003 -0.00007 -0.00003 0.00000 -0.00006 132 4XY -0.00001 0.00001 0.00000 0.00000 0.00002 133 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 134 4YZ -0.00001 -0.00016 0.00000 0.00004 0.00002 135 12 O 1S 0.00000 0.00001 0.00000 -0.00004 0.00000 136 2S 0.00000 -0.00003 -0.00002 -0.00024 -0.00004 137 2PX 0.00000 -0.00009 -0.00001 0.00000 -0.00001 138 2PY 0.00000 0.00000 0.00001 -0.00003 -0.00001 139 2PZ 0.00000 0.00010 0.00000 -0.00001 0.00000 140 3S -0.00002 0.00053 0.00007 0.00159 0.00021 141 3PX 0.00001 0.00020 0.00006 0.00029 0.00006 142 3PY -0.00001 0.00001 -0.00003 0.00023 0.00005 143 3PZ 0.00000 -0.00023 0.00000 -0.00017 0.00000 144 4XX 0.00000 -0.00012 -0.00001 -0.00013 -0.00003 145 4YY -0.00001 0.00003 -0.00002 -0.00023 -0.00003 146 4ZZ 0.00000 -0.00009 -0.00002 -0.00017 -0.00004 147 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 148 4XZ -0.00001 0.00015 0.00000 0.00002 0.00000 149 4YZ 0.00000 0.00001 0.00000 0.00004 -0.00001 150 13 H 1S 0.00001 -0.00007 -0.00005 0.00044 -0.00008 151 2S -0.00005 -0.00014 0.00013 -0.00126 -0.00084 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19938 -19.18025 -19.17958 -10.29450 -8.20425 1 1 C 1S -0.00001 -0.00001 -0.00003 0.99295 0.00007 2 2S -0.00006 -0.00009 -0.00016 0.05057 0.00072 3 2PX -0.00002 0.00004 -0.00004 0.00013 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1S 1.99246 40 2S 0.91669 41 2PX 0.87093 42 2PY 1.03313 43 2PZ 1.00138 44 3S 0.96408 45 3PX 0.51541 46 3PY 0.65894 47 3PZ 0.64161 48 4XX 0.02206 49 4YY -0.00249 50 4ZZ -0.00088 51 4XY 0.00992 52 4XZ 0.00365 53 4YZ 0.00516 54 6 O 1S 1.99267 55 2S 0.93034 56 2PX 0.97943 57 2PY 0.86335 58 2PZ 1.00569 59 3S 1.00343 60 3PX 0.62666 61 3PY 0.43084 62 3PZ 0.62828 63 4XX -0.00642 64 4YY 0.01052 65 4ZZ -0.00806 66 4XY 0.00865 67 4XZ 0.00217 68 4YZ 0.00805 69 7 O 1S 1.99261 70 2S 0.92352 71 2PX 1.00173 72 2PY 0.91570 73 2PZ 0.94151 74 3S 1.00783 75 3PX 0.66944 76 3PY 0.51557 77 3PZ 0.53624 78 4XX -0.00700 79 4YY 0.00289 80 4ZZ 0.00072 81 4XY 0.00491 82 4XZ 0.00414 83 4YZ 0.00815 84 8 H 1S 0.45085 85 2S 0.09566 86 9 S 1S 1.99860 87 2S 1.98845 88 2PX 1.98892 89 2PY 1.98824 90 2PZ 1.98896 91 3S 1.33492 92 3PX 0.88679 93 3PY 0.81494 94 3PZ 0.86765 95 4S -0.05290 96 4PX 0.14994 97 4PY 0.15186 98 4PZ 0.11758 99 5XX 0.06658 100 5YY 0.06388 101 5ZZ 0.06531 102 5XY 0.07638 103 5XZ 0.14516 104 5YZ 0.13403 105 10 O 1S 1.99243 106 2S 0.91442 107 2PX 1.00234 108 2PY 0.88637 109 2PZ 1.01955 110 3S 0.97746 111 3PX 0.65129 112 3PY 0.50964 113 3PZ 0.64681 114 4XX 0.00596 115 4YY 0.01271 116 4ZZ 0.00103 117 4XY 0.00358 118 4XZ 0.00758 119 4YZ 0.00369 120 11 O 1S 1.99266 121 2S 0.92765 122 2PX 1.01131 123 2PY 0.93180 124 2PZ 0.90619 125 3S 1.00960 126 3PX 0.66291 127 3PY 0.53562 128 3PZ 0.48986 129 4XX -0.01123 130 4YY 0.00078 131 4ZZ 0.00467 132 4XY 0.00438 133 4XZ 0.00554 134 4YZ 0.00882 135 12 O 1S 1.99264 136 2S 0.93155 137 2PX 0.91421 138 2PY 1.01469 139 2PZ 0.92164 140 3S 0.99466 141 3PX 0.50290 142 3PY 0.65736 143 3PZ 0.52890 144 4XX 0.00503 145 4YY -0.01003 146 4ZZ 0.00279 147 4XY 0.00580 148 4XZ 0.00887 149 4YZ 0.00411 150 13 H 1S 0.44017 151 2S 0.08730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.058876 0.322063 0.329802 0.150587 -0.042297 -0.047085 2 H 0.322063 0.441675 -0.015783 -0.010416 0.000254 0.001155 3 H 0.329802 -0.015783 0.440259 -0.010770 0.000080 0.000827 4 S 0.150587 -0.010416 -0.010770 13.597597 0.160026 0.452354 5 O -0.042297 0.000254 0.000080 0.160026 8.368353 -0.046297 6 O -0.047085 0.001155 0.000827 0.452354 -0.046297 8.153295 7 O -0.061391 -0.000248 0.001484 0.403522 -0.043416 -0.039741 8 H 0.002716 -0.000059 -0.000042 0.002157 0.234912 0.005466 9 S 0.145763 -0.009339 -0.011283 0.008705 0.000343 -0.004366 10 O -0.045838 0.000182 0.001636 -0.000988 -0.000037 0.000006 11 O -0.058047 0.001623 -0.000432 0.013965 -0.000003 -0.000085 12 O -0.051128 -0.001071 -0.000998 0.000927 -0.000002 -0.000002 13 H 0.000839 -0.000229 0.000017 -0.002524 0.000127 0.000056 7 8 9 10 11 12 1 C -0.061391 0.002716 0.145763 -0.045838 -0.058047 -0.051128 2 H -0.000248 -0.000059 -0.009339 0.000182 0.001623 -0.001071 3 H 0.001484 -0.000042 -0.011283 0.001636 -0.000432 -0.000998 4 S 0.403522 0.002157 0.008705 -0.000988 0.013965 0.000927 5 O -0.043416 0.234912 0.000343 -0.000037 -0.000003 -0.000002 6 O -0.039741 0.005466 -0.004366 0.000006 -0.000085 -0.000002 7 O 8.227497 0.000462 0.009311 -0.011072 -0.002087 -0.000012 8 H 0.000462 0.300852 0.000042 0.000000 0.000002 0.000000 9 S 0.009311 0.000042 13.578088 0.166266 0.413998 0.472965 10 O -0.011072 0.000000 0.166266 8.396124 -0.042564 -0.045236 11 O -0.002087 0.000002 0.413998 -0.042564 8.194336 -0.039698 12 O -0.000012 0.000000 0.472965 -0.045236 -0.039698 8.137916 13 H 0.033661 -0.000002 0.004798 0.216375 -0.000445 0.001448 13 1 C 0.000839 2 H -0.000229 3 H 0.000017 4 S -0.002524 5 O 0.000127 6 O 0.000056 7 O 0.033661 8 H -0.000002 9 S 0.004798 10 O 0.216375 11 O -0.000445 12 O 0.001448 13 H 0.273356 Mulliken atomic charges: 1 1 C -0.704861 2 H 0.270194 3 H 0.265204 4 S 1.234859 5 O -0.632043 6 O -0.475584 7 O -0.517968 8 H 0.453492 9 S 1.224711 10 O -0.634853 11 O -0.480564 12 O -0.475110 13 H 0.472523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.169463 2 H 0.000000 3 H 0.000000 4 S 1.234859 5 O -0.178551 6 O -0.475584 7 O -0.517968 8 H 0.000000 9 S 1.224711 10 O -0.162330 11 O -0.480564 12 O -0.475110 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.337994 2 H 0.049856 3 H 0.057041 4 S 2.009679 5 O -0.812492 6 O -0.713753 7 O -0.773172 8 H 0.328655 9 S 2.017405 10 O -0.775708 11 O -0.714721 12 O -0.729339 13 H 0.394542 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231097 2 H 0.000000 3 H 0.000000 4 S 2.009679 5 O -0.483837 6 O -0.713753 7 O -0.773172 8 H 0.000000 9 S 2.017405 10 O -0.381165 11 O -0.714721 12 O -0.729339 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.3759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0863 Y= 0.6541 Z= 2.9562 Tot= 5.0858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0359 YY= -68.9667 ZZ= -64.8424 XY= -1.4936 XZ= 6.5556 YZ= -4.4340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0876 YY= -2.0183 ZZ= 2.1060 XY= -1.4936 XZ= 6.5556 YZ= -4.4340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.2289 YYY= 4.0859 ZZZ= 1.0578 XYY= -3.7519 XXY= -0.3583 XXZ= 5.1021 XZZ= 5.0671 YZZ= 2.7305 YYZ= 3.0586 XYZ= -0.7871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.6922 YYYY= -280.2108 ZZZZ= -269.4232 XXXY= -7.7407 XXXZ= 76.5166 YYYX= 4.2455 YYYZ= -10.4935 ZZZX= 9.2090 ZZZY= -5.4053 XXYY= -271.5532 XXZZ= -250.7871 YYZZ= -87.2520 XXYZ= -10.5527 YYXZ= 1.8487 ZZXY= -10.6387 N-N= 7.681851916839D+02 E-N=-4.580992466505D+03 KE= 1.280804960734D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.18042 120.98157 2 (A)--O -89.16237 120.98172 3 (A)--O -19.24999 29.02697 4 (A)--O -19.22620 29.02623 5 (A)--O -19.20230 29.02736 6 (A)--O -19.19938 29.02807 7 (A)--O -19.18025 29.02783 8 (A)--O -19.17958 29.02776 9 (A)--O -10.29450 15.88181 10 (A)--O -8.20425 18.52663 11 (A)--O -8.18553 18.52697 12 (A)--O -6.17013 17.51877 13 (A)--O -6.16790 17.50965 14 (A)--O -6.16717 17.52416 15 (A)--O -6.15119 17.51929 16 (A)--O -6.14911 17.51649 17 (A)--O -6.14898 17.51843 18 (A)--O -1.19100 2.59732 19 (A)--O -1.17148 2.63733 20 (A)--O -1.08416 2.79952 21 (A)--O -1.06592 2.81334 22 (A)--O -1.05796 2.92205 23 (A)--O -1.04136 2.93382 24 (A)--O -0.84234 1.81309 25 (A)--O -0.71610 2.60561 26 (A)--O -0.67067 2.37810 27 (A)--O -0.59460 2.16592 28 (A)--O -0.58255 2.05763 29 (A)--O -0.55521 2.11932 30 (A)--O -0.53874 2.06200 31 (A)--O -0.51554 2.42414 32 (A)--O -0.50467 1.74414 33 (A)--O -0.49281 2.47166 34 (A)--O -0.48069 2.38710 35 (A)--O -0.44766 2.41940 36 (A)--O -0.41683 2.22015 37 (A)--O -0.39589 2.20937 38 (A)--O -0.38753 2.23652 39 (A)--O -0.37516 2.23824 40 (A)--O -0.37122 2.24454 41 (A)--O -0.36933 2.30842 42 (A)--O -0.34857 2.43448 43 (A)--O -0.34630 2.29168 44 (A)--O -0.34187 2.24806 45 (A)--O -0.32896 2.44982 46 (A)--V -0.01884 3.12889 47 (A)--V 0.00434 2.70662 48 (A)--V 0.01862 2.40868 49 (A)--V 0.03253 2.77498 50 (A)--V 0.04776 2.46697 51 (A)--V 0.05281 2.40213 52 (A)--V 0.07172 2.71682 53 (A)--V 0.07725 1.77005 54 (A)--V 0.10981 2.16381 55 (A)--V 0.12216 2.08082 56 (A)--V 0.13080 2.26963 57 (A)--V 0.17118 2.69016 58 (A)--V 0.29630 1.87986 59 (A)--V 0.30604 2.07324 60 (A)--V 0.32492 2.24215 61 (A)--V 0.35705 2.53677 62 (A)--V 0.36956 2.25801 63 (A)--V 0.38919 2.23427 64 (A)--V 0.41749 2.53750 65 (A)--V 0.46838 2.32830 66 (A)--V 0.48049 2.24577 67 (A)--V 0.50001 2.49273 68 (A)--V 0.56155 2.40195 69 (A)--V 0.58686 2.47985 70 (A)--V 0.65596 2.26606 71 (A)--V 0.69786 2.50519 72 (A)--V 0.73102 2.76635 73 (A)--V 0.73865 2.73575 74 (A)--V 0.76151 2.61660 75 (A)--V 0.78233 2.54161 76 (A)--V 0.78596 2.62206 77 (A)--V 0.79115 2.55536 78 (A)--V 0.79617 2.60550 79 (A)--V 0.80706 2.86634 80 (A)--V 0.85490 2.88711 81 (A)--V 0.85987 2.81345 82 (A)--V 0.88999 2.95452 83 (A)--V 0.91123 2.99892 