Entering Gaussian System, Link 0=g03 Input=a0013.gjf Output=a0013.log Initial command: l1.exe .\gxx.inp a0013.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3672. 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; -------------------------------------- Leucine (2-Amino-4-methylvaleric acid) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.05556 0.29846 -2.49505 C -0.04629 0.47259 -1.04067 C 1.34442 0.69126 -0.46364 O 1.64946 1.53964 0.34437 H -0.58671 1.40517 -0.85826 H -0.88018 0.18207 -2.88174 H 0.56473 -0.56073 -2.69786 O 2.23106 -0.23057 -0.92046 H 3.08283 -0.0225 -0.49222 C -0.75773 -0.68985 -0.29988 H -1.76629 -0.77482 -0.73259 H -0.23103 -1.62131 -0.55044 C -0.87887 -0.57167 1.23378 H 0.13676 -0.52949 1.6533 C -1.56484 -1.823 1.80234 H -1.61108 -1.78284 2.89686 H -1.02909 -2.7381 1.52241 H -2.59403 -1.91213 1.43014 C -1.61394 0.7048 1.67058 H -2.61155 0.76197 1.21431 H -1.05658 1.6059 1.3966 H -1.7474 0.72026 2.75855 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 7 0 0.055562 0.298463 -2.495048 2 6 0 -0.046287 0.472589 -1.040674 3 6 0 1.344416 0.691258 -0.463640 4 8 0 1.649463 1.539636 0.344370 5 1 0 -0.586713 1.405171 -0.858256 6 1 0 -0.880181 0.182073 -2.881742 7 1 0 0.564727 -0.560726 -2.697861 8 8 0 2.231063 -0.230570 -0.920461 9 1 0 3.082832 -0.022500 -0.492221 10 6 0 -0.757728 -0.689854 -0.299879 11 1 0 -1.766290 -0.774824 -0.732594 12 1 0 -0.231025 -1.621307 -0.550442 13 6 0 -0.878870 -0.571665 1.233777 14 1 0 0.136758 -0.529490 1.653303 15 6 0 -1.564843 -1.822998 1.802339 16 1 0 -1.611084 -1.782835 2.896857 17 1 0 -1.029087 -2.738103 1.522409 18 1 0 -2.594027 -1.912126 1.430139 19 6 0 -1.613940 0.704800 1.670578 20 1 0 -2.611553 0.761967 1.214315 21 1 0 -1.056584 1.605898 1.396598 22 1 0 -1.747398 0.720260 2.758554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468297 0.000000 3 C 2.437632 1.521460 0.000000 4 O 3.484727 2.435673 1.210652 0.000000 5 H 2.077597 1.093182 2.096343 2.542611 0.000000 6 H 1.019163 2.041888 3.324954 4.318550 2.382559 7 H 1.019111 2.046300 2.677149 3.852706 2.928261 8 O 2.737152 2.386463 1.358159 2.252040 3.258739 9 H 3.643994 3.215166 1.879456 2.279189 3.954464 10 C 2.541059 1.551193 2.520575 3.343688 2.174893 11 H 2.752696 2.146943 3.449381 4.264264 2.481849 12 H 2.747570 2.158438 2.799555 3.785299 3.062815 13 C 3.941373 2.637573 3.069072 3.411907 2.893068 14 H 4.230947 2.880136 2.725823 2.877997 3.251808 15 C 5.059036 3.957077 4.463175 4.874909 4.296112 16 H 6.015160 4.799967 5.113615 5.308971 5.031262 17 H 5.151423 4.224197 4.619354 5.182804 4.798957 18 H 5.226291 4.275835 5.086781 5.576806 4.502280 19 C 4.506084 3.140438 3.647868 3.620163 2.817928 20 H 4.592136 3.427727 4.297700 4.417899 2.968037 21 H 4.253371 2.871478 3.172042 2.904180 2.312021 22 H 5.570360 4.170043 4.465724 4.247155 3.859742 6 7 8 9 10 6 H 0.000000 7 H 1.635029 0.000000 8 O 3.700910 2.458624 0.000000 9 H 4.632184 3.390484 0.975803 0.000000 10 C 2.727869 2.741511 3.086898 3.902853 0.000000 11 H 2.513897 3.056429 4.038606 4.913019 1.100754 12 H 3.018036 2.523779 2.851831 3.679840 1.099001 13 C 4.183972 4.188302 3.798522 4.356115 1.542966 14 H 4.701821 4.372272 3.331625 3.679628 2.154238 15 C 5.140981 5.136166 4.935419 5.487047 2.520867 16 H 6.147136 6.126057 5.634140 6.051238 3.484529 17 H 5.286412 5.009181 4.783713 5.323637 2.754940 18 H 5.090703 5.370698 5.624450 6.284336 2.803373 19 C 4.640610 5.042956 4.729952 5.221717 2.561417 20 H 4.484597 5.209932 5.384545 5.996138 2.799506 21 H 4.512493 4.907902 4.421538 4.832606 2.870161 22 H 5.731897 6.062946 5.501579 5.869442 3.510253 11 12 13 14 15 11 H 0.000000 12 H 1.762598 0.000000 13 C 2.166888 2.169076 0.000000 14 H 3.061746 2.486730 1.099673 0.000000 15 C 2.750479 2.712071 1.536116 2.142620 0.000000 16 H 3.770025 3.716790 2.183782 2.484402 1.096230 17 H 3.079444 2.486132 2.190737 2.500860 1.096729 18 H 2.579926 3.096943 2.185670 3.068986 1.098042 19 C 2.826258 3.500880 1.536387 2.142128 2.531705 20 H 2.620430 3.802799 2.186583 3.068189 2.850161 21 H 3.271847 3.858415 2.190862 2.459643 3.490026 22 H 3.797861 4.328022 2.179072 2.516644 2.723202 16 17 18 19 20 16 H 0.000000 17 H 1.772107 0.000000 18 H 1.770354 1.771945 0.000000 19 C 2.773463 3.495367 2.804761 0.000000 20 H 3.210593 3.853520 2.682846 1.098488 0.000000 21 H 3.747234 4.345910 3.839447 1.094390 1.778588 22 H 2.510616 3.742232 3.067723 1.096240 1.770079 21 22 21 H 0.000000 22 H 1.765362 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 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 7 0 -1.782397 1.652781 -0.639382 2 6 0 -0.799893 0.562612 -0.593401 3 6 0 -1.436515 -0.658679 0.053129 4 8 0 -1.363533 -1.795186 -0.357605 5 1 0 -0.587094 0.268103 -1.624433 6 1 0 -1.362197 2.459113 -1.099767 7 1 0 -2.009230 1.943788 0.310591 8 8 0 -2.072044 -0.343090 1.211188 9 1 0 -2.434502 -1.180089 1.557958 10 6 0 0.527187 0.919890 0.125913 11 1 0 0.957414 1.781787 -0.406719 12 1 0 0.278261 1.270463 1.137318 13 6 0 1.592244 -0.192413 0.221712 14 1 0 1.161220 -1.028369 0.791516 15 6 0 2.814192 0.318935 0.999543 16 1 0 3.559916 -0.474569 1.125901 17 1 0 2.534688 0.678778 1.997142 18 1 0 3.299950 1.149002 0.469709 19 6 0 2.004451 -0.734291 -1.155582 20 1 0 2.369037 0.073261 -1.804900 21 1 0 1.170881 -1.233139 -1.659569 22 1 0 2.813052 -1.467717 -1.055622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2237071 1.0173466 0.9138671 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -3.368241789491 3.123303134217 -1.208256550761 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -3.368241789491 3.123303134217 -1.208256550761 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -3.368241789491 3.123303134217 -1.208256550761 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -3.368241789491 3.123303134217 -1.208256550761 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.511578467332 1.063182878783 -1.121364902341 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.511578467332 1.063182878783 -1.121364902341 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.511578467332 1.063182878783 -1.121364902341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.511578467332 1.063182878783 -1.121364902341 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.714619372584 -1.244722662456 0.100398476893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.714619372584 -1.244722662456 0.100398476893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.714619372584 -1.244722662456 0.100398476893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.714619372584 -1.244722662456 0.100398476893 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -2.576703514881 -3.392410703671 -0.675775669563 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 O4 Shell 14 SP 3 bf 47 - 50 -2.576703514881 -3.392410703671 -0.675775669563 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 O4 Shell 15 SP 1 bf 51 - 54 -2.576703514881 -3.392410703671 -0.675775669563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -2.576703514881 -3.392410703671 -0.675775669563 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.109447048652 0.506641090999 -3.069733718775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.109447048652 0.506641090999 -3.069733718775 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.574179500089 4.647050472719 -2.078257620218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.574179500089 4.647050472719 -2.078257620218 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.796894996584 3.673227224788 0.586932149016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.796894996584 3.673227224788 0.586932149016 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -3.915595020425 -0.648345264623 2.288814110498 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 O8 Shell 24 SP 3 bf 68 - 71 -3.915595020425 -0.648345264623 2.288814110498 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 O8 Shell 25 SP 1 bf 72 - 75 -3.915595020425 -0.648345264623 2.288814110498 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -3.915595020425 -0.648345264623 2.288814110498 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -4.600541201803 -2.230044222931 2.944113361502 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -4.600541201803 -2.230044222931 2.944113361502 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 0.996238206847 1.738340359573 0.237941505946 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 C10 Shell 30 SP 3 bf 85 - 88 0.996238206847 1.738340359573 0.237941505946 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 C10 Shell 31 SP 1 bf 89 - 92 0.996238206847 1.738340359573 0.237941505946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 0.996238206847 1.738340359573 0.237941505946 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.809249862852 3.367090219396 -0.768587818237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.809249862852 3.367090219396 -0.768587818237 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.525837385801 2.400826405520 2.149219135448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.525837385801 2.400826405520 2.149219135448 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.008905349818 -0.363607890992 0.418975169060 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 C13 Shell 38 SP 3 bf 104 - 107 3.008905349818 -0.363607890992 0.418975169060 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 C13 Shell 39 SP 1 bf 108 - 111 3.008905349818 -0.363607890992 0.418975169060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.008905349818 -0.363607890992 0.418975169060 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 2.194387893831 -1.943336479962 1.495748883197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 2.194387893831 -1.943336479962 1.495748883197 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 5.318051460328 0.602700246314 1.888862532340 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 C15 Shell 44 SP 3 bf 121 - 124 5.318051460328 0.602700246314 1.888862532340 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 C15 Shell 45 SP 1 bf 125 - 128 5.318051460328 0.602700246314 1.888862532340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 5.318051460328 0.602700246314 1.888862532340 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 6.727266999709 -0.896804560689 2.127644862216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 6.727266999709 -0.896804560689 2.127644862216 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.789865958360 1.282704863711 3.774052075939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.789865958360 1.282704863711 3.774052075939 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 6.236000940895 2.171299944439 0.887620517338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 6.236000940895 2.171299944439 0.887620517338 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 3.787862900687 -1.387608810920 -2.183734246609 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 C19 Shell 54 SP 3 bf 142 - 145 3.787862900687 -1.387608810920 -2.183734246609 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 C19 Shell 55 SP 1 bf 146 - 149 3.787862900687 -1.387608810920 -2.183734246609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 3.787862900687 -1.387608810920 -2.183734246609 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.476830582531 0.138443033148 -3.410766342028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.476830582531 0.138443033148 -3.410766342028 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 2.212645301519 -2.330294515524 -3.136131340725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 2.212645301519 -2.330294515524 -3.136131340725 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 61 S 3 bf 160 - 160 5.315898163935 -2.773582390587 -1.994837028559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 62 S 1 bf 161 - 161 5.315898163935 -2.773582390587 -1.994837028559 0.1612777588D+00 0.1000000000D+01 There are 161 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -441.676119074 A.U. after 14 cycles Convg = 0.5998D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 69 IRICut= 69 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 69 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 66 vectors were produced by pass 1. 66 vectors were produced by pass 2. 66 vectors were produced by pass 3. 66 vectors were produced by pass 4. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 364 with in-core refinement. Isotropic polarizability for W= 0.000000 74.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19908 -19.14041 -14.32019 -10.31906 -10.22803 Alpha occ. eigenvalues -- -10.19190 -10.18952 -10.17513 -10.17081 -1.10630 Alpha occ. eigenvalues -- -1.01531 -0.89410 -0.80620 -0.73053 -0.68178 Alpha occ. eigenvalues -- -0.66582 -0.60248 -0.56260 -0.50710 -0.48210 Alpha occ. eigenvalues -- -0.47579 -0.46471 -0.44434 -0.43298 -0.42480 Alpha occ. eigenvalues -- -0.39988 -0.39056 -0.38359 -0.37312 -0.36337 Alpha occ. eigenvalues -- -0.33956 -0.32863 -0.32554 -0.31722 -0.27617 Alpha occ. eigenvalues -- -0.23827 Alpha virt. eigenvalues -- 0.00843 0.06209 0.09103 0.09537 0.11869 Alpha virt. eigenvalues -- 0.13387 0.14387 0.15153 0.16127 0.16935 Alpha virt. eigenvalues -- 0.17914 0.19249 0.19526 0.20957 0.22898 Alpha virt. eigenvalues -- 0.22941 0.24229 0.25279 0.27157 0.29080 Alpha virt. eigenvalues -- 0.32757 0.37362 0.50227 0.51409 0.52208 Alpha virt. eigenvalues -- 0.52943 0.53876 0.57184 0.61172 0.63053 Alpha virt. eigenvalues -- 0.63303 0.65603 0.66730 0.69430 0.71178 Alpha virt. eigenvalues -- 0.72430 0.74465 0.75081 0.76617 0.78371 Alpha virt. eigenvalues -- 0.79992 0.82212 0.85692 0.86285 0.87628 Alpha virt. eigenvalues -- 0.89989 0.90146 0.90670 0.91174 0.91410 Alpha virt. eigenvalues -- 0.92615 0.93997 0.95461 0.95730 0.97776 Alpha virt. eigenvalues -- 0.98259 0.99300 1.00090 1.03407 1.06385 Alpha virt. eigenvalues -- 1.08746 1.11089 1.19954 1.21166 1.32873 Alpha virt. eigenvalues -- 1.36717 1.39556 1.43113 1.44712 1.47614 Alpha virt. eigenvalues -- 1.50931 1.53378 1.59269 1.65928 1.66493 Alpha virt. eigenvalues -- 1.72899 1.75922 1.76920 1.78435 1.80623 Alpha virt. eigenvalues -- 1.81063 1.83698 1.85448 1.86917 1.91038 Alpha virt. eigenvalues -- 1.93353 1.97719 2.00874 2.01222 2.03389 Alpha virt. eigenvalues -- 2.05123 2.08157 2.10374 2.11803 2.18876 Alpha virt. eigenvalues -- 2.22949 2.25181 2.25671 2.28878 2.32103 Alpha virt. eigenvalues -- 2.38659 2.39168 2.42547 2.47981 2.50981 Alpha virt. eigenvalues -- 2.53025 2.55677 2.60186 2.67698 2.69436 Alpha virt. eigenvalues -- 2.74687 2.78267 2.84864 2.86161 2.99035 Alpha virt. eigenvalues -- 3.09102 3.78197 3.84317 4.11838 4.20013 Alpha virt. eigenvalues -- 4.27603 4.29099 4.43264 4.59145 4.64386 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19908 -19.14041 -14.32019 -10.31906 -10.22803 1 1 N 1S 0.00000 0.00001 0.99271 -0.00006 -0.00018 2 2S 0.00001 0.00004 0.03471 -0.00025 -0.00042 3 2PX 0.00000 0.00000 0.00102 0.00003 -0.00010 4 2PY -0.00005 -0.00005 0.00039 0.00015 0.00010 5 2PZ 0.00002 0.00003 0.00057 -0.00008 0.00003 6 3S -0.00008 0.00028 0.00347 0.00054 0.00547 7 3PX -0.00019 0.00030 -0.00051 -0.00020 0.00154 8 3PY 0.00026 0.00026 -0.00010 -0.00073 -0.00170 9 3PZ 0.00005 -0.00012 -0.00023 0.00061 0.00033 10 4XX -0.00001 0.00008 -0.00824 -0.00017 -0.00042 11 4YY 0.00003 -0.00005 -0.00820 -0.00002 -0.00041 12 4ZZ 0.00000 0.00000 -0.00817 -0.00013 -0.00013 13 4XY 0.00005 0.00000 0.00005 -0.00004 0.00020 14 4XZ 0.00001 0.00003 -0.00003 -0.00004 0.00003 15 4YZ 0.00000 0.00002 0.00002 -0.00008 -0.00005 16 2 C 1S 0.00002 0.00002 -0.00002 0.00116 0.99327 17 2S 0.00013 0.00010 0.00001 -0.00004 0.05075 18 2PX -0.00004 0.00002 -0.00019 0.00006 -0.00036 19 2PY -0.00003 0.00006 0.00018 0.00002 0.00000 20 2PZ 0.00006 0.00004 -0.00003 -0.00004 0.00030 21 3S 0.00019 -0.00120 0.00062 0.00377 -0.02634 22 3PX -0.00030 0.00026 0.00017 -0.00147 0.00064 23 3PY 0.00049 -0.00065 0.00001 -0.00161 0.00071 24 3PZ 0.00004 -0.00106 0.00036 0.00084 -0.00250 25 4XX 0.00005 0.00002 0.00004 -0.00024 -0.00867 26 4YY -0.00001 0.00005 0.00002 -0.00029 -0.00864 27 4ZZ -0.00001 0.00002 -0.00006 -0.00013 -0.00845 28 4XY -0.00004 0.00000 -0.00006 -0.00007 -0.00005 29 4XZ 0.00003 0.00001 0.00001 0.00000 -0.00011 30 4YZ 0.00000 0.00001 -0.00001 0.00007 0.00003 31 3 C 1S 0.00002 -0.00002 0.00001 0.99300 -0.00138 32 2S 0.00038 0.00038 0.00009 0.04854 -0.00035 33 2PX -0.00014 0.00000 -0.00003 -0.00029 0.00008 34 2PY 0.00008 0.00005 0.00001 -0.00047 0.00004 35 2PZ 0.00028 0.00007 0.00001 0.00060 -0.00006 36 3S -0.00157 -0.00328 -0.00040 -0.00826 0.00523 37 3PX 0.00091 -0.00045 0.00004 -0.00152 0.00212 38 3PY -0.00129 0.00458 -0.00025 -0.00576 0.00354 39 3PZ -0.00185 0.00190 0.00003 0.00012 -0.00264 40 4XX 0.00003 -0.00006 0.00001 -0.00922 -0.00018 41 4YY 0.00008 -0.00091 -0.00007 -0.00820 -0.00030 42 4ZZ 0.00007 -0.00015 0.00000 -0.00876 -0.00024 43 4XY -0.00002 0.00006 0.00000 -0.00006 -0.00008 44 4XZ -0.00004 0.00000 0.00000 -0.00037 0.00009 45 4YZ 0.00006 -0.00032 0.00001 0.00048 0.00012 46 4 O 1S -0.00004 0.99267 0.00000 -0.00009 -0.00006 47 2S 0.00022 0.02538 -0.00001 0.00066 -0.00027 48 2PX 0.00003 -0.00009 0.00001 -0.00004 0.00001 49 2PY 0.00001 0.00109 0.00000 -0.00006 -0.00003 50 2PZ -0.00005 0.00044 0.00001 0.00003 -0.00005 51 3S -0.00129 0.01606 0.00003 -0.00482 0.00115 52 3PX -0.00014 -0.00009 -0.00003 0.00063 -0.00036 53 3PY -0.00045 0.00209 0.00006 -0.00200 0.00006 54 3PZ 0.00016 0.00070 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4XZ 0.01573 45 4YZ 0.03304 46 4 O 1S 1.99246 47 2S 0.90288 48 2PX 0.91671 49 2PY 0.93932 50 2PZ 1.02002 51 3S 1.04572 52 3PX 0.59527 53 3PY 0.44907 54 3PZ 0.61740 55 4XX -0.01162 56 4YY -0.00211 57 4ZZ -0.01189 58 4XY 0.00860 59 4XZ 0.00124 60 4YZ 0.00835 61 5 H 1S 0.53407 62 2S 0.29695 63 6 H 1S 0.51131 64 2S 0.18890 65 7 H 1S 0.50828 66 2S 0.18205 67 8 O 1S 1.99238 68 2S 0.90543 69 2PX 1.01358 70 2PY 0.98620 71 2PZ 0.93037 72 3S 0.97118 73 3PX 0.64323 74 3PY 0.58122 75 3PZ 0.52423 76 4XX -0.00475 77 4YY 0.01084 78 4ZZ 0.00440 79 4XY 0.00571 80 4XZ 0.00379 81 4YZ 0.00710 82 9 H 1S 0.46294 83 2S 0.12665 84 10 C 1S 1.99224 85 2S 0.68206 86 2PX 0.69016 87 2PY 0.69496 88 2PZ 0.70938 89 3S 0.60665 90 3PX 0.24797 91 3PY 0.31236 92 3PZ 0.31126 93 4XX -0.00323 94 4YY -0.00046 95 4ZZ 0.00434 96 4XY 0.00909 97 4XZ 0.00692 98 4YZ 0.00816 99 11 H 1S 0.53006 100 2S 0.34197 101 12 H 1S 0.53014 102 2S 0.33305 103 13 C 1S 1.99237 104 2S 0.68074 105 2PX 0.68664 106 2PY 0.69811 107 2PZ 0.69468 108 3S 0.56305 109 3PX 0.23520 110 3PY 0.25869 111 3PZ 0.24487 112 4XX -0.00441 113 4YY -0.00132 114 4ZZ -0.00294 115 4XY 0.01153 116 4XZ 0.00920 117 4YZ 0.01057 118 14 H 1S 0.53452 119 2S 0.32823 120 15 C 1S 1.99193 121 2S 0.67803 122 2PX 0.69949 123 2PY 0.71101 124 2PZ 0.70860 125 3S 0.63788 126 3PX 0.31057 127 3PY 0.34448 128 3PZ 0.33337 129 4XX -0.00185 130 4YY 0.00186 131 4ZZ 0.00383 132 4XY 0.01145 133 4XZ 0.00582 134 4YZ 0.00648 135 16 H 1S 0.52680 136 2S 0.32911 137 17 H 1S 0.52739 138 2S 0.33266 139 18 H 1S 0.52647 140 2S 0.33478 141 19 C 1S 1.99191 142 2S 0.67636 143 2PX 0.71616 144 2PY 0.71232 145 2PZ 0.69451 146 3S 0.64154 147 3PX 0.35606 148 3PY 0.34091 149 3PZ 0.29699 150 4XX 0.00258 151 4YY 0.00112 152 4ZZ -0.00282 153 4XY 0.01060 154 4XZ 0.00683 155 4YZ 0.00903 156 20 H 1S 0.52675 157 2S 0.34012 158 21 H 1S 0.52590 159 2S 0.30720 160 22 H 1S 0.52680 161 2S 0.33014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.924347 0.301927 -0.032505 0.001398 -0.040574 0.308321 2 C 0.301927 5.050805 0.327033 -0.065854 0.380356 -0.038459 3 C -0.032505 0.327033 4.355344 0.561497 -0.042708 0.005665 4 O 0.001398 -0.065854 0.561497 8.043118 0.000857 -0.000103 5 H -0.040574 0.380356 -0.042708 0.000857 0.567426 -0.004461 6 H 0.308321 -0.038459 0.005665 -0.000103 -0.004461 0.456341 7 H 0.306536 -0.036200 -0.011038 0.000068 0.006214 -0.029861 8 O -0.000734 -0.098222 0.266252 -0.086934 0.003177 0.000051 9 H -0.000430 0.010809 -0.005996 0.011927 -0.000288 0.000030 10 C -0.057832 0.339366 -0.036296 -0.001767 -0.042446 -0.002644 11 H -0.001362 -0.037206 0.004837 -0.000110 -0.005206 0.005481 12 H -0.000936 -0.036045 -0.009732 -0.000024 0.005637 -0.000203 13 C 0.004789 -0.032216 0.002144 0.001740 -0.003943 0.000045 14 H 0.000006 -0.007836 0.008890 0.001513 -0.000085 0.000010 15 C -0.000104 0.003885 0.000088 0.000056 -0.000025 -0.000005 16 H 0.000001 -0.000110 0.000003 0.000000 0.000003 0.000000 17 H -0.000002 0.000010 -0.000007 0.000001 -0.000002 0.000000 18 H -0.000002 -0.000054 0.000004 0.000000 0.000000 0.000000 19 C -0.000001 -0.001223 -0.002571 -0.002446 0.004173 0.000005 20 H -0.000018 -0.000842 0.000168 0.000021 0.000433 0.000003 21 H 0.000064 0.000256 0.000295 0.006456 0.002577 -0.000009 22 H 