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= 376. 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 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Dimethyl oxalate ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62999 -0.00022 0.44426 O 0.61533 -0.00002 1.65206 O 1.72474 -0.00062 -0.32359 C -0.62999 0.00007 -0.44426 O -0.61533 -0.00041 -1.65206 O -1.72473 0.00086 0.32359 C -2.97163 0.00116 -0.39481 H -3.74678 0.00191 0.3709 H -3.04795 -0.88945 -1.02405 H -3.04704 0.89125 -1.0249 C 2.97163 -0.00089 0.39481 H 3.0477 0.88946 1.02446 H 3.74678 -0.00109 -0.3709 H 3.04729 -0.89125 1.02449 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 0.629989 -0.000216 0.444262 2 8 0 0.615332 -0.000023 1.652057 3 8 0 1.724735 -0.000624 -0.323588 4 6 0 -0.629989 0.000068 -0.444262 5 8 0 -0.615333 -0.000411 -1.652057 6 8 0 -1.724735 0.000864 0.323588 7 6 0 -2.971634 0.001160 -0.394813 8 1 0 -3.746776 0.001912 0.370897 9 1 0 -3.047946 -0.889453 -1.024051 10 1 0 -3.047044 0.891253 -1.024895 11 6 0 2.971634 -0.000892 0.394813 12 1 0 3.047701 0.889455 1.024456 13 1 0 3.746776 -0.001090 -0.370898 14 1 0 3.047289 -0.891252 1.024489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207884 0.000000 3 O 1.337185 2.265822 0.000000 4 C 1.541758 2.438314 2.357814 0.000000 5 O 2.438314 3.525862 2.690863 1.207884 0.000000 6 O 2.357814 2.690863 3.509655 1.337184 2.265821 7 C 3.698072 4.129892 4.696910 2.342168 2.670734 8 H 4.377380 4.546357 5.515410 3.221622 3.728040 9 H 4.058804 4.623013 4.905013 2.640819 2.665032 10 H 4.058781 4.623142 4.904809 2.640739 2.664886 11 C 2.342168 2.670735 1.439047 3.698072 4.129892 12 H 2.640734 2.664859 2.087990 4.058761 4.623137 13 H 3.221622 3.728041 2.022595 4.377380 4.546357 14 H 2.640824 2.665060 2.087985 4.058824 4.623018 6 7 8 9 10 6 O 0.000000 7 C 1.439047 0.000000 8 H 2.022595 1.089567 0.000000 9 H 2.087985 1.093141 1.796879 0.000000 10 H 2.087989 1.093140 1.796883 1.780707 0.000000 11 C 4.696910 5.995494 6.718453 6.248045 6.247878 12 H 4.904789 6.247863 6.883298 6.672167 6.430067 13 H 5.515410 6.718453 7.530179 6.883607 6.883312 14 H 4.905033 6.248060 6.883622 6.430273 6.672196 11 12 13 14 11 C 0.000000 12 H 1.093140 0.000000 13 H 1.089567 1.796883 0.000000 14 H 1.093141 1.780707 1.796879 0.000000 Stoichiometry C4H6O4 Framework group C1[X(C4H6O4)] Deg. of freedom 36 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 -0.701650 0.319283 -0.000091 2 8 0 -0.911980 1.508714 -0.000215 3 8 0 -1.634407 -0.638853 0.000117 4 6 0 0.701650 -0.319283 -0.000057 5 8 0 0.911980 -1.508714 -0.000219 6 8 0 1.634407 0.638853 0.000124 7 6 0 2.993203 0.165005 0.000131 8 1 0 3.612335 1.061572 0.000390 9 1 0 3.184972 -0.439334 -0.890350 10 1 0 3.184823 -0.439754 0.890357 11 6 0 -2.993203 -0.165006 0.000138 12 1 0 -3.184806 0.439778 0.890351 13 1 0 -3.612335 -1.061573 0.000433 14 1 0 -3.184989 0.439309 -0.890356 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3083405 1.2347368 1.0145845 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.325925750152 0.603358177138 -0.000172009863 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 -1.325925750152 0.603358177138 -0.000172009863 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 -1.325925750152 0.603358177138 -0.000172009863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.325925750152 0.603358177138 -0.000172009863 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -1.723392826918 2.851056728248 -0.000406492829 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -1.723392826918 2.851056728248 -0.000406492829 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -1.723392826918 2.851056728248 -0.000406492829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -1.723392826918 2.851056728248 -0.000406492829 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -3.088581773758 -1.207258131770 0.000220345865 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -3.088581773758 -1.207258131770 0.000220345865 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -3.088581773758 -1.207258131770 0.000220345865 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -3.088581773758 -1.207258131770 0.000220345865 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325925851075 -0.603357992886 -0.000107327125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.325925851075 -0.603357992886 -0.000107327125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.325925851075 -0.603357992886 -0.000107327125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325925851075 -0.603357992886 -0.000107327125 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 1.723393110428 -2.851056192854 -0.000413360111 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 18 SP 3 bf 62 - 65 1.723393110428 -2.851056192854 -0.000413360111 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 19 SP 1 bf 66 - 69 1.723393110428 -2.851056192854 -0.000413360111 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 1.723393110428 -2.851056192854 -0.000413360111 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 3.088581533608 1.207257985500 0.000233578596 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 22 SP 3 bf 77 - 80 3.088581533608 1.207257985500 0.000233578596 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 23 SP 1 bf 81 - 84 3.088581533608 1.207257985500 0.000233578596 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 3.088581533608 1.207257985500 0.000233578596 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 5.656333036869 0.311814803396 0.000247152964 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 C7 Shell 26 SP 3 bf 92 - 95 5.656333036869 0.311814803396 0.000247152964 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 C7 Shell 27 SP 1 bf 96 - 99 5.656333036869 0.311814803396 0.000247152964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 5.656333036869 0.311814803396 0.000247152964 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 6.826323306782 2.006080626341 0.000736347459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 6.826323306782 2.006080626341 0.000736347459 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 6.018724927258 -0.830221252627 -1.682516977167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 6.018724927258 -0.830221252627 -1.682516977167 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 6.018443534641 -0.831014065346 1.682531609987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 6.018443534641 -0.831014065346 1.682531609987 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 112 - 112 -5.656333196720 -0.311815264329 0.000260209878 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 C11 Shell 36 SP 3 bf 113 - 116 -5.656333196720 -0.311815264329 0.000260209878 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 C11 Shell 37 SP 1 bf 117 - 120 -5.656333196720 -0.311815264329 0.000260209878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 121 - 126 -5.656333196720 -0.311815264329 0.000260209878 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -6.018411954026 0.831060301935 1.682519645179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -6.018411954026 0.831060301935 1.682519645179 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -6.826323010104 -2.006081356409 0.000817516115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -6.826323010104 -2.006081356409 0.000817516115 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -6.018756797865 0.830174293211 -1.682528868869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -6.018756797865 0.830174293211 -1.682528868869 0.1612777588D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) 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) = -456.929577475 A.U. after 14 cycles Convg = 0.2673D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 28 vectors were produced by pass 5. 7 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 52.62 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20918 -19.20918 -19.15534 -19.15534 -10.33361 Alpha occ. eigenvalues -- -10.33342 -10.25088 -10.25088 -1.13079 -1.10892 Alpha occ. eigenvalues -- -1.03892 -1.02597 -0.76587 -0.73693 -0.63775 Alpha occ. eigenvalues -- -0.57377 -0.54326 -0.50584 -0.48662 -0.48390 Alpha occ. eigenvalues -- -0.47327 -0.46007 -0.42393 -0.42310 -0.38690 Alpha occ. eigenvalues -- -0.37616 -0.36639 -0.32545 -0.32034 -0.31179 Alpha occ. eigenvalues -- -0.26821 Alpha virt. eigenvalues -- -0.05880 0.07780 0.09915 0.10690 0.10900 Alpha virt. eigenvalues -- 0.13234 0.15016 0.15375 0.16308 0.16755 Alpha virt. eigenvalues -- 0.23766 0.25761 0.29345 0.34319 0.43533 Alpha virt. eigenvalues -- 0.49789 0.49901 0.50996 0.52614 0.55679 Alpha virt. eigenvalues -- 0.56207 0.58575 0.61472 0.64873 0.65180 Alpha virt. eigenvalues -- 0.68316 0.68378 0.75531 0.81723 0.83160 Alpha virt. eigenvalues -- 0.83441 0.84146 0.84453 0.88805 0.90510 Alpha virt. eigenvalues -- 0.91422 0.92415 0.95011 0.96198 0.99397 Alpha virt. eigenvalues -- 0.99899 1.04288 1.04747 1.11587 1.12104 Alpha virt. eigenvalues -- 1.13010 1.20536 1.30213 1.30363 1.35454 Alpha virt. eigenvalues -- 1.39682 1.44454 1.48515 1.51561 1.52730 Alpha virt. eigenvalues -- 1.55836 1.61662 1.66845 1.68589 1.71248 Alpha virt. eigenvalues -- 1.79029 1.81638 1.82719 1.89475 1.92485 Alpha virt. eigenvalues -- 1.95348 1.98874 2.00770 2.01228 2.02422 Alpha virt. eigenvalues -- 2.06977 2.08571 2.09733 2.16381 2.18653 Alpha virt. eigenvalues -- 2.26036 2.28017 2.28465 2.31831 2.34704 Alpha virt. eigenvalues -- 2.45221 2.47524 2.55099 2.65222 2.72281 Alpha virt. eigenvalues -- 2.72503 2.73785 2.84987 2.87988 2.93635 Alpha virt. eigenvalues -- 2.98737 3.18427 3.26574 3.86915 4.04359 Alpha virt. eigenvalues -- 4.06139 4.08940 4.24475 4.30000 4.59649 Alpha virt. eigenvalues -- 4.79050 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20918 -19.20918 -19.15534 -19.15534 -10.33361 1 1 C 1S 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0.01808 0.00055 63 2PX 0.00001 -0.00008 -0.00013 -0.00012 0.00007 64 2PY -0.00001 -0.00001 0.00085 0.00084 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00040 -0.00186 0.01319 0.01078 -0.00430 67 3PX 0.00014 0.00043 -0.00051 -0.00018 0.00006 68 3PY -0.00003 -0.00040 0.00186 0.00147 -0.00184 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00019 -0.00604 -0.00589 0.00041 71 4YY -0.00004 0.00011 -0.00557 -0.00545 0.00009 72 4ZZ -0.00001 0.00024 -0.00600 -0.00597 0.00037 73 4XY -0.00003 0.00003 -0.00011 -0.00010 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.70402 0.69980 0.00018 0.00001 -0.00006 77 2S 0.01809 0.01813 