84 (A)--V 0.93465 3.20952 85 (A)--V 0.94578 3.13114 86 (A)--V 0.96955 3.27894 87 (A)--V 0.97791 3.12511 88 (A)--V 0.99131 3.23966 89 (A)--V 1.00446 3.34252 90 (A)--V 1.00969 3.35680 91 (A)--V 1.03803 3.39744 92 (A)--V 1.05937 3.32615 93 (A)--V 1.08464 3.41459 94 (A)--V 1.11709 3.45320 95 (A)--V 1.11933 3.93269 96 (A)--V 1.14056 4.09541 97 (A)--V 1.15830 3.49367 98 (A)--V 1.16854 3.88963 99 (A)--V 1.18535 3.80571 100 (A)--V 1.22269 3.17375 101 (A)--V 1.27864 3.14223 102 (A)--V 1.33806 2.81543 103 (A)--V 1.41608 2.82038 104 (A)--V 1.43848 2.69059 105 (A)--V 1.50391 2.77649 106 (A)--V 1.60024 2.85984 107 (A)--V 1.63242 2.88965 108 (A)--V 1.64125 2.87018 109 (A)--V 1.66091 2.88459 110 (A)--V 1.69867 2.88451 111 (A)--V 1.71339 2.92932 112 (A)--V 1.72083 2.94015 113 (A)--V 1.72798 2.96014 114 (A)--V 1.74940 2.90943 115 (A)--V 1.75781 2.86858 116 (A)--V 1.77010 2.92959 117 (A)--V 1.77706 2.87953 118 (A)--V 1.78879 2.92425 119 (A)--V 1.79039 3.01592 120 (A)--V 1.81664 3.03778 121 (A)--V 1.83775 3.01255 122 (A)--V 1.84752 3.08257 123 (A)--V 1.91110 3.22100 124 (A)--V 1.95929 3.39001 125 (A)--V 2.01268 3.50301 126 (A)--V 2.03879 3.48907 127 (A)--V 2.05889 3.48762 128 (A)--V 2.08471 3.59972 129 (A)--V 2.10112 3.77665 130 (A)--V 2.11602 3.65100 131 (A)--V 2.15628 3.61442 132 (A)--V 2.23252 3.75781 133 (A)--V 2.24625 3.73423 134 (A)--V 2.27782 3.83965 135 (A)--V 2.30929 4.03392 136 (A)--V 2.36460 4.03515 137 (A)--V 2.46030 4.48389 138 (A)--V 2.50945 4.69498 139 (A)--V 2.73275 4.87021 140 (A)--V 2.75432 4.91675 141 (A)--V 2.77732 5.15220 142 (A)--V 2.80881 5.18515 143 (A)--V 3.63790 10.17431 144 (A)--V 3.67454 10.33633 145 (A)--V 3.79178 10.82631 146 (A)--V 3.85076 11.73227 147 (A)--V 3.89886 10.91018 148 (A)--V 3.95802 11.62608 149 (A)--V 3.99292 11.71801 150 (A)--V 4.03565 11.27671 151 (A)--V 4.17516 10.66844 Total kinetic energy from orbitals= 1.280804960734D+03 Exact polarizability: 73.123 -1.817 54.734 -0.521 -0.133 54.775 Approx polarizability: 99.573 -6.197 98.482 -5.160 2.698 94.387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007074 0.000005998 0.000014164 2 1 -0.000004823 -0.000006747 -0.000003294 3 1 -0.000000978 -0.000007323 -0.000002331 4 16 0.000009675 0.000016588 -0.000005109 5 8 0.000010172 -0.000000562 -0.000008335 6 8 0.000001415 -0.000014345 0.000012132 7 8 0.000004055 0.000005227 0.000002859 8 1 0.000007707 -0.000003961 0.000005704 9 16 0.000002495 -0.000005945 -0.000013731 10 8 -0.000014441 0.000005552 -0.000001226 11 8 -0.000004972 -0.000004262 0.000004946 12 8 -0.000013939 0.000001859 -0.000002482 13 1 -0.000003439 0.000007920 -0.000003296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016588 RMS 0.000007740 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000007( 1) 0.000006( 14) 0.000014( 27) 2 H -0.000005( 2) -0.000007( 15) -0.000003( 28) 3 H -0.000001( 3) -0.000007( 16) -0.000002( 29) 4 S 0.000010( 4) 0.000017( 17) -0.000005( 30) 5 O 0.000010( 5) -0.000001( 18) -0.000008( 31) 6 O 0.000001( 6) -0.000014( 19) 0.000012( 32) 7 O 0.000004( 7) 0.000005( 20) 0.000003( 33) 8 H 0.000008( 8) -0.000004( 21) 0.000006( 34) 9 S 0.000002( 9) -0.000006( 22) -0.000014( 35) 10 O -0.000014( 10) 0.000006( 23) -0.000001( 36) 11 O -0.000005( 11) -0.000004( 24) 0.000005( 37) 12 O -0.000014( 12) 0.000002( 25) -0.000002( 38) 13 H -0.000003( 13) 0.000008( 26) -0.000003( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000016588 RMS 0.000007740 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08018960 A.U. after 11 cycles Convg = 0.3261D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 60.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18368 -89.15892 -19.25537 -19.22290 -19.20551 Alpha occ. eigenvalues -- -19.20347 -19.17600 -19.17590 -10.29452 -8.20758 Alpha occ. eigenvalues -- -8.18204 -6.17351 -6.17123 -6.17040 -6.14768 Alpha occ. eigenvalues -- -6.14565 -6.14549 -1.19492 -1.16799 -1.08900 Alpha occ. eigenvalues -- -1.06598 -1.05819 -1.03724 -0.84279 -0.71789 Alpha occ. eigenvalues -- -0.66930 -0.59767 -0.58125 -0.55775 -0.53890 Alpha occ. eigenvalues -- -0.51678 -0.50383 -0.48938 -0.48480 -0.44419 Alpha occ. eigenvalues -- -0.42154 -0.39862 -0.38471 -0.37462 -0.37366 Alpha occ. eigenvalues -- -0.36896 -0.35237 -0.34284 -0.33958 -0.32480 Alpha virt. eigenvalues -- -0.02189 0.00288 0.01762 0.03082 0.04443 Alpha virt. eigenvalues -- 0.05239 0.07379 0.07662 0.10918 0.12347 Alpha virt. eigenvalues -- 0.13082 0.17193 0.29321 0.30845 0.32575 Alpha virt. eigenvalues -- 0.35748 0.37089 0.38755 0.41780 0.46674 Alpha virt. eigenvalues -- 0.48162 0.50033 0.56271 0.58578 0.65464 Alpha virt. eigenvalues -- 0.69799 0.72906 0.73853 0.75916 0.78313 Alpha virt. eigenvalues -- 0.78593 0.79240 0.79781 0.80699 0.85320 Alpha virt. eigenvalues -- 0.85945 0.88643 0.91119 0.93437 0.94527 Alpha virt. eigenvalues -- 0.96890 0.97462 0.99121 1.00803 1.01213 Alpha virt. eigenvalues -- 1.03885 1.05896 1.08441 1.11673 1.11841 Alpha virt. eigenvalues -- 1.13881 1.15496 1.17105 1.18819 1.22210 Alpha virt. eigenvalues -- 1.27996 1.33915 1.41297 1.43963 1.50554 Alpha virt. eigenvalues -- 1.60004 1.63173 1.64086 1.65978 1.69587 Alpha virt. eigenvalues -- 1.71211 1.72110 1.72957 1.74509 1.75448 Alpha virt. eigenvalues -- 1.77324 1.78017 1.78829 1.79199 1.81699 Alpha virt. eigenvalues -- 1.83819 1.84871 1.91267 1.95867 2.01261 Alpha virt. eigenvalues -- 2.03586 2.06261 2.08235 2.10038 2.11696 Alpha virt. eigenvalues -- 2.15922 2.23015 2.24686 2.27888 2.30461 Alpha virt. eigenvalues -- 2.36786 2.45490 2.51301 2.73004 2.75752 Alpha virt. eigenvalues -- 2.77409 2.81282 3.63752 3.67199 3.79077 Alpha virt. eigenvalues -- 3.84880 3.90173 3.95885 3.99389 4.03603 Alpha virt. eigenvalues -- 4.17528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.061492 0.322250 0.329727 0.152703 -0.042652 -0.047407 2 H 0.322250 0.441924 -0.015846 -0.010840 0.000282 0.001157 3 H 0.329727 -0.015846 0.440772 -0.010913 0.000125 0.000808 4 S 0.152703 -0.010840 -0.010913 13.603058 0.155552 0.451475 5 O -0.042652 0.000282 0.000125 0.155552 8.375221 -0.046100 6 O -0.047407 0.001157 0.000808 0.451475 -0.046100 8.157898 7 O -0.061455 -0.000237 0.001491 0.404156 -0.043200 -0.039732 8 H 0.002807 -0.000055 -0.000052 0.002535 0.233695 0.005671 9 S 0.140575 -0.009273 -0.011217 0.009244 0.000288 -0.004365 10 O -0.045508 0.000172 0.001642 -0.000945 -0.000037 0.000006 11 O -0.057894 0.001621 -0.000450 0.014416 -0.000003 -0.000104 12 O -0.050402 -0.001103 -0.001036 0.000987 -0.000002 -0.000002 13 H 0.000894 -0.000232 0.000013 -0.002615 0.000123 0.000053 7 8 9 10 11 12 1 C -0.061455 0.002807 0.140575 -0.045508 -0.057894 -0.050402 2 H -0.000237 -0.000055 -0.009273 0.000172 0.001621 -0.001103 3 H 0.001491 -0.000052 -0.011217 0.001642 -0.000450 -0.001036 4 S 0.404156 0.002535 0.009244 -0.000945 0.014416 0.000987 5 O -0.043200 0.233695 0.000288 -0.000037 -0.000003 -0.000002 6 O -0.039732 0.005671 -0.004365 0.000006 -0.000104 -0.000002 7 O 8.227594 0.000482 0.008915 -0.010807 -0.002087 -0.000011 8 H 0.000482 0.306834 0.000046 0.000000 0.000002 0.000000 9 S 0.008915 0.000046 13.578487 0.165962 0.413452 0.473556 10 O -0.010807 0.000000 0.165962 8.392816 -0.042650 -0.045220 11 O -0.002087 0.000002 0.413452 -0.042650 8.193594 -0.039757 12 O -0.000011 0.000000 0.473556 -0.045220 -0.039757 8.129099 13 H 0.032583 -0.000002 0.004983 0.216672 -0.000411 0.001469 13 1 C 0.000894 2 H -0.000232 3 H 0.000013 4 S -0.002615 5 O 0.000123 6 O 0.000053 7 O 0.032583 8 H -0.000002 9 S 0.004983 10 O 0.216672 11 O -0.000411 12 O 0.001469 13 H 0.275264 Mulliken atomic charges: 1 1 C -0.705131 2 H 0.270179 3 H 0.264935 4 S 1.231186 5 O -0.633292 6 O -0.479359 7 O -0.517691 8 H 0.448035 9 S 1.229347 10 O -0.632104 11 O -0.479730 12 O -0.467578 13 H 0.471205 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.170017 2 H 0.000000 3 H 0.000000 4 S 1.231186 5 O -0.185258 6 O -0.479359 7 O -0.517691 8 H 0.000000 9 S 1.229347 10 O -0.160899 11 O -0.479730 12 O -0.467578 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.337729 2 H 0.049907 3 H 0.056851 4 S 2.008954 5 O -0.816927 6 O -0.720219 7 O -0.772017 8 H 0.321053 9 S 2.016925 10 O -0.769751 11 O -0.711841 12 O -0.715571 13 H 0.390366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.230972 2 H 0.000000 3 H 0.000000 4 S 2.008954 5 O -0.495875 6 O -0.720219 7 O -0.772017 8 H 0.000000 9 S 2.016925 10 O -0.379385 11 O -0.711841 12 O -0.715571 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.4144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7346 Y= 0.6628 Z= 2.9587 Tot= 4.8105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0794 YY= -68.9797 ZZ= -64.8378 XY= -1.4585 XZ= 6.4127 YZ= -4.4525 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1138 YY= -2.0140 ZZ= 2.1278 XY= -1.4585 XZ= 6.4127 YZ= -4.4525 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.0124 YYY= 4.1486 ZZZ= 1.0556 XYY= -4.0967 XXY= -0.3515 XXZ= 5.0941 XZZ= 4.5972 YZZ= 2.7061 YYZ= 3.0563 XYZ= -0.8194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.6757 YYYY= -280.2481 ZZZZ= -269.4118 XXXY= -7.4797 XXXZ= 74.7660 YYYX= 4.3364 YYYZ= -10.5336 ZZZX= 8.8491 ZZZY= -5.4293 XXYY= -271.6855 XXZZ= -250.8254 YYZZ= -87.2667 XXYZ= -10.7414 YYXZ= 1.8892 ZZXY= -10.6039 N-N= 7.681851916839D+02 E-N=-4.580981063167D+03 KE= 1.280809324362D+03 Exact polarizability: 73.339 -1.812 54.738 -0.503 -0.146 54.792 Approx polarizability: 100.041 -6.183 98.478 -5.184 2.645 94.448 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868981 -0.000032024 0.000057181 2 1 0.000023891 0.000029260 -0.000022901 3 1 -0.000023503 -0.000003285 -0.000032500 4 16 -0.004358769 0.000084927 -0.000065740 5 8 0.002184162 0.000403842 0.000835250 6 8 0.001413687 -0.000396936 -0.000152997 7 8 0.001485142 -0.000170518 -0.000024377 8 1 -0.000735246 0.000026333 -0.000077849 9 16 -0.004276196 -0.000229492 -0.000369955 10 8 0.001242996 -0.000012633 0.000108410 11 8 0.001225312 0.000220997 0.000289594 12 8 0.001910279 0.000016666 -0.000462670 13 1 -0.000960736 0.000062863 -0.000081445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358769 RMS 0.001207141 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08626557 A.U. after 11 cycles Convg = 0.3250D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 60.