0.000000 0.000104 0.000023 0.000000 -0.000097 0.000000 7 8 9 10 11 12 1 N 0.306536 -0.000734 -0.000430 -0.057832 -0.001362 -0.000936 2 C -0.036200 -0.098222 0.010809 0.339366 -0.037206 -0.036045 3 C -0.011038 0.266252 -0.005996 -0.036296 0.004837 -0.009732 4 O 0.000068 -0.086934 0.011927 -0.001767 -0.000110 -0.000024 5 H 0.006214 0.003177 -0.000288 -0.042446 -0.005206 0.005637 6 H -0.029861 0.000051 0.000030 -0.002644 0.005481 -0.000203 7 H 0.443112 0.009023 -0.000275 -0.002953 -0.000290 0.005966 8 O 0.009023 8.261317 0.215782 0.001922 -0.000020 0.004163 9 H -0.000275 0.215782 0.358542 -0.000443 0.000018 -0.000156 10 C -0.002953 0.001922 -0.000443 5.166030 0.356513 0.357430 11 H -0.000290 -0.000020 0.000018 0.356513 0.614424 -0.035655 12 H 0.005966 0.004163 -0.000156 0.357430 -0.035655 0.602315 13 C 0.000027 -0.000805 -0.000040 0.345176 -0.033451 -0.030809 14 H 0.000003 -0.000116 0.000113 -0.047117 0.006356 -0.003556 15 C -0.000006 -0.000017 0.000000 -0.040926 -0.005547 -0.004968 16 H 0.000000 0.000000 0.000000 0.004299 -0.000026 0.000012 17 H 0.000000 -0.000002 0.000000 -0.003966 -0.000314 0.004808 18 H 0.000000 0.000000 0.000000 -0.006477 0.005317 -0.000309 19 C 0.000010 0.000016 0.000003 -0.050671 -0.006646 0.005526 20 H 0.000000 0.000000 0.000000 -0.005890 0.005279 -0.000011 21 H -0.000004 0.000045 -0.000007 -0.004302 -0.000307 -0.000111 22 H 0.000000 0.000000 0.000000 0.004864 -0.000058 -0.000155 13 14 15 16 17 18 1 N 0.004789 0.000006 -0.000104 0.000001 -0.000002 -0.000002 2 C -0.032216 -0.007836 0.003885 -0.000110 0.000010 -0.000054 3 C 0.002144 0.008890 0.000088 0.000003 -0.000007 0.000004 4 O 0.001740 0.001513 0.000056 0.000000 0.000001 0.000000 5 H -0.003943 -0.000085 -0.000025 0.000003 -0.000002 0.000000 6 H 0.000045 0.000010 -0.000005 0.000000 0.000000 0.000000 7 H 0.000027 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000805 -0.000116 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000040 0.000113 0.000000 0.000000 0.000000 0.000000 10 C 0.345176 -0.047117 -0.040926 0.004299 -0.003966 -0.006477 11 H -0.033451 0.006356 -0.005547 -0.000026 -0.000314 0.005317 12 H -0.030809 -0.003556 -0.004968 0.000012 0.004808 -0.000309 13 C 4.884297 0.379294 0.366413 -0.027989 -0.030584 -0.033948 14 H 0.379294 0.617870 -0.044451 -0.003255 -0.003127 0.005585 15 C 0.366413 -0.044451 5.116290 0.369177 0.369931 0.371755 16 H -0.027989 -0.003255 0.369177 0.574206 -0.029720 -0.031332 17 H -0.030584 -0.003127 0.369931 -0.029720 0.579931 -0.031877 18 H -0.033948 0.005585 0.371755 -0.031332 -0.031877 0.583576 19 C 0.379652 -0.046349 -0.054088 -0.003627 0.005200 -0.005138 20 H -0.036157 0.005782 -0.004511 -0.000207 -0.000069 0.004407 21 H -0.026325 -0.004053 0.004979 -0.000035 -0.000175 -0.000049 22 H -0.030327 -0.002729 -0.004964 0.004516 0.000010 -0.000210 19 20 21 22 1 N -0.000001 -0.000018 0.000064 0.000000 2 C -0.001223 -0.000842 0.000256 0.000104 3 C -0.002571 0.000168 0.000295 0.000023 4 O -0.002446 0.000021 0.006456 0.000000 5 H 0.004173 0.000433 0.002577 -0.000097 6 H 0.000005 0.000003 -0.000009 0.000000 7 H 0.000010 0.000000 -0.000004 0.000000 8 O 0.000016 0.000000 0.000045 0.000000 9 H 0.000003 0.000000 -0.000007 0.000000 10 C -0.050671 -0.005890 -0.004302 0.004864 11 H -0.006646 0.005279 -0.000307 -0.000058 12 H 0.005526 -0.000011 -0.000111 -0.000155 13 C 0.379652 -0.036157 -0.026325 -0.030327 14 H -0.046349 0.005782 -0.004053 -0.002729 15 C -0.054088 -0.004511 0.004979 -0.004964 16 H -0.003627 -0.000207 -0.000035 0.004516 17 H 0.005200 -0.000069 -0.000175 0.000010 18 H -0.005138 0.004407 -0.000049 -0.000210 19 C 5.125118 0.368882 0.367211 0.371047 20 H 0.368882 0.591604 -0.030310 -0.031692 21 H 0.367211 -0.030310 0.544367 -0.027466 22 H 0.371047 -0.031692 -0.027466 0.574073 Mulliken atomic charges: 1 1 N -0.712888 2 C -0.060285 3 C 0.608611 4 O -0.471414 5 H 0.168983 6 H 0.299795 7 H 0.309666 8 O -0.574899 9 H 0.410412 10 C -0.271871 11 H 0.127972 12 H 0.136811 13 C -0.076984 14 H 0.137253 15 C -0.442961 16 H 0.144084 17 H 0.139955 18 H 0.138752 19 C -0.454081 20 H 0.133129 21 H 0.166901 22 H 0.143059 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103427 2 C 0.108698 3 C 0.608611 4 O -0.471414 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.164487 9 H 0.000000 10 C -0.007087 11 H 0.000000 12 H 0.000000 13 C 0.060269 14 H 0.000000 15 C -0.020171 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.010992 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.467546 2 C 0.271432 3 C 0.992677 4 O -0.682196 5 H -0.023697 6 H 0.135988 7 H 0.153550 8 O -0.656311 9 H 0.281997 10 C 0.050408 11 H -0.052253 12 H -0.043758 13 C 0.128148 14 H -0.063237 15 C 0.076659 16 H -0.037333 17 H -0.030644 18 H -0.027581 19 C 0.048140 20 H -0.027476 21 H 0.000510 22 H -0.027478 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.178008 2 C 0.247736 3 C 0.992677 4 O -0.682196 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.374314 9 H 0.000000 10 C -0.045603 11 H 0.000000 12 H 0.000000 13 C 0.064911 14 H 0.000000 15 C -0.018900 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.006304 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.7241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0032 Y= 1.6926 Z= 1.4795 Tot= 2.4617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7795 YY= -55.3846 ZZ= -54.3125 XY= 0.6519 XZ= -5.2012 YZ= -3.7923 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9540 YY= 0.4409 ZZ= 1.5130 XY= 0.6519 XZ= -5.2012 YZ= -3.7923 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8382 YYY= 15.5238 ZZZ= 6.0228 XYY= -6.7408 XXY= -13.5523 XXZ= 15.6871 XZZ= -9.8056 YZZ= -4.1772 YYZ= 5.9974 XYZ= 3.9627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.2636 YYYY= -398.1249 ZZZZ= -285.7603 XXXY= 38.4987 XXXZ= -53.0435 YYYX= -17.8234 YYYZ= -21.5076 ZZZX= -19.2619 ZZZY= -12.5491 XXYY= -252.2488 XXZZ= -237.4994 YYZZ= -107.0446 XXYZ= -12.2095 YYXZ= -20.8480 ZZXY= 16.0354 N-N= 4.862545687829D+02 E-N=-2.001737564662D+03 KE= 4.375786286116D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19908 29.02610 2 (A)--O -19.14041 29.02624 3 (A)--O -14.32019 21.95960 4 (A)--O -10.31906 15.88765 5 (A)--O -10.22803 15.88898 6 (A)--O -10.19190 15.88854 7 (A)--O -10.18952 15.88529 8 (A)--O -10.17513 15.88257 9 (A)--O -10.17081 15.88241 10 (A)--O -1.10630 2.48746 11 (A)--O -1.01531 2.84032 12 (A)--O -0.89410 1.71501 13 (A)--O -0.80620 1.36660 14 (A)--O -0.73053 1.59146 15 (A)--O -0.68178 1.32612 16 (A)--O -0.66582 1.58700 17 (A)--O -0.60248 1.65270 18 (A)--O -0.56260 1.29591 19 (A)--O -0.50710 1.45850 20 (A)--O -0.48210 2.10050 21 (A)--O -0.47579 1.35416 22 (A)--O -0.46471 1.54072 23 (A)--O -0.44434 1.26350 24 (A)--O -0.43298 1.22723 25 (A)--O -0.42480 1.45675 26 (A)--O -0.39988 1.84694 27 (A)--O -0.39056 1.25562 28 (A)--O -0.38359 1.22156 29 (A)--O -0.37312 1.41115 30 (A)--O -0.36337 1.22912 31 (A)--O -0.33956 1.31235 32 (A)--O -0.32863 1.46194 33 (A)--O -0.32554 1.22566 34 (A)--O -0.31722 2.11438 35 (A)--O -0.27617 2.31464 36 (A)--O -0.23827 1.80467 37 (A)--V 0.00843 2.18561 38 (A)--V 0.06209 1.19186 39 (A)--V 0.09103 1.06054 40 (A)--V 0.09537 1.08231 41 (A)--V 0.11869 0.97138 42 (A)--V 0.13387 0.99714 43 (A)--V 0.14387 1.14399 44 (A)--V 0.15153 1.06255 45 (A)--V 0.16127 1.13489 46 (A)--V 0.16935 1.11422 47 (A)--V 0.17914 1.07681 48 (A)--V 0.19249 1.05866 49 (A)--V 0.19526 1.29300 50 (A)--V 0.20957 1.24949 51 (A)--V 0.22898 2.00656 52 (A)--V 0.22941 1.68397 53 (A)--V 0.24229 1.49329 54 (A)--V 0.25279 1.72810 55 (A)--V 0.27157 1.66643 56 (A)--V 0.29080 1.91910 57 (A)--V 0.32757 2.38131 58 (A)--V 0.37362 1.97090 59 (A)--V 0.50227 1.84214 60 (A)--V 0.51409 1.80694 61 (A)--V 0.52208 1.92096 62 (A)--V 0.52943 1.86324 63 (A)--V 0.53876 1.99775 64 (A)--V 0.57184 2.07009 65 (A)--V 0.61172 2.34073 66 (A)--V 0.63053 2.28095 67 (A)--V 0.63303 2.51630 68 (A)--V 0.65603 2.53196 69 (A)--V 0.66730 2.97990 70 (A)--V 0.69430 2.42363 71 (A)--V 0.71178 2.49812 72 (A)--V 0.72430 2.39047 73 (A)--V 0.74465 2.20886 74 (A)--V 0.75081 2.41951 75 (A)--V 0.76617 2.58882 76 (A)--V 0.78371 2.75932 77 (A)--V 0.79992 2.46628 78 (A)--V 0.82212 2.48200 79 (A)--V 0.85692 2.63244 80 (A)--V 0.86285 2.58328 81 (A)--V 0.87628 2.51937 82 (A)--V 0.89989 2.55504 83 (A)--V 0.90146 2.63821 84 (A)--V 0.90670 2.68938 85 (A)--V 0.91174 2.96041 86 (A)--V 0.91410 2.53815 87 (A)--V 0.92615 2.78811 88 (A)--V 0.93997 2.82746 89 (A)--V 0.95461 2.64361 90 (A)--V 0.95730 2.70898 91 (A)--V 0.97776 2.41535 92 (A)--V 0.98259 2.72782 93 (A)--V 0.99300 2.63428 94 (A)--V 1.00090 2.77827 95 (A)--V 1.03407 2.46840 96 (A)--V 1.06385 2.73719 97 (A)--V 1.08746 2.98545 98 (A)--V 1.11089 3.03068 99 (A)--V 1.19954 2.62488 100 (A)--V 1.21166 2.59924 101 (A)--V 1.32873 2.56321 102 (A)--V 1.36717 2.50619 103 (A)--V 1.39556 2.63395 104 (A)--V 1.43113 2.64582 105 (A)--V 1.44712 2.54223 106 (A)--V 1.47614 2.73625 107 (A)--V 1.50931 2.69832 108 (A)--V 1.53378 2.80828 109 (A)--V 1.59269 2.80842 110 (A)--V 1.65928 2.77459 111 (A)--V 1.66493 2.82993 112 (A)--V 1.72899 2.88945 113 (A)--V 1.75922 2.93441 114 (A)--V 1.76920 3.30256 115 (A)--V 1.78435 3.21954 116 (A)--V 1.80623 2.98673 117 (A)--V 1.81063 3.20666 118 (A)--V 1.83698 2.99254 119 (A)--V 1.85448 3.21985 120 (A)--V 1.86917 3.17814 121 (A)--V 1.91038 3.23079 122 (A)--V 1.93353 3.28855 123 (A)--V 1.97719 3.24890 124 (A)--V 2.00874 3.27451 125 (A)--V 2.01222 3.33306 126 (A)--V 2.03389 3.44471 127 (A)--V 2.05123 3.48054 128 (A)--V 2.08157 3.42662 129 (A)--V 2.10374 3.47451 130 (A)--V 2.11803 3.52401 131 (A)--V 2.18876 3.50084 132 (A)--V 2.22949 3.56613 133 (A)--V 2.25181 3.61268 134 (A)--V 2.25671 3.60622 135 (A)--V 2.28878 3.64616 136 (A)--V 2.32103 3.70167 137 (A)--V 2.38659 3.73288 138 (A)--V 2.39168 3.83055 139 (A)--V 2.42547 3.80794 140 (A)--V 2.47981 3.94530 141 (A)--V 2.50981 3.91503 142 (A)--V 2.53025 4.06377 143 (A)--V 2.55677 3.93027 144 (A)--V 2.60186 4.34931 145 (A)--V 2.67698 4.10165 146 (A)--V 2.69436 4.26687 147 (A)--V 2.74687 4.43509 148 (A)--V 2.78267 4.39274 149 (A)--V 2.84864 4.62857 150 (A)--V 2.86161 4.53407 151 (A)--V 2.99035 5.18801 152 (A)--V 3.09102 4.71804 153 (A)--V 3.78197 9.96472 154 (A)--V 3.84317 10.54734 155 (A)--V 4.11838 10.27546 156 (A)--V 4.20013 10.36690 157 (A)--V 4.27603 10.65968 158 (A)--V 4.29099 10.35155 159 (A)--V 4.43264 10.67587 160 (A)--V 4.59145 10.84172 161 (A)--V 4.64386 10.66171 Total kinetic energy from orbitals= 4.375786286116D+02 