0.00036 -0.00006 0.00004 78 2PX 0.00019 0.00011 -0.00008 -0.00002 0.00014 79 2PY -0.00065 -0.00063 0.00001 0.00001 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.01040 0.00979 -0.00261 0.00022 0.00043 82 3PX -0.00078 -0.00019 0.00097 0.00020 -0.00039 83 3PY 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30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00002 -0.00001 -0.00007 -0.10964 -0.12316 32 2S -0.00047 0.00022 -0.00005 0.24160 0.26877 33 2PX 0.00003 0.00001 0.00002 0.01321 0.00175 34 2PY -0.00002 0.00006 0.00003 0.06826 0.07531 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 36 3S 0.00156 -0.00077 0.00131 0.23275 0.27272 37 3PX 0.00046 -0.00024 0.00024 -0.00146 0.00235 38 3PY 0.00151 -0.00079 -0.00045 0.03920 0.04409 39 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 40 4XX 0.00007 -0.00037 -0.00050 0.00511 0.00373 41 4YY 0.00020 -0.00002 -0.00021 0.00447 0.00335 42 4ZZ -0.00052 0.00016 0.00006 -0.00544 -0.00776 43 4XY 0.00036 0.00013 0.00019 0.00350 0.00349 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70228 -0.00002 -0.00003 -0.09121 0.07341 47 2S 0.03463 -0.00026 -0.00003 0.17828 -0.14163 48 2PX 0.00037 -0.00010 0.00006 0.04269 -0.08560 49 2PY 0.00008 0.00007 -0.00005 -0.00772 0.00806 50 2PZ 0.00000 0.00000 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0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.13113 112 11 C 1S 0.00000 2.04990 113 2S 0.00000 -0.01275 0.31778 114 2PX 0.00000 0.00000 0.00000 0.30227 115 2PY 0.00000 0.00000 0.00000 0.00000 0.43748 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03007 0.21990 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.06165 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.10099 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 -0.00122 -0.00386 0.00000 0.00000 122 4YY 0.00000 -0.00148 0.00036 0.00000 0.00000 123 4ZZ 0.00000 -0.00151 0.00069 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00183 0.03055 0.00224 0.03050 128 2S 0.00000 -0.00077 0.01240 0.00091 0.01669 129 13 H 1S 0.00000 -0.00188 0.03148 0.03028 0.07169 130 2S 0.00000 -0.00102 0.01476 0.01527 0.04219 131 14 H 1S 0.00000 -0.00183 0.03055 0.00224 0.03045 132 2S 0.00000 -0.00077 0.01240 0.00092 0.01667 116 117 118 119 120 116 2PZ 0.44341 117 3S 0.00000 0.25033 118 3PX 0.00000 0.00000 0.04889 119 3PY 0.00000 0.00000 0.00000 0.07400 120 3PZ 0.10958 0.00000 0.00000 0.00000 0.08557 121 4XX 0.00000 -0.00494 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00137 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00269 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.06800 0.04034 0.00138 0.01744 0.04038 128 2S 0.03949 0.01869 0.00027 0.01489 0.03496 129 13 H 1S 0.00000 0.03934 0.01859 0.04151 0.00000 130 2S 0.00000 0.01983 0.01275 0.03788 0.00000 131 14 H 1S 0.06804 0.04034 0.00138 0.01742 0.04041 132 2S 0.03952 0.01869 0.00028 0.01487 0.03499 121 122 123 124 125 121 4XX 0.00299 122 4YY -0.00022 0.00089 123 4ZZ -0.00046 0.00004 0.00151 124 4XY 0.00000 0.00000 0.00000 0.00209 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00123 -0.00014 0.00300 0.00012 0.00047 128 2S -0.00253 -0.00006 0.00256 0.00004 0.00013 129 13 H 1S -0.00032 0.00296 -0.00089 0.00428 0.00000 130 2S 0.00024 0.00259 -0.00242 0.00081 0.00000 131 14 H 1S -0.00123 -0.00014 0.00300 0.00012 0.00047 132 2S -0.00253 -0.00006 0.00257 0.00004 0.00013 126 127 128 129 130 126 4YZ 0.00153 127 12 H 1S 0.00348 0.21419 128 2S 0.00075 0.10077 0.13113 129 13 H 1S 0.00000 -0.00046 -0.00655 0.21550 130 2S 0.00000 -0.00659 -0.01657 0.09881 0.11760 131 14 H 1S 0.00348 -0.00048 -0.00732 -0.00046 -0.00659 132 2S 0.00074 -0.00732 -0.02106 -0.00655 -0.01657 131 132 131 14 H 1S 0.21419 132 2S 0.10077 0.13113 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.72934 3 2PX 0.70032 4 2PY 0.72526 5 2PZ 0.52228 6 3S 0.30797 7 3PX 0.10580 8 3PY -0.01862 9 3PZ 0.28442 10 4XX 0.00233 11 4YY 0.02034 12 4ZZ -0.02899 13 4XY 0.05429 14 4XZ 0.00646 15 4YZ 0.02552 16 2 O 1S 1.99242 17 2S 0.90542 18 2PX 1.10793 19 2PY 0.92945 20 2PZ 0.83275 21 3S 1.05348 22 3PX 0.65729 23 3PY 0.43238 24 3PZ 0.54869 25 4XX -0.01486 26 4YY -0.00059 27 4ZZ -0.01031 28 4XY 0.00742 29 4XZ 0.00034 30 4YZ 0.01073 31 3 O 1S 1.99228 32 2S 0.90177 33 2PX 0.83522 34 2PY 1.02147 35 2PZ 1.06341 36 3S 0.99174 37 3PX 0.37624 38 3PY 0.56125 39 3PZ 0.66709 40 4XX 0.01354 41 4YY -0.00679 42 4ZZ -0.01305 43 4XY 0.01188 44 4XZ 0.00377 45 4YZ 0.00457 46 4 C 1S 1.99201 47 2S 0.72934 48 2PX 0.70032 49 2PY 0.72526 50 2PZ 0.52228 51 3S 0.30797 52 3PX 0.10580 53 3PY -0.01862 54 3PZ 0.28442 55 4XX 0.00233 56 4YY 0.02034 57 4ZZ -0.02899 58 4XY 0.05429 59 4XZ 0.00646 60 4YZ 0.02552 61 5 O 1S 1.99242 62 2S 0.90542 63 2PX 1.10793 64 2PY 0.92945 65 2PZ 0.83275 66 3S 1.05348 67 3PX 0.65729 68 3PY 0.43238 69 3PZ 0.54869 70 4XX -0.01486 71 4YY -0.00059 72 4ZZ -0.01031 73 4XY 0.00742 74 4XZ 0.00034 75 4YZ 0.01073 76 6 O 1S 1.99228 77 2S 0.90177 78 2PX 0.83522 79 2PY 1.02147 80 2PZ 1.06341 81 3S 0.99174 82 3PX 0.37624 83 3PY 0.56125 84 3PZ 0.66709 85 4XX 0.01354 86 4YY -0.00679 87 4ZZ -0.01305 88 4XY 0.01188 89 4XZ 0.00377 90 4YZ 0.00457 91 7 C 1S 1.99181 92 2S 0.69222 93 2PX 0.55496 94 2PY 0.75312 95 2PZ 0.76399 96 3S 0.58487 97 3PX 0.16779 98 3PY 0.31579 99 3PZ 0.34945 100 4XX 0.00528 101 4YY 0.00387 102 4ZZ 0.00669 103 4XY 0.01518 104 4XZ 0.00802 105 4YZ 0.01090 106 8 H 1S 0.53112 107 2S 0.29268 108 9 H 1S 0.52819 109 2S 0.29510 110 10 H 1S 0.52819 111 2S 0.29510 112 11 C 1S 1.99181 113 2S 0.69222 114 2PX 0.55496 115 2PY 0.75312 116 2PZ 0.76399 117 3S 0.58487 118 3PX 0.16779 119 3PY 0.31579 120 3PZ 0.34945 121 4XX 0.00528 122 4YY 0.00387 123 4ZZ 0.00669 124 4XY 0.01518 125 4XZ 0.00802 126 4YZ 0.01090 127 12 H 1S 0.52819 128 2S 0.29510 129 13 H 1S 0.53112 130 2S 0.29268 131 14 H 1S 0.52819 132 2S 0.29510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484691 0.533880 0.261077 0.313093 -0.061865 -0.081387 2 O 0.533880 8.039048 -0.077260 -0.061865 0.001659 0.003235 3 O 0.261077 -0.077260 8.201263 -0.081387 0.003235 0.001430 4 C 0.313093 -0.061865 -0.081387 4.484690 0.533880 0.261077 5 O -0.061865 0.001659 0.003235 0.533880 8.039048 -0.077260 6 O -0.081387 0.003235 0.001430 0.261077 -0.077260 8.201263 7 C 0.007006 -0.000186 -0.000074 -0.020989 0.001977 0.208649 8 H 0.000020 -0.000005 0.000000 0.004816 0.000643 -0.031974 9 H -0.000178 -0.000013 0.000001 -0.005632 0.005735 -0.030290 10 H -0.000178 -0.000013 0.000001 -0.005634 0.005738 -0.030289 11 C -0.020989 0.001977 0.208649 0.007006 -0.000186 -0.000074 12 H -0.005634 0.005739 -0.030289 -0.000178 -0.000013 0.000001 13 H 0.004816 0.000643 -0.031974 0.000020 -0.000005 0.000000 14 H -0.005633 0.005734 -0.030289 -0.000178 -0.000013 0.000001 7 8 9 10 11 12 1 C 0.007006 0.000020 -0.000178 -0.000178 -0.020989 -0.005634 2 O -0.000186 -0.000005 -0.000013 -0.000013 0.001977 0.005739 3 O -0.000074 0.000000 0.000001 0.000001 0.208649 -0.030289 4 C -0.020989 0.004816 -0.005632 -0.005634 0.007006 -0.000178 5 O 0.001977 0.000643 0.005735 0.005738 -0.000186 -0.000013 6 O 0.208649 -0.031974 -0.030290 -0.030289 -0.000074 0.000001 7 C 4.901310 0.379944 0.373158 0.373155 0.000004 0.000000 8 H 0.379944 0.530716 -0.030180 -0.030179 0.000000 0.000000 9 H 0.373158 -0.030180 0.546859 -0.036174 0.000000 0.000000 10 H 0.373155 -0.030179 -0.036174 0.546856 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.901310 0.373154 12 H 0.000000 0.000000 0.000000 0.000000 0.373154 0.546855 13 H 0.000000 0.000000 0.000000 0.000000 0.379944 -0.030179 14 H 0.000000 0.000000 0.000000 0.000000 0.373159 -0.036174 13 14 1 C 0.004816 -0.005633 2 O 0.000643 0.005734 3 O -0.031974 -0.030289 4 C 0.000020 -0.000178 5 O -0.000005 -0.000013 6 O 0.000000 0.000001 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.379944 0.373159 12 H -0.030179 -0.036174 13 H 0.530715 -0.030181 14 H -0.030181 0.546859 Mulliken atomic charges: 1 1 C 0.571281 2 O -0.452575 3 O -0.424382 4 C 0.571281 5 O -0.452575 6 O -0.424382 7 C -0.223954 8 H 0.176198 9 H 0.176715 10 H 0.176717 11 C -0.223954 12 H 0.176718 13 H 0.176198 14 H 0.176714 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571281 2 O -0.452575 3 O -0.424382 4 C 0.571281 5 O -0.452575 6 O -0.424382 7 C 0.305676 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.305676 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.010287 2 O -0.643120 3 O -0.816865 4 C 1.010288 5 O -0.643120 6 O -0.816865 7 C 0.485868 8 H 0.000500 9 H -0.018341 10 H -0.018330 11 C 0.485869 12 H -0.018330 13 H 0.000500 14 H -0.018341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.010287 2 O -0.643120 3 O -0.816865 4 C 1.010288 5 O -0.643120 6 O -0.816865 7 C 0.449698 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.449698 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8122 YY= -54.5817 ZZ= -43.2952 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4175 YY= -12.3520 ZZ= -1.0655 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0014 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0029 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0029 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1459 YYYY= -251.6030 ZZZZ= -48.7632 XXXY= 20.4269 XXXZ= -0.0004 YYYX= 14.2889 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -221.1007 XXZZ= -185.4889 YYZZ= -46.2746 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -4.8059 N-N= 3.819860485470D+02 E-N=-1.834782834832D+03 KE= 4.529456803112D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20918 29.02373 2 (A)--O -19.20918 29.02513 3 (A)--O -19.15534 29.02434 4 (A)--O -19.15534 29.02675 5 (A)--O -10.33361 15.88271 6 (A)--O -10.33342 15.88949 7 (A)--O -10.25088 15.88407 8 (A)--O -10.25088 15.88420 9 (A)--O -1.13079 2.43144 10 (A)--O -1.10892 2.56216 11 (A)--O -1.03892 2.77496 12 (A)--O -1.02597 2.87735 13 (A)--O -0.76587 1.73235 14 (A)--O -0.73693 1.67321 15 (A)--O -0.63775 1.73273 16 (A)--O -0.57377 1.90585 17 (A)--O -0.54326 1.73980 18 (A)--O -0.50584 1.40051 19 (A)--O -0.48662 2.33222 20 (A)--O -0.48390 1.36491 21 (A)--O -0.47327 2.40219 22 (A)--O -0.46007 1.68762 23 (A)--O -0.42393 1.50733 24 (A)--O -0.42310 1.30800 25 (A)--O -0.38690 1.71940 26 (A)--O -0.37616 1.96505 27 (A)--O -0.36639 2.24990 28 (A)--O -0.32545 2.36685 29 (A)--O -0.32034 2.22323 30 (A)--O -0.31179 2.31538 31 (A)--O -0.26821 2.55999 32 (A)--V -0.05880 2.20925 33 (A)--V 0.07780 2.28256 34 (A)--V 0.09915 2.00090 35 (A)--V 0.10690 1.04171 36 (A)--V 0.10900 1.34699 37 (A)--V 0.13234 2.07059 38 (A)--V 0.15016 1.06074 39 (A)--V 0.15375 1.03246 40 (A)--V 0.16308 1.02552 41 (A)--V 0.16755 1.16444 42 (A)--V 0.23766 