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.17715 -89.16582 -19.24463 -19.22951 -19.19910 Alpha occ. eigenvalues -- -19.19530 -19.18463 -19.18318 -10.29447 -8.20091 Alpha occ. eigenvalues -- -8.18901 -6.16673 -6.16455 -6.16392 -6.15469 Alpha occ. eigenvalues -- -6.15261 -6.15242 -1.18744 -1.17464 -1.07947 Alpha occ. eigenvalues -- -1.06827 -1.05520 -1.04549 -0.84195 -0.71462 Alpha occ. eigenvalues -- -0.67183 -0.59186 -0.58367 -0.55267 -0.53936 Alpha occ. eigenvalues -- -0.51434 -0.50500 -0.49607 -0.47645 -0.45104 Alpha occ. eigenvalues -- -0.41221 -0.39517 -0.38878 -0.37884 -0.36856 Alpha occ. eigenvalues -- -0.36702 -0.34959 -0.34598 -0.34244 -0.33303 Alpha virt. eigenvalues -- -0.01628 0.00555 0.01872 0.03410 0.05037 Alpha virt. eigenvalues -- 0.05429 0.06930 0.07904 0.11038 0.12081 Alpha virt. eigenvalues -- 0.13119 0.17059 0.29474 0.30782 0.32381 Alpha virt. eigenvalues -- 0.35653 0.36825 0.39105 0.41768 0.46990 Alpha virt. eigenvalues -- 0.47939 0.49961 0.56045 0.58804 0.65709 Alpha virt. eigenvalues -- 0.69742 0.72987 0.74192 0.76316 0.78048 Alpha virt. eigenvalues -- 0.78654 0.78922 0.79618 0.80737 0.85614 Alpha virt. eigenvalues -- 0.86057 0.89304 0.91144 0.93493 0.94648 Alpha virt. eigenvalues -- 0.96995 0.98110 0.99110 1.00085 1.00794 Alpha virt. eigenvalues -- 1.03747 1.05994 1.08433 1.11719 1.12068 Alpha virt. eigenvalues -- 1.14212 1.16114 1.16690 1.18282 1.22337 Alpha virt. eigenvalues -- 1.27738 1.33696 1.41917 1.43729 1.50237 Alpha virt. eigenvalues -- 1.60032 1.63290 1.64162 1.66198 1.70017 Alpha virt. eigenvalues -- 1.71457 1.72004 1.72830 1.75356 1.76056 Alpha virt. eigenvalues -- 1.76640 1.77479 1.78670 1.79134 1.81657 Alpha virt. eigenvalues -- 1.83724 1.84684 1.90970 1.95964 2.01294 Alpha virt. eigenvalues -- 2.04106 2.05573 2.08697 2.10201 2.11510 Alpha virt. eigenvalues -- 2.15342 2.23373 2.24660 2.27682 2.31417 Alpha virt. eigenvalues -- 2.36135 2.46570 2.50589 2.73445 2.75203 Alpha virt. eigenvalues -- 2.78018 2.80523 3.63750 3.67775 3.79268 Alpha virt. eigenvalues -- 3.85260 3.89588 3.95733 3.99190 4.03559 Alpha virt. eigenvalues -- 4.17506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.056682 0.321858 0.329875 0.148224 -0.041932 -0.046749 2 H 0.321858 0.441455 -0.015727 -0.009994 0.000227 0.001153 3 H 0.329875 -0.015727 0.439765 -0.010638 0.000035 0.000846 4 S 0.148224 -0.009994 -0.010638 13.592776 0.164376 0.453102 5 O -0.041932 0.000227 0.000035 0.164376 8.361603 -0.046482 6 O -0.046749 0.001153 0.000846 0.453102 -0.046482 8.148752 7 O -0.061318 -0.000260 0.001477 0.402803 -0.043626 -0.039745 8 H 0.002629 -0.000062 -0.000032 0.001803 0.236017 0.005264 9 S 0.150743 -0.009412 -0.011356 0.008192 0.000396 -0.004369 10 O -0.046156 0.000191 0.001629 -0.001034 -0.000036 0.000006 11 O -0.058192 0.001625 -0.000415 0.013519 -0.000003 -0.000066 12 O -0.051840 -0.001041 -0.000960 0.000867 -0.000002 -0.000002 13 H 0.000782 -0.000227 0.000021 -0.002425 0.000131 0.000059 7 8 9 10 11 12 1 C -0.061318 0.002629 0.150743 -0.046156 -0.058192 -0.051840 2 H -0.000260 -0.000062 -0.009412 0.000191 0.001625 -0.001041 3 H 0.001477 -0.000032 -0.011356 0.001629 -0.000415 -0.000960 4 S 0.402803 0.001803 0.008192 -0.001034 0.013519 0.000867 5 O -0.043626 0.236017 0.000396 -0.000036 -0.000003 -0.000002 6 O -0.039745 0.005264 -0.004369 0.000006 -0.000066 -0.000002 7 O 8.227398 0.000441 0.009709 -0.011340 -0.002087 -0.000012 8 H 0.000441 0.295035 0.000039 0.000000 0.000002 0.000000 9 S 0.009709 0.000039 13.578267 0.166517 0.414468 0.472205 10 O -0.011340 0.000000 0.166517 8.399484 -0.042473 -0.045242 11 O -0.002087 0.000002 0.414468 -0.042473 8.195092 -0.039633 12 O -0.000012 0.000000 0.472205 -0.045242 -0.039633 8.146809 13 H 0.034756 -0.000002 0.004616 0.216022 -0.000480 0.001427 13 1 C 0.000782 2 H -0.000227 3 H 0.000021 4 S -0.002425 5 O 0.000131 6 O 0.000059 7 O 0.034756 8 H -0.000002 9 S 0.004616 10 O 0.216022 11 O -0.000480 12 O 0.001427 13 H 0.271520 Mulliken atomic charges: 1 1 C -0.704606 2 H 0.270213 3 H 0.265480 4 S 1.238431 5 O -0.630704 6 O -0.471770 7 O -0.518195 8 H 0.458868 9 S 1.219984 10 O -0.637568 11 O -0.481359 12 O -0.482575 13 H 0.473800 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168913 2 H 0.000000 3 H 0.000000 4 S 1.238431 5 O -0.171836 6 O -0.471770 7 O -0.518195 8 H 0.000000 9 S 1.219984 10 O -0.163768 11 O -0.481359 12 O -0.482575 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.338210 2 H 0.049803 3 H 0.057287 4 S 2.010249 5 O -0.808011 6 O -0.707228 7 O -0.774195 8 H 0.336110 9 S 2.017560 10 O -0.781643 11 O -0.717419 12 O -0.742982 13 H 0.398680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231120 2 H 0.000000 3 H 0.000000 4 S 2.010249 5 O -0.471901 6 O -0.707228 7 O -0.774195 8 H 0.000000 9 S 2.017560 10 O -0.382963 11 O -0.717419 12 O -0.742982 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.3381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4371 Y= 0.6454 Z= 2.9537 Tot= 5.3692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9933 YY= -68.9536 ZZ= -64.8472 XY= -1.5282 XZ= 6.6973 YZ= -4.4151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0619 YY= -2.0222 ZZ= 2.0842 XY= -1.5282 XZ= 6.6973 YZ= -4.4151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.4308 YYY= 4.0228 ZZZ= 1.0597 XYY= -3.4072 XXY= -0.3647 XXZ= 5.1090 XZZ= 5.5356 YZZ= 2.7546 YYZ= 3.0607 XYZ= -0.7545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.7471 YYYY= -280.1745 ZZZZ= -269.4380 XXXY= -7.9983 XXXZ= 78.2519 YYYX= 4.1545 YYYZ= -10.4524 ZZZX= 9.5667 ZZZY= -5.3803 XXYY= -271.4211 XXZZ= -250.7525 YYZZ= -87.2381 XXYZ= -10.3625 YYXZ= 1.8078 ZZXY= -10.6722 N-N= 7.681851916839D+02 E-N=-4.581004145997D+03 KE= 1.280800902843D+03 Exact polarizability: 72.939 -1.821 54.732 -0.539 -0.118 54.762 Approx polarizability: 99.172 -6.211 98.494 -5.137 2.753 94.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855919 0.000026224 -0.000000797 2 1 -0.000037418 -0.000016067 0.000013129 3 1 0.000009696 0.000001719 0.000025269 4 16 0.004390041 -0.000122218 0.000057676 5 8 -0.002180710 -0.000402450 -0.000828930 6 8 -0.001421358 0.000394262 0.000166474 7 8 -0.001478317 0.000176091 0.000021033 8 1 0.000758199 -0.000048626 0.000094213 9 16 0.004264314 0.000221266 0.000330736 10 8 -0.001251050 0.000039371 -0.000115635 11 8 -0.001238936 -0.000212838 -0.000293100 12 8 -0.001952942 0.000006396 0.000463989 13 1 0.000994401 -0.000063130 0.000065944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390041 RMS 0.001211621 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08270840 A.U. after 10 cycles Convg = 0.7233D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 60.