Exact polarizability: 78.970 -1.724 75.873 -3.726 0.458 69.954 Approx polarizability: 97.075 -2.216 112.554 -7.928 4.288 102.587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000847 0.000018374 0.000006062 2 6 -0.000005356 0.000013951 0.000000462 3 6 -0.000001572 0.000005816 0.000003196 4 8 0.000000683 -0.000005637 0.000011377 5 1 0.000000691 0.000006676 0.000012040 6 1 -0.000002911 0.000023793 0.000004574 7 1 -0.000003882 0.000020655 -0.000004241 8 8 0.000002027 0.000006630 -0.000002425 9 1 -0.000000406 0.000002291 -0.000002316 10 6 -0.000001727 0.000002156 -0.000002761 11 1 -0.000001067 0.000007356 -0.000004760 12 1 -0.000001189 0.000006879 -0.000010957 13 6 0.000003979 -0.000007909 -0.000000844 14 1 -0.000000923 -0.000012780 -0.000000993 15 6 0.000000717 -0.000009032 -0.000010834 16 1 0.000001062 -0.000018972 -0.000010184 17 1 0.000000320 -0.000008590 -0.000018157 18 1 0.000000086 -0.000007615 -0.000011373 19 6 0.000004036 -0.000011533 0.000010150 20 1 0.000001102 -0.000007015 0.000010094 21 1 0.000000686 -0.000008020 0.000013643 22 1 0.000004490 -0.000017474 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023793 RMS 0.000008640 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) 0.000018( 23) 0.000006( 45) 2 C -0.000005( 2) 0.000014( 24) 0.000000( 46) 3 C -0.000002( 3) 0.000006( 25) 0.000003( 47) 4 O 0.000001( 4) -0.000006( 26) 0.000011( 48) 5 H 0.000001( 5) 0.000007( 27) 0.000012( 49) 6 H -0.000003( 6) 0.000024( 28) 0.000005( 50) 7 H -0.000004( 7) 0.000021( 29) -0.000004( 51) 8 O 0.000002( 8) 0.000007( 30) -0.000002( 52) 9 H 0.000000( 9) 0.000002( 31) -0.000002( 53) 10 C -0.000002( 10) 0.000002( 32) -0.000003( 54) 11 H -0.000001( 11) 0.000007( 33) -0.000005( 55) 12 H -0.000001( 12) 0.000007( 34) -0.000011( 56) 13 C 0.000004( 13) -0.000008( 35) -0.000001( 57) 14 H -0.000001( 14) -0.000013( 36) -0.000001( 58) 15 C 0.000001( 15) -0.000009( 37) -0.000011( 59) 16 H 0.000001( 16) -0.000019( 38) -0.000010( 60) 17 H 0.000000( 17) -0.000009( 39) -0.000018( 61) 18 H 0.000000( 18) -0.000008( 40) -0.000011( 62) 19 C 0.000004( 19) -0.000012( 41) 0.000010( 63) 20 H 0.000001( 20) -0.000007( 42) 0.000010( 64) 21 H 0.000001( 21) -0.000008( 43) 0.000014( 65) 22 H 0.000004( 22) -0.000017( 44) 0.000008( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000023793 RMS 0.000008640 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.675514322 A.U. after 10 cycles Convg = 0.3212D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19430 -19.13679 -14.31648 -10.31554 -10.22635 Alpha occ. eigenvalues -- -10.19669 -10.19124 -10.18324 -10.17679 -1.10192 Alpha occ. eigenvalues -- -1.01131 -0.89118 -0.81034 -0.73086 -0.68835 Alpha occ. eigenvalues -- -0.66601 -0.60058 -0.56635 -0.50420 -0.47932 Alpha occ. eigenvalues -- -0.47623 -0.46342 -0.44611 -0.43551 -0.42522 Alpha occ. eigenvalues -- -0.39825 -0.39481 -0.38737 -0.37543 -0.36517 Alpha occ. eigenvalues -- -0.34412 -0.33221 -0.33009 -0.31416 -0.27280 Alpha occ. eigenvalues -- -0.23501 Alpha virt. eigenvalues -- 0.01167 0.06575 0.08772 0.09681 0.11831 Alpha virt. eigenvalues -- 0.12957 0.13743 0.14562 0.15998 0.16529 Alpha virt. eigenvalues -- 0.17464 0.18894 0.19378 0.20605 0.22552 Alpha virt. eigenvalues -- 0.22919 0.23834 0.24962 0.26845 0.29063 Alpha virt. eigenvalues -- 0.33019 0.37621 0.49849 0.50830 0.51943 Alpha virt. eigenvalues -- 0.52678 0.53547 0.57530 0.61061 0.62887 Alpha virt. eigenvalues -- 0.63154 0.65758 0.66865 0.69438 0.70815 Alpha virt. eigenvalues -- 0.71988 0.74211 0.75165 0.76920 0.78504 Alpha virt. eigenvalues -- 0.80051 0.82279 0.85357 0.86167 0.87432 Alpha virt. eigenvalues -- 0.89554 0.89779 0.90551 0.90830 0.91512 Alpha virt. eigenvalues -- 0.92532 0.94000 0.94900 0.95462 0.97539 Alpha virt. eigenvalues -- 0.98005 0.99376 1.00037 1.03501 1.06425 Alpha virt. eigenvalues -- 1.08963 1.11265 1.20160 1.21223 1.33043 Alpha virt. eigenvalues -- 1.36752 1.39718 1.42883 1.44216 1.47536 Alpha virt. eigenvalues -- 1.51150 1.53446 1.59364 1.65770 1.66422 Alpha virt. eigenvalues -- 1.72947 1.76089 1.76942 1.78509 1.80673 Alpha virt. eigenvalues -- 1.81142 1.83904 1.85290 1.87042 1.90857 Alpha virt. eigenvalues -- 1.93398 1.97339 2.00819 2.01071 2.03211 Alpha virt. eigenvalues -- 2.05131 2.07867 2.10386 2.11485 2.18980 Alpha virt. eigenvalues -- 2.22479 2.24672 2.25448 2.28720 2.31912 Alpha virt. eigenvalues -- 2.38910 2.39342 2.42557 2.47907 2.50691 Alpha virt. eigenvalues -- 2.52884 2.55683 2.60394 2.67942 2.69107 Alpha virt. eigenvalues -- 2.74534 2.78307 2.85116 2.86385 2.99384 Alpha virt. eigenvalues -- 3.09462 3.78585 3.84783 4.11735 4.19903 Alpha virt. eigenvalues -- 4.27528 4.28500 4.43161 4.59072 4.64319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.913719 0.305558 -0.032966 0.001376 -0.040286 0.307991 2 C 0.305558 5.049509 0.326499 -0.065885 0.380205 -0.038652 3 C -0.032966 0.326499 4.352552 0.561068 -0.042424 0.005701 4 O 0.001376 -0.065885 0.561068 8.043427 0.000952 -0.000103 5 H -0.040286 0.380205 -0.042424 0.000952 0.568957 -0.004477 6 H 0.307991 -0.038652 0.005701 -0.000103 -0.004477 0.457892 7 H 0.307456 -0.036194 -0.010950 0.000070 0.006188 -0.029752 8 O -0.000718 -0.098592 0.268711 -0.086840 0.003176 0.000055 9 H -0.000422 0.010711 -0.006099 0.011586 -0.000284 0.000029 10 C -0.057772 0.337472 -0.036375 -0.001736 -0.043477 -0.002880 11 H -0.001262 -0.037034 0.004799 -0.000112 -0.005202 0.005503 12 H -0.000780 -0.035326 -0.009520 -0.000024 0.005631 -0.000213 13 C 0.004842 -0.031733 0.001989 0.001805 -0.003968 0.000055 14 H 0.000008 -0.007497 0.008711 0.001671 -0.000086 0.000009 15 C -0.000104 0.003817 0.000101 0.000057 -0.000031 -0.000005 16 H 0.000001 -0.000108 0.000004 0.000000 0.000003 0.000000 17 H -0.000002 0.000007 -0.000007 0.000001 -0.000001 0.000000 18 H -0.000002 -0.000055 0.000003 0.000000 -0.000001 0.000000 19 C -0.000004 -0.001147 -0.002548 -0.002526 0.004080 0.000004 20 H -0.000018 -0.000805 0.000162 0.000023 0.000417 0.000002 21 H 0.000062 0.000187 0.000368 0.006664 0.002547 -0.000009 22 H 0.000000 0.000108 0.000022 0.000000 -0.000086 0.000000 7 8 9 10 11 12 1 N 0.307456 -0.000718 -0.000422 -0.057772 -0.001262 -0.000780 2 C -0.036194 -0.098592 0.010711 0.337472 -0.037034 -0.035326 3 C -0.010950 0.268711 -0.006099 -0.036375 0.004799 -0.009520 4 O 0.000070 -0.086840 0.011586 -0.001736 -0.000112 -0.000024 5 H 0.006188 0.003176 -0.000284 -0.043477 -0.005202 0.005631 6 H -0.029752 0.000055 0.000029 -0.002880 0.005503 -0.000213 7 H 0.439696 0.008966 -0.000269 -0.003118 -0.000289 0.005902 8 O 0.008966 8.256470 0.217173 0.001892 -0.000020 0.004226 9 H -0.000269 0.217173 0.354191 -0.000430 0.000018 -0.000158 10 C -0.003118 0.001892 -0.000430 5.170158 0.355595 0.357589 11 H -0.000289 -0.000020 0.000018 0.355595 0.619718 -0.035820 12 H 0.005902 0.004226 -0.000158 0.357589 -0.035820 0.599887 13 C 0.000034 -0.000797 -0.000041 0.343538 -0.034047 -0.030890 14 H 0.000003 -0.000098 0.000110 -0.046442 0.006352 -0.003569 15 C -0.000006 -0.000017 0.000000 -0.040567 -0.005798 -0.005141 16 H 0.000000 0.000000 0.000000 0.004312 -0.000023 0.000017 17 H 0.000000 -0.000002 0.000000 -0.003757 -0.000314 0.004768 18 H 0.000000 0.000000 0.000000 -0.006372 0.005380 -0.000303 19 C 0.000010 0.000016 0.000003 -0.050389 -0.006835 0.005533 20 H 0.000000 0.000000 0.000000 -0.005906 0.005298 -0.000014 21 H -0.000003 0.000047 -0.000008 -0.004180 -0.000314 -0.000102 22 H 0.000000 0.000000 0.000000 0.004878 -0.000061 -0.000156 13 14 15 16 17 18 1 N 0.004842 0.000008 -0.000104 0.000001 -0.000002 -0.000002 2 C -0.031733 -0.007497 0.003817 -0.000108 0.000007 -0.000055 3 C 0.001989 0.008711 0.000101 0.000004 -0.000007 0.000003 4 O 0.001805 0.001671 0.000057 0.000000 0.000001 0.000000 5 H -0.003968 -0.000086 -0.000031 0.000003 -0.000001 -0.000001 6 H 0.000055 0.000009 -0.000005 0.000000 0.000000 0.000000 7 H 0.000034 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000797 -0.000098 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000041 0.000110 0.000000 0.000000 0.000000 0.000000 10 C 0.343538 -0.046442 -0.040567 0.004312 -0.003757 -0.006372 11 H -0.034047 0.006352 -0.005798 -0.000023 -0.000314 0.005380 12 H -0.030890 -0.003569 -0.005141 0.000017 0.004768 -0.000303 13 C 4.885783 0.379856 0.364307 -0.028130 -0.030199 -0.033859 14 H 0.379856 0.613561 -0.044604 -0.003260 -0.003095 0.005621 15 C 0.364307 -0.044604 5.121780 0.367040 0.370360 0.370147 16 H -0.028130 -0.003260 0.367040 0.585229 -0.030170 -0.032441 17 H -0.030199 -0.003095 0.370360 -0.030170 0.578522 -0.032086 18 H -0.033859 0.005621 0.370147 -0.032441 -0.032086 0.591105 19 C 0.379610 -0.046237 -0.054289 -0.003612 0.005206 -0.005163 20 H -0.036189 0.005792 -0.004618 -0.000212 -0.000071 0.004533 21 H -0.025835 -0.003983 0.004978 -0.000040 -0.000172 -0.000053 22 H -0.030739 -0.002758 -0.005136 0.004654 0.000008 -0.000211 19 20 21 22 1 N -0.000004 -0.000018 0.000062 0.000000 2 C -0.001147 -0.000805 0.000187 0.000108 3 C -0.002548 0.000162 0.000368 0.000022 4 O -0.002526 0.000023 0.006664 0.000000 5 H 0.004080 0.000417 0.002547 -0.000086 6 H 0.000004 0.000002 -0.000009 0.000000 7 H 0.000010 0.000000 -0.000003 0.000000 8 O 0.000016 0.000000 0.000047 0.000000 9 H 0.000003 0.000000 -0.000008 0.000000 10 C -0.050389 -0.005906 -0.004180 0.004878 11 H -0.006835 0.005298 -0.000314 -0.000061 12 H 0.005533 -0.000014 -0.000102 -0.000156 13 C 0.379610 -0.036189 -0.025835 -0.030739 14 H -0.046237 0.005792 -0.003983 -0.002758 15 C -0.054289 -0.004618 0.004978 -0.005136 16 H -0.003612 -0.000212 -0.000040 0.004654 17 H 0.005206 -0.000071 -0.000172 0.000008 18 H -0.005163 0.004533 -0.000053 -0.000211 19 C 5.126462 0.367827 0.368202 0.369135 20 H 0.367827 0.596778 -0.029872 -0.032764 21 H 0.368202 -0.029872 0.536287 -0.027484 22 H 0.369135 -0.032764 -0.027484 0.584799 Mulliken atomic charges: 1 1 N -0.706677 2 C -0.061046 3 C 0.610200 4 O -0.471474 5 H 0.168167 6 H 0.298851 7 H 0.312257 8 O -0.573647 9 H 0.413892 10 C -0.272031 11 H 0.124467 12 H 0.138463 13 C -0.075391 14 H 0.139935 15 C -0.442272 16 H 0.136737 17 H 0.141005 18 H 0.133758 19 C -0.453336 20 H 0.129636 21 H 0.172715 22 H 0.135790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095569 2 C 0.107121 3 C 0.610200 4 O -0.471474 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.159755 9 H 0.000000 10 C -0.009100 11 H 0.000000 12 H 0.000000 13 C 0.064544 14 H 0.000000 15 C -0.030772 