2.85282 43 (A)--V 0.25761 2.38383 44 (A)--V 0.29345 2.70343 45 (A)--V 0.34319 2.30253 46 (A)--V 0.43533 2.25349 47 (A)--V 0.49789 1.91967 48 (A)--V 0.49901 2.52082 49 (A)--V 0.50996 2.15838 50 (A)--V 0.52614 1.71291 51 (A)--V 0.55679 1.75982 52 (A)--V 0.56207 2.32835 53 (A)--V 0.58575 2.22425 54 (A)--V 0.61472 2.76507 55 (A)--V 0.64873 2.03693 56 (A)--V 0.65180 2.00503 57 (A)--V 0.68316 3.28011 58 (A)--V 0.68378 2.55335 59 (A)--V 0.75531 2.49695 60 (A)--V 0.81723 2.79271 61 (A)--V 0.83160 2.59493 62 (A)--V 0.83441 2.60289 63 (A)--V 0.84146 2.51979 64 (A)--V 0.84453 2.48142 65 (A)--V 0.88805 2.45026 66 (A)--V 0.90510 2.56451 67 (A)--V 0.91422 3.53222 68 (A)--V 0.92415 2.61083 69 (A)--V 0.95011 2.59605 70 (A)--V 0.96198 2.88606 71 (A)--V 0.99397 3.50703 72 (A)--V 0.99899 2.64685 73 (A)--V 1.04288 2.79494 74 (A)--V 1.04747 3.42991 75 (A)--V 1.11587 3.27244 76 (A)--V 1.12104 2.72884 77 (A)--V 1.13010 2.95614 78 (A)--V 1.20536 2.56842 79 (A)--V 1.30213 3.05880 80 (A)--V 1.30363 2.44465 81 (A)--V 1.35454 2.57204 82 (A)--V 1.39682 2.63469 83 (A)--V 1.44454 3.05510 84 (A)--V 1.48515 2.62579 85 (A)--V 1.51561 2.70914 86 (A)--V 1.52730 3.08931 87 (A)--V 1.55836 3.08846 88 (A)--V 1.61662 2.94578 89 (A)--V 1.66845 2.84652 90 (A)--V 1.68589 3.18855 91 (A)--V 1.71248 2.85611 92 (A)--V 1.79029 3.06146 93 (A)--V 1.81638 2.86363 94 (A)--V 1.82719 3.04071 95 (A)--V 1.89475 3.25737 96 (A)--V 1.92485 3.20960 97 (A)--V 1.95348 3.53875 98 (A)--V 1.98874 3.96646 99 (A)--V 2.00770 3.85444 100 (A)--V 2.01228 3.70503 101 (A)--V 2.02422 3.28752 102 (A)--V 2.06977 3.83932 103 (A)--V 2.08571 3.39940 104 (A)--V 2.09733 3.41168 105 (A)--V 2.16381 3.66510 106 (A)--V 2.18653 3.81491 107 (A)--V 2.26036 3.51951 108 (A)--V 2.28017 3.73528 109 (A)--V 2.28465 3.57920 110 (A)--V 2.31831 3.66452 111 (A)--V 2.34704 3.81846 112 (A)--V 2.45221 3.74187 113 (A)--V 2.47524 3.99739 114 (A)--V 2.55099 4.29185 115 (A)--V 2.65222 3.92873 116 (A)--V 2.72281 4.02145 117 (A)--V 2.72503 4.84638 118 (A)--V 2.73785 4.79123 119 (A)--V 2.84987 4.93327 120 (A)--V 2.87988 4.98939 121 (A)--V 2.93635 4.76287 122 (A)--V 2.98737 5.11451 123 (A)--V 3.18427 5.30566 124 (A)--V 3.26574 5.06928 125 (A)--V 3.86915 10.38608 126 (A)--V 4.04359 10.29248 127 (A)--V 4.06139 10.47613 128 (A)--V 4.08940 10.88529 129 (A)--V 4.24475 10.11489 130 (A)--V 4.30000 10.65810 131 (A)--V 4.59649 10.73712 132 (A)--V 4.79050 12.78384 Total kinetic energy from orbitals= 4.529456803111D+02 Exact polarizability: 69.303 3.024 53.409 0.000 0.000 35.144 Approx polarizability: 75.059 4.483 98.749 0.000 0.000 49.169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019875 0.000010090 -0.000026715 2 8 -0.000004207 -0.000003553 0.000016503 3 8 -0.000023425 -0.000002485 -0.000005680 4 6 -0.000019731 -0.000006581 0.000026868 5 8 0.000004259 0.000001675 -0.000016808 6 8 0.000023183 0.000001203 0.000005791 7 6 -0.000005107 -0.000000203 -0.000010783 8 1 0.000007903 0.000000028 0.000002519 9 1 0.000002086 0.000000280 0.000002430 10 1 0.000001829 -0.000000068 0.000002618 11 6 0.000005093 -0.000000707 0.000010828 12 1 -0.000002045 0.000000018 -0.000002641 13 1 -0.000007877 -0.000000070 -0.000002500 14 1 -0.000001834 0.000000373 -0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026868 RMS 0.000010460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) 0.000010( 15) -0.000027( 29) 2 O -0.000004( 2) -0.000004( 16) 0.000017( 30) 3 O -0.000023( 3) -0.000002( 17) -0.000006( 31) 4 C -0.000020( 4) -0.000007( 18) 0.000027( 32) 5 O 0.000004( 5) 0.000002( 19) -0.000017( 33) 6 O 0.000023( 6) 0.000001( 20) 0.000006( 34) 7 C -0.000005( 7) 0.000000( 21) -0.000011( 35) 8 H 0.000008( 8) 0.000000( 22) 0.000003( 36) 9 H 0.000002( 9) 0.000000( 23) 0.000002( 37) 10 H 0.000002( 10) 0.000000( 24) 0.000003( 38) 11 C 0.000005( 11) -0.000001( 25) 0.000011( 39) 12 H -0.000002( 12) 0.000000( 26) -0.000003( 40) 13 H -0.000008( 13) 0.000000( 27) -0.000003( 41) 14 H -0.000002( 14) 0.000000( 28) -0.000002( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000026868 RMS 0.000010460 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929701214 A.U. after 9 cycles Convg = 0.9619D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21357 -19.20484 -19.15797 -19.15273 -10.33573 Alpha occ. eigenvalues -- -10.33129 -10.25940 -10.24238 -1.13148 -1.10829 Alpha occ. eigenvalues -- -1.03964 -1.02525 -0.76703 -0.73598 -0.63789 Alpha occ. eigenvalues -- -0.57415 -0.54276 -0.50714 -0.48755 -0.48293 Alpha occ. eigenvalues -- -0.47238 -0.46098 -0.42350 -0.42315 -0.38627 Alpha occ. eigenvalues -- -0.37824 -0.36403 -0.32555 -0.32232 -0.30975 Alpha occ. eigenvalues -- -0.26809 Alpha virt. eigenvalues -- -0.05885 0.07778 0.09531 0.10153 0.11604 Alpha virt. eigenvalues -- 0.13302 0.14339 0.15600 0.16182 0.17469 Alpha virt. eigenvalues -- 0.23739 0.25779 0.29354 0.34322 0.43518 Alpha virt. eigenvalues -- 0.49568 0.49722 0.51322 0.52544 0.55793 Alpha virt. eigenvalues -- 0.56200 0.58507 0.61542 0.64892 0.65190 Alpha virt. eigenvalues -- 0.68199 0.68474 0.75561 0.81538 0.82723 Alpha virt. eigenvalues -- 0.83331 0.84415 0.84887 0.88781 0.90309 Alpha virt. eigenvalues -- 0.91406 0.92528 0.95090 0.96221 0.99409 Alpha virt. eigenvalues -- 0.99902 1.04315 1.04734 1.11604 1.12104 Alpha virt. eigenvalues -- 1.13005 1.20538 1.30227 1.30361 1.35409 Alpha virt. eigenvalues -- 1.39720 1.44453 1.48441 1.51639 1.52700 Alpha virt. eigenvalues -- 1.55839 1.61674 1.66806 1.68639 1.71246 Alpha virt. eigenvalues -- 1.79015 1.81637 1.82733 1.89472 1.92489 Alpha virt. eigenvalues -- 1.95324 1.98729 2.00763 2.01375 2.02418 Alpha virt. eigenvalues -- 2.06995 2.08260 2.10040 2.16383 2.18641 Alpha virt. eigenvalues -- 2.25966 2.28004 2.28460 2.31900 2.34738 Alpha virt. eigenvalues -- 2.45228 2.47526 2.55095 2.65213 2.72292 Alpha virt. eigenvalues -- 2.72508 2.73773 2.84995 2.87987 2.93627 Alpha virt. eigenvalues -- 2.98747 3.18430 3.26576 3.86905 4.04355 Alpha virt. eigenvalues -- 4.06142 4.08935 4.24401 4.30084 4.59650 Alpha virt. eigenvalues -- 4.79051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.478403 0.534757 0.264447 0.312970 -0.061345 -0.080769 2 O 0.534757 8.038291 -0.077377 -0.062380 0.001659 0.003400 3 O 0.264447 -0.077377 8.200240 -0.081968 0.003070 0.001430 4 C 0.312970 -0.062380 -0.081968 4.491399 0.532924 0.257604 5 O -0.061345 0.001659 0.003070 0.532924 8.039863 -0.077145 6 O -0.080769 0.003400 0.001430 0.257604 -0.077145 8.202388 7 C 0.007142 -0.000192 -0.000076 -0.020777 0.002268 0.210678 8 H 0.000032 -0.000005 0.000000 0.004890 0.000658 -0.032461 9 H -0.000184 -0.000013 0.000000 -0.005575 0.005900 -0.030541 10 H -0.000184 -0.000013 0.000000 -0.005577 0.005903 -0.030540 11 C -0.021195 0.001686 0.206471 0.006868 -0.000180 -0.000073 12 H -0.005686 0.005580 -0.030041 -0.000173 -0.000012 0.000001 13 H 0.004743 0.000629 -0.031494 0.000008 -0.000005 0.000000 14 H -0.005684 0.005575 -0.030041 -0.000172 -0.000012 0.000001 7 8 9 10 11 12 1 C 0.007142 0.000032 -0.000184 -0.000184 -0.021195 -0.005686 2 O -0.000192 -0.000005 -0.000013 -0.000013 0.001686 0.005580 3 O -0.000076 0.000000 0.000000 0.000000 0.206471 -0.030041 4 C -0.020777 0.004890 -0.005575 -0.005577 0.006868 -0.000173 5 O 0.002268 0.000658 0.005900 0.005903 -0.000180 -0.000012 6 O 0.210678 -0.032461 -0.030541 -0.030540 -0.000073 0.000001 7 C 4.897351 0.379213 0.372580 0.372577 0.000004 0.000000 8 H 0.379213 0.539636 -0.030936 -0.030934 0.000000 0.000000 9 H 0.372580 -0.030936 0.552122 -0.036762 0.000000 0.000000 10 H 0.372577 -0.030934 -0.036762 0.552117 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.905681 0.373675 12 H 0.000000 0.000000 0.000000 0.000000 0.373675 0.541663 13 H 0.000000 0.000000 0.000000 0.000000 0.380572 -0.029434 14 H 0.000000 0.000000 0.000000 0.000000 0.373680 -0.035598 13 14 1 C 0.004743 -0.005684 2 O 0.000629 0.005575 3 O -0.031494 -0.030041 4 C 0.000008 -0.000172 5 O -0.000005 -0.000012 6 O 0.000000 0.000001 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.380572 0.373680 12 H -0.029434 -0.035598 13 H 0.521964 -0.029436 14 H -0.029436 0.541665 Mulliken atomic charges: 1 1 C 0.572552 2 O -0.451598 3 O -0.424662 4 C 0.569959 5 O -0.453547 6 O -0.423974 7 C -0.220768 8 H 0.169906 9 H 0.173409 10 H 0.173412 11 C -0.227189 12 H 0.180025 13 H 0.182452 14 H 0.180023 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.572552 2 O -0.451598 3 O -0.424662 4 C 0.569959 5 O -0.453547 6 O -0.423974 7 C 0.295958 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.315311 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.004886 2 O -0.640103 3 O -0.816490 4 C 1.015445 5 O -0.646132 6 O -0.816703 7 C 0.486893 8 H -0.005660 9 H -0.021798 10 H -0.021786 11 C 0.484445 12 H -0.014818 13 H 0.006648 14 H -0.014828 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.004886 2 O -0.640103 3 O -0.816490 4 C 1.015445 5 O -0.646132 6 O -0.816703 7 C 0.437649 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.461446 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3329 Y= -0.0145 Z= 0.0005 Tot= 0.3332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8137 YY= -54.5820 ZZ= -43.2956 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4167 YY= -12.3516 ZZ= -1.0652 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6888 YYY= -0.0577 ZZZ= -0.0014 XYY= -0.4393 XXY= -0.2860 XXZ= 0.0029 XZZ= -0.2630 YZZ= 0.0223 YYZ= 0.0029 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1930 YYYY= -251.6046 ZZZZ= -48.7644 XXXY= 20.4202 XXXZ= -0.0010 YYYX= 14.2876 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -221.1070 XXZZ= -185.4915 YYZZ= -46.2751 XXYZ= -0.0005 YYXZ= -0.0004 ZZXY= -4.8056 N-N= 3.819860485470D+02 E-N=-1.834782679450D+03 KE= 4.529457498879D+02 Exact polarizability: 69.324 3.025 53.412 0.000 0.000 35.141 Approx polarizability: 75.095 4.488 98.758 0.000 0.000 49.