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18022 -89.16198 -19.25045 -19.22771 -19.20298 Alpha occ. eigenvalues -- -19.19831 -19.17986 -19.17859 -10.29406 -8.20407 Alpha occ. eigenvalues -- -8.18516 -6.16996 -6.16771 -6.16697 -6.15086 Alpha occ. eigenvalues -- -6.14872 -6.14857 -1.19099 -1.17150 -1.08459 Alpha occ. eigenvalues -- -1.06645 -1.05790 -1.04058 -0.84201 -0.71623 Alpha occ. eigenvalues -- -0.67137 -0.59467 -0.58265 -0.55505 -0.53846 Alpha occ. eigenvalues -- -0.51575 -0.50444 -0.49268 -0.48032 -0.44797 Alpha occ. eigenvalues -- -0.41755 -0.39610 -0.38803 -0.37519 -0.37031 Alpha occ. eigenvalues -- -0.36989 -0.34821 -0.34534 -0.34145 -0.32840 Alpha virt. eigenvalues -- -0.01878 0.00453 0.01846 0.03244 0.04776 Alpha virt. eigenvalues -- 0.05312 0.07241 0.07872 0.10987 0.12071 Alpha virt. eigenvalues -- 0.13108 0.17075 0.29564 0.30567 0.32606 Alpha virt. eigenvalues -- 0.35826 0.36977 0.38855 0.41799 0.46871 Alpha virt. eigenvalues -- 0.48089 0.50025 0.56153 0.58711 0.65617 Alpha virt. eigenvalues -- 0.69728 0.72964 0.73846 0.76335 0.78275 Alpha virt. eigenvalues -- 0.78569 0.79144 0.79713 0.80751 0.85490 Alpha virt. eigenvalues -- 0.85968 0.88967 0.91111 0.93378 0.94584 Alpha virt. eigenvalues -- 0.96929 0.97881 0.99023 1.00542 1.00956 Alpha virt. eigenvalues -- 1.03816 1.05975 1.08446 1.11659 1.11952 Alpha virt. eigenvalues -- 1.14054 1.15823 1.16917 1.18549 1.22224 Alpha virt. eigenvalues -- 1.27778 1.33789 1.41611 1.43898 1.50366 Alpha virt. eigenvalues -- 1.60008 1.63239 1.64102 1.66055 1.69772 Alpha virt. eigenvalues -- 1.71263 1.71980 1.72773 1.75065 1.75868 Alpha virt. eigenvalues -- 1.77000 1.77767 1.78915 1.79035 1.81711 Alpha virt. eigenvalues -- 1.83812 1.84745 1.91075 1.95963 2.01295 Alpha virt. eigenvalues -- 2.03943 2.05932 2.08487 2.10156 2.11606 Alpha virt. eigenvalues -- 2.15636 2.23296 2.24677 2.27775 2.30868 Alpha virt. eigenvalues -- 2.36360 2.45968 2.50776 2.73317 2.75494 Alpha virt. eigenvalues -- 2.77792 2.80971 3.63750 3.67376 3.79217 Alpha virt. eigenvalues -- 3.85059 3.89936 3.95815 3.99287 4.03596 Alpha virt. eigenvalues -- 4.17559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.057415 0.320602 0.331410 0.151166 -0.042282 -0.046985 2 H 0.320602 0.447967 -0.015680 -0.010310 0.000280 0.001169 3 H 0.331410 -0.015680 0.431858 -0.010773 0.000080 0.000752 4 S 0.151166 -0.010310 -0.010773 13.598994 0.158691 0.454043 5 O -0.042282 0.000280 0.000080 0.158691 8.372924 -0.046272 6 O -0.046985 0.001169 0.000752 0.454043 -0.046272 8.144304 7 O -0.061573 -0.000217 0.001457 0.401832 -0.043330 -0.039716 8 H 0.002745 -0.000059 -0.000040 0.002003 0.235234 0.005498 9 S 0.146753 -0.009281 -0.011391 0.008323 0.000332 -0.004373 10 O -0.045916 0.000243 0.001603 -0.000850 -0.000037 0.000006 11 O -0.058077 0.001644 -0.000469 0.013955 -0.000003 -0.000083 12 O -0.051258 -0.001059 -0.001011 0.000925 -0.000002 -0.000002 13 H 0.000897 -0.000230 0.000018 -0.002487 0.000129 0.000057 7 8 9 10 11 12 1 C -0.061573 0.002745 0.146753 -0.045916 -0.058077 -0.051258 2 H -0.000217 -0.000059 -0.009281 0.000243 0.001644 -0.001059 3 H 0.001457 -0.000040 -0.011391 0.001603 -0.000469 -0.001011 4 S 0.401832 0.002003 0.008323 -0.000850 0.013955 0.000925 5 O -0.043330 0.235234 0.000332 -0.000037 -0.000003 -0.000002 6 O -0.039716 0.005498 -0.004373 0.000006 -0.000083 -0.000002 7 O 8.233936 0.000454 0.009149 -0.011183 -0.002080 -0.000012 8 H 0.000454 0.299326 0.000043 0.000000 0.000002 0.000000 9 S 0.009149 0.000043 13.580475 0.162292 0.415345 0.472526 10 O -0.011183 0.000000 0.162292 8.405085 -0.042459 -0.045023 11 O -0.002080 0.000002 0.415345 -0.042459 8.187780 -0.039791 12 O -0.000012 0.000000 0.472526 -0.045023 -0.039791 8.137913 13 H 0.034148 -0.000002 0.004590 0.216021 -0.000375 0.001473 13 1 C 0.000897 2 H -0.000230 3 H 0.000018 4 S -0.002487 5 O 0.000129 6 O 0.000057 7 O 0.034148 8 H -0.000002 9 S 0.004590 10 O 0.216021 11 O -0.000375 12 O 0.001473 13 H 0.275621 Mulliken atomic charges: 1 1 C -0.704897 2 H 0.264929 3 H 0.272186 4 S 1.234487 5 O -0.635744 6 O -0.468397 7 O -0.522865 8 H 0.454794 9 S 1.225216 10 O -0.639782 11 O -0.475389 12 O -0.474679 13 H 0.470140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.167781 2 H 0.000000 3 H 0.000000 4 S 1.234487 5 O -0.180950 6 O -0.468397 7 O -0.522865 8 H 0.000000 9 S 1.225216 10 O -0.169641 11 O -0.475389 12 O -0.474679 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.337298 2 H 0.045817 3 H 0.062714 4 S 2.009741 5 O -0.817911 6 O -0.703470 7 O -0.780735 8 H 0.330281 9 S 2.017250 10 O -0.783839 11 O -0.706873 12 O -0.728508 13 H 0.392830 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.228766 2 H 0.000000 3 H 0.000000 4 S 2.009741 5 O -0.487630 6 O -0.703470 7 O -0.780735 8 H 0.000000 9 S 2.017250 10 O -0.391009 11 O -0.706873 12 O -0.728508 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.3425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0951 Y= 0.3913 Z= 2.9567 Tot= 5.0660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9961 YY= -68.9490 ZZ= -64.8550 XY= -1.5174 XZ= 6.5369 YZ= -4.3978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -2.0157 ZZ= 2.0784 XY= -1.5174 XZ= 6.5369 YZ= -4.3978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.3050 YYY= 3.2885 ZZZ= 1.0458 XYY= -3.6369 XXY= -1.1516 XXZ= 5.0265 XZZ= 4.9978 YZZ= 2.3787 YYZ= 3.1012 XYZ= -0.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.2537 YYYY= -280.1684 ZZZZ= -269.5107 XXXY= -8.0105 XXXZ= 76.3102 YYYX= 4.2055 YYYZ= -10.2545 ZZZX= 9.2162 ZZZY= -5.4523 XXYY= -271.3955 XXZZ= -250.7905 YYZZ= -87.2173 XXYZ= -10.4703 YYXZ= 1.7597 ZZXY= -10.6515 N-N= 7.681851916839D+02 E-N=-4.581001487128D+03 KE= 1.280806741593D+03 Exact polarizability: 73.128 -1.813 54.707 -0.536 -0.072 54.784 Approx polarizability: 99.601 -6.198 98.466 -5.220 2.905 94.410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023539 0.000411236 -0.000005343 2 1 0.000012756 -0.000146445 0.000036161 3 1 -0.000033128 -0.000151477 -0.000048686 4 16 0.000177581 -0.003538663 -0.000007961 5 8 0.000363741 0.000959961 0.000219359 6 8 -0.000381365 0.001539395 0.000129984 7 8 -0.000129197 0.001485952 -0.000446281 8 1 -0.000098844 -0.000509853 0.000077665 9 16 -0.000152235 -0.003700106 -0.000063182 10 8 0.000173239 0.002006905 -0.000518742 11 8 0.000001836 0.001309625 0.000483593 12 8 0.000073727 0.000936761 -0.000022094 13 1 0.000015429 -0.000603292 0.000165529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700106 RMS 0.001017478 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08368109 A.U. after 10 cycles Convg = 0.7181D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18062 -89.16276 -19.24954 -19.22471 -19.20163 Alpha occ. eigenvalues -- -19.20047 -19.18064 -19.18058 -10.29493 -8.20443 Alpha occ. eigenvalues -- -8.18590 -6.17029 -6.16809 -6.16736 -6.15151 Alpha occ. eigenvalues -- -6.14950 -6.14938 -1.19103 -1.17148 -1.08376 Alpha occ. eigenvalues -- -1.06548 -1.05791 -1.04215 -0.84268 -0.71599 Alpha occ. eigenvalues -- -0.66999 -0.59456 -0.58245 -0.55542 -0.53905 Alpha occ. eigenvalues -- -0.51532 -0.50491 -0.49298 -0.48105 -0.44731 Alpha occ. eigenvalues -- -0.41611 -0.39577 -0.38711 -0.37507 -0.37228 Alpha occ. eigenvalues -- -0.36858 -0.34893 -0.34726 -0.34224 -0.32950 Alpha virt. eigenvalues -- -0.01892 0.00413 0.01870 0.03262 0.04773 Alpha virt. eigenvalues -- 0.05246 0.07101 0.07575 0.10967 0.12353 Alpha virt. eigenvalues -- 0.13077 0.17166 0.29690 0.30636 0.32378 Alpha virt. eigenvalues -- 0.35584 0.36937 0.38986 0.41702 0.46805 Alpha virt. eigenvalues -- 0.48009 0.49978 0.56157 0.58661 0.65574 Alpha virt. eigenvalues -- 0.69830 0.73238 0.73884 0.75966 0.78087 Alpha virt. eigenvalues -- 0.78711 0.79088 0.79531 0.80666 0.85492 Alpha virt. eigenvalues -- 0.86009 0.89030 0.91139 0.93548 0.94557 Alpha virt. eigenvalues -- 0.96987 0.97699 0.99230 1.00361 1.00989 Alpha virt. eigenvalues -- 1.03788 1.05901 1.08480 1.11739 1.11936 Alpha virt. eigenvalues -- 1.14061 1.15836 1.16795 1.18523 1.22314 Alpha virt. eigenvalues -- 1.27952 1.33823 1.41605 1.43799 1.50415 Alpha virt. eigenvalues -- 1.60039 1.63245 1.64146 1.66126 1.69957 Alpha virt. eigenvalues -- 1.71412 1.72191 1.72821 1.74811 1.75687 Alpha virt. eigenvalues -- 1.77018 1.77645 1.78823 1.79067 1.81619 Alpha virt. eigenvalues -- 1.83739 1.84764 1.91146 1.95894 2.01240 Alpha virt. eigenvalues -- 2.03812 2.05847 2.08457 2.10068 2.11598 Alpha virt. eigenvalues -- 2.15620 2.23208 2.24573 2.27787 2.30990 Alpha virt. eigenvalues -- 2.36562 2.46091 2.51113 2.73222 2.75363 Alpha virt. eigenvalues -- 2.77684 2.80794 3.63828 3.67530 3.79135 Alpha virt. eigenvalues -- 3.85092 3.89835 3.95791 3.99297 4.03537 Alpha virt. eigenvalues -- 4.17473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.060535 0.323453 0.328057 0.149978 -0.042313 -0.047180 2 H 0.323453 0.435480 -0.015888 -0.010520 0.000228 0.001142 3 H 0.328057 -0.015888 0.448846 -0.010769 0.000081 0.000902 4 S 0.149978 -0.010520 -0.010769 13.596516 0.161313 0.450571 5 O -0.042313 0.000228 0.000081 0.161313 8.363817 -0.046318 6 O -0.047180 0.001142 0.000902 0.450571 -0.046318 8.162341 7 O -0.061204 -0.000280 0.001511 0.405134 -0.043499 -0.039763 8 H 0.002687 -0.000059 -0.000044 0.002314 0.234582 0.005433 9 S 0.144699 -0.009399 -0.011167 0.009076 0.000353 -0.004358 10 O -0.045752 0.000122 0.001669 -0.001126 -0.000036 0.000006 11 O -0.058007 0.001602 -0.000395 0.013975 -0.000003 -0.000086 12 O -0.050995 -0.001084 -0.000985 0.000929 -0.000002 -0.000002 13 H 0.000781 -0.000229 0.000016 -0.002561 0.000124 0.000056 7 8 9 10 11 12 1 C -0.061204 0.002687 0.144699 -0.045752 -0.058007 -0.050995 2 H -0.000280 -0.000059 -0.009399 0.000122 0.001602 -0.001084 3 H 0.001511 -0.000044 -0.011167 0.001669 -0.000395 -0.000985 4 S 0.405134 0.002314 0.009076 -0.001126 0.013975 0.000929 5 O -0.043499 0.234582 0.000353 -0.000036 -0.000003 -0.000002 6 O -0.039763 0.005433 -0.004358 0.000006 -0.000086 -0.000002 7 O 8.221092 0.000469 0.009472 -0.010963 -0.002093 -0.000012 8 H 0.000469 0.302386 0.000041 0.000000 