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.015195 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.463092 2 C 0.274881 3 C 0.992948 4 O -0.682417 5 H -0.024976 6 H 0.135068 7 H 0.156298 8 O -0.656741 9 H 0.286917 10 C 0.049553 11 H -0.054957 12 H -0.042308 13 C 0.125549 14 H -0.060214 15 C 0.079510 16 H -0.044752 17 H -0.030408 18 H -0.031946 19 C 0.049829 20 H -0.030437 21 H 0.005714 22 H -0.034018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.171726 2 C 0.249906 3 C 0.992948 4 O -0.682417 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.369824 9 H 0.000000 10 C -0.047712 11 H 0.000000 12 H 0.000000 13 C 0.065335 14 H 0.000000 15 C -0.027596 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.008913 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1450.0137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6236 Y= 1.7011 Z= 1.4973 Tot= 2.3504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2091 YY= -55.3578 ZZ= -54.2992 XY= 0.6240 XZ= -5.2566 YZ= -3.8096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2537 YY= 0.5976 ZZ= 1.6561 XY= 0.6240 XZ= -5.2566 YZ= -3.8096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0767 YYY= 15.5988 ZZZ= 6.1207 XYY= -7.5062 XXY= -13.3090 XXZ= 15.6191 XZZ= -10.3868 YZZ= -4.2214 YYZ= 6.0500 XYZ= 4.0133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1171.2112 YYYY= -397.9637 ZZZZ= -285.7247 XXXY= 38.8149 XXXZ= -54.4080 YYYX= -18.0864 YYYZ= -21.5773 ZZZX= -19.4381 ZZZY= -12.5663 XXYY= -252.5783 XXZZ= -238.2996 YYZZ= -106.9557 XXYZ= -12.7371 YYXZ= -20.7884 ZZXY= 16.1482 N-N= 4.862545687829D+02 E-N=-2.001701856522D+03 KE= 4.375771993956D+02 Exact polarizability: 79.098 -1.832 75.929 -3.684 0.440 69.949 Approx polarizability: 97.256 -2.363 112.646 -7.883 4.258 102.609 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001442902 -0.000274266 0.000362805 2 6 -0.000715032 0.000394351 -0.000201894 3 6 -0.001278258 -0.000157538 0.001304204 4 8 0.000945764 -0.000020258 -0.000372992 5 1 -0.000019521 0.000002207 -0.000066512 6 1 -0.000354163 0.000045569 -0.000237563 7 1 -0.000571445 -0.000132745 -0.000119356 8 8 0.001182129 -0.000050396 -0.000843314 9 1 -0.000668054 0.000084426 0.000032780 10 6 -0.000034207 0.000027312 0.000052197 11 1 0.000080555 0.000098674 -0.000018534 12 1 0.000017518 -0.000062706 -0.000055427 13 6 -0.000244380 0.000096059 0.000049902 14 1 0.000060644 0.000094387 -0.000094497 15 6 -0.000092846 -0.000090047 0.000062753 16 1 0.000211468 -0.000214454 0.000078308 17 1 -0.000056490 0.000029751 -0.000029478 18 1 0.000003439 0.000194988 -0.000092936 19 6 -0.000087688 -0.000068058 0.000049379 20 1 -0.000046770 0.000120167 -0.000076678 21 1 0.000044609 0.000112232 0.000177029 22 1 0.000179825 -0.000229657 0.000039824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442902 RMS 0.000407568 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.677005829 A.U. after 10 cycles Convg = 0.3131D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 74.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20387 -19.14404 -14.32394 -10.32258 -10.22972 Alpha occ. eigenvalues -- -10.18784 -10.18712 -10.16704 -10.16485 -1.11070 Alpha occ. eigenvalues -- -1.01931 -0.89707 -0.80225 -0.73034 -0.67545 Alpha occ. eigenvalues -- -0.66536 -0.60455 -0.55860 -0.51021 -0.48534 Alpha occ. eigenvalues -- -0.47625 -0.46565 -0.44357 -0.42991 -0.42408 Alpha occ. eigenvalues -- -0.40180 -0.38775 -0.37955 -0.36952 -0.36066 Alpha occ. eigenvalues -- -0.33510 -0.32731 -0.32078 -0.31771 -0.27947 Alpha occ. eigenvalues -- -0.24147 Alpha virt. eigenvalues -- 0.00515 0.05744 0.08974 0.09836 0.11864 Alpha virt. eigenvalues -- 0.13788 0.14993 0.15661 0.16345 0.17315 Alpha virt. eigenvalues -- 0.18234 0.19586 0.19886 0.21337 0.22892 Alpha virt. eigenvalues -- 0.23300 0.24635 0.25652 0.27494 0.29120 Alpha virt. eigenvalues -- 0.32511 0.37104 0.50550 0.51922 0.52535 Alpha virt. eigenvalues -- 0.53196 0.54168 0.56887 0.61277 0.62964 Alpha virt. eigenvalues -- 0.63675 0.65379 0.66713 0.69365 0.71525 Alpha virt. eigenvalues -- 0.72863 0.74652 0.75082 0.76270 0.78292 Alpha virt. eigenvalues -- 0.79921 0.82174 0.85950 0.86398 0.87781 Alpha virt. eigenvalues -- 0.90109 0.90453 0.90842 0.91071 0.91957 Alpha virt. eigenvalues -- 0.92803 0.94000 0.95871 0.96150 0.97939 Alpha virt. eigenvalues -- 0.98509 0.99257 1.00302 1.03344 1.06326 Alpha virt. eigenvalues -- 1.08565 1.10932 1.19741 1.21114 1.32698 Alpha virt. eigenvalues -- 1.36667 1.39380 1.43300 1.45216 1.47720 Alpha virt. eigenvalues -- 1.50734 1.53315 1.59170 1.66059 1.66558 Alpha virt. eigenvalues -- 1.72822 1.75774 1.76832 1.78414 1.80543 Alpha virt. eigenvalues -- 1.80994 1.83503 1.85624 1.86818 1.91196 Alpha virt. eigenvalues -- 1.93315 1.98083 2.00914 2.01384 2.03520 Alpha virt. eigenvalues -- 2.05178 2.08383 2.10408 2.12160 2.18755 Alpha virt. eigenvalues -- 2.23347 2.25527 2.26113 2.29058 2.32294 Alpha virt. eigenvalues -- 2.38391 2.38978 2.42559 2.48024 2.51236 Alpha virt. eigenvalues -- 2.53207 2.55719 2.59976 2.67414 2.69793 Alpha virt. eigenvalues -- 2.74841 2.78224 2.84621 2.85956 2.98684 Alpha virt. eigenvalues -- 3.08742 3.77808 3.83850 4.11893 4.20155 Alpha virt. eigenvalues -- 4.27609 4.29767 4.43368 4.59199 4.64480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.935157 0.298121 -0.032030 0.001419 -0.040866 0.308633 2 C 0.298121 5.052790 0.327407 -0.065812 0.380489 -0.038263 3 C -0.032030 0.327407 4.358475 0.561810 -0.043000 0.005631 4 O 0.001419 -0.065812 0.561810 8.042874 0.000762 -0.000104 5 H -0.040866 0.380489 -0.043000 0.000762 0.565915 -0.004445 6 H 0.308633 -0.038263 0.005631 -0.000104 -0.004445 0.454789 7 H 0.305572 -0.036196 -0.011130 0.000066 0.006242 -0.029970 8 O -0.000754 -0.097833 0.263728 -0.087024 0.003177 0.000048 9 H -0.000437 0.010906 -0.005885 0.012277 -0.000291 0.000030 10 C -0.057884 0.340887 -0.036219 -0.001799 -0.041429 -0.002407 11 H -0.001459 -0.037371 0.004876 -0.000109 -0.005211 0.005464 12 H -0.001095 -0.036760 -0.009950 -0.000024 0.005644 -0.000194 13 C 0.004736 -0.032681 0.002307 0.001675 -0.003920 0.000036 14 H 0.000003 -0.008182 0.009088 0.001355 -0.000085 0.000010 15 C -0.000103 0.003950 0.000075 0.000054 -0.000020 -0.000005 16 H 0.000001 -0.000111 0.000003 0.000000 0.000002 0.000000 17 H -0.000002 0.000014 -0.000008 0.000001 -0.000002 0.000000 18 H -0.000002 -0.000052 0.000004 0.000000 0.000000 0.000000 19 C 0.000001 -0.001297 -0.002596 -0.002366 0.004274 0.000005 20 H -0.000019 -0.000878 0.000174 0.000020 0.000448 0.000003 21 H 0.000067 0.000327 0.000224 0.006254 0.002618 -0.000008 22 H 0.000000 0.000100 0.000024 -0.000001 -0.000108 0.000000 7 8 9 10 11 12 1 N 0.305572 -0.000754 -0.000437 -0.057884 -0.001459 -0.001095 2 C -0.036196 -0.097833 0.010906 0.340887 -0.037371 -0.036760 3 C -0.011130 0.263728 -0.005885 -0.036219 0.004876 -0.009950 4 O 0.000066 -0.087024 0.012277 -0.001799 -0.000109 -0.000024 5 H 0.006242 0.003177 -0.000291 -0.041429 -0.005211 0.005644 6 H -0.029970 0.000048 0.000030 -0.002407 0.005464 -0.000194 7 H 0.446561 0.009080 -0.000280 -0.002781 -0.000291 0.006035 8 O 0.009080 8.266230 0.214332 0.001953 -0.000020 0.004103 9 H -0.000280 0.214332 0.362974 -0.000457 0.000018 -0.000153 10 C -0.002781 0.001953 -0.000457 5.162730 0.357351 0.357229 11 H -0.000291 -0.000020 0.000018 0.357351 0.609204 -0.035498 12 H 0.006035 0.004103 -0.000153 0.357229 -0.035498 0.604771 13 C 0.000021 -0.000812 -0.000039 0.346467 -0.032851 -0.030724 14 H 0.000003 -0.000134 0.000116 -0.047795 0.006363 -0.003545 15 C -0.000006 -0.000016 0.000000 -0.041264 -0.005299 -0.004791 16 H 0.000000 0.000000 0.000000 0.004283 -0.000027 0.000006 17 H 0.000000 -0.000002 0.000000 -0.004175 -0.000316 0.004853 18 H 0.000000 0.000000 0.000000 -0.006574 0.005260 -0.000315 19 C 0.000010 0.000016 0.000003 -0.050948 -0.006466 0.005521 20 H 0.000000 0.000000 0.000000 -0.005871 0.005261 -0.000008 21 H -0.000004 0.000044 -0.000007 -0.004430 -0.000301 -0.000119 22 H 0.000000 0.000000 0.000000 0.004848 -0.000055 -0.000153 13 14 15 16 17 18 1 N 0.004736 0.000003 -0.000103 0.000001 -0.000002 -0.000002 2 C -0.032681 -0.008182 0.003950 -0.000111 0.000014 -0.000052 3 C 0.002307 0.009088 0.000075 0.000003 -0.000008 0.000004 4 O 0.001675 0.001355 0.000054 0.000000 0.000001 0.000000 5 H -0.003920 -0.000085 -0.000020 0.000002 -0.000002 0.000000 6 H 0.000036 0.000010 -0.000005 0.000000 0.000000 0.000000 7 H 0.000021 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000812 -0.000134 -0.000016 0.000000 -0.000002 0.000000 9 H -0.000039 0.000116 0.000000 0.000000 0.000000 0.000000 10 C 0.346467 -0.047795 -0.041264 0.004283 -0.004175 -0.006574 11 H -0.032851 0.006363 -0.005299 -0.000027 -0.000316 0.005260 12 H -0.030724 -0.003545 -0.004791 0.000006 0.004853 -0.000315 13 C 4.883573 0.378675 0.368174 -0.027831 -0.030971 -0.034029 14 H 0.378675 0.622225 -0.044294 -0.003246 -0.003162 0.005549 15 C 0.368174 -0.044294 5.111405 0.371112 0.369495 0.373275 16 H -0.027831 -0.003246 0.371112 0.563435 -0.029274 -0.030243 17 H -0.030971 -0.003162 0.369495 -0.029274 0.581332 -0.031670 18 H -0.034029 0.005549 0.373275 -0.030243 -0.031670 0.576155 19 C 0.379621 -0.046470 -0.053886 -0.003641 0.005197 -0.005118 20 H -0.036122 0.005771 -0.004407 -0.000203 -0.000067 0.004284 21 H -0.026818 -0.004123 0.004982 -0.000031 -0.000178 -0.000046 22 H -0.029915 -0.002701 -0.004798 0.004384 0.000013 -0.000209 19 20 21 22 1 N 0.000001 -0.000019 0.000067 0.000000 2 C -0.001297 -0.000878 0.000327 0.000100 3 C -0.002596 0.000174 0.000224 0.000024 4 O -0.002366 0.000020 0.006254 -0.000001 5 H 0.004274 0.000448 0.002618 -0.000108 6 H 0.000005 0.000003 -0.000008 0.000000 7 H 0.000010 0.000000 -0.000004 0.000000 8 O 0.000016 0.000000 0.000044 0.000000 9 H 0.000003 0.000000 -0.000007 0.000000 10 C -0.050948 -0.005871 -0.004430 0.004848 11 H -0.006466 0.005261 -0.000301 -0.000055 12 H 0.005521 -0.000008 -0.000119 -0.000153 13 C 0.379621 -0.036122 -0.026818 -0.029915 14 H -0.046470 0.005771 -0.004123 -0.002701 15 C -0.053886 -0.004407 0.004982 -0.004798 16 H -0.003641 -0.000203 -0.000031 0.004384 17 H 0.005197 -0.000067 -0.000178 0.000013 18 H -0.005118 0.004284 -0.000046 -0.000209 19 C 5.124106 0.369906 0.366088 0.372814 20 H 0.369906 0.586461 -0.030744 -0.030636 21 H 0.366088 -0.030744 0.552586 -0.027442 22 H 0.372814 -0.030636 -0.027442 0.563540 Mulliken atomic charges: 1 1 N -0.719058 2 C -0.059557 3 C 0.606992 4 O -0.471329 5 H 