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002670261 -0.001197946 0.000010382 2 8 0.001308715 0.000362394 -0.000003636 3 8 0.002829016 0.000706111 -0.000002777 4 6 -0.002661079 -0.001148121 -0.000006845 5 8 0.001319376 0.000311026 0.000001764 6 8 0.002779761 0.000728532 0.000001454 7 6 -0.001634164 0.000197421 -0.000000258 8 1 0.000068318 0.000174731 0.000000084 9 1 0.000063264 -0.000130507 -0.000068709 10 1 0.000063438 -0.000130293 0.000068857 11 6 -0.001659196 0.000220698 -0.000000647 12 1 0.000062260 -0.000128388 -0.000062457 13 1 0.000068501 0.000162550 -0.000000133 14 1 0.000062052 -0.000128211 0.000062919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829016 RMS 0.001012820 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929701215 A.U. after 9 cycles Convg = 0.9619D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21357 -19.20484 -19.15797 -19.15273 -10.33573 Alpha occ. eigenvalues -- -10.33129 -10.25940 -10.24238 -1.13148 -1.10829 Alpha occ. eigenvalues -- -1.03964 -1.02525 -0.76703 -0.73598 -0.63789 Alpha occ. eigenvalues -- -0.57415 -0.54276 -0.50714 -0.48755 -0.48293 Alpha occ. eigenvalues -- -0.47238 -0.46098 -0.42350 -0.42315 -0.38627 Alpha occ. eigenvalues -- -0.37824 -0.36403 -0.32555 -0.32232 -0.30975 Alpha occ. eigenvalues -- -0.26809 Alpha virt. eigenvalues -- -0.05885 0.07778 0.09531 0.10153 0.11604 Alpha virt. eigenvalues -- 0.13302 0.14339 0.15600 0.16182 0.17469 Alpha virt. eigenvalues -- 0.23739 0.25779 0.29354 0.34322 0.43518 Alpha virt. eigenvalues -- 0.49568 0.49722 0.51322 0.52544 0.55793 Alpha virt. eigenvalues -- 0.56200 0.58507 0.61542 0.64892 0.65190 Alpha virt. eigenvalues -- 0.68199 0.68474 0.75561 0.81538 0.82723 Alpha virt. eigenvalues -- 0.83331 0.84415 0.84887 0.88781 0.90309 Alpha virt. eigenvalues -- 0.91406 0.92528 0.95090 0.96221 0.99409 Alpha virt. eigenvalues -- 0.99902 1.04315 1.04734 1.11604 1.12104 Alpha virt. eigenvalues -- 1.13005 1.20538 1.30227 1.30361 1.35409 Alpha virt. eigenvalues -- 1.39720 1.44453 1.48441 1.51639 1.52700 Alpha virt. eigenvalues -- 1.55839 1.61674 1.66806 1.68639 1.71246 Alpha virt. eigenvalues -- 1.79015 1.81637 1.82733 1.89472 1.92489 Alpha virt. eigenvalues -- 1.95324 1.98729 2.00763 2.01375 2.02418 Alpha virt. eigenvalues -- 2.06995 2.08260 2.10040 2.16383 2.18641 Alpha virt. eigenvalues -- 2.25966 2.28004 2.28460 2.31900 2.34738 Alpha virt. eigenvalues -- 2.45228 2.47526 2.55095 2.65213 2.72292 Alpha virt. eigenvalues -- 2.72508 2.73773 2.84995 2.87987 2.93627 Alpha virt. eigenvalues -- 2.98747 3.18430 3.26576 3.86905 4.04355 Alpha virt. eigenvalues -- 4.06142 4.08935 4.24401 4.30084 4.59650 Alpha virt. eigenvalues -- 4.79051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.491400 0.532924 0.257604 0.312970 -0.062380 -0.081968 2 O 0.532924 8.039863 -0.077145 -0.061345 0.001659 0.003070 3 O 0.257604 -0.077145 8.202388 -0.080769 0.003400 0.001430 4 C 0.312970 -0.061345 -0.080769 4.478403 0.534758 0.264447 5 O -0.062380 0.001659 0.003400 0.534758 8.038291 -0.077377 6 O -0.081968 0.003070 0.001430 0.264447 -0.077377 8.200240 7 C 0.006868 -0.000180 -0.000073 -0.021195 0.001686 0.206471 8 H 0.000008 -0.000005 0.000000 0.004743 0.000629 -0.031494 9 H -0.000172 -0.000012 0.000001 -0.005684 0.005576 -0.030042 10 H -0.000172 -0.000012 0.000001 -0.005686 0.005579 -0.030041 11 C -0.020777 0.002268 0.210678 0.007142 -0.000192 -0.000076 12 H -0.005577 0.005904 -0.030540 -0.000184 -0.000013 0.000000 13 H 0.004890 0.000658 -0.032461 0.000032 -0.000005 0.000000 14 H -0.005575 0.005899 -0.030540 -0.000184 -0.000013 0.000000 7 8 9 10 11 12 1 C 0.006868 0.000008 -0.000172 -0.000172 -0.020777 -0.005577 2 O -0.000180 -0.000005 -0.000012 -0.000012 0.002268 0.005904 3 O -0.000073 0.000000 0.000001 0.000001 0.210678 -0.030540 4 C -0.021195 0.004743 -0.005684 -0.005686 0.007142 -0.000184 5 O 0.001686 0.000629 0.005576 0.005579 -0.000192 -0.000013 6 O 0.206471 -0.031494 -0.030042 -0.030041 -0.000076 0.000000 7 C 4.905681 0.380572 0.373679 0.373676 0.000004 0.000000 8 H 0.380572 0.521964 -0.029436 -0.029434 0.000000 0.000000 9 H 0.373679 -0.029436 0.541664 -0.035598 0.000000 0.000000 10 H 0.373676 -0.029434 -0.035598 0.541663 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.897351 0.372576 12 H 0.000000 0.000000 0.000000 0.000000 0.372576 0.552116 13 H 0.000000 0.000000 0.000000 0.000000 0.379213 -0.030934 14 H 0.000000 0.000000 0.000000 0.000000 0.372581 -0.036762 13 14 1 C 0.004890 -0.005575 2 O 0.000658 0.005899 3 O -0.032461 -0.030540 4 C 0.000032 -0.000184 5 O -0.000005 -0.000013 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.379213 0.372581 12 H -0.030934 -0.036762 13 H 0.539636 -0.030936 14 H -0.030936 0.552123 Mulliken atomic charges: 1 1 C 0.569959 2 O -0.453547 3 O -0.423974 4 C 0.572552 5 O -0.451598 6 O -0.424662 7 C -0.227189 8 H 0.182452 9 H 0.180023 10 H 0.180024 11 C -0.220768 12 H 0.173413 13 H 0.169906 14 H 0.173408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.569959 2 O -0.453547 3 O -0.423974 4 C 0.572552 5 O -0.451598 6 O -0.424662 7 C 0.315311 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.295958 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.015445 2 O -0.646132 3 O -0.816703 4 C 1.004886 5 O -0.640103 6 O -0.816490 7 C 0.484445 8 H 0.006648 9 H -0.014828 10 H -0.014819 11 C 0.486893 12 H -0.021786 13 H -0.005660 14 H -0.021799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.015445 2 O -0.646132 3 O -0.816703 4 C 1.004886 5 O -0.640103 6 O -0.816490 7 C 0.461446 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.437649 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3329 Y= 0.0145 Z= 0.0005 Tot= 0.3332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8137 YY= -54.5820 ZZ= -43.2956 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4167 YY= -12.3516 ZZ= -1.0652 XY= 2.7216 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6888 YYY= 0.0577 ZZZ= -0.0014 XYY= 0.4393 XXY= 0.2860 XXZ= 0.0029 XZZ= 0.2630 YZZ= -0.0223 YYZ= 0.0029 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1930 YYYY= -251.6046 ZZZZ= -48.7644 XXXY= 20.4202 XXXZ= 0.0001 YYYX= 14.2876 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -221.1070 XXZZ= -185.4915 YYZZ= -46.2751 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -4.8056 N-N= 3.819860485470D+02 E-N=-1.834782679456D+03 KE= 4.529457498901D+02 Exact polarizability: 69.324 3.025 53.412 0.000 0.000 35.141 Approx polarizability: 75.095 4.488 98.758 0.000 0.000 49.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002660910 0.001148250 0.000009824 2 8 -0.001319370 -0.000311339 -0.000003482 3 8 -0.002779544 -0.000728380 -0.000002205 4 6 0.002670095 0.001198074 -0.000006342 5 8 -0.001308709 -0.000362706 0.000001596 6 8 -0.002828800 -0.000705958 0.000000967 7 6 0.001659200 -0.000220651 -0.000000145 8 1 -0.000068529 -0.000162537 -0.000000020 9 1 -0.000062299 0.000128161 0.000062820 10 1 -0.000062043 0.000128407 -0.000062548 11 6 0.001634169 -0.000197375 -0.000000766 12 1 -0.000063221 0.000130307 0.000068935 13 1 -0.000068347 -0.000174718 -0.000000008 14 1 -0.000063512 0.000130464 -0.000068624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828800 RMS 0.001012777 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929672839 A.U. after 10 cycles Convg = 0.3091D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20920 -19.20918 -19.15664 -19.15406 -10.33441 Alpha occ. eigenvalues -- -10.33262 -10.25106 -10.25072 -1.13080 -1.10893 Alpha occ. eigenvalues -- -1.03899 -1.02589 -0.76588 -0.73693 -0.63776 Alpha occ. eigenvalues -- -0.57378 -0.54327 -0.50585 -0.48679 -0.48391 Alpha occ. eigenvalues -- -0.47325 -0.45995 -0.42392 -0.42312 -0.38689 Alpha occ. eigenvalues -- -0.37617 -0.36638 -0.32549 -0.32038 -0.31174 Alpha occ. eigenvalues -- -0.26817 Alpha virt. eigenvalues -- -0.05881 0.07780 0.09915 0.10682 0.10890 Alpha virt. eigenvalues -- 0.13234 0.14946 0.15461 0.16275 0.16787 Alpha virt. eigenvalues -- 0.23763 0.25761 0.29344 0.34319 0.43533 Alpha virt. eigenvalues -- 0.49788 0.49900 0.50996 0.52611 0.55681 Alpha virt. eigenvalues -- 0.56205 0.58576 0.61470 0.64873 0.65178 Alpha virt. eigenvalues -- 0.68272 0.68424 0.75529 0.81720 0.83152 Alpha virt. eigenvalues -- 0.83404 0.84181 0.84460 0.88802 0.90505 Alpha virt. eigenvalues -- 0.91419 0.92420 0.95012 0.96204 0.99395 Alpha virt. eigenvalues -- 0.99900 1.04286 1.04748 1.11591 1.12101 Alpha virt. eigenvalues -- 1.13015 1.20535 1.30214 1.30362 1.35453 Alpha virt. eigenvalues -- 1.39682 1.44454 1.48514 1.51561 1.52730 Alpha virt. eigenvalues -- 1.55835 1.61661 1.66843 1.68590 1.71245 Alpha virt. eigenvalues -- 1.79024 1.81639 1.82723 1.89475 1.92486 Alpha virt. eigenvalues -- 1.95347 1.98873 2.00769 2.01229 2.02423 Alpha virt. eigenvalues -- 2.06976 2.08571 2.09732 2.16380 2.18653 Alpha virt. eigenvalues -- 2.26036 2.28016 2.28464 2.31831 2.34704 Alpha virt. eigenvalues -- 2.45221 2.47523 2.55099 2.65220 2.72283 Alpha virt. eigenvalues -- 2.72502 2.73785 2.84986 2.87985 2.93631 Alpha virt. eigenvalues -- 2.98744 3.18427 3.26574 3.86913 4.04358 Alpha virt. eigenvalues -- 4.06139 4.08940 4.24474 4.29999 4.59649 Alpha virt. eigenvalues -- 4.79051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484073 0.532566 0.263654 0.313071 -0.061814 -0.081887 2 O 0.532566 8.048595 -0.077282 -0.061912 0.001659 0.003320 3 O 0.263654 -0.077282 8.192838 -0.080894 0.003151 0.001430 4 C 0.313071 -0.061912 -0.080894 4.485499 0.535096 0.258476 5 O -0.061814 0.001659 0.003151 0.535096 8.029572 -0.077233 6 O -0.081887 0.003320 0.001430 0.258476 -0.077233 8.209708 7 C 0.007018 -0.000188 -0.000074 -0.020975 0.002157 0.208177 8 H 0.000016 -0.000005 0.000000 0.004842 0.000651 -0.032459 9 H -0.000164 -0.000013 0.000001 -0.005385 0.005652 -0.030261 10 H -0.000164 -0.000013 0.000001 -0.005387 0.005655 -0.030260 11 C -0.020995 0.001796 0.209112 0.006995 -0.000183 -0.000075 12 H -0.005885 0.005823 -0.030316 -0.000192 -0.000013 0.000001 13 H 0.004790 0.000636 -0.031491 0.000023 -0.000005 0.000000 14 H -0.005883 0.005818 -0.030316 -0.000192 -0.000013 0.000001 7 8 9 10 11 12 1 C 0.007018 0.000016 -0.000164 -0.000164 -0.020995 -0.005885 2 O -0.000188 -0.000005 -0.000013 -0.000013 0.001796 0.005823 3 O -0.000074 0.000000 0.000001 0.000001 0.209112 -0.030316 4 C -0.020975 0.004842 -0.005385 -0.005387 0.006995 -0.000192 5 O 0.002157 0.000651 0.005652 0.005655 -0.000183 -0.000013 6 O 0.208177 -0.032459 -0.030261 -0.030260 -0.000075 0.000001 7 C 4.901784 0.378370 0.374116 0.374113 0.000004 0.000000 8 H 0.378370 0.540809 -0.030525 -0.030523 0.000000 0.000000 9 H 0.374116 -0.030525 0.540967 -0.035244 0.000000 0.000000 10 H 0.374113 -0.030523 -0.035244 0.540959 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.900999 0.372160 12 H 0.000000 0.000000 0.000000 0.000000 0.372160 0.552802 13 H 0.000000 0.000000 0.000000 0.000000 0.381381 -0.029832 14 H 0.000000 0.000000 0.000000 0.000000 0.372165 -0.037115 13 14 1 C 0.004790 -0.005883 2 O 0.000636 0.005818 3 O -0.031491 -0.030316 4 C 0.000023 -0.000192 5 O -0.000005 -0.000013 6 O 0.000000 0.000001 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.381381 0.372165 12 H -0.029832 -0.037115 13 H 0.520804 -0.029834 14 H -0.029834 0.552801 Mulliken atomic charges: 1 1 C 0.571603 2 O -0.460801 3 O -0.419813 4 C 0.570937 5 O -0.444333 6 O -0.428938 7 C -0.224502 8 H 0.168825 