0.000002 0.000000 9 S 0.009472 0.000041 13.576096 0.170143 0.412553 0.473345 10 O -0.010963 0.000000 0.170143 8.387233 -0.042665 -0.045444 11 O -0.002093 0.000002 0.412553 -0.042665 8.200950 -0.039603 12 O -0.000012 0.000000 0.473345 -0.045444 -0.039603 8.137947 13 H 0.033178 -0.000002 0.005009 0.216703 -0.000513 0.001424 13 1 C 0.000781 2 H -0.000229 3 H 0.000016 4 S -0.002561 5 O 0.000124 6 O 0.000056 7 O 0.033178 8 H -0.000002 9 S 0.005009 10 O 0.216703 11 O -0.000513 12 O 0.001424 13 H 0.271124 Mulliken atomic charges: 1 1 C -0.704739 2 H 0.275431 3 H 0.258166 4 S 1.235167 5 O -0.628327 6 O -0.482745 7 O -0.513042 8 H 0.452189 9 S 1.224138 10 O -0.629891 11 O -0.485717 12 O -0.475520 13 H 0.474890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.171143 2 H 0.000000 3 H 0.000000 4 S 1.235167 5 O -0.176138 6 O -0.482745 7 O -0.513042 8 H 0.000000 9 S 1.224138 10 O -0.155001 11 O -0.485717 12 O -0.475520 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.338604 2 H 0.053846 3 H 0.051339 4 S 2.009528 5 O -0.807103 6 O -0.724011 7 O -0.765528 8 H 0.327054 9 S 2.017402 10 O -0.767570 11 O -0.722458 12 O -0.730116 13 H 0.396222 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233418 2 H 0.000000 3 H 0.000000 4 S 2.009528 5 O -0.480049 6 O -0.724011 7 O -0.765528 8 H 0.000000 9 S 2.017402 10 O -0.371349 11 O -0.722458 12 O -0.730116 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.4100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0776 Y= 0.9171 Z= 2.9554 Tot= 5.1189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0755 YY= -68.9849 ZZ= -64.8304 XY= -1.4699 XZ= 6.5740 YZ= -4.4699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1119 YY= -2.0213 ZZ= 2.1332 XY= -1.4699 XZ= 6.5740 YZ= -4.4699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.1522 YYY= 4.8841 ZZZ= 1.0684 XYY= -3.8668 XXY= 0.4351 XXZ= 5.1777 XZZ= 5.1363 YZZ= 3.0826 YYZ= 3.0150 XYZ= -0.7699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.1314 YYYY= -280.2580 ZZZZ= -269.3408 XXXY= -7.4713 XXXZ= 76.7219 YYYX= 4.2851 YYYZ= -10.7307 ZZZX= 9.2014 ZZZY= -5.3571 XXYY= -271.7114 XXZZ= -250.7838 YYZZ= -87.2894 XXYZ= -10.6349 YYXZ= 1.9376 ZZXY= -10.6255 N-N= 7.681851916839D+02 E-N=-4.580983392140D+03 KE= 1.280803250196D+03 Exact polarizability: 73.120 -1.819 54.763 -0.508 -0.193 54.769 Approx polarizability: 99.549 -6.196 98.507 -5.100 2.491 94.369 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034209 -0.000412579 0.000030733 2 1 -0.000025502 0.000164520 -0.000040630 3 1 0.000019566 0.000135695 0.000050591 4 16 -0.000149928 0.003512344 0.000008955 5 8 -0.000366456 -0.000971198 -0.000222263 6 8 0.000360705 -0.001562842 -0.000110170 7 8 0.000137452 -0.001468622 0.000446592 8 1 0.000091508 0.000497703 -0.000061159 9 16 0.000138536 0.003681284 0.000043772 10 8 -0.000165126 -0.001950211 0.000505601 11 8 -0.000008304 -0.001319484 -0.000485565 12 8 -0.000071177 -0.000915679 0.000011733 13 1 0.000004515 0.000609069 -0.000178190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681284 RMS 0.001010348 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08099698 A.U. after 10 cycles Convg = 0.8621D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18052 -89.16274 -19.25147 -19.22571 -19.20165 Alpha occ. eigenvalues -- -19.19919 -19.18128 -19.17905 -10.29622 -8.20434 Alpha occ. eigenvalues -- -8.18587 -6.17024 -6.16795 -6.16728 -6.15150 Alpha occ. eigenvalues -- -6.14949 -6.14931 -1.19118 -1.17152 -1.08498 Alpha occ. eigenvalues -- -1.06564 -1.05749 -1.04152 -0.84365 -0.71687 Alpha occ. eigenvalues -- -0.67092 -0.59535 -0.58306 -0.55566 -0.53922 Alpha occ. eigenvalues -- -0.51575 -0.50588 -0.49325 -0.48106 -0.44754 Alpha occ. eigenvalues -- -0.41778 -0.39563 -0.38717 -0.37542 -0.37151 Alpha occ. eigenvalues -- -0.36872 -0.34826 -0.34594 -0.34249 -0.32901 Alpha virt. eigenvalues -- -0.01995 0.00363 0.01837 0.03172 0.04631 Alpha virt. eigenvalues -- 0.05178 0.07149 0.07478 0.10837 0.12247 Alpha virt. eigenvalues -- 0.12962 0.17125 0.29744 0.30681 0.32487 Alpha virt. eigenvalues -- 0.35655 0.36884 0.38885 0.41610 0.46820 Alpha virt. eigenvalues -- 0.47942 0.49926 0.56095 0.58656 0.65476 Alpha virt. eigenvalues -- 0.69733 0.73103 0.73748 0.76167 0.78306 Alpha virt. eigenvalues -- 0.78649 0.78941 0.79532 0.80568 0.85395 Alpha virt. eigenvalues -- 0.85932 0.88847 0.90963 0.93439 0.94497 Alpha virt. eigenvalues -- 0.96979 0.97867 0.99183 1.00453 1.00990 Alpha virt. eigenvalues -- 1.03804 1.05921 1.08431 1.11694 1.11901 Alpha virt. eigenvalues -- 1.14093 1.15781 1.16866 1.18558 1.22311 Alpha virt. eigenvalues -- 1.27840 1.33846 1.41586 1.43789 1.50355 Alpha virt. eigenvalues -- 1.60013 1.63128 1.64118 1.66050 1.69770 Alpha virt. eigenvalues -- 1.71324 1.72089 1.72745 1.74953 1.75834 Alpha virt. eigenvalues -- 1.76942 1.77733 1.78906 1.79035 1.81695 Alpha virt. eigenvalues -- 1.83736 1.84818 1.91108 1.95939 2.01207 Alpha virt. eigenvalues -- 2.03906 2.05858 2.08409 2.09999 2.11530 Alpha virt. eigenvalues -- 2.15593 2.23262 2.24618 2.27705 2.30780 Alpha virt. eigenvalues -- 2.36491 2.45865 2.50990 2.73344 2.75434 Alpha virt. eigenvalues -- 2.77820 2.80872 3.63785 3.67350 3.79218 Alpha virt. eigenvalues -- 3.85047 3.89862 3.95825 3.99261 4.03646 Alpha virt. eigenvalues -- 4.17357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.063986 0.320907 0.328943 0.148268 -0.042149 -0.047017 2 H 0.320907 0.449544 -0.016590 -0.010510 0.000323 0.001172 3 H 0.328943 -0.016590 0.446256 -0.010629 0.000083 0.000866 4 S 0.148268 -0.010510 -0.010629 13.600773 0.156844 0.452313 5 O -0.042149 0.000323 0.000083 0.156844 8.375029 -0.046285 6 O -0.047017 0.001172 0.000866 0.452313 -0.046285 8.150407 7 O -0.061239 -0.000244 0.001501 0.404615 -0.043354 -0.039918 8 H 0.002740 -0.000063 -0.000039 0.002098 0.234691 0.005632 9 S 0.143337 -0.009119 -0.011228 0.008214 0.000355 -0.004393 10 O -0.045811 0.000194 0.001658 -0.001021 -0.000036 0.000006 11 O -0.057710 0.001648 -0.000439 0.013834 -0.000003 -0.000077 12 O -0.051190 -0.001040 -0.000986 0.000933 -0.000002 -0.000002 13 H 0.000925 -0.000238 0.000016 -0.002525 0.000125 0.000056 7 8 9 10 11 12 1 C -0.061239 0.002740 0.143337 -0.045811 -0.057710 -0.051190 2 H -0.000244 -0.000063 -0.009119 0.000194 0.001648 -0.001040 3 H 0.001501 -0.000039 -0.011228 0.001658 -0.000439 -0.000986 4 S 0.404615 0.002098 0.008214 -0.001021 0.013834 0.000933 5 O -0.043354 0.234691 0.000355 -0.000036 -0.000003 -0.000002 6 O -0.039918 0.005632 -0.004393 0.000006 -0.000077 -0.000002 7 O 8.221584 0.000475 0.009379 -0.010964 -0.002082 -0.000012 8 H 0.000475 0.302246 0.000042 0.000000 0.000002 0.000000 9 S 0.009379 0.000042 13.577087 0.168353 0.415570 0.471962 10 O -0.010964 0.000000 0.168353 8.393334 -0.042663 -0.045399 11 O -0.002082 0.000002 0.415570 -0.042663 8.186578 -0.039762 12 O -0.000012 0.000000 0.471962 -0.045399 -0.039762 8.144521 13 H 0.033393 -0.000002 0.004479 0.217004 -0.000471 0.001418 13 1 C 0.000925 2 H -0.000238 3 H 0.000016 4 S -0.002525 5 O 0.000125 6 O 0.000056 7 O 0.033393 8 H -0.000002 9 S 0.004479 10 O 0.217004 11 O -0.000471 12 O 0.001418 13 H 0.270331 Mulliken atomic charges: 1 1 C -0.703990 2 H 0.264015 3 H 0.260588 4 S 1.236793 5 O -0.635620 6 O -0.472758 7 O -0.513134 8 H 0.452179 9 S 1.225962 10 O -0.634655 11 O -0.474426 12 O -0.480442 13 H 0.475489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.179388 2 H 0.000000 3 H 0.000000 4 S 1.236793 5 O -0.183441 6 O -0.472758 7 O -0.513134 8 H 0.000000 9 S 1.225962 10 O -0.159166 11 O -0.474426 12 O -0.480442 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.340245 2 H 0.044363 3 H 0.052696 4 S 2.009508 5 O -0.817523 6 O -0.708790 7 O -0.764972 8 H 0.326811 9 S 2.017459 10 O -0.774195 11 O -0.705564 12 O -0.736738 13 H 0.397189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.243186 2 H 0.000000 3 H 0.000000 4 S 2.009508 5 O -0.490711 6 O -0.708790 7 O -0.764972 8 H 0.000000 9 S 2.017459 10 O -0.377006 11 O -0.705564 12 O -0.736738 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.4640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0888 Y= 0.6548 Z= 2.6930 Tot= 4.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1540 YY= -68.9012 ZZ= -64.9082 XY= -1.5136 XZ= 6.5675 YZ= -4.4320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1662 YY= -1.9134 ZZ= 2.0796 XY= -1.5136 XZ= 6.5675 YZ= -4.4320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.2475 YYY= 4.1209 ZZZ= 0.2556 XYY= -3.7620 XXY= -0.4501 XXZ= 4.2256 XZZ= 5.0618 YZZ= 2.7334 YYZ= 2.7267 XYZ= -0.8632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1070.5547 YYYY= -279.9594 ZZZZ= -269.8770 XXXY= -8.0280 XXXZ= 76.5415 YYYX= 4.1770 YYYZ= -10.4705 ZZZX= 9.2561 ZZZY= -5.4219 XXYY= -271.3871 XXZZ= -251.2113 YYZZ= -87.1703 XXYZ= -10.5135 YYXZ= 1.8426 ZZXY= -10.6525 N-N= 7.681851916839D+02 E-N=-4.580963016283D+03 KE= 1.280803035148D+03 Exact polarizability: 73.142 -1.830 54.796 -0.507 -0.125 54.841 Approx polarizability: 99.555 -6.259 98.714 -5.100 2.721 94.552 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087073 -0.000032074 0.000658212 2 1 0.000001670 0.000020950 -0.000153342 3 1 -0.000021766 -0.000017019 -0.000159591 4 16 -0.000294557 -0.000043743 -0.003494639 5 8 0.000690815 0.000148903 0.001462353 6 8 -0.000182353 0.000326740 0.001084204 7 8 0.000078684 -0.000556344 0.001416597 8 1 -0.000115635 0.000094989 -0.000603162 9 16 0.000202437 0.000007180 -0.003487139 10 8 0.000019178 -0.000497224 0.001164291 11 8 -0.000019450 0.000381582 0.001493684 12 8 -0.000351256 0.000081404 0.001279983 13 1 -0.000094840 0.000084657 -0.000661449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494639 RMS 0.000985260 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. 