0.169806 6 H 0.300747 7 H 0.307069 8 O -0.576114 9 H 0.406896 10 C -0.271715 11 H 0.131478 12 H 0.135168 13 C -0.078572 14 H 0.134579 15 C -0.443634 16 H 0.151380 17 H 0.138923 18 H 0.143731 19 C -0.454773 20 H 0.136627 21 H 0.161062 22 H 0.150294 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.111242 2 C 0.110249 3 C 0.606992 4 O -0.471329 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.169218 9 H 0.000000 10 C -0.005070 11 H 0.000000 12 H 0.000000 13 C 0.056007 14 H 0.000000 15 C -0.009600 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.006790 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472042 2 C 0.267992 3 C 0.992480 4 O -0.681977 5 H -0.022411 6 H 0.136951 7 H 0.150792 8 O -0.655841 9 H 0.277010 10 C 0.051033 11 H -0.049502 12 H -0.045140 13 C 0.130779 14 H -0.066200 15 C 0.073827 16 H -0.030010 17 H -0.030830 18 H -0.023225 19 C 0.046418 20 H -0.024492 21 H -0.004664 22 H -0.020949 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.184299 2 C 0.245581 3 C 0.992480 4 O -0.681977 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.378831 9 H 0.000000 10 C -0.043609 11 H 0.000000 12 H 0.000000 13 C 0.064580 14 H 0.000000 15 C -0.010238 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.003687 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.4383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3822 Y= 1.6845 Z= 1.4615 Tot= 2.6238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3532 YY= -55.4124 ZZ= -54.3265 XY= 0.6798 XZ= -5.1454 YZ= -3.7749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6558 YY= 0.2850 ZZ= 1.3708 XY= 0.6798 XZ= -5.1454 YZ= -3.7749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6143 YYY= 15.4500 ZZZ= 5.9247 XYY= -5.9785 XXY= -13.7911 XXZ= 15.7520 XZZ= -9.2246 YZZ= -4.1315 YYZ= 5.9442 XYZ= 3.9124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.3993 YYYY= -398.2940 ZZZZ= -285.8018 XXXY= 38.1889 XXXZ= -51.6836 YYYX= -17.5599 YYYZ= -21.4387 ZZZX= -19.0837 ZZZY= -12.5315 XXYY= -251.9319 XXZZ= -236.7073 YYZZ= -107.1367 XXYZ= -11.6797 YYXZ= -20.9046 ZZXY= 15.9223 N-N= 4.862545687829D+02 E-N=-2.001772814768D+03 KE= 4.375800700547D+02 Exact polarizability: 78.866 -1.622 75.820 -3.761 0.475 69.959 Approx polarizability: 96.944 -2.072 112.478 -7.967 4.317 102.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001463006 0.000251458 -0.000398695 2 6 0.000694859 -0.000402147 0.000164670 3 6 0.001282530 0.000154639 -0.001310266 4 8 -0.000924729 -0.000000146 0.000383620 5 1 0.000036837 -0.000027302 0.000056800 6 1 0.000353290 -0.000070688 0.000195799 7 1 0.000553608 0.000124916 0.000085027 8 8 -0.001194770 0.000054988 0.000833320 9 1 0.000653417 -0.000091492 -0.000034419 10 6 0.000040564 -0.000019540 -0.000048156 11 1 -0.000082427 -0.000094919 -0.000002455 12 1 -0.000040094 0.000071650 0.000042835 13 6 0.000250230 -0.000099568 -0.000038731 14 1 -0.000062919 -0.000082220 0.000118374 15 6 0.000077110 0.000121461 -0.000045181 16 1 -0.000190757 0.000235396 -0.000046648 17 1 0.000033396 0.000003702 0.000038993 18 1 -0.000002051 -0.000166467 0.000096916 19 6 0.000099380 0.000072808 -0.000018352 20 1 0.000070308 -0.000127668 0.000090458 21 1 -0.000039382 -0.000129675 -0.000159911 22 1 -0.000145396 0.000220815 -0.000003996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463006 RMS 0.000406931 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.674996211 A.U. after 10 cycles Convg = 0.3051D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19750 -19.13822 -14.32431 -10.31752 -10.22946 Alpha occ. eigenvalues -- -10.19181 -10.19159 -10.17606 -10.16925 -1.10452 Alpha occ. eigenvalues -- -1.01323 -0.89734 -0.80682 -0.73178 -0.68130 Alpha occ. eigenvalues -- -0.66642 -0.60262 -0.56280 -0.50878 -0.48147 Alpha occ. eigenvalues -- -0.47574 -0.46527 -0.44541 -0.43295 -0.42476 Alpha occ. eigenvalues -- -0.39967 -0.39112 -0.38327 -0.37337 -0.36464 Alpha occ. eigenvalues -- -0.33960 -0.32833 -0.32564 -0.31565 -0.27463 Alpha occ. eigenvalues -- -0.24130 Alpha virt. eigenvalues -- 0.00957 0.06212 0.09047 0.09325 0.11665 Alpha virt. eigenvalues -- 0.13343 0.14363 0.15094 0.15881 0.17024 Alpha virt. eigenvalues -- 0.17727 0.19076 0.19441 0.20912 0.22858 Alpha virt. eigenvalues -- 0.22892 0.24249 0.25219 0.27093 0.28975 Alpha virt. eigenvalues -- 0.32838 0.37417 0.50225 0.51458 0.52213 Alpha virt. eigenvalues -- 0.52925 0.53746 0.57149 0.61072 0.62946 Alpha virt. eigenvalues -- 0.63303 0.65650 0.66825 0.69272 0.71130 Alpha virt. eigenvalues -- 0.72425 0.74451 0.74822 0.76745 0.78471 Alpha virt. eigenvalues -- 0.79915 0.82000 0.85633 0.86282 0.87708 Alpha virt. eigenvalues -- 0.89842 0.89987 0.90613 0.91271 0.91413 Alpha virt. eigenvalues -- 0.92395 0.93853 0.95460 0.95624 0.97727 Alpha virt. eigenvalues -- 0.98272 0.99328 1.00007 1.03311 1.06411 Alpha virt. eigenvalues -- 1.08936 1.11283 1.19899 1.21208 1.32771 Alpha virt. eigenvalues -- 1.36636 1.39646 1.43094 1.44687 1.47582 Alpha virt. eigenvalues -- 1.50849 1.53314 1.59328 1.65963 1.66476 Alpha virt. eigenvalues -- 1.72919 1.75964 1.76966 1.78483 1.80672 Alpha virt. eigenvalues -- 1.81015 1.83857 1.85429 1.86979 1.91025 Alpha virt. eigenvalues -- 1.93283 1.97628 2.00867 2.01119 2.03322 Alpha virt. eigenvalues -- 2.05103 2.08101 2.10333 2.11759 2.18772 Alpha virt. eigenvalues -- 2.22907 2.25161 2.25584 2.28904 2.32029 Alpha virt. eigenvalues -- 2.38569 2.39110 2.42550 2.47929 2.50943 Alpha virt. eigenvalues -- 2.52997 2.55592 2.60170 2.67789 2.69433 Alpha virt. eigenvalues -- 2.74667 2.78227 2.84769 2.86181 2.99324 Alpha virt. eigenvalues -- 3.09235 3.77838 3.84431 4.11884 4.20136 Alpha virt. eigenvalues -- 4.27555 4.29138 4.43274 4.59166 4.64283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928482 0.299360 -0.032035 0.001377 -0.040414 0.306578 2 C 0.299360 5.054825 0.326580 -0.065626 0.380448 -0.039135 3 C -0.032035 0.326580 4.353493 0.562996 -0.041923 0.005678 4 O 0.001377 -0.065626 0.562996 8.033749 0.000962 -0.000105 5 H -0.040414 0.380448 -0.041923 0.000962 0.564429 -0.004521 6 H 0.306578 -0.039135 0.005678 -0.000105 -0.004521 0.464962 7 H 0.305632 -0.036420 -0.010879 0.000070 0.006227 -0.030348 8 O -0.000671 -0.099165 0.265016 -0.086876 0.003154 0.000049 9 H -0.000417 0.010742 -0.005958 0.011812 -0.000284 0.000030 10 C -0.057730 0.340978 -0.036363 -0.001836 -0.042247 -0.002684 11 H -0.001382 -0.037817 0.004860 -0.000111 -0.005276 0.005680 12 H -0.001010 -0.036262 -0.009684 -0.000023 0.005641 -0.000197 13 C 0.004778 -0.032636 0.002317 0.001742 -0.003882 0.000046 14 H 0.000008 -0.007752 0.008818 0.001510 -0.000089 0.000010 15 C -0.000105 0.003930 0.000089 0.000055 -0.000019 -0.000005 16 H 0.000001 -0.000107 0.000003 0.000000 0.000003 0.000000 17 H -0.000002 0.000006 -0.000007 0.000001 -0.000002 0.000000 18 H -0.000002 -0.000058 0.000004 0.000000 0.000000 0.000000 19 C 0.000001 -0.001191 -0.002602 -0.002430 0.004227 0.000005 20 H -0.000018 -0.000862 0.000171 0.000021 0.000436 0.000003 21 H 0.000067 0.000261 0.000333 0.006408 0.002612 -0.000009 22 H 0.000000 0.000102 0.000023 0.000000 -0.000098 0.000000 7 8 9 10 11 12 1 N 0.305632 -0.000671 -0.000417 -0.057730 -0.001382 -0.001010 2 C -0.036420 -0.099165 0.010742 0.340978 -0.037817 -0.036262 3 C -0.010879 0.265016 -0.005958 -0.036363 0.004860 -0.009684 4 O 0.000070 -0.086876 0.011812 -0.001836 -0.000111 -0.000023 5 H 0.006227 0.003154 -0.000284 -0.042247 -0.005276 0.005641 6 H -0.030348 0.000049 0.000030 -0.002684 0.005680 -0.000197 7 H 0.446896 0.009192 -0.000281 -0.002938 -0.000286 0.006091 8 O 0.009192 8.265806 0.216984 0.001975 -0.000023 0.004193 9 H -0.000281 0.216984 0.353661 -0.000428 0.000018 -0.000157 10 C -0.002938 0.001975 -0.000428 5.166738 0.353873 0.356433 11 H -0.000286 -0.000023 0.000018 0.353873 0.625690 -0.036718 12 H 0.006091 0.004193 -0.000157 0.356433 -0.036718 0.607385 13 C 0.000027 -0.000816 -0.000039 0.345286 -0.033412 -0.030596 14 H 0.000003 -0.000113 0.000108 -0.046989 0.006377 -0.003550 15 C -0.000006 -0.000017 0.000000 -0.040870 -0.005669 -0.005001 16 H 0.000000 0.000000 0.000000 0.004258 -0.000029 0.000009 17 H 0.000000 -0.000002 0.000000 -0.003983 -0.000319 0.004898 18 H 0.000000 0.000000 0.000000 -0.006677 0.005501 -0.000314 19 C 0.000010 0.000015 0.000003 -0.050717 -0.006660 0.005523 20 H 0.000000 0.000000 0.000000 -0.006114 0.005404 -0.000010 21 H -0.000004 0.000045 -0.000007 -0.004323 -0.000312 -0.000114 22 H 0.000000 0.000000 0.000000 0.004852 -0.000060 -0.000154 13 14 15 16 17 18 1 N 0.004778 0.000008 -0.000105 0.000001 -0.000002 -0.000002 2 C -0.032636 -0.007752 0.003930 -0.000107 0.000006 -0.000058 3 C 0.002317 0.008818 0.000089 0.000003 -0.000007 0.000004 4 O 0.001742 0.001510 0.000055 0.000000 0.000001 0.000000 5 H -0.003882 -0.000089 -0.000019 0.000003 -0.000002 0.000000 6 H 0.000046 0.000010 -0.000005 0.000000 0.000000 0.000000 7 H 0.000027 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000816 -0.000113 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000039 0.000108 0.000000 0.000000 0.000000 0.000000 10 C 0.345286 -0.046989 -0.040870 0.004258 -0.003983 -0.006677 11 H -0.033412 0.006377 -0.005669 -0.000029 -0.000319 0.005501 12 H -0.030596 -0.003550 -0.005001 0.000009 0.004898 -0.000314 13 C 4.883155 0.380876 0.365684 -0.027519 -0.030665 -0.034190 14 H 0.380876 0.608131 -0.044000 -0.003212 -0.003143 0.005592 15 C 0.365684 -0.044000 5.117876 0.370861 0.369089 0.369753 16 H -0.027519 -0.003212 0.370861 0.565396 -0.029323 -0.031337 17 H -0.030665 -0.003143 0.369089 -0.029323 0.584279 -0.032842 18 H -0.034190 0.005592 0.369753 -0.031337 -0.032842 0.593400 19 C 0.380405 -0.045468 -0.054084 -0.003436 0.005202 -0.005173 20 H -0.036719 0.005768 -0.004671 -0.000209 -0.000071 0.004492 21 H -0.026211 -0.004019 0.004951 -0.000034 -0.000175 -0.000052 22 H -0.030087 -0.002736 -0.004859 0.004405 0.000014 -0.000210 19 20 21 22 1 N 0.000001 -0.000018 0.000067 0.000000 2 C -0.001191 -0.000862 0.000261 0.000102 3 C -0.002602 0.000171 0.000333 0.000023 4 O -0.002430 0.000021 0.006408 0.000000 5 H 0.004227 0.000436 0.002612 -0.000098 6 H 0.000005 0.000003 -0.000009 0.000000 7 H 0.000010 0.000000 -0.000004 0.000000 8 O 0.000015 0.000000 0.000045 0.000000 9 H 0.000003 0.000000 -0.000007 0.000000 10 C -0.050717 -0.006114 -0.004323 0.004852 11 H -0.006660 0.005404 -0.000312 -0.000060 12 H 0.005523 -0.000010 -0.000114 -0.000154 13 C 0.380405 -0.036719 -0.026211 -0.030087 14 H -0.045468 