9 H 0.180858 10 H 0.180863 11 C -0.223360 12 H 0.172568 13 H 0.183526 14 H 0.172568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571603 2 O -0.460801 3 O -0.419813 4 C 0.570937 5 O -0.444333 6 O -0.428938 7 C 0.306044 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.305301 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.013576 2 O -0.653981 3 O -0.812240 4 C 1.006984 5 O -0.632297 6 O -0.821398 7 C 0.485366 8 H -0.005721 9 H -0.015019 10 H -0.015006 11 C 0.486282 12 H -0.021618 13 H 0.006698 14 H -0.021626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.013576 2 O -0.653981 3 O -0.812240 4 C 1.006984 5 O -0.632297 6 O -0.821398 7 C 0.449619 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.449737 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0145 Y= -0.2565 Z= 0.0005 Tot= 0.2570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8132 YY= -54.5821 ZZ= -43.2954 XY= 2.7211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4170 YY= -12.3518 ZZ= -1.0652 XY= 2.7211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6361 YYY= -0.7853 ZZZ= -0.0014 XYY= -0.0299 XXY= -1.3605 XXZ= 0.0029 XZZ= 0.1112 YZZ= -0.1298 YYZ= 0.0029 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1744 YYYY= -251.6057 ZZZZ= -48.7640 XXXY= 20.4173 XXXZ= -0.0009 YYYX= 14.2866 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -221.1069 XXZZ= -185.4910 YYZZ= -46.2749 XXYZ= -0.0007 YYXZ= -0.0004 ZZXY= -4.8060 N-N= 3.819860485470D+02 E-N=-1.834782686316D+03 KE= 4.529456571231D+02 Exact polarizability: 69.298 3.024 53.410 0.000 0.000 35.140 Approx polarizability: 75.061 4.482 98.750 0.000 0.001 49.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343865 -0.002504623 0.000010421 2 8 -0.000329691 0.001749426 -0.000003689 3 8 0.000585295 0.001318278 -0.000002672 4 6 -0.000326129 -0.002427201 -0.000006916 5 8 -0.000327727 0.001674898 0.000001843 6 8 0.000541570 0.001336239 0.000001365 7 6 -0.000070573 -0.000550855 -0.000000227 8 1 0.000085941 0.000093663 0.000000100 9 1 0.000040056 -0.000060586 0.000116392 10 1 0.000040307 -0.000060251 -0.000116230 11 6 -0.000078416 -0.000525778 -0.000000688 12 1 0.000043380 -0.000057958 0.000118966 13 1 0.000096758 0.000072659 -0.000000146 14 1 0.000043094 -0.000057911 -0.000118519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504623 RMS 0.000745277 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929672839 A.U. after 10 cycles Convg = 0.3091D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20920 -19.20918 -19.15664 -19.15406 -10.33441 Alpha occ. eigenvalues -- -10.33262 -10.25106 -10.25072 -1.13080 -1.10893 Alpha occ. eigenvalues -- -1.03899 -1.02589 -0.76588 -0.73693 -0.63776 Alpha occ. eigenvalues -- -0.57378 -0.54327 -0.50585 -0.48679 -0.48391 Alpha occ. eigenvalues -- -0.47325 -0.45995 -0.42392 -0.42312 -0.38689 Alpha occ. eigenvalues -- -0.37617 -0.36638 -0.32549 -0.32038 -0.31174 Alpha occ. eigenvalues -- -0.26817 Alpha virt. eigenvalues -- -0.05881 0.07780 0.09915 0.10682 0.10890 Alpha virt. eigenvalues -- 0.13234 0.14946 0.15461 0.16275 0.16787 Alpha virt. eigenvalues -- 0.23763 0.25761 0.29344 0.34319 0.43533 Alpha virt. eigenvalues -- 0.49788 0.49900 0.50996 0.52611 0.55681 Alpha virt. eigenvalues -- 0.56205 0.58576 0.61470 0.64873 0.65178 Alpha virt. eigenvalues -- 0.68272 0.68424 0.75529 0.81720 0.83152 Alpha virt. eigenvalues -- 0.83404 0.84181 0.84460 0.88802 0.90505 Alpha virt. eigenvalues -- 0.91419 0.92420 0.95012 0.96204 0.99395 Alpha virt. eigenvalues -- 0.99900 1.04286 1.04748 1.11591 1.12101 Alpha virt. eigenvalues -- 1.13015 1.20535 1.30214 1.30362 1.35453 Alpha virt. eigenvalues -- 1.39682 1.44454 1.48514 1.51561 1.52730 Alpha virt. eigenvalues -- 1.55835 1.61661 1.66843 1.68590 1.71245 Alpha virt. eigenvalues -- 1.79024 1.81639 1.82723 1.89475 1.92486 Alpha virt. eigenvalues -- 1.95347 1.98873 2.00769 2.01229 2.02423 Alpha virt. eigenvalues -- 2.06976 2.08571 2.09732 2.16380 2.18653 Alpha virt. eigenvalues -- 2.26036 2.28016 2.28464 2.31831 2.34704 Alpha virt. eigenvalues -- 2.45221 2.47523 2.55099 2.65220 2.72283 Alpha virt. eigenvalues -- 2.72502 2.73785 2.84986 2.87985 2.93631 Alpha virt. eigenvalues -- 2.98744 3.18427 3.26574 3.86913 4.04358 Alpha virt. eigenvalues -- 4.06139 4.08940 4.24474 4.29999 4.59649 Alpha virt. eigenvalues -- 4.79051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.485499 0.535096 0.258475 0.313071 -0.061912 -0.080894 2 O 0.535096 8.029572 -0.077233 -0.061814 0.001659 0.003151 3 O 0.258475 -0.077233 8.209708 -0.081887 0.003320 0.001430 4 C 0.313071 -0.061814 -0.081887 4.484072 0.532566 0.263655 5 O -0.061912 0.001659 0.003320 0.532566 8.048595 -0.077282 6 O -0.080894 0.003151 0.001430 0.263655 -0.077282 8.192838 7 C 0.006995 -0.000183 -0.000075 -0.020995 0.001796 0.209112 8 H 0.000023 -0.000005 0.000000 0.004790 0.000636 -0.031491 9 H -0.000192 -0.000013 0.000001 -0.005883 0.005819 -0.030317 10 H -0.000192 -0.000013 0.000001 -0.005885 0.005822 -0.030316 11 C -0.020975 0.002157 0.208177 0.007018 -0.000188 -0.000074 12 H -0.005387 0.005656 -0.030261 -0.000164 -0.000013 0.000001 13 H 0.004842 0.000651 -0.032459 0.000016 -0.000005 0.000000 14 H -0.005385 0.005651 -0.030261 -0.000164 -0.000013 0.000001 7 8 9 10 11 12 1 C 0.006995 0.000023 -0.000192 -0.000192 -0.020975 -0.005387 2 O -0.000183 -0.000005 -0.000013 -0.000013 0.002157 0.005656 3 O -0.000075 0.000000 0.000001 0.000001 0.208177 -0.030261 4 C -0.020995 0.004790 -0.005883 -0.005885 0.007018 -0.000164 5 O 0.001796 0.000636 0.005819 0.005822 -0.000188 -0.000013 6 O 0.209112 -0.031491 -0.030317 -0.030316 -0.000074 0.000001 7 C 4.900999 0.381381 0.372165 0.372161 0.000004 0.000000 8 H 0.381381 0.520804 -0.029834 -0.029832 0.000000 0.000000 9 H 0.372165 -0.029834 0.552801 -0.037115 0.000000 0.000000 10 H 0.372161 -0.029832 -0.037115 0.552803 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.901784 0.374112 12 H 0.000000 0.000000 0.000000 0.000000 0.374112 0.540959 13 H 0.000000 0.000000 0.000000 0.000000 0.378370 -0.030523 14 H 0.000000 0.000000 0.000000 0.000000 0.374116 -0.035244 13 14 1 C 0.004842 -0.005385 2 O 0.000651 0.005651 3 O -0.032459 -0.030261 4 C 0.000016 -0.000164 5 O -0.000005 -0.000013 6 O 0.000000 0.000001 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.378370 0.374116 12 H -0.030523 -0.035244 13 H 0.540809 -0.030525 14 H -0.030525 0.540968 Mulliken atomic charges: 1 1 C 0.570937 2 O -0.444333 3 O -0.428938 4 C 0.571603 5 O -0.460801 6 O -0.419813 7 C -0.223360 8 H 0.183526 9 H 0.172568 10 H 0.172567 11 C -0.224501 12 H 0.180864 13 H 0.168825 14 H 0.180857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.570937 2 O -0.444333 3 O -0.428938 4 C 0.571603 5 O -0.460801 6 O -0.419813 7 C 0.305301 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.306044 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.006984 2 O -0.632297 3 O -0.821398 4 C 1.013576 5 O -0.653981 6 O -0.812240 7 C 0.486282 8 H 0.006698 9 H -0.021626 10 H -0.021618 11 C 0.485366 12 H -0.015006 13 H -0.005721 14 H -0.015020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.006984 2 O -0.632297 3 O -0.821398 4 C 1.013576 5 O -0.653981 6 O -0.812240 7 C 0.449737 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.449619 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= 0.2565 Z= 0.0005 Tot= 0.2569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8132 YY= -54.5821 ZZ= -43.2954 XY= 2.7211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4170 YY= -12.3518 ZZ= -1.0652 XY= 2.7211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6361 YYY= 0.7853 ZZZ= -0.0014 XYY= 0.0299 XXY= 1.3605 XXZ= 0.0029 XZZ= -0.1112 YZZ= 0.1298 YYZ= 0.0029 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1744 YYYY= -251.6057 ZZZZ= -48.7640 XXXY= 20.4173 XXXZ= 0.0000 YYYX= 14.2866 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -221.1069 XXZZ= -185.4910 YYZZ= -46.2749 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= -4.8060 N-N= 3.819860485470D+02 E-N=-1.834782686315D+03 KE= 4.529456571224D+02 Exact polarizability: 69.298 3.024 53.410 0.000 0.000 35.140 Approx polarizability: 75.061 4.482 98.750 0.000 0.000 49.169 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325962 0.002427330 0.000009790 2 8 0.000327733 -0.001675210 -0.000003431 3 8 -0.000541353 -0.001336086 -0.000002312 4 6 0.000343696 0.002504752 -0.000006272 5 8 0.000329697 -0.001749738 0.000001516 6 8 -0.000585078 -0.001318125 0.000001056 7 6 0.000078420 0.000525825 -0.000000185 8 1 -0.000096786 -0.000072646 -0.000000035 9 1 -0.000043346 0.000057860 -0.000118613 10 1 -0.000043159 0.000057981 0.000118880 11 6 0.000070578 0.000550902 -0.000000736 12 1 -0.000040094 0.000060263 -0.000116147 13 1 -0.000085969 -0.000093650 0.000000006 14 1 -0.000040300 0.000060545 0.000116483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504752 RMS 0.000745309 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929639822 A.U. after 8 cycles Convg = 0.5917D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20919 -19.20919 -19.15535 -19.15535 -10.33361 Alpha occ. eigenvalues -- -10.33343 -10.25089 -10.25089 -1.13079 -1.10893 Alpha occ. eigenvalues -- -1.03892 -1.02598 -0.76588 -0.73693 -0.63776 Alpha occ. eigenvalues -- -0.57378 -0.54327 -0.50585 -0.48663 -0.48390 Alpha occ. eigenvalues -- -0.47327 -0.46008 -0.42394 -0.42309 -0.38691 Alpha occ. eigenvalues -- -0.37616 -0.36639 -0.32546 -0.32034 -0.31179 Alpha occ. eigenvalues -- -0.26821 Alpha virt. eigenvalues -- -0.05881 0.07777 0.09915 0.10683 0.10894 Alpha virt. eigenvalues -- 0.13228 0.15007 0.15364 0.16331 0.16770 Alpha virt. eigenvalues -- 0.23766 0.25760 0.29344 0.34318 0.43531 Alpha virt. eigenvalues -- 0.49777 0.49912 0.50994 0.52614 0.55679 Alpha virt. eigenvalues -- 0.56206 0.58576 0.61472 0.64872 0.65180 Alpha virt. eigenvalues -- 0.68317 0.68380 0.75530 0.81722 0.83157 Alpha virt. eigenvalues -- 0.83441 0.84143 0.84451 0.88805 0.90515 Alpha virt. eigenvalues -- 0.91422 0.92417 0.95011 0.96197 0.99398 Alpha virt. eigenvalues -- 0.99899 1.04287 1.04748 1.11586 1.12103 Alpha virt. eigenvalues -- 1.13010 1.20536 1.30213 1.30362 1.35453 Alpha virt. eigenvalues -- 1.39682 1.44453 1.48514 1.51561 1.52730 Alpha virt. eigenvalues -- 1.55835 1.61662 1.66844 1.68588 1.71248 Alpha virt. eigenvalues -- 1.79029 1.81638 1.82719 1.89475 1.92485 Alpha virt. eigenvalues -- 1.95348 1.98873 2.00769 2.01228 2.02422 Alpha virt. eigenvalues -- 2.06976 2.08571 2.09732 2.16380 2.18653 Alpha virt. eigenvalues -- 2.26036 2.28016 2.28464 2.31831 2.34704 Alpha virt. eigenvalues -- 2.45221 2.47523 2.55099 2.65221 