151 basis functions, 316 primitive gaussians, 151 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 768.1851916839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 768.1851916839 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) = -1288.08539266 A.U. after 10 cycles Convg = 0.8489D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 151 NOA= 45 NOB= 45 NVA= 106 NVB= 106 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 60.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.18031 -89.16200 -19.24852 -19.22670 -19.20296 Alpha occ. eigenvalues -- -19.19958 -19.18013 -19.17923 -10.29278 -8.20416 Alpha occ. eigenvalues -- -8.18519 -6.17001 -6.16785 -6.16705 -6.15087 Alpha occ. eigenvalues -- -6.14874 -6.14864 -1.19084 -1.17145 -1.08336 Alpha occ. eigenvalues -- -1.06623 -1.05843 -1.04118 -0.84104 -0.71535 Alpha occ. eigenvalues -- -0.67043 -0.59387 -0.58206 -0.55480 -0.53831 Alpha occ. eigenvalues -- -0.51539 -0.50348 -0.49229 -0.48030 -0.44777 Alpha occ. eigenvalues -- -0.41594 -0.39613 -0.38790 -0.37495 -0.37110 Alpha occ. eigenvalues -- -0.36975 -0.34893 -0.34674 -0.34112 -0.32887 Alpha virt. eigenvalues -- -0.01776 0.00500 0.01869 0.03335 0.04916 Alpha virt. eigenvalues -- 0.05387 0.07196 0.07968 0.11132 0.12148 Alpha virt. eigenvalues -- 0.13238 0.17119 0.29510 0.30520 0.32498 Alpha virt. eigenvalues -- 0.35752 0.37033 0.38957 0.41890 0.46844 Alpha virt. eigenvalues -- 0.48166 0.50077 0.56214 0.58716 0.65715 Alpha virt. eigenvalues -- 0.69826 0.73094 0.73985 0.76136 0.78096 Alpha virt. eigenvalues -- 0.78548 0.79287 0.79759 0.80851 0.85580 Alpha virt. eigenvalues -- 0.86043 0.89151 0.91286 0.93490 0.94657 Alpha virt. eigenvalues -- 0.96931 0.97711 0.99081 1.00421 1.00969 Alpha virt. eigenvalues -- 1.03805 1.05956 1.08496 1.11712 1.11975 Alpha virt. eigenvalues -- 1.14020 1.15886 1.16842 1.18514 1.22227 Alpha virt. eigenvalues -- 1.27891 1.33766 1.41629 1.43907 1.50426 Alpha virt. eigenvalues -- 1.60035 1.63355 1.64129 1.66131 1.69960 Alpha virt. eigenvalues -- 1.71353 1.72078 1.72854 1.74924 1.75728 Alpha virt. eigenvalues -- 1.77053 1.77699 1.78817 1.79077 1.81633 Alpha virt. eigenvalues -- 1.83818 1.84690 1.91113 1.95917 2.01326 Alpha virt. eigenvalues -- 2.03851 2.05921 2.08531 2.10226 2.11674 Alpha virt. eigenvalues -- 2.15665 2.23238 2.24634 2.27861 2.31079 Alpha virt. eigenvalues -- 2.36430 2.46194 2.50900 2.73204 2.75422 Alpha virt. eigenvalues -- 2.77643 2.80898 3.63792 3.67558 3.79136 Alpha virt. eigenvalues -- 3.85104 3.89910 3.95779 3.99324 4.03485 Alpha virt. eigenvalues -- 4.17675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.054019 0.323106 0.330594 0.152830 -0.042439 -0.047151 2 H 0.323106 0.433974 -0.014994 -0.010324 0.000185 0.001138 3 H 0.330594 -0.014994 0.434363 -0.010905 0.000077 0.000789 4 S 0.152830 -0.010324 -0.010905 13.594773 0.163155 0.452329 5 O -0.042439 0.000185 0.000077 0.163155 8.361704 -0.046306 6 O -0.047151 0.001138 0.000789 0.452329 -0.046306 8.156218 7 O -0.061538 -0.000252 0.001466 0.402339 -0.043474 -0.039562 8 H 0.002693 -0.000055 -0.000044 0.002220 0.235121 0.005303 9 S 0.148120 -0.009550 -0.011337 0.009175 0.000331 -0.004339 10 O -0.045868 0.000172 0.001614 -0.000955 -0.000037 0.000006 11 O -0.058376 0.001598 -0.000425 0.014096 -0.000003 -0.000093 12 O -0.051064 -0.001102 -0.001010 0.000921 -0.000002 -0.000002 13 H 0.000754 -0.000220 0.000017 -0.002524 0.000128 0.000057 7 8 9 10 11 12 1 C -0.061538 0.002693 0.148120 -0.045868 -0.058376 -0.051064 2 H -0.000252 -0.000055 -0.009550 0.000172 0.001598 -0.001102 3 H 0.001466 -0.000044 -0.011337 0.001614 -0.000425 -0.001010 4 S 0.402339 0.002220 0.009175 -0.000955 0.014096 0.000921 5 O -0.043474 0.235121 0.000331 -0.000037 -0.000003 -0.000002 6 O -0.039562 0.005303 -0.004339 0.000006 -0.000093 -0.000002 7 O 8.233459 0.000449 0.009243 -0.011180 -0.002092 -0.000012 8 H 0.000449 0.299470 0.000043 0.000000 0.000002 0.000000 9 S 0.009243 0.000043 13.579413 0.164143 0.412328 0.473904 10 O -0.011180 0.000000 0.164143 8.398943 -0.042460 -0.045070 11 O -0.002092 0.000002 0.412328 -0.042460 8.202149 -0.039630 12 O -0.000012 0.000000 0.473904 -0.045070 -0.039630 8.131341 13 H 0.033928 -0.000002 0.005119 0.215716 -0.000418 0.001478 13 1 C 0.000754 2 H -0.000220 3 H 0.000017 4 S -0.002524 5 O 0.000128 6 O 0.000057 7 O 0.033928 8 H -0.000002 9 S 0.005119 10 O 0.215716 11 O -0.000418 12 O 0.001478 13 H 0.276430 Mulliken atomic charges: 1 1 C -0.705680 2 H 0.276325 3 H 0.269795 4 S 1.232870 5 O -0.628441 6 O -0.478388 7 O -0.522773 8 H 0.454801 9 S 1.223408 10 O -0.635025 11 O -0.486676 12 O -0.469752 13 H 0.469537 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.159560 2 H 0.000000 3 H 0.000000 4 S 1.232870 5 O -0.173640 6 O -0.478388 7 O -0.522773 8 H 0.000000 9 S 1.223408 10 O -0.165487 11 O -0.486676 12 O -0.469752 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.335678 2 H 0.055273 3 H 0.061388 4 S 2.009742 5 O -0.807458 6 O -0.718698 7 O -0.781282 8 H 0.330520 9 S 2.017192 10 O -0.777212 11 O -0.723752 12 O -0.721877 13 H 0.391842 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.219017 2 H 0.000000 3 H 0.000000 4 S 2.009742 5 O -0.476938 6 O -0.718698 7 O -0.781282 8 H 0.000000 9 S 2.017192 10 O -0.385370 11 O -0.723752 12 O -0.721877 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1492.2884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0838 Y= 0.6535 Z= 3.2192 Tot= 5.2410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9176 YY= -69.0325 ZZ= -64.7773 XY= -1.4735 XZ= 6.5435 YZ= -4.4360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0085 YY= -2.1234 ZZ= 2.1318 XY= -1.4735 XZ= 6.5435 YZ= -4.4360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.2092 YYY= 4.0510 ZZZ= 1.8581 XYY= -3.7417 XXY= -0.2665 XXZ= 5.9788 XZZ= 5.0722 YZZ= 2.7273 YYZ= 3.3898 XYZ= -0.7111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.8327 YYYY= -280.4647 ZZZZ= -268.9768 XXXY= -7.4531 XXXZ= 76.4903 YYYX= 4.3136 YYYZ= -10.5157 ZZZX= 9.1615 ZZZY= -5.3887 XXYY= -271.7191 XXZZ= -250.3635 YYZZ= -87.3360 XXYZ= -10.5915 YYXZ= 1.8545 ZZXY= -10.6243 N-N= 7.681851916839D+02 E-N=-4.581021868861D+03 KE= 1.280806971129D+03 Exact polarizability: 73.106 -1.802 54.674 -0.537 -0.139 54.714 Approx polarizability: 99.595 -6.135 98.254 -5.220 2.675 94.236 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075748 0.000024097 -0.000625088 2 1 -0.000013509 -0.000004700 0.000162103 3 1 0.000007295 0.000012818 0.000166867 4 16 0.000324331 0.000016025 0.003491654 5 8 -0.000690633 -0.000167541 -0.001454074 6 8 0.000158111 -0.000324235 -0.001071339 7 8 -0.000069091 0.000557433 -0.001431495 8 1 0.000108947 -0.000106078 0.000622129 9 16 -0.000216336 -0.000018566 0.003464898 10 8 -0.000009429 0.000525919 -0.001179944 11 8 0.000013344 -0.000376878 -0.001516261 12 8 0.000348846 -0.000056607 -0.001273749 13 1 0.000113871 -0.000081687 0.000644299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491654 RMS 0.000984050 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= 1 Difference= 4.3916994605D-04 Isotropic polarizability= 60.88 Bohr**3. 1 2 3 1 0.731293D+02 2 -0.181629D+01 0.547344D+02 3 -0.522049D+00 -0.132426D+00 0.547762D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.2789955286D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 13 D= 5.4162789837D-04 Max difference in off-diagonal hyperpolarizabilities= 8.6542727785D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.105695D+03 K= 2 block: 1 2 1 0.233086D+01 2 0.143167D+01 -0.146986D+02 K= 3 block: 1 2 3 1 0.962951D+01 2 -0.739802D+01 0.322178D+02 3 0.785976D+01 0.385908D+01 0.336014D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.2889 -0.0043 -0.0032 -0.0019 4.8834 14.4623 Low frequencies --- 59.6416 94.0467 150.1883 Diagonal vibrational polarizability: 65.9955597 66.7370106 70.3515841 Diagonal vibrational hyperpolarizability: 200.0272928 -134.3968899 -36.1043167 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 -- 59.5894 94.0330 150.1809 Red. masses -- 7.9401 9.0593 2.1631 Frc consts -- 0.0166 0.0472 0.0287 IR Inten -- 0.4630 5.0054 58.8833 Raman Activ -- 0.0429 0.2474 1.7011 Depolar (P) -- 0.7237 0.5556 0.6678 Depolar (U) -- 0.8397 0.7143 0.