0.005768 -0.004019 -0.002736 15 C -0.054084 -0.004671 0.004951 -0.004859 16 H -0.003436 -0.000209 -0.000034 0.004405 17 H 0.005202 -0.000071 -0.000175 0.000014 18 H -0.005173 0.004492 -0.000052 -0.000210 19 C 5.122947 0.367316 0.368008 0.372695 20 H 0.367316 0.599663 -0.030520 -0.031702 21 H 0.368008 -0.030520 0.538588 -0.026489 22 H 0.372695 -0.031702 -0.026489 0.564624 Mulliken atomic charges: 1 1 N -0.712496 2 C -0.060202 3 C 0.609070 4 O -0.463697 5 H 0.170617 6 H 0.293962 7 H 0.307011 8 O -0.578748 9 H 0.414213 10 C -0.270495 11 H 0.120673 12 H 0.133615 13 C -0.077544 14 H 0.143871 15 C -0.442982 16 H 0.150269 17 H 0.137045 18 H 0.132114 19 C -0.454594 20 H 0.127623 21 H 0.170995 22 H 0.149680 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.111523 2 C 0.110415 3 C 0.609070 4 O -0.463697 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.164535 9 H 0.000000 10 C -0.016207 11 H 0.000000 12 H 0.000000 13 C 0.066327 14 H 0.000000 15 C -0.023554 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.006296 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.465039 2 C 0.270650 3 C 0.990758 4 O -0.672708 5 H -0.022088 6 H 0.128601 7 H 0.150795 8 O -0.661640 9 H 0.286952 10 C 0.053310 11 H -0.058083 12 H -0.046559 13 C 0.126249 14 H -0.058131 15 C 0.077559 16 H -0.032350 17 H -0.033254 18 H -0.032750 19 C 0.047007 20 H -0.031215 21 H 0.003654 22 H -0.021720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.185642 2 C 0.248563 3 C 0.990758 4 O -0.672708 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.374688 9 H 0.000000 10 C -0.051331 11 H 0.000000 12 H 0.000000 13 C 0.068118 14 H 0.000000 15 C -0.020795 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.002274 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.7675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0113 Y= 1.3279 Z= 1.4773 Tot= 2.2290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7391 YY= -55.4656 ZZ= -54.3301 XY= 0.5558 XZ= -5.2189 YZ= -3.7266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8941 YY= 0.3793 ZZ= 1.5148 XY= 0.5558 XZ= -5.2189 YZ= -3.7266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5941 YYY= 13.7879 ZZZ= 5.9766 XYY= -6.6493 XXY= -15.1154 XXZ= 15.7693 XZZ= -9.8475 YZZ= -4.6913 YYZ= 6.0597 XYZ= 3.9369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.2143 YYYY= -399.2574 ZZZZ= -285.9165 XXXY= 36.4987 XXXZ= -53.1189 YYYX= -17.3553 YYYZ= -20.8097 ZZZX= -19.4544 ZZZY= -12.4277 XXYY= -252.3045 XXZZ= -237.4667 YYZZ= -107.1413 XXYZ= -12.2655 YYXZ= -21.3323 ZZXY= 15.7898 N-N= 4.862545687829D+02 E-N=-2.001720157294D+03 KE= 4.375774254406D+02 Exact polarizability: 78.865 -1.671 75.961 -3.742 0.445 69.986 Approx polarizability: 96.949 -2.139 112.768 -7.975 4.295 102.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000362048 0.000673536 -0.000140916 2 6 0.000380064 -0.000501818 -0.000025044 3 6 -0.000189507 -0.002263926 -0.000313185 4 8 0.000234050 0.001837432 0.000068392 5 1 -0.000032231 0.000002796 0.000055297 6 1 0.000271166 -0.000022559 0.000013925 7 1 0.000034106 -0.000276024 0.000093096 8 8 -0.000142714 0.000750523 0.000275362 9 1 -0.000002578 -0.000316748 0.000046218 10 6 -0.000219623 -0.000104607 -0.000050173 11 1 0.000158909 0.000211403 -0.000171345 12 1 -0.000092510 0.000008188 0.000136598 13 6 -0.000022114 -0.000207113 -0.000046252 14 1 0.000107245 0.000177199 -0.000089806 15 6 -0.000004505 -0.000192887 0.000091361 16 1 -0.000164970 0.000119442 0.000009312 17 1 -0.000033096 -0.000024033 0.000151829 18 1 0.000095863 0.000151176 -0.000180354 19 6 0.000005447 -0.000148376 0.000103204 20 1 0.000069393 0.000146412 -0.000088447 21 1 0.000140208 -0.000080228 0.000079387 22 1 -0.000230558 0.000060210 -0.000018460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263926 RMS 0.000412683 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.677512881 A.U. after 10 cycles Convg = 0.3025D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20067 -19.14262 -14.31610 -10.32059 -10.22660 Alpha occ. eigenvalues -- -10.19208 -10.18741 -10.17421 -10.17239 -1.10810 Alpha occ. eigenvalues -- -1.01741 -0.89090 -0.80562 -0.72929 -0.68229 Alpha occ. eigenvalues -- -0.66526 -0.60236 -0.56241 -0.50562 -0.48321 Alpha occ. eigenvalues -- -0.47568 -0.46397 -0.44338 -0.43302 -0.42478 Alpha occ. eigenvalues -- -0.40013 -0.38985 -0.38392 -0.37284 -0.36209 Alpha occ. eigenvalues -- -0.33948 -0.32909 -0.32541 -0.31865 -0.27779 Alpha occ. eigenvalues -- -0.23514 Alpha virt. eigenvalues -- 0.00725 0.06104 0.09125 0.09833 0.12054 Alpha virt. eigenvalues -- 0.13438 0.14384 0.15180 0.16388 0.16855 Alpha virt. eigenvalues -- 0.18117 0.19363 0.19662 0.21035 0.22925 Alpha virt. eigenvalues -- 0.23026 0.24211 0.25341 0.27226 0.29185 Alpha virt. eigenvalues -- 0.32678 0.37309 0.50224 0.51358 0.52201 Alpha virt. eigenvalues -- 0.52955 0.54006 0.57215 0.61270 0.63143 Alpha virt. eigenvalues -- 0.63313 0.65537 0.66655 0.69582 0.71221 Alpha virt. eigenvalues -- 0.72431 0.74477 0.75350 0.76483 0.78266 Alpha virt. eigenvalues -- 0.80063 0.82423 0.85718 0.86305 0.87545 Alpha virt. eigenvalues -- 0.90020 0.90375 0.90675 0.91131 0.91416 Alpha virt. eigenvalues -- 0.92843 0.94129 0.95457 0.95857 0.97834 Alpha virt. eigenvalues -- 0.98253 0.99282 1.00187 1.03511 1.06356 Alpha virt. eigenvalues -- 1.08565 1.10895 1.20009 1.21130 1.32968 Alpha virt. eigenvalues -- 1.36795 1.39466 1.43129 1.44739 1.47643 Alpha virt. eigenvalues -- 1.51007 1.53450 1.59209 1.65889 1.66508 Alpha virt. eigenvalues -- 1.72877 1.75876 1.76870 1.78385 1.80562 Alpha virt. eigenvalues -- 1.81114 1.83540 1.85470 1.86858 1.91049 Alpha virt. eigenvalues -- 1.93422 1.97810 2.00869 2.01329 2.03453 Alpha virt. eigenvalues -- 2.05142 2.08210 2.10418 2.11849 2.18979 Alpha virt. eigenvalues -- 2.22987 2.25194 2.25762 2.28852 2.32175 Alpha virt. eigenvalues -- 2.38743 2.39226 2.42543 2.48033 2.51022 Alpha virt. eigenvalues -- 2.53052 2.55765 2.60199 2.67607 2.69439 Alpha virt. eigenvalues -- 2.74705 2.78304 2.84960 2.86143 2.98745 Alpha virt. eigenvalues -- 3.08969 3.78548 3.84210 4.11786 4.19890 Alpha virt. eigenvalues -- 4.27647 4.29061 4.43254 4.59124 4.64488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.920457 0.304356 -0.032957 0.001419 -0.040733 0.309916 2 C 0.304356 5.047223 0.327314 -0.066066 0.380246 -0.037793 3 C -0.032957 0.327314 4.357479 0.559886 -0.043493 0.005648 4 O 0.001419 -0.066066 0.559886 8.052555 0.000750 -0.000102 5 H -0.040733 0.380246 -0.043493 0.000750 0.570443 -0.004402 6 H 0.309916 -0.037793 0.005648 -0.000102 -0.004402 0.447929 7 H 0.307391 -0.035980 -0.011194 0.000066 0.006201 -0.029371 8 O -0.000800 -0.097284 0.267484 -0.086991 0.003200 0.000053 9 H -0.000442 0.010874 -0.006040 0.012040 -0.000291 0.000029 10 C -0.057924 0.337668 -0.036216 -0.001699 -0.042654 -0.002607 11 H -0.001344 -0.036601 0.004812 -0.000110 -0.005137 0.005292 12 H -0.000864 -0.035829 -0.009780 -0.000025 0.005632 -0.000210 13 C 0.004799 -0.031784 0.001969 0.001739 -0.004004 0.000044 14 H 0.000003 -0.007921 0.008960 0.001516 -0.000082 0.000009 15 C -0.000103 0.003840 0.000087 0.000056 -0.000031 -0.000005 16 H 0.000001 -0.000112 0.000003 0.000000 0.000003 0.000000 17 H -0.000002 0.000015 -0.000008 0.000001 -0.000001 0.000000 18 H -0.000002 -0.000050 0.000004 0.000000 0.000000 0.000000 19 C -0.000003 -0.001259 -0.002540 -0.002461 0.004122 0.000004 20 H -0.000018 -0.000822 0.000165 0.000022 0.000429 0.000003 21 H 0.000062 0.000252 0.000257 0.006504 0.002542 -0.000008 22 H 0.000000 0.000106 0.000023 0.000000 -0.000096 0.000000 7 8 9 10 11 12 1 N 0.307391 -0.000800 -0.000442 -0.057924 -0.001344 -0.000864 2 C -0.035980 -0.097284 0.010874 0.337668 -0.036601 -0.035829 3 C -0.011194 0.267484 -0.006040 -0.036216 0.004812 -0.009780 4 O 0.000066 -0.086991 0.012040 -0.001699 -0.000110 -0.000025 5 H 0.006201 0.003200 -0.000291 -0.042654 -0.005137 0.005632 6 H -0.029371 0.000053 0.000029 -0.002607 0.005292 -0.000210 7 H 0.439373 0.008858 -0.000269 -0.002970 -0.000293 0.005844 8 O 0.008858 8.256850 0.214538 0.001867 -0.000018 0.004134 9 H -0.000269 0.214538 0.363504 -0.000459 0.000018 -0.000154 10 C -0.002970 0.001867 -0.000459 5.165724 0.358983 0.358389 11 H -0.000293 -0.000018 0.000018 0.358983 0.603377 -0.034607 12 H 0.005844 0.004134 -0.000154 0.358389 -0.034607 0.597289 13 C 0.000028 -0.000793 -0.000042 0.344902 -0.033481 -0.031014 14 H 0.000003 -0.000118 0.000117 -0.047237 0.006335 -0.003560 15 C -0.000006 -0.000017 -0.000001 -0.040971 -0.005430 -0.004937 16 H 0.000000 0.000000 0.000000 0.004341 -0.000022 0.000014 17 H 0.000000 -0.000002 0.000000 -0.003951 -0.000309 0.004720 18 H 0.000000 0.000000 0.000000 -0.006283 0.005140 -0.000304 19 C 0.000010 0.000016 0.000003 -0.050622 -0.006631 0.005528 20 H 0.000000 0.000000 0.000000 -0.005669 0.005158 -0.000012 21 H -0.000003 0.000046 -0.000008 -0.004278 -0.000302 -0.000107 22 H 0.000000 0.000000 0.000000 0.004874 -0.000055 -0.000155 13 14 15 16 17 18 1 N 0.004799 0.000003 -0.000103 0.000001 -0.000002 -0.000002 2 C -0.031784 -0.007921 0.003840 -0.000112 0.000015 -0.000050 3 C 0.001969 0.008960 0.000087 0.000003 -0.000008 0.000004 4 O 0.001739 0.001516 0.000056 0.000000 0.000001 0.000000 5 H -0.004004 -0.000082 -0.000031 0.000003 -0.000001 0.000000 6 H 0.000044 0.000009 -0.000005 0.000000 0.000000 0.000000 7 H 0.000028 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000793 -0.000118 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000042 0.000117 -0.000001 0.000000 0.000000 0.000000 10 C 0.344902 -0.047237 -0.040971 0.004341 -0.003951 -0.006283 11 H -0.033481 0.006335 -0.005430 -0.000022 -0.000309 0.005140 12 H -0.031014 -0.003560 -0.004937 0.000014 0.004720 -0.000304 13 C 4.885765 0.377585 0.367103 -0.028462 -0.030501 -0.033702 14 H 0.377585 0.627780 -0.044905 -0.003298 -0.003111 0.005578 15 C 0.367103 -0.044905 5.114929 0.367395 0.370756 0.373640 16 H -0.028462 -0.003298 0.367395 0.583133 -0.030118 -0.031323 17 H -0.030501 -0.003111 0.370756 -0.030118 0.575604 -0.030923 18 H -0.033702 0.005578 0.373640 -0.031323 -0.030923 0.573900 19 C 0.378841 -0.047243 -0.054085 -0.003822 0.005198 -0.005103 20 H -0.035596 0.005796 -0.004355 -0.000206 -0.000066 0.004323 21 H -0.026439 -0.004088 0.005006 -0.000037 -0.000176 -0.000047 22 H -0.030563 -0.002722 -0.005070 0.004630 0.000006 -0.000209 19 20 21 22 1 N -0.000003 -0.000018 0.000062 0.000000 2 C -0.001259 -0.000822 0.000252 0.000106 3 C -0.002540 