2.72281 Alpha virt. eigenvalues -- 2.72502 2.73784 2.84987 2.87988 2.93635 Alpha virt. eigenvalues -- 2.98737 3.18427 3.26573 3.86914 4.04359 Alpha virt. eigenvalues -- 4.06139 4.08939 4.24474 4.29999 4.59649 Alpha virt. eigenvalues -- 4.79050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484795 0.533829 0.261052 0.313066 -0.061862 -0.081383 2 O 0.533829 8.039083 -0.077259 -0.061862 0.001659 0.003235 3 O 0.261052 -0.077259 8.201279 -0.081383 0.003235 0.001430 4 C 0.313066 -0.061862 -0.081383 4.484796 0.533829 0.261052 5 O -0.061862 0.001659 0.003235 0.533829 8.039083 -0.077259 6 O -0.081383 0.003235 0.001430 0.261052 -0.077259 8.201279 7 C 0.007006 -0.000186 -0.000074 -0.020989 0.001978 0.208651 8 H 0.000020 -0.000005 0.000000 0.004816 0.000643 -0.031974 9 H -0.000185 -0.000012 0.000000 -0.005536 0.005675 -0.029900 10 H -0.000171 -0.000013 0.000001 -0.005731 0.005798 -0.030682 11 C -0.020989 0.001978 0.208651 0.007006 -0.000186 -0.000074 12 H -0.005731 0.005799 -0.030683 -0.000171 -0.000013 0.000001 13 H 0.004816 0.000643 -0.031974 0.000020 -0.000005 0.000000 14 H -0.005536 0.005674 -0.029899 -0.000185 -0.000012 0.000000 7 8 9 10 11 12 1 C 0.007006 0.000020 -0.000185 -0.000171 -0.020989 -0.005731 2 O -0.000186 -0.000005 -0.000012 -0.000013 0.001978 0.005799 3 O -0.000074 0.000000 0.000000 0.000001 0.208651 -0.030683 4 C -0.020989 0.004816 -0.005536 -0.005731 0.007006 -0.000171 5 O 0.001978 0.000643 0.005675 0.005798 -0.000186 -0.000013 6 O 0.208651 -0.031974 -0.029900 -0.030682 -0.000074 0.000001 7 C 4.901413 0.379953 0.374876 0.371304 0.000004 0.000000 8 H 0.379953 0.530711 -0.029338 -0.031030 0.000000 0.000000 9 H 0.374876 -0.029338 0.536757 -0.036170 0.000000 0.000000 10 H 0.371304 -0.031030 -0.036170 0.557128 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.901413 0.371303 12 H 0.000000 0.000000 0.000000 0.000000 0.371303 0.557128 13 H 0.000000 0.000000 0.000000 0.000000 0.379953 -0.031030 14 H 0.000000 0.000000 0.000000 0.000000 0.374876 -0.036170 13 14 1 C 0.004816 -0.005536 2 O 0.000643 0.005674 3 O -0.031974 -0.029899 4 C 0.000020 -0.000185 5 O -0.000005 -0.000012 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.379953 0.374876 12 H -0.031030 -0.036170 13 H 0.530712 -0.029339 14 H -0.029339 0.536757 Mulliken atomic charges: 1 1 C 0.571273 2 O -0.452565 3 O -0.424377 4 C 0.571272 5 O -0.452564 6 O -0.424376 7 C -0.223935 8 H 0.176204 9 H 0.183834 10 H 0.169566 11 C -0.223935 12 H 0.169567 13 H 0.176204 14 H 0.183833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571273 2 O -0.452565 3 O -0.424377 4 C 0.571272 5 O -0.452564 6 O -0.424376 7 C 0.305669 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.305669 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.010301 2 O -0.643144 3 O -0.816830 4 C 1.010301 5 O -0.643144 6 O -0.816830 7 C 0.485820 8 H 0.000517 9 H -0.012419 10 H -0.024245 11 C 0.485820 12 H -0.024244 13 H 0.000517 14 H -0.012419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.010301 2 O -0.643144 3 O -0.816830 4 C 1.010301 5 O -0.643144 6 O -0.816830 7 C 0.449673 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.449673 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1683 Tot= 0.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8129 YY= -54.5817 ZZ= -43.2958 XY= 2.7223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4172 YY= -12.3515 ZZ= -1.0657 XY= 2.7223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2930 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1637 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1530 XYZ= 0.1151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1602 YYYY= -251.6028 ZZZZ= -48.7658 XXXY= 20.4357 XXXZ= -0.0005 YYYX= 14.2900 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -221.1026 XXZZ= -185.4951 YYZZ= -46.2751 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -4.8047 N-N= 3.819860485470D+02 E-N=-1.834782621530D+03 KE= 4.529456455126D+02 Exact polarizability: 69.298 3.024 53.410 0.000 0.000 35.140 Approx polarizability: 75.059 4.482 98.750 0.000 0.000 49.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014446 -0.000029144 -0.000585902 2 8 0.000000946 0.000017591 0.000616233 3 8 0.000022255 -0.000001203 0.000496433 4 6 0.000014273 0.000029324 -0.000602601 5 8 -0.000000931 -0.000017947 0.000621473 6 8 -0.000022052 0.000001353 0.000500135 7 6 0.000003980 -0.000002842 -0.000568961 8 1 -0.000007838 0.000001254 -0.000154404 9 1 0.000028349 0.000135006 0.000091744 10 1 -0.000030989 -0.000137101 0.000108951 11 6 -0.000003969 0.000002891 -0.000569467 12 1 0.000031210 0.000137121 0.000109028 13 1 0.000007807 -0.000001252 -0.000154507 14 1 -0.000028593 -0.000135049 0.000091845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621473 RMS 0.000257591 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 381.9860485470 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 381.9860485470 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) = -456.929640614 A.U. after 8 cycles Convg = 0.6156D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 132 NOA= 31 NOB= 31 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20919 -19.20919 -19.15535 -19.15535 -10.33361 Alpha occ. eigenvalues -- -10.33343 -10.25089 -10.25089 -1.13079 -1.10893 Alpha occ. eigenvalues -- -1.03892 -1.02598 -0.76588 -0.73693 -0.63776 Alpha occ. eigenvalues -- -0.57378 -0.54327 -0.50585 -0.48663 -0.48390 Alpha occ. eigenvalues -- -0.47327 -0.46007 -0.42394 -0.42309 -0.38691 Alpha occ. eigenvalues -- -0.37616 -0.36639 -0.32546 -0.32034 -0.31179 Alpha occ. eigenvalues -- -0.26821 Alpha virt. eigenvalues -- -0.05881 0.07777 0.09915 0.10683 0.10894 Alpha virt. eigenvalues -- 0.13228 0.15007 0.15364 0.16331 0.16770 Alpha virt. eigenvalues -- 0.23766 0.25760 0.29344 0.34318 0.43531 Alpha virt. eigenvalues -- 0.49777 0.49912 0.50994 0.52614 0.55679 Alpha virt. eigenvalues -- 0.56206 0.58576 0.61472 0.64872 0.65180 Alpha virt. eigenvalues -- 0.68316 0.68380 0.75530 0.81722 0.83157 Alpha virt. eigenvalues -- 0.83441 0.84143 0.84451 0.88805 0.90515 Alpha virt. eigenvalues -- 0.91422 0.92417 0.95011 0.96197 0.99398 Alpha virt. eigenvalues -- 0.99899 1.04287 1.04749 1.11587 1.12103 Alpha virt. eigenvalues -- 1.13010 1.20536 1.30213 1.30362 1.35453 Alpha virt. eigenvalues -- 1.39682 1.44453 1.48514 1.51561 1.52730 Alpha virt. eigenvalues -- 1.55835 1.61662 1.66844 1.68588 1.71248 Alpha virt. eigenvalues -- 1.79029 1.81638 1.82718 1.89475 1.92485 Alpha virt. eigenvalues -- 1.95348 1.98873 2.00769 2.01228 2.02422 Alpha virt. eigenvalues -- 2.06976 2.08571 2.09732 2.16380 2.18653 Alpha virt. eigenvalues -- 2.26036 2.28016 2.28464 2.31831 2.34704 Alpha virt. eigenvalues -- 2.45221 2.47523 2.55099 2.65221 2.72281 Alpha virt. eigenvalues -- 2.72502 2.73784 2.84987 2.87987 2.93635 Alpha virt. eigenvalues -- 2.98737 3.18427 3.26573 3.86914 4.04359 Alpha virt. eigenvalues -- 4.06139 4.08939 4.24474 4.29999 4.59649 Alpha virt. eigenvalues -- 4.79050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.484796 0.533828 0.261054 0.313066 -0.061862 -0.081383 2 O 0.533828 8.039086 -0.077259 -0.061862 0.001659 0.003235 3 O 0.261054 -0.077259 8.201276 -0.081383 0.003235 0.001430 4 C 0.313066 -0.061862 -0.081383 4.484794 0.533828 0.261054 5 O -0.061862 0.001659 0.003235 0.533828 8.039086 -0.077259 6 O -0.081383 0.003235 0.001430 0.261054 -0.077259 8.201276 7 C 0.007006 -0.000186 -0.000074 -0.020989 0.001978 0.208651 8 H 0.000020 -0.000005 0.000000 0.004816 0.000643 -0.031974 9 H -0.000170 -0.000013 0.000001 -0.005729 0.005795 -0.030683 10 H -0.000185 -0.000012 0.000000 -0.005538 0.005678 -0.029898 11 C -0.020989 0.001978 0.208651 0.007006 -0.000186 -0.000074 12 H -0.005538 0.005679 -0.029899 -0.000186 -0.000012 0.000000 13 H 0.004816 0.000643 -0.031974 0.000020 -0.000005 0.000000 14 H -0.005729 0.005794 -0.030683 -0.000170 -0.000013 0.000001 7 8 9 10 11 12 1 C 0.007006 0.000020 -0.000170 -0.000185 -0.020989 -0.005538 2 O -0.000186 -0.000005 -0.000013 -0.000012 0.001978 0.005679 3 O -0.000074 0.000000 0.000001 0.000000 0.208651 -0.029899 4 C -0.020989 0.004816 -0.005729 -0.005538 0.007006 -0.000186 5 O 0.001978 0.000643 0.005795 0.005678 -0.000186 -0.000012 6 O 0.208651 -0.031974 -0.030683 -0.029898 -0.000074 0.000000 7 C 4.901413 0.379954 0.371307 0.374872 0.000004 0.000000 8 H 0.379954 0.530705 -0.031032 -0.029336 0.000000 0.000000 9 H 0.371307 -0.031032 0.557134 -0.036171 0.000000 0.000000 10 H 0.374872 -0.029336 -0.036171 0.536756 0.000000 0.000000 11 C 0.000004 0.000000 0.000000 0.000000 4.901413 0.374872 12 H 0.000000 0.000000 0.000000 0.000000 0.374872 0.536756 13 H 0.000000 0.000000 0.000000 0.000000 0.379954 -0.029336 14 H 0.000000 0.000000 0.000000 0.000000 0.371307 -0.036171 13 14 1 C 0.004816 -0.005729 2 O 0.000643 0.005794 3 O -0.031974 -0.030683 4 C 0.000020 -0.000170 5 O -0.000005 -0.000013 6 O 0.000000 0.000001 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.379954 0.371307 12 H -0.029336 -0.036171 13 H 0.530705 -0.031032 14 H -0.031032 0.557134 Mulliken atomic charges: 1 1 C 0.571272 2 O -0.452567 3 O -0.424375 4 C 0.571273 5 O -0.452567 6 O -0.424375 7 C -0.223935 8 H 0.176209 9 H 0.169562 10 H 0.183834 11 C -0.223935 12 H 0.183835 13 H 0.176209 14 H 0.169561 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571272 2 O -0.452567 3 O -0.424375 4 C 0.571273 5 O -0.452567 6 O -0.424375 7 C 0.305670 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.305670 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.010301 2 O -0.643146 3 O -0.816829 4 C 1.010302 5 O -0.643147 6 O -0.816829 7 C 0.485820 8 H 0.000521 9 H -0.024257 10 H -0.012410 11 C 0.485821 12 H -0.012410 13 H 0.000521 14 H -0.024258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.010301 2 O -0.643146 3 O -0.816829 4 C 1.010302 5 O -0.643147 6 O -0.816829 7 C 0.449674 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.449674 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1118.5021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1693 Tot= 0.1693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8129 YY= -54.5817 ZZ= -43.2959 XY= 2.7223 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4173 YY= -12.3515 ZZ= -1.0657 XY= 2.7223 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2902 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1695 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1587 XYZ= -0.1171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.1592 YYYY= -251.6027 ZZZZ= -48.7658 XXXY= 20.4364 XXXZ= -0.0005 YYYX= 14.2902 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -221.1019 XXZZ= -185.4952 YYZZ= -46.2751 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -4.8046 N-N= 3.819860485470D+02 E-N=-1.834782627035D+03 KE= 4.529456455247D+02 Exact polarizability: 69.298 3.024 53.410 0.000 0.000 35.140 Approx polarizability: 75.059 4.482 98.750 0.000 0.000 49.170 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014758 -0.000029944 0.000606111 2 8 0.000000919 0.000018017 -0.000623354 3 8 0.000022642 -0.000000873 -0.000501416 4 6 0.000014595 0.000030018 0.000589411 5 8 -0.000000921 -0.000018282 -0.000618114 6 8 -0.000022411 0.000001030 -0.000497714 7 6 0.000004075 -0.000002847 0.000568564 8 1 -0.000007900 0.000001110 0.000154469 9 1 -0.000031196 -0.000137255 -0.000108868 10 1 0.000028577 0.000135313 -0.000091412 11 6 -0.000004077 0.000002891 0.000568059 12 1 -0.000028364 -0.000135300 -0.000091319 13 1 0.000007875 -0.000001086 0.000154366 14 1 0.000030944 0.000137205 -0.000108784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623354 RMS 0.000258221 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.6173059129D-04 Isotropic polarizability= 52.62 Bohr**3. 