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.06 0.00 -0.20 -0.11 -0.01 -0.04 -0.04 2 1 0.03 -0.33 0.09 0.02 -0.34 0.04 -0.05 -0.07 -0.01 3 1 -0.03 -0.29 -0.23 0.01 -0.29 -0.29 -0.02 -0.06 -0.08 4 16 0.02 -0.07 -0.02 0.06 0.03 -0.02 0.04 0.01 0.02 5 8 -0.16 0.24 -0.01 -0.13 -0.06 0.20 0.13 0.08 -0.11 6 8 0.28 -0.03 0.17 0.23 0.15 -0.17 0.01 -0.01 0.07 7 8 -0.09 -0.24 -0.17 0.06 0.11 0.07 0.04 0.04 0.06 8 1 0.02 0.50 -0.03 0.09 0.28 -0.07 -0.33 -0.63 0.64 9 16 -0.02 0.03 0.00 -0.06 -0.03 0.00 -0.04 -0.02 -0.02 10 8 0.08 0.10 0.21 0.11 -0.10 -0.18 -0.02 -0.01 0.00 11 8 -0.13 0.18 -0.14 -0.33 -0.18 0.11 -0.13 0.00 -0.04 12 8 0.02 -0.03 0.03 0.04 0.27 0.12 0.00 -0.01 0.03 13 1 0.02 0.09 0.12 0.19 -0.19 -0.10 -0.02 -0.01 0.00 4 5 6 A A A Frequencies -- 172.6035 246.1991 252.3044 Red. masses -- 6.8164 10.8151 6.5510 Frc consts -- 0.1196 0.3862 0.2457 IR Inten -- 21.0987 0.9093 13.4094 Raman Activ -- 0.5271 1.9774 2.1425 Depolar (P) -- 0.7351 0.6052 0.4408 Depolar (U) -- 0.8473 0.7540 0.6119 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.12 0.01 -0.04 0.05 0.02 -0.04 0.02 2 1 -0.01 0.34 -0.27 0.14 -0.08 0.09 -0.15 -0.04 0.03 3 1 0.01 0.31 0.10 -0.27 -0.07 0.02 -0.02 -0.04 0.01 4 16 0.08 0.01 -0.03 0.05 -0.12 0.08 -0.07 0.02 0.11 5 8 -0.05 -0.12 0.18 0.18 -0.09 -0.06 0.05 0.05 -0.02 6 8 0.04 -0.05 0.08 0.34 0.04 -0.08 -0.22 -0.03 0.07 7 8 0.25 -0.02 -0.11 -0.34 -0.11 0.21 -0.16 0.00 0.11 8 1 0.10 0.12 -0.06 0.18 -0.08 -0.23 0.31 0.46 -0.55 9 16 -0.04 0.00 -0.02 -0.01 0.12 -0.03 0.09 -0.02 -0.10 10 8 -0.30 0.03 -0.03 -0.39 0.06 -0.22 0.09 -0.04 -0.13 11 8 -0.15 0.08 -0.08 0.12 0.07 0.02 -0.15 0.05 -0.17 12 8 0.14 -0.15 0.17 0.03 0.07 0.02 0.31 -0.04 0.14 13 1 -0.47 0.08 -0.23 -0.36 0.15 -0.17 0.10 -0.08 -0.13 7 8 9 A A A Frequencies -- 269.8803 330.5704 406.8225 Red. masses -- 2.5967 2.3547 4.7766 Frc consts -- 0.1114 0.1516 0.4658 IR Inten -- 24.7787 11.4281 29.6690 Raman Activ -- 8.6302 0.6243 2.7793 Depolar (P) -- 0.4578 0.6290 0.5324 Depolar (U) -- 0.6281 0.7723 0.6949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 -0.01 0.18 0.02 0.03 0.04 -0.01 2 1 -0.05 0.10 -0.02 -0.03 0.49 -0.31 0.10 0.22 -0.20 3 1 0.05 0.08 0.11 0.00 0.39 0.43 -0.11 0.16 0.24 4 16 0.06 0.02 0.04 -0.01 -0.02 0.00 0.06 -0.14 0.01 5 8 0.18 -0.01 -0.04 -0.03 -0.05 0.02 -0.11 0.25 -0.05 6 8 0.02 0.01 0.03 0.11 0.05 -0.05 -0.06 -0.14 -0.18 7 8 0.03 0.00 0.01 -0.12 -0.04 0.01 0.11 0.04 0.20 8 1 0.45 0.42 -0.69 -0.16 -0.25 0.23 0.11 0.57 0.21 9 16 -0.07 -0.03 -0.01 0.00 -0.02 -0.02 0.00 0.02 -0.02 10 8 0.02 -0.01 0.05 0.12 0.00 0.04 -0.06 0.04 0.01 11 8 -0.12 -0.02 -0.02 -0.08 -0.01 -0.03 -0.03 -0.04 0.03 12 8 -0.14 -0.02 -0.08 0.02 -0.04 0.00 0.00 -0.03 -0.02 13 1 0.09 0.00 0.13 0.23 -0.01 0.17 0.20 0.19 0.35 10 11 12 A A A Frequencies -- 416.9828 444.3312 463.1440 Red. masses -- 5.4989 4.0484 7.7102 Frc consts -- 0.5633 0.4709 0.9744 IR Inten -- 20.2835 11.2573 34.2107 Raman Activ -- 4.1110 2.2121 4.3833 Depolar (P) -- 0.6459 0.7346 0.4466 Depolar (U) -- 0.7849 0.8470 0.6175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.16 0.07 0.00 0.05 0.07 -0.03 0.09 2 1 0.06 0.05 0.10 -0.05 0.19 -0.16 0.00 -0.22 0.30 3 1 0.03 0.02 0.22 0.17 0.13 0.30 0.00 -0.16 -0.17 4 16 0.01 -0.02 0.01 0.03 0.00 0.00 0.10 0.06 0.12 5 8 -0.01 0.06 -0.02 0.00 0.04 0.05 0.13 0.10 0.22 6 8 0.02 0.02 -0.11 -0.05 -0.01 -0.06 -0.20 0.09 -0.28 7 8 0.08 -0.02 0.01 -0.04 -0.04 0.01 -0.06 -0.29 -0.21 8 1 -0.02 0.04 0.11 0.00 0.03 0.16 -0.03 -0.15 0.58 9 16 -0.05 0.00 0.13 0.05 -0.12 0.01 0.02 0.05 -0.02 10 8 0.11 -0.17 -0.23 -0.09 -0.10 0.15 -0.05 0.08 -0.04 11 8 0.02 0.29 -0.10 0.00 0.04 -0.14 -0.10 -0.05 0.07 12 8 -0.12 -0.10 0.07 -0.02 0.28 -0.05 -0.01 -0.10 -0.07 13 1 -0.08 -0.59 -0.53 -0.61 -0.06 -0.46 0.06 0.12 0.09 13 14 15 A A A Frequencies -- 508.7836 535.5329 581.4286 Red. masses -- 4.7880 2.1149 4.8243 Frc consts -- 0.7303 0.3574 0.9609 IR Inten -- 44.7206 164.0801 62.8316 Raman Activ -- 3.8553 4.2728 0.5250 Depolar (P) -- 0.7071 0.7311 0.5338 Depolar (U) -- 0.8284 0.8446 0.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.01 -0.11 -0.01 0.05 0.05 -0.03 0.24 2 1 0.27 -0.02 0.01 -0.13 0.02 0.02 0.04 -0.05 0.27 3 1 0.19 -0.02 -0.05 -0.18 0.00 0.08 0.07 -0.07 0.17 4 16 0.05 0.01 -0.08 -0.06 -0.02 0.04 -0.11 0.00 0.04 5 8 -0.06 -0.03 0.04 0.01 0.01 -0.07 -0.08 -0.05 -0.12 6 8 -0.03 -0.09 0.10 0.05 0.06 -0.06 0.07 0.09 0.00 7 8 -0.14 0.09 0.08 0.10 -0.03 0.02 0.16 -0.01 -0.05 8 1 -0.02 0.04 0.11 -0.01 -0.01 -0.12 -0.15 -0.15 -0.13 9 16 0.12 0.05 0.06 0.01 0.02 -0.03 0.14 -0.01 0.03 10 8 0.02 0.05 -0.04 0.05 0.09 0.06 -0.15 -0.05 -0.05 11 8 -0.19 0.00 0.09 -0.02 -0.07 0.04 -0.16 0.04 -0.02 12 8 -0.07 -0.13 -0.18 0.04 -0.05 -0.02 0.03 0.02 -0.13 13 1 -0.46 -0.12 -0.64 -0.56 -0.13 -0.73 0.31 0.39 0.59 16 17 18 A A A Frequencies -- 724.7491 737.4755 796.1696 Red. masses -- 7.3837 5.0792 9.9040 Frc consts -- 2.2851 1.6276 3.6989 IR Inten -- 21.3953 46.3576 275.0385 Raman Activ -- 20.6690 5.4432 8.3855 Depolar (P) -- 0.0274 0.1339 0.2746 Depolar (U) -- 0.0533 0.2362 0.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 0.47 0.41 0.00 -0.16 -0.13 0.09 0.04 2 1 0.12 0.02 0.34 0.51 0.03 -0.20 -0.50 -0.15 0.31 3 1 0.33 -0.08 0.50 0.58 0.05 -0.09 -0.26 -0.05 -0.22 4 16 0.04 0.01 -0.10 -0.07 0.00 0.12 0.32 0.12 0.10 5 8 -0.03 -0.01 0.04 -0.09 -0.04 -0.11 -0.36 -0.21 -0.33 6 8 0.02 -0.08 0.03 -0.03 0.12 0.00 -0.08 0.03 -0.01 7 8 -0.03 0.10 -0.05 0.07 -0.10 0.06 -0.06 -0.10 0.07 8 1 -0.02 -0.01 0.17 -0.13 -0.09 -0.12 -0.10 0.17 0.08 9 16 -0.13 -0.06 -0.08 -0.09 -0.01 -0.03 0.01 -0.04 0.02 10 8 0.03 0.29 -0.08 0.02 0.06 -0.01 0.01 0.06 -0.01 11 8 0.04 -0.13 -0.12 0.05 -0.02 -0.02 0.01 -0.01 -0.03 12 8 0.00 0.00 0.13 -0.05 0.00 0.04 -0.02 0.01 0.03 13 1 0.03 0.15 -0.09 -0.04 -0.11 -0.12 0.01 -0.06 -0.02 19 20 21 A A A Frequencies -- 817.8081 895.8683 1119.7290 Red. masses -- 5.0617 2.2321 1.6349 Frc consts -- 1.9946 1.0555 1.2077 IR Inten -- 98.9105 50.9354 38.6066 Raman Activ -- 3.3370 3.7259 9.4494 Depolar (P) -- 0.6176 0.3240 0.7472 Depolar (U) -- 0.7636 0.4894 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.18 0.00 0.23 -0.01 -0.01 0.01 -0.01 2 1 0.29 -0.23 0.60 0.05 -0.28 0.55 -0.60 -0.02 0.03 3 1 0.02 -0.13 -0.38 0.01 -0.12 -0.72 0.77 0.01 -0.08 4 16 0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.01 0.01 0.04 5 8 -0.04 -0.02 -0.01 0.03 0.02 0.02 -0.01 0.01 -0.01 6 8 0.02 -0.04 -0.01 0.04 -0.02 -0.02 0.04 -0.10 -0.04 7 8 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 0.04 -0.03 8 1 -0.01 0.03 0.12 0.03 0.03 0.04 -0.03 -0.03 -0.02 9 16 -0.08 0.15 -0.13 0.02 -0.08 0.04 -0.03 -0.02 -0.01 10 8 0.01 -0.30 0.16 0.02 0.08 -0.02 -0.01 0.02 -0.01 11 8 0.00 -0.02 0.02 -0.01 -0.02 -0.07 0.00 0.07 0.09 12 8 0.08 -0.01 -0.02 -0.03 0.02 0.02 0.06 0.00 -0.05 13 1 -0.16 -0.25 -0.06 0.01 0.03 -0.02 0.00 -0.03 -0.01 22 23 24 A A A Frequencies -- 1136.7255 1175.1229 1176.4341 Red. masses -- 2.2371 1.7822 3.5747 Frc consts -- 1.7031 1.4500 2.9149 IR Inten -- 24.6036 188.0608 146.2397 Raman Activ -- 7.8055 6.1404 13.7915 Depolar (P) -- 0.1204 0.2027 0.1273 Depolar (U) -- 0.2150 0.3371 0.2259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 -0.02 0.03 -0.02 -0.02 2 1 0.33 0.01 -0.03 0.17 0.02 -0.05 -0.79 0.03 -0.05 3 1 -0.39 0.00 0.02 -0.17 -0.01 -0.01 0.39 0.01 -0.02 4 16 0.01 0.02 0.10 -0.02 -0.03 0.07 -0.02 -0.01 0.02 5 8 -0.03 0.05 0.02 0.02 -0.06 -0.05 0.01 0.00 0.00 6 8 0.05 -0.16 -0.06 0.02 -0.02 -0.01 0.02 -0.03 -0.02 7 8 -0.03 0.10 -0.10 -0.02 0.11 -0.12 0.00 0.02 -0.02 8 1 -0.36 -0.44 -0.58 0.40 0.49 0.68 0.04 0.05 0.08 9 16 0.02 0.00 0.01 0.01 -0.01 0.01 0.10 0.12 0.00 10 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.06 0.00 11 8 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.01 -0.14 -0.15 12 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.20 -0.03 0.17 13 1 0.01 -0.09 -0.01 0.02 -0.18 -0.01 -0.06 0.25 -0.04 25 26 27 A A A Frequencies -- 1248.5633 1261.0679 1375.2263 Red. masses -- 1.2215 1.4795 7.7025 Frc consts -- 1.1220 1.3863 8.5828 IR Inten -- 92.8519 62.9991 233.8118 Raman Activ -- 2.7188 2.1436 2.9015 Depolar (P) -- 0.7481 0.5960 0.7351 Depolar (U) -- 0.8559 0.7469 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.13 -0.01 0.00 0.04 -0.04 0.00 2 1 0.51 0.00 -0.01 0.49 0.02 -0.04 0.09 0.08 -0.13 3 1 0.33 0.02 0.00 0.62 0.03 0.00 -0.38 -0.01 0.08 4 16 0.00 0.02 0.02 0.01 0.00 0.00 -0.12 0.30 -0.04 5 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.02 6 8 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.13 -0.32 -0.09 7 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.06 -0.21 0.17 8 1 0.04 0.05 0.06 -0.02 -0.02 -0.04 0.30 0.37 0.46 9 16 0.00 -0.01 -0.01 0.01 0.04 0.03 -0.02 0.03 0.05 10 8 0.04 -0.04 -0.02 -0.04 0.03 0.01 -0.01 0.00 0.00 11 8 0.00 0.02 0.02 0.00 -0.07 -0.07 0.01 -0.05 -0.06 12 8 -0.02 -0.01 0.03 0.02 0.00 -0.02 0.05 0.00 -0.04 13 1 -0.17 0.75 -0.12 0.12 -0.57 0.09 0.09 -0.16 0.12 28 29 30 A A A Frequencies -- 1405.7389 1443.1356 3125.2657 Red. masses -- 5.7625 1.0948 1.0563 Frc consts -- 6.7092 1.3434 6.0788 IR Inten -- 194.4166 10.1043 5.7936 Raman Activ -- 7.3302 9.6068 69.5709 Depolar (P) -- 0.6210 0.7500 0.0947 Depolar (U) -- 0.7662 0.8571 0.