1 2 3 1 0.693060D+02 2 0.302481D+01 0.534098D+02 3 -0.924559D-04 0.290063D-04 0.351398D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.4876765781D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 27 D= 3.8602495876D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9668100400D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.966099D-04 K= 2 block: 1 2 1 0.334691D-04 2 0.759460D-05 -0.633436D-05 K= 3 block: 1 2 3 1 -0.207305D-02 2 0.726551D-03 0.265996D-01 3 -0.433815D-05 -0.411978D-05 -0.213726D-01 Full mass-weighted force constant matrix: Low frequencies --- -5.6536 -0.0009 0.0003 0.0009 11.0745 11.3302 Low frequencies --- 24.1660 114.0398 127.0879 Diagonal vibrational polarizability: 23.3945777 11.0817653 211.6980535 Diagonal vibrational hyperpolarizability: 0.0000807 -0.0000452 0.9940915 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 -- 24.1660 114.0398 127.0846 Red. masses -- 6.0122 1.7756 1.0781 Frc consts -- 0.0021 0.0136 0.0103 IR Inten -- 4.3612 3.0085 0.0000 Raman Activ -- 0.0000 0.0000 0.4427 Depolar (P) -- 0.7447 0.5825 0.7500 Depolar (U) -- 0.8536 0.7362 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.01 2 8 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.04 3 8 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.01 4 6 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.01 5 8 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.04 6 8 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 -0.01 7 6 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 -0.02 8 1 0.00 0.00 -0.46 0.00 0.00 0.12 0.00 0.00 0.38 9 1 -0.07 -0.22 -0.06 -0.05 0.31 -0.36 0.10 0.34 -0.23 10 1 0.07 0.22 -0.06 0.05 -0.31 -0.36 -0.10 -0.34 -0.23 11 6 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.02 12 1 -0.07 -0.22 -0.06 -0.05 0.31 -0.36 -0.10 -0.34 0.23 13 1 0.00 0.00 -0.46 0.00 0.00 0.12 0.00 0.00 -0.38 14 1 0.07 0.22 -0.06 0.05 -0.31 -0.36 0.10 0.34 0.23 4 5 6 A A A Frequencies -- 136.2910 166.4094 194.5027 Red. masses -- 1.4871 3.9694 4.0244 Frc consts -- 0.0163 0.0648 0.0897 IR Inten -- 0.5899 5.7135 0.0000 Raman Activ -- 0.0000 0.0000 0.0094 Depolar (P) -- 0.5207 0.7500 0.7500 Depolar (U) -- 0.6848 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 0.10 2 8 0.00 0.00 0.05 -0.11 0.12 0.00 0.00 0.00 0.08 3 8 0.00 0.00 -0.09 0.10 0.03 0.00 0.00 0.00 0.26 4 6 0.00 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.10 5 8 0.00 0.00 0.05 -0.11 0.12 0.00 0.00 0.00 -0.08 6 8 0.00 0.00 -0.09 0.10 0.03 0.00 0.00 0.00 -0.26 7 6 0.00 0.00 0.07 0.02 -0.25 0.00 0.00 0.00 0.16 8 1 0.00 0.00 0.48 0.20 -0.38 0.00 0.00 0.00 0.34 9 1 0.20 0.28 -0.08 -0.11 -0.29 0.00 0.29 -0.01 0.23 10 1 -0.20 -0.28 -0.08 -0.11 -0.29 0.00 -0.29 0.01 0.23 11 6 0.00 0.00 0.07 0.02 -0.25 0.00 0.00 0.00 -0.16 12 1 0.20 0.28 -0.08 -0.11 -0.29 0.00 -0.29 0.01 -0.23 13 1 0.00 0.00 0.48 0.20 -0.38 0.00 0.00 0.00 -0.34 14 1 -0.20 -0.28 -0.08 -0.11 -0.29 0.00 0.29 -0.01 -0.23 7 8 9 A A A Frequencies -- 292.9544 347.2998 384.4350 Red. masses -- 4.3321 5.5394 5.3445 Frc consts -- 0.2191 0.3937 0.4654 IR Inten -- 0.0000 41.4780 0.0000 Raman Activ -- 1.4346 0.0000 5.2542 Depolar (P) -- 0.6110 0.7500 0.2595 Depolar (U) -- 0.7585 0.8571 0.4121 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.00 0.00 -0.01 0.00 -0.10 0.02 0.00 2 8 0.20 0.13 0.00 0.30 0.04 0.00 -0.13 0.01 0.00 3 8 0.03 0.12 0.00 -0.11 0.09 0.00 -0.21 0.07 0.00 4 6 -0.04 -0.10 0.00 0.00 -0.01 0.00 0.10 -0.02 0.00 5 8 -0.20 -0.13 0.00 0.30 0.04 0.00 0.13 -0.01 0.00 6 8 -0.03 -0.12 0.00 -0.11 0.09 0.00 0.21 -0.07 0.00 7 6 0.05 0.20 0.00 -0.20 -0.13 0.00 0.30 0.02 0.00 8 1 -0.16 0.35 0.00 -0.02 -0.25 0.00 0.19 0.10 0.00 9 1 0.21 0.26 -0.01 -0.32 -0.18 0.01 0.37 0.05 -0.01 10 1 0.21 0.26 0.01 -0.32 -0.18 -0.01 0.37 0.05 0.01 11 6 -0.05 -0.20 0.00 -0.20 -0.13 0.00 -0.30 -0.02 0.00 12 1 -0.21 -0.26 0.01 -0.32 -0.18 0.01 -0.37 -0.05 0.01 13 1 0.16 -0.35 0.00 -0.02 -0.25 0.00 -0.19 -0.10 0.00 14 1 -0.21 -0.26 -0.01 -0.32 -0.18 -0.01 -0.37 -0.05 -0.01 10 11 12 A A A Frequencies -- 504.4861 536.3902 786.8293 Red. masses -- 12.1020 10.1045 5.5479 Frc consts -- 1.8147 1.7129 2.0237 IR Inten -- 0.0001 35.6362 28.4172 Raman Activ -- 2.1584 0.0000 0.0000 Depolar (P) -- 0.6562 0.6844 0.7499 Depolar (U) -- 0.7924 0.8127 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.28 0.00 0.00 0.00 0.53 -0.21 0.09 0.00 2 8 0.39 -0.24 0.00 0.00 0.00 -0.21 0.12 0.18 0.00 3 8 -0.17 -0.23 0.00 0.00 0.00 -0.22 -0.03 -0.25 0.00 4 6 -0.01 0.28 0.00 0.00 0.00 0.53 -0.21 0.09 0.00 5 8 -0.39 0.24 0.00 0.00 0.00 -0.21 0.12 0.18 0.00 6 8 0.17 0.23 0.00 0.00 0.00 -0.22 -0.03 -0.25 0.00 7 6 0.15 0.01 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 8 1 0.30 -0.09 0.00 0.00 0.00 0.13 -0.30 0.22 0.00 9 1 0.06 -0.02 0.00 0.20 -0.05 0.10 0.30 0.07 -0.02 10 1 0.06 -0.02 0.00 -0.20 0.05 0.10 0.30 0.07 0.02 11 6 -0.15 -0.01 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 12 1 -0.06 0.02 0.00 0.20 -0.05 0.10 0.30 0.07 -0.02 13 1 -0.30 0.09 0.00 0.00 0.00 0.13 -0.30 0.22 0.00 14 1 -0.06 0.02 0.00 -0.20 0.05 0.10 0.30 0.07 0.02 13 14 15 A A A Frequencies -- 812.7911 878.1184 974.7287 Red. masses -- 11.9068 5.2920 7.2562 Frc consts -- 4.6345 2.4042 4.0619 IR Inten -- 0.0000 0.0000 28.5510 Raman Activ -- 1.7187 12.3408 0.0000 Depolar (P) -- 0.7500 0.1824 0.7499 Depolar (U) -- 0.8571 0.3086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.66 -0.11 0.14 0.00 0.21 0.07 0.00 2 8 0.00 0.00 -0.16 0.03 0.23 0.00 -0.04 0.05 0.00 3 8 0.00 0.00 -0.13 -0.03 -0.25 0.00 0.19 -0.19 0.00 4 6 0.00 0.00 -0.66 0.11 -0.14 0.00 0.21 0.07 0.00 5 8 0.00 0.00 0.16 -0.03 -0.23 0.00 -0.04 0.05 0.00 6 8 0.00 0.00 0.13 0.03 0.25 0.00 0.19 -0.19 0.00 7 6 0.00 0.00 0.01 0.05 0.02 0.00 -0.35 0.09 0.00 8 1 0.00 0.00 -0.06 0.43 -0.24 0.00 -0.37 0.11 0.00 9 1 -0.09 0.02 -0.02 -0.21 -0.08 0.02 -0.20 0.09 0.02 10 1 0.09 -0.02 -0.02 -0.21 -0.08 -0.02 -0.20 0.09 -0.02 11 6 0.00 0.00 -0.01 -0.05 -0.02 0.00 -0.35 0.09 0.00 12 1 0.09 -0.02 0.02 0.21 0.08 -0.02 -0.20 0.09 0.02 13 1 0.00 0.00 0.06 -0.43 0.24 0.00 -0.37 0.11 0.00 14 1 -0.09 0.02 0.02 0.21 0.08 0.02 -0.20 0.09 -0.02 16 17 18 A A A Frequencies -- 1054.6870 1184.9704 1185.3219 Red. masses -- 8.7629 1.2763 1.2748 Frc consts -- 5.7431 1.0559 1.0553 IR Inten -- 0.0000 2.0393 0.0000 Raman Activ -- 10.6029 0.0000 10.2521 Depolar (P) -- 0.3234 0.6295 0.7500 Depolar (U) -- 0.4888 0.7726 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.35 -0.09 0.00 0.00 0.00 0.05 0.00 0.00 0.05 4 6 -0.17 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.35 0.09 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 7 6 0.35 -0.14 0.00 0.00 0.00 -0.10 0.00 0.00 0.10 8 1 0.06 0.04 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 9 1 0.30 -0.06 -0.05 0.42 -0.19 0.12 -0.42 0.19 -0.12 10 1 0.30 -0.06 0.05 -0.42 0.19 0.12 0.42 -0.19 -0.12 11 6 -0.35 0.14 0.00 0.00 0.00 -0.10 0.00 0.00 -0.10 12 1 -0.30 0.06 0.05 0.42 -0.19 0.12 0.42 -0.19 0.12 13 1 -0.06 -0.04 0.00 0.00 0.00 0.21 0.00 0.00 0.21 14 1 -0.30 0.06 -0.05 -0.42 0.19 0.12 -0.42 0.19 0.12 19 20 21 A A A Frequencies -- 1200.5183 1221.6626 1249.1487 Red. masses -- 1.8534 1.4923 3.8275 Frc consts -- 1.5738 1.3122 3.5188 IR Inten -- 190.9424 0.0000 591.6088 Raman Activ -- 0.0000 8.1976 0.0000 Depolar (P) -- 0.7499 0.6457 0.7492 Depolar (U) -- 0.8571 0.7847 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.00 0.04 0.00 0.00 -0.20 -0.06 0.00 2 8 -0.02 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.06 0.00 3 8 -0.07 0.04 0.00 0.02 0.07 0.00 0.18 0.12 0.00 4 6 0.12 0.02 0.00 -0.04 0.00 0.00 -0.20 -0.06 0.00 5 8 -0.02 0.00 0.00 0.01 0.03 0.00 0.02 -0.06 0.00 6 8 -0.07 0.04 0.00 -0.02 -0.07 0.00 0.18 0.12 0.00 7 6 0.00 -0.11 0.00 0.05 0.10 0.00 -0.11 -0.05 0.00 8 1 -0.50 0.23 0.00 0.48 -0.20 0.00 -0.31 0.09 0.00 9 1 0.25 0.10 -0.09 -0.29 -0.12 0.08 0.35 0.14 -0.04 10 1 0.25 0.10 0.09 -0.29 -0.12 -0.08 0.35 0.14 0.04 11 6 0.00 -0.11 0.00 -0.05 -0.10 0.00 -0.11 -0.05 0.00 12 1 0.25 0.10 -0.09 0.29 0.12 -0.08 0.35 0.14 -0.04 13 1 -0.50 0.23 0.00 -0.48 0.20 0.00 -0.31 0.09 0.00 14 1 0.25 0.10 0.09 0.29 0.12 0.08 0.35 0.14 0.04 22 23 24 A A A Frequencies -- 1352.0402 1490.2234 1494.5123 Red. masses -- 6.7603 1.1882 1.2401 Frc consts -- 7.2811 1.5546 1.6319 IR Inten -- 0.0000 7.7999 0.0000 Raman Activ -- 12.3867 0.0000 8.2377 Depolar (P) -- 0.1957 0.7500 0.7231 Depolar (U) -- 0.3274 0.8571 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.11 0.00 -0.03 0.01 0.00 -0.06 0.00 0.00 2 8 -0.06 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 3 8 -0.15 -0.09 0.00 0.04 0.01 0.00 0.04 0.01 0.00 4 6 -0.44 -0.11 0.00 -0.03 0.01 0.00 0.06 0.00 0.00 5 8 0.06 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 6 8 0.15 0.09 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 7 6 -0.08 0.02 0.00 0.07 -0.01 0.00 -0.07 0.01 0.00 8 1 0.22 -0.16 0.00 -0.37 0.28 0.00 0.37 -0.29 0.00 9 1 0.29 0.04 0.04 -0.36 -0.04 -0.06 0.36 0.05 0.05 10 1 0.29 0.04 -0.04 -0.36 -0.04 0.06 0.36 0.05 -0.05 11 6 0.08 -0.02 0.00 0.07 -0.01 0.00 0.07 -0.01 0.00 12 1 -0.29 -0.04 -0.04 -0.36 -0.04 -0.06 -0.36 -0.05 -0.05 13 1 -0.22 0.16 0.00 -0.37 0.28 0.00 -0.37 0.29 0.00 14 1 -0.29 -0.04 0.04 -0.36 -0.04 0.06 -0.36 -0.05 0.05 25 26 27 A A A Frequencies -- 1513.3417 1513.4997 1520.7071 Red. masses -- 1.0474 1.0471 1.0457 Frc consts -- 1.4133 1.4132 1.4247 IR Inten -- 14.8827 0.0000 18.3288 Raman Activ -- 0.0000 39.4257 0.0000 Depolar (P) -- 0.7364 0.7500 0.7494 Depolar (U) -- 0.8482 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 