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 0.00 0.01 -0.08 0.00 -0.01 0.07 2 1 -0.30 -0.15 0.14 0.02 -0.50 0.51 -0.01 -0.52 -0.46 3 1 -0.07 0.11 0.18 0.02 0.34 0.60 -0.03 0.65 -0.31 4 16 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.03 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 9 16 -0.14 0.08 0.22 0.01 0.00 -0.01 0.00 0.00 0.00 10 8 0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.15 -0.20 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.21 0.00 -0.19 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.15 0.74 -0.11 0.01 -0.06 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3203.4730 3529.9491 3686.0124 Red. masses -- 1.1119 1.0654 1.0661 Frc consts -- 6.7230 7.8217 8.5342 IR Inten -- 7.4949 195.9149 155.8492 Raman Activ -- 47.8496 43.5611 100.1902 Depolar (P) -- 0.7500 0.1552 0.2959 Depolar (U) -- 0.8571 0.2687 0.4567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.53 0.48 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.62 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.83 -0.55 -0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.05 0.01 -0.04 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.76 -0.12 0.63 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 175.94493 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 722.294742226.451692259.90784 X 0.99995 0.00003 0.01009 Y 0.00257 0.96620 -0.25777 Z -0.00975 0.25778 0.96615 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11991 0.03890 0.03833 Rotational constants (GHZ): 2.49862 0.81059 0.79859 Zero-point vibrational energy 202114.5 (Joules/Mol) 48.30652 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.74 135.29 216.08 248.34 354.23 (Kelvin) 363.01 388.30 475.62 585.33 599.94 639.29 666.36 732.03 770.51 836.55 1042.75 1061.06 1145.51 1176.64 1288.95 1611.04 1635.49 1690.74 1692.62 1796.40 1814.39 1978.64 2022.54 2076.35 4496.55 4609.08 5078.80 5303.34 Zero-point correction= 0.076981 (Hartree/Particle) Thermal correction to Energy= 0.086685 Thermal correction to Enthalpy= 0.087629 Thermal correction to Gibbs Free Energy= 0.041522 Sum of electronic and zero-point Energies= -1288.006116 Sum of electronic and thermal Energies= -1287.996412 Sum of electronic and thermal Enthalpies= -1287.995468 Sum of electronic and thermal Free Energies= -1288.041575 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.396 34.542 97.040 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.402 Rotational 0.889 2.981 29.676 Vibrational 52.618 28.580 25.962 Vibration 1 0.597 1.974 4.471 Vibration 2 0.603 1.953 3.574 Vibration 3 0.618 1.902 2.670 Vibration 4 0.626 1.876 2.407 Vibration 5 0.661 1.769 1.758 Vibration 6 0.664 1.759 1.714 Vibration 7 0.674 1.729 1.597 Vibration 8 0.713 1.614 1.257 Vibration 9 0.772 1.455 0.938 Vibration 10 0.780 1.433 0.902 Vibration 11 0.804 1.373 0.813 Vibration 12 0.821 1.332 0.757 Vibration 13 0.864 1.231 0.637 Vibration 14 0.891 1.171 0.575 Vibration 15 0.938 1.071 0.483 Q Log10(Q) Ln(Q) Total Bot 0.796623D-19 -19.098747 -43.976491 Total V=0 0.204237D+17 16.310135 37.555475 Vib (Bot) 0.127256D-32 -32.895323 -75.744281 Vib (Bot) 1 0.346559D+01 0.539778 1.242884 Vib (Bot) 2 0.218495D+01 0.339442 0.781594 Vib (Bot) 3 0.135009D+01 0.130364 0.300174 Vib (Bot) 4 0.116657D+01 0.066910 0.154065 Vib (Bot) 5 0.794158D+00 -0.100093 -0.230473 Vib (Bot) 6 0.772709D+00 -0.111984 -0.257853 Vib (Bot) 7 0.716145D+00 -0.144999 -0.333873 Vib (Bot) 8 0.565025D+00 -0.247932 -0.570884 Vib (Bot) 9 0.435919D+00 -0.360594 -0.830298 Vib (Bot) 10 0.422064D+00 -0.374622 -0.862598 Vib (Bot) 11 0.387715D+00 -0.411488 -0.947486 Vib (Bot) 12 0.366290D+00 -0.436175 -1.004330 Vib (Bot) 13 0.320505D+00 -0.494166 -1.137858 Vib (Bot) 14 0.297094D+00 -0.527107 -1.213708 Vib (Bot) 15 0.261707D+00 -0.582184 -1.340529 Vib (V=0) 0.326257D+03 2.513560 5.787685 Vib (V=0) 1 0.400148D+01 0.602220 1.386664 Vib (V=0) 2 0.274143D+01 0.437977 1.008480 Vib (V=0) 3 0.193971D+01 0.287736 0.662537 Vib (V=0) 4 0.176920D+01 0.247778 0.570530 Vib (V=0) 5 0.143845D+01 0.157894 0.363565 Vib (V=0) 6 0.142037D+01 0.152401 0.350917 Vib (V=0) 7 0.137342D+01 0.137803 0.317304 Vib (V=0) 8 0.125449D+01 0.098467 0.226728 Vib (V=0) 9 0.116334D+01 0.065708 0.151299 Vib (V=0) 10 0.115432D+01 0.062327 0.143514 Vib (V=0) 11 0.113271D+01 0.054119 0.124613 Vib (V=0) 12 0.111981D+01 0.049146 0.113162 Vib (V=0) 13 0.109391D+01 0.038980 0.089754 Vib (V=0) 14 0.108161D+01 0.034069 0.078446 Vib (V=0) 15 0.106435D+01 0.027084 0.062364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.917319D+08 7.962520 18.334381 Rotational 0.682426D+06 5.834056 13.433409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007074 0.000005998 0.000014164 2 1 -0.000004823 -0.000006747 -0.000003294 3 1 -0.000000978 -0.000007323 -0.000002331 4 16 0.000009675 0.000016588 -0.000005109 5 8 0.000010172 -0.000000562 -0.000008335 6 8 0.000001415 -0.000014345 0.000012132 7 8 0.000004055 0.000005227 0.000002859 8 1 0.000007707 -0.000003961 0.000005704 9 16 0.000002495 -0.000005945 -0.000013731 10 8 -0.000014441 0.000005552 -0.000001226 11 8 -0.000004972 -0.000004262 0.000004946 12 8 -0.000013939 0.000001859 -0.000002482 13 1 -0.000003439 0.000007920 -0.000003296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016588 RMS 0.000007740 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000007( 1) 0.000006( 14) 0.000014( 27) 2 H -0.000005( 2) -0.000007( 15) -0.000003( 28) 3 H -0.000001( 3) -0.000007( 16) -0.000002( 29) 4 S 0.000010( 4) 0.000017( 17) -0.000005( 30) 5 O 0.000010( 5) -0.000001( 18) -0.000008( 31) 6 O 0.000001( 6) -0.000014( 19) 0.000012( 32) 7 O 0.000004( 7) 0.000005( 20) 0.000003( 33) 8 H 0.000008( 8) -0.000004( 21) 0.000006( 34) 9 S 0.000002( 9) -0.000006( 22) -0.000014( 35) 10 O -0.000014( 10) 0.000006( 23) -0.000001( 36) 11 O -0.000005( 11) -0.000004( 24) 0.000005( 37) 12 O -0.000014( 12) 0.000002( 25) -0.000002( 38) 13 H -0.000003( 13) 0.000008( 26) -0.000003( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000016588 RMS 0.000007740 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 --- 0.00095 0.00206 0.00365 0.00726 0.01148 Eigenvalues --- 0.02222 0.02358 0.02776 0.03632 0.04113 Eigenvalues --- 0.04577 0.05207 0.06348 0.07181 0.09018 Eigenvalues --- 0.12997 0.14160 0.14913 0.19004 0.21358 Eigenvalues --- 0.23575 0.32973 0.37259 0.56725 0.58234 Eigenvalues --- 0.69729 0.88103 0.89795 0.98472 1.05118 Eigenvalues --- 1.09541 1.62159 1.69614 Angle between quadratic step and forces= 80.92 degrees. Linear search not attempted -- first point. TrRot= -0.000130 0.000069 -0.000077 0.000056 0.000037 0.000056 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.07451 0.00001 0.00000 -0.00067 -0.00074 1.07377 Y1 -0.00563 0.00001 0.00000 0.00000 0.00019 -0.00543 Z1 1.56739 0.00001 0.00000 0.00041 0.00029 1.56768 X2 0.17960 0.00000 0.00000 -0.00140 -0.00138 0.17822 Y2 -0.24154 -0.00001 0.00000 -0.00048 -0.00039 -0.24193 Z2 3.41016 0.00000 0.00000 -0.00001 -0.00009 3.41007 X3 3.10105 0.00000 0.00000 -0.00076 -0.00086 3.10018 Y3 0.32645 -0.00001 0.00000 0.00009 0.00051 0.32696 Z3 1.76493 0.00000 0.00000 0.00115 0.00096 1.76589 X4 -0.33084 0.00001 0.00000 -0.00052 -0.00095 -0.33179 Y4 2.73374 0.00002 0.00000 -0.00007 -0.00004 2.73370 Z4 0.02817 -0.00001 0.00000 0.00013 0.00006 0.02823 X5 -0.84426 0.00001 0.00000 -0.00007 -0.00060 -0.84486 Y5 4.43118 0.00000 0.00000 0.00114 0.00111 4.43230 Z5 2.56694 -0.00001 0.00000 -0.00069 -0.00073 2.56621 X6 1.49862 0.00000 0.00000 -0.00042 -0.00106 1.49756 Y6 4.07994 -0.00001 0.00000 -0.00113 -0.00089 4.07904 Z6 -1.52102 0.00001 0.00000 -0.00062 -0.00075 -1.52177 X7 -2.78147 0.00000 0.00000 -0.00093 -0.00131 -2.78278 Y7 1.94850 0.00001 0.00000 0.00000 -0.00025 1.94825 Z7 -0.98129 0.00000 0.00000 0.00116 0.00118 -0.98011 X8 -0.09990 0.00001 0.00000 0.00493 0.00420 -0.09569 Y8 6.09477 0.00000 0.00000 -0.00086 -0.00081 6.09396 Z8 2.26637 0.00001 0.00000 0.00070 0.00063 2.26700 X9 0.63322 0.00000 0.00000 0.00028 0.00047 0.63368 Y9 -2.92845 -0.00001 0.00000 0.00014 0.00028 -2.92817 Z9 -0.23692 -0.00001 0.00000 -0.00012 -0.00022 -0.23713 X10 -2.40749 -0.00001 0.00000 0.00026 0.00048 -2.40701 Y10 -3.22287 0.00001 0.00000 -0.00032 -0.00052 -3.22339 Z10 -0.10816 0.00000 0.00000 -0.00079 -0.00078 -0.10894 X11 1.45339 0.00000 0.00000 0.00077 0.00081 1.45420 Y11 -2.44418 0.00000 0.00000 0.00052 0.00075 -2.44343 Z11 -2.81580 0.00000 0.00000 0.00012 -0.00001 -2.81580 X12 1.66867 -0.00001 0.00000 0.00027 0.00074 1.66941 Y12 -4.95031 0.00000 0.00000 0.00016 0.00042 -4.94989 Z12 1.29545 0.00000 0.00000 -0.00009 -0.00022 1.29522 X13 -3.16548 0.00000 0.00000 0.00018 0.00021 -3.16527 Y13 -1.76859 0.00001 0.00000 -0.00008 -0.00037 -1.76896 Z13 -0.99471 0.00000 0.00000 -0.00036 -0.00033 -0.99503 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 21:24:18 2010.