4 6 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 0.00 0.00 0.00 6 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.04 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 0.52 -0.16 0.13 0.00 9 1 0.28 0.19 -0.05 -0.28 -0.19 0.05 0.11 -0.37 0.28 10 1 -0.28 -0.19 -0.05 0.28 0.19 0.05 0.11 -0.37 -0.29 11 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.04 0.00 12 1 0.28 0.19 -0.05 0.28 0.19 -0.05 0.11 -0.37 0.29 13 1 0.00 0.00 -0.52 0.00 0.00 -0.52 -0.16 0.13 0.00 14 1 -0.28 -0.19 -0.05 -0.28 -0.19 -0.05 0.11 -0.37 -0.28 28 29 30 A A A Frequencies -- 1521.2501 1832.5708 1840.3378 Red. masses -- 1.0476 11.9493 11.8422 Frc consts -- 1.4284 23.6436 23.6308 IR Inten -- 0.0000 417.3755 0.0000 Raman Activ -- 26.6156 0.0000 14.5386 Depolar (P) -- 0.7295 0.6491 0.2757 Depolar (U) -- 0.8436 0.7872 0.4322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 0.55 0.00 0.12 -0.56 0.00 2 8 0.00 0.00 0.00 0.07 -0.37 0.00 -0.06 0.34 0.00 3 8 0.00 0.01 0.00 -0.03 -0.05 0.00 0.01 0.05 0.00 4 6 -0.01 0.00 0.00 -0.06 0.55 0.00 -0.12 0.56 0.00 5 8 0.00 0.00 0.00 0.07 -0.37 0.00 0.06 -0.34 0.00 6 8 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.05 0.00 7 6 0.01 -0.04 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 8 1 0.15 -0.12 0.00 0.12 -0.09 0.00 0.14 -0.10 0.00 9 1 -0.12 0.37 -0.29 0.12 0.04 0.03 0.09 0.04 0.02 10 1 -0.12 0.37 0.29 0.12 0.04 -0.03 0.09 0.04 -0.02 11 6 -0.01 0.04 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 12 1 0.12 -0.37 0.29 0.12 0.04 0.03 -0.09 -0.04 -0.02 13 1 -0.15 0.12 0.00 0.12 -0.09 0.00 -0.14 0.10 0.00 14 1 0.12 -0.37 -0.29 0.12 0.04 -0.03 -0.09 -0.04 0.02 31 32 33 A A A Frequencies -- 3078.1716 3078.5016 3153.6762 Red. masses -- 1.0298 1.0299 1.1077 Frc consts -- 5.7490 5.7509 6.4909 IR Inten -- 47.5087 0.0000 0.0003 Raman Activ -- 0.0000 217.9053 94.7707 Depolar (P) -- 0.0489 0.0080 0.7500 Depolar (U) -- 0.0932 0.0158 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 -0.07 8 1 -0.17 -0.25 0.00 -0.17 -0.25 0.00 0.00 0.00 -0.01 9 1 -0.07 0.24 0.37 -0.07 0.24 0.37 -0.08 0.28 0.40 10 1 -0.07 0.24 -0.37 -0.07 0.24 -0.37 0.08 -0.28 0.40 11 6 0.03 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.07 12 1 -0.07 0.24 0.37 0.07 -0.24 -0.37 0.08 -0.28 -0.40 13 1 -0.17 -0.25 0.00 0.17 0.25 0.00 0.00 0.00 0.01 14 1 -0.07 0.24 -0.37 0.07 -0.24 0.37 -0.08 0.28 -0.40 34 35 36 A A A Frequencies -- 3153.7177 3192.3767 3192.4098 Red. masses -- 1.1077 1.1070 1.1070 Frc consts -- 6.4910 6.6471 6.6472 IR Inten -- 36.8522 26.4751 0.0000 Raman Activ -- 0.0008 0.0002 139.2695 Depolar (P) -- 0.7488 0.6777 0.6674 Depolar (U) -- 0.8564 0.8079 0.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.07 0.02 0.06 0.00 -0.02 -0.06 0.00 8 1 0.00 0.00 0.01 -0.36 -0.53 0.00 0.36 0.53 0.00 9 1 0.08 -0.28 -0.40 0.04 -0.11 -0.18 -0.04 0.11 0.18 10 1 -0.08 0.28 -0.40 0.04 -0.11 0.18 -0.04 0.11 -0.18 11 6 0.00 0.00 0.07 0.02 0.06 0.00 0.02 0.06 0.00 12 1 0.08 -0.28 -0.40 0.04 -0.11 -0.18 0.04 -0.11 -0.18 13 1 0.00 0.00 0.01 -0.36 -0.53 0.00 -0.36 -0.53 0.00 14 1 -0.08 0.28 -0.40 0.04 -0.11 0.18 0.04 -0.11 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 118.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 339.982191461.640451778.79830 X 0.99998 0.00653 0.00000 Y -0.00653 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25476 0.05926 0.04869 Rotational constants (GHZ): 5.30834 1.23474 1.01458 Zero-point vibrational energy 276960.5 (Joules/Mol) 66.19514 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.77 164.08 182.85 196.09 239.43 (Kelvin) 279.85 421.50 499.69 553.12 725.84 771.74 1132.07 1169.42 1263.41 1402.42 1517.46 1704.91 1705.41 1727.28 1757.70 1797.24 1945.28 2144.10 2150.27 2177.36 2177.59 2187.96 2188.74 2636.66 2647.83 4428.80 4429.27 4537.43 4537.49 4593.11 4593.16 Zero-point correction= 0.105489 (Hartree/Particle) Thermal correction to Energy= 0.114401 Thermal correction to Enthalpy= 0.115345 Thermal correction to Gibbs Free Energy= 0.070509 Sum of electronic and zero-point Energies= -456.824089 Sum of electronic and thermal Energies= -456.815177 Sum of electronic and thermal Enthalpies= -456.814233 Sum of electronic and thermal Free Energies= -456.859069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.787 28.805 94.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.271 Vibrational 70.010 22.843 25.882 Vibration 1 0.593 1.985 6.259 Vibration 2 0.607 1.938 3.199 Vibration 3 0.611 1.926 2.990 Vibration 4 0.614 1.917 2.855 Vibration 5 0.624 1.884 2.476 Vibration 6 0.635 1.848 2.184 Vibration 7 0.688 1.687 1.457 Vibration 8 0.725 1.581 1.178 Vibration 9 0.753 1.503 1.022 Vibration 10 0.860 1.240 0.647 Vibration 11 0.891 1.170 0.573 Q Log10(Q) Ln(Q) Total Bot 0.370086D-32 -32.431698 -74.676744 Total V=0 0.122919D+17 16.089619 37.047716 Vib (Bot) 0.218182D-45 -45.661181 -105.138755 Vib (Bot) 1 0.857020D+01 0.932991 2.148291 Vib (Bot) 2 0.179440D+01 0.253919 0.584670 Vib (Bot) 3 0.160533D+01 0.205564 0.473330 Vib (Bot) 4 0.149340D+01 0.174175 0.401053 Vib (Bot) 5 0.121243D+01 0.083657 0.192627 Vib (Bot) 6 0.102728D+01 0.011690 0.026916 Vib (Bot) 7 0.651719D+00 -0.185939 -0.428141 Vib (Bot) 8 0.532169D+00 -0.273951 -0.630795 Vib (Bot) 9 0.468851D+00 -0.328965 -0.757469 Vib (Bot) 10 0.324484D+00 -0.488807 -1.125520 Vib (Bot) 11 0.296380D+00 -0.528151 -1.216113 Vib (V=0) 0.724662D+03 2.860135 6.585705 Vib (V=0) 1 0.908478D+01 0.958314 2.206600 Vib (V=0) 2 0.236276D+01 0.373419 0.859829 Vib (V=0) 3 0.218139D+01 0.338734 0.779964 Vib (V=0) 4 0.207488D+01 0.316992 0.729901 Vib (V=0) 5 0.181148D+01 0.258034 0.594146 Vib (V=0) 6 0.164250D+01 0.215506 0.496220 Vib (V=0) 7 0.132142D+01 0.121042 0.278710 Vib (V=0) 8 0.123021D+01 0.089978 0.207183 Vib (V=0) 9 0.118544D+01 0.073878 0.170110 Vib (V=0) 10 0.109606D+01 0.039835 0.091724 Vib (V=0) 11 0.108124D+01 0.033922 0.078109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503994D+08 7.702425 17.735489 Rotational 0.336557D+06 5.527058 12.726522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019875 0.000010090 -0.000026715 2 8 -0.000004207 -0.000003553 0.000016503 3 8 -0.000023425 -0.000002485 -0.000005680 4 6 -0.000019731 -0.000006581 0.000026868 5 8 0.000004259 0.000001675 -0.000016808 6 8 0.000023183 0.000001203 0.000005791 7 6 -0.000005107 -0.000000203 -0.000010783 8 1 0.000007903 0.000000028 0.000002519 9 1 0.000002086 0.000000280 0.000002430 10 1 0.000001829 -0.000000068 0.000002618 11 6 0.000005093 -0.000000707 0.000010828 12 1 -0.000002045 0.000000018 -0.000002641 13 1 -0.000007877 -0.000000070 -0.000002500 14 1 -0.000001834 0.000000373 -0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026868 RMS 0.000010460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) 0.000010( 15) -0.000027( 29) 2 O -0.000004( 2) -0.000004( 16) 0.000017( 30) 3 O -0.000023( 3) -0.000002( 17) -0.000006( 31) 4 C -0.000020( 4) -0.000007( 18) 0.000027( 32) 5 O 0.000004( 5) 0.000002( 19) -0.000017( 33) 6 O 0.000023( 6) 0.000001( 20) 0.000006( 34) 7 C -0.000005( 7) 0.000000( 21) -0.000011( 35) 8 H 0.000008( 8) 0.000000( 22) 0.000003( 36) 9 H 0.000002( 9) 0.000000( 23) 0.000002( 37) 10 H 0.000002( 10) 0.000000( 24) 0.000003( 38) 11 C 0.000005( 11) -0.000001( 25) 0.000011( 39) 12 H -0.000002( 12) 0.000000( 26) -0.000003( 40) 13 H -0.000008( 13) 0.000000( 27) -0.000003( 41) 14 H -0.000002( 14) 0.000000( 28) -0.000002( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000026868 RMS 0.000010460 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 --- 0.00013 0.00093 0.00096 0.00310 0.00469 Eigenvalues --- 0.00864 0.01616 0.03314 0.03535 0.07736 Eigenvalues --- 0.07847 0.08503 0.09619 0.11584 0.12075 Eigenvalues --- 0.12300 0.13771 0.14767 0.15416 0.17494 Eigenvalues --- 0.18695 0.31019 0.31446 0.39056 0.41664 Eigenvalues --- 0.49731 0.62085 0.66798 0.79598 0.82443 Eigenvalues --- 0.84542 0.86557 0.89103 0.91394 1.70974 Eigenvalues --- 1.71503 Angle between quadratic step and forces= 84.46 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000061 0.000000 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.19051 0.00002 0.00000 0.00000 0.00000 1.19051 Y1 -0.00041 0.00001 0.00000 0.00021 0.00027 -0.00014 Z1 0.83953 -0.00003 0.00000 -0.00004 -0.00005 0.83949 X2 1.16281 0.00000 0.00000 0.00000 0.00000 1.16281 Y2 -0.00004 0.00000 0.00000 0.00043 0.00049 0.00045 Z2 3.12194 0.00002 0.00000 -0.00002 -0.00002 3.12192 X3 3.25928 -0.00002 0.00000 -0.00009 -0.00009 3.25919 Y3 -0.00118 0.00000 0.00000 -0.00017 -0.00011 -0.00129 Z3 -0.61149 -0.00001 0.00000 -0.00007 -0.00007 -0.61156 X4 -1.19051 -0.00002 0.00000 0.00000 0.00000 -1.19051 Y4 0.00013 -0.00001 0.00000 0.00015 0.00021 0.00034 Z4 -0.83953 0.00003 0.00000 0.00004 0.00005 -0.83949 X5 -1.16281 0.00000 0.00000 0.00000 0.00000 -1.16281 Y5 -0.00078 0.00000 0.00000 0.00046 0.00052 -0.00026 Z5 -3.12193 -0.00002 0.00000 0.00002 0.00002 -3.12192 X6 -3.25928 0.00002 0.00000 0.00009 0.00009 -3.25919 Y6 0.00163 0.00000 0.00000 -0.00020 -0.00014 0.00149 Z6 0.61149 0.00001 0.00000 0.00007 0.00007 0.61156 X7 -5.61557 -0.00001 0.00000 0.00011 0.00011 -5.61547 Y7 0.00219 0.00000 0.00000 -0.00021 -0.00015 0.00204 Z7 -0.74609 -0.00001 0.00000 -0.00002 -0.00001 -0.74610 X8 -7.08038 0.00001 0.00000 0.00015 0.00015 -7.08023 Y8 0.00361 0.00000 0.00000 -0.00071 -0.00065 0.00296 Z8 0.70089 0.00000 0.00000 0.00001 0.00002 0.70091 X9 -5.75978 0.00000 0.00000 0.00039 0.00038 -5.75940 Y9 -1.68082 0.00000 0.00000 0.00002 0.00008 -1.68075 Z9 -1.93518 0.00000 0.00000 -0.00036 -0.00035 -1.93553 X10 -5.75808 0.00000 0.00000 -0.00004 -0.00005 -5.75812 Y10 1.68422 0.00000 0.00000 0.00004 0.00010 1.68433 Z10 -1.93677 0.00000 0.00000 0.00037 0.00038 -1.93639 X11 5.61558 0.00001 0.00000 -0.00011 -0.00011 5.61547 Y11 -0.00169 0.00000 0.00000 -0.00021 -0.00015 -0.00183 Z11 0.74609 0.00001 0.00000 0.00002 0.00001 0.74610 X12 5.75932 0.00000 0.00000 0.00007 0.00008 5.75940 Y12 1.68083 0.00000 0.00000 0.00006 0.00012 1.68095 Z12 1.93594 0.00000 0.00000 -0.00040 -0.00041 1.93553 X13 7.08038 -0.00001 0.00000 -0.00015 -0.00015 7.08023 Y13 -0.00206 0.00000 0.00000 -0.00076 -0.00069 -0.00275 Z13 -0.70089 0.00000 0.00000 -0.00001 -0.00002 -0.70091 X14 5.75854 0.00000 0.00000 -0.00042 -0.00042 5.75813 Y14 -1.68422 0.00000 0.00000 0.00003 0.00010 -1.68412 Z14 1.93600 0.00000 0.00000 0.00039 0.00038 1.93638 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-5.526502D-09 Optimization completed. -- Stationary point found. 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 43 minutes 24.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 21:20:15 2010.