0.000165 0.000257 0.000023 4 O -0.002461 0.000022 0.006504 0.000000 5 H 0.004122 0.000429 0.002542 -0.000096 6 H 0.000004 0.000003 -0.000008 0.000000 7 H 0.000010 0.000000 -0.000003 0.000000 8 O 0.000016 0.000000 0.000046 0.000000 9 H 0.000003 0.000000 -0.000008 0.000000 10 C -0.050622 -0.005669 -0.004278 0.004874 11 H -0.006631 0.005158 -0.000302 -0.000055 12 H 0.005528 -0.000012 -0.000107 -0.000155 13 C 0.378841 -0.035596 -0.026439 -0.030563 14 H -0.047243 0.005796 -0.004088 -0.002722 15 C -0.054085 -0.004355 0.005006 -0.005070 16 H -0.003822 -0.000206 -0.000037 0.004630 17 H 0.005198 -0.000066 -0.000176 0.000006 18 H -0.005103 0.004323 -0.000047 -0.000209 19 C 5.127544 0.370369 0.366379 0.369283 20 H 0.370369 0.583627 -0.030099 -0.031678 21 H 0.366379 -0.030099 0.550200 -0.028458 22 H 0.369283 -0.031678 -0.028458 0.583676 Mulliken atomic charges: 1 1 N -0.713211 2 C -0.060393 3 C 0.608136 4 O -0.479098 5 H 0.167359 6 H 0.305570 7 H 0.312310 8 O -0.571022 9 H 0.406583 10 C -0.273209 11 H 0.135227 12 H 0.140008 13 C -0.076392 14 H 0.130602 15 C -0.442898 16 H 0.137881 17 H 0.142871 18 H 0.145364 19 C -0.453529 20 H 0.138631 21 H 0.162802 22 H 0.136408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095330 2 C 0.106966 3 C 0.608136 4 O -0.479098 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.164439 9 H 0.000000 10 C 0.002026 11 H 0.000000 12 H 0.000000 13 C 0.054210 14 H 0.000000 15 C -0.016782 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.015688 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.469905 2 C 0.272087 3 C 0.994692 4 O -0.691634 5 H -0.025312 6 H 0.143276 7 H 0.156285 8 O -0.650973 9 H 0.276989 10 C 0.047344 11 H -0.046422 12 H -0.040900 13 C 0.130128 14 H -0.068318 15 C 0.075759 16 H -0.042320 17 H -0.028001 18 H -0.022436 19 C 0.049220 20 H -0.023721 21 H -0.002604 22 H -0.033233 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.170344 2 C 0.246775 3 C 0.994692 4 O -0.691634 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.373985 9 H 0.000000 10 C -0.039977 11 H 0.000000 12 H 0.000000 13 C 0.061810 14 H 0.000000 15 C -0.016999 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.010338 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.6849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9947 Y= 2.0568 Z= 1.4817 Tot= 2.7231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8214 YY= -55.3067 ZZ= -54.2958 XY= 0.7482 XZ= -5.1828 YZ= -3.8569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0134 YY= 0.5012 ZZ= 1.5122 XY= 0.7482 XZ= -5.1828 YZ= -3.8569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0888 YYY= 17.2534 ZZZ= 6.0693 XYY= -6.8343 XXY= -11.9882 XXZ= 15.6048 XZZ= -9.7634 YZZ= -3.6636 YYZ= 5.9369 XYZ= 3.9882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3508 YYYY= -397.0256 ZZZZ= -285.6105 XXXY= 40.4997 XXXZ= -52.9621 YYYX= -18.2865 YYYZ= -22.1976 ZZZX= -19.0671 ZZZY= -12.6673 XXYY= -252.2077 XXZZ= -237.5371 YYZZ= -106.9554 XXYZ= -12.1510 YYXZ= -20.3627 ZZXY= 16.2816 N-N= 4.862545687829D+02 E-N=-2.001754390356D+03 KE= 4.375798231818D+02 Exact polarizability: 79.076 -1.780 75.792 -3.707 0.468 69.919 Approx polarizability: 97.214 -2.293 112.364 -7.881 4.277 102.525 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000345131 -0.000711064 0.000112518 2 6 -0.000374284 0.000497028 -0.000004494 3 6 0.000190818 0.002263979 0.000307076 4 8 -0.000218354 -0.001882638 -0.000059308 5 1 0.000043487 -0.000030734 -0.000064448 6 1 -0.000267045 0.000024132 -0.000063255 7 1 -0.000046883 0.000273178 -0.000126771 8 8 0.000135575 -0.000739591 -0.000287542 9 1 -0.000005294 0.000304060 -0.000046748 10 6 0.000210477 0.000097757 0.000049831 11 1 -0.000163221 -0.000189962 0.000149977 12 1 0.000075348 0.000009314 -0.000149436 13 6 0.000030321 0.000220276 0.000058748 14 1 -0.000103484 -0.000178769 0.000114912 15 6 -0.000014252 0.000214063 -0.000076610 16 1 0.000165876 -0.000100739 0.000020266 17 1 0.000014044 0.000063867 -0.000141009 18 1 -0.000101890 -0.000112503 0.000186275 19 6 0.000002783 0.000141102 -0.000073978 20 1 -0.000051503 -0.000145182 0.000103220 21 1 -0.000120428 0.000059016 -0.000063771 22 1 0.000252778 -0.000076590 0.000054547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263979 RMS 0.000415600 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.675144046 A.U. after 10 cycles Convg = 0.3192D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20090 -19.14057 -14.31889 -10.31925 -10.22693 Alpha occ. eigenvalues -- -10.19235 -10.18976 -10.17765 -10.16813 -1.10754 Alpha occ. eigenvalues -- -1.01593 -0.89302 -0.80634 -0.73036 -0.68125 Alpha occ. eigenvalues -- -0.66652 -0.60305 -0.56269 -0.50683 -0.48208 Alpha occ. eigenvalues -- -0.47593 -0.46472 -0.44450 -0.43296 -0.42530 Alpha occ. eigenvalues -- -0.40022 -0.39033 -0.38239 -0.37359 -0.36377 Alpha occ. eigenvalues -- -0.33919 -0.32888 -0.32550 -0.31786 -0.27612 Alpha occ. eigenvalues -- -0.23703 Alpha virt. eigenvalues -- 0.00835 0.05995 0.09021 0.09548 0.11884 Alpha virt. eigenvalues -- 0.13455 0.14241 0.15152 0.16200 0.16792 Alpha virt. eigenvalues -- 0.18082 0.19271 0.19666 0.20886 0.22912 Alpha virt. eigenvalues -- 0.23023 0.24308 0.25247 0.27150 0.29137 Alpha virt. eigenvalues -- 0.32747 0.37402 0.50277 0.51456 0.52107 Alpha virt. eigenvalues -- 0.53045 0.53765 0.57184 0.61290 0.63093 Alpha virt. eigenvalues -- 0.63264 0.65559 0.66716 0.69500 0.71198 Alpha virt. eigenvalues -- 0.72395 0.74502 0.75173 0.76457 0.78324 Alpha virt. eigenvalues -- 0.79987 0.82279 0.85678 0.86317 0.87687 Alpha virt. eigenvalues -- 0.89925 0.90164 0.90603 0.91131 0.91463 Alpha virt. eigenvalues -- 0.92738 0.93934 0.95477 0.95701 0.97731 Alpha virt. eigenvalues -- 0.98354 0.99303 0.99956 1.03370 1.06456 Alpha virt. eigenvalues -- 1.08758 1.11183 1.19904 1.21213 1.32872 Alpha virt. eigenvalues -- 1.36725 1.39503 1.43076 1.44684 1.47607 Alpha virt. eigenvalues -- 1.50944 1.53439 1.59260 1.65891 1.66518 Alpha virt. eigenvalues -- 1.72797 1.75921 1.76896 1.78407 1.80628 Alpha virt. eigenvalues -- 1.81046 1.83701 1.85421 1.86911 1.91058 Alpha virt. eigenvalues -- 1.93374 1.97649 2.00890 2.01254 2.03409 Alpha virt. eigenvalues -- 2.05166 2.08183 2.10359 2.11857 2.18910 Alpha virt. eigenvalues -- 2.22922 2.25178 2.25621 2.28960 2.32149 Alpha virt. eigenvalues -- 2.38680 2.39191 2.42518 2.47989 2.50989 Alpha virt. eigenvalues -- 2.52978 2.55688 2.60193 2.67709 2.69474 Alpha virt. eigenvalues -- 2.74619 2.78256 2.84900 2.86100 2.99065 Alpha virt. eigenvalues -- 3.09073 3.78309 3.84167 4.11832 4.20030 Alpha virt. eigenvalues -- 4.27569 4.29121 4.43263 4.59149 4.64417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.920625 0.302453 -0.032541 0.001396 -0.039783 0.309410 2 C 0.302453 5.049140 0.327107 -0.065579 0.381887 -0.038226 3 C -0.032541 0.327107 4.358226 0.562217 -0.042462 0.005631 4 O 0.001396 -0.065579 0.562217 8.038978 0.000759 -0.000102 5 H -0.039783 0.381887 -0.042462 0.000759 0.556525 -0.004416 6 H 0.309410 -0.038226 0.005631 -0.000102 -0.004416 0.451825 7 H 0.305168 -0.036531 -0.011281 0.000064 0.006214 -0.029968 8 O -0.000762 -0.097769 0.262683 -0.086963 0.003124 0.000048 9 H -0.000443 0.010919 -0.005962 0.012368 -0.000286 0.000030 10 C -0.057852 0.338806 -0.036114 -0.001727 -0.042086 -0.002532 11 H -0.001280 -0.036762 0.004793 -0.000109 -0.005156 0.005395 12 H -0.000898 -0.036319 -0.009878 -0.000024 0.005633 -0.000204 13 C 0.004799 -0.032240 0.002079 0.001726 -0.003870 0.000048 14 H 0.000007 -0.007841 0.008893 0.001533 -0.000091 0.000009 15 C -0.000104 0.003885 0.000088 0.000056 -0.000024 -0.000005 16 H 0.000001 -0.000108 0.000003 0.000000 0.000003 0.000000 17 H -0.000002 0.000006 -0.000007 0.000001 -0.000002 0.000000 18 H -0.000002 -0.000057 0.000004 0.000000 -0.000001 0.000000 19 C 0.000000 -0.001051 -0.002565 -0.002402 0.004194 0.000004 20 H -0.000017 -0.000832 0.000161 0.000021 0.000409 0.000002 21 H 0.000064 0.000354 0.000270 0.006341 0.002542 -0.000008 22 H 0.000000 0.000101 0.000025 -0.000001 -0.000095 0.000000 7 8 9 10 11 12 1 N 0.305168 -0.000762 -0.000443 -0.057852 -0.001280 -0.000898 2 C -0.036531 -0.097769 0.010919 0.338806 -0.036762 -0.036319 3 C -0.011281 0.262683 -0.005962 -0.036114 0.004793 -0.009878 4 O 0.000064 -0.086963 0.012368 -0.001727 -0.000109 -0.000024 5 H 0.006214 0.003124 -0.000286 -0.042086 -0.005156 0.005633 6 H -0.029968 0.000048 0.000030 -0.002532 0.005395 -0.000204 7 H 0.449897 0.009031 -0.000275 -0.003180 -0.000287 0.006128 8 O 0.009031 8.268937 0.214292 0.001921 -0.000022 0.004200 9 H -0.000275 0.214292 0.363180 -0.000457 0.000018 -0.000159 10 C -0.003180 0.001921 -0.000457 5.168812 0.357782 0.354722 11 H -0.000287 -0.000022 0.000018 0.357782 0.609020 -0.036088 12 H 0.006128 0.004200 -0.000159 0.354722 -0.036088 0.613737 13 C 0.000032 -0.000794 -0.000042 0.344253 -0.033079 -0.031214 14 H 0.000003 -0.000119 0.000117 -0.047674 0.006371 -0.003587 15 C -0.000006 -0.000017 0.000000 -0.040753 -0.005604 -0.005179 16 H 0.000000 0.000000 0.000000 0.004307 -0.000022 0.000007 17 H 0.000000 -0.000002 0.000000 -0.004042 -0.000315 0.004953 18 H 0.000000 0.000000 0.000000 -0.006346 0.005283 -0.000305 19 C 0.000010 0.000016 0.000003 -0.050755 -0.006448 0.005546 20 H 0.000000 0.000000 0.000000 -0.005859 0.005146 -0.000007 21 H -0.000004 0.000045 -0.000007 -0.004368 -0.000305 -0.000109 22 H 0.000000 0.000000 0.000000 0.004889 -0.000056 -0.000157 13 14 15 16 17 18 1 N 0.004799 0.000007 -0.000104 0.000001 -0.000002 -0.000002 2 C -0.032240 -0.007841 0.003885 -0.000108 0.000006 -0.000057 3 C 0.002079 0.008893 0.000088 0.000003 -0.000007 0.000004 4 O 0.001726 0.001533 0.000056 0.000000 0.000001 0.000000 5 H -0.003870 -0.000091 -0.000024 0.000003 -0.000002 -0.000001 6 H 0.000048 0.000009 -0.000005 0.000000 0.000000 0.000000 7 H 0.000032 0.000003 -0.000006 0.000000 0.000000 0.000000 8 O -0.000794 -0.000119 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000042 0.000117 0.000000 0.000000 0.000000 0.000000 10 C 0.344253 -0.047674 -0.040753 0.004307 -0.004042 -0.006346 11 H -0.033079 0.006371 -0.005604 -0.000022 -0.000315 0.005283 12 H -0.031214 -0.003587 -0.005179 0.000007 0.004953 -0.000305 13 C 4.886174 0.378235 0.364968 -0.027891 -0.030904 -0.033435 14 H 0.378235 0.624962 -0.045312 -0.003218 -0.003151 0.005605 15 C 0.364968 -0.045312 5.120517 0.368680 0.367366 0.372523 16 H -0.027891 -0.003218 0.368680 0.577018 -0.030692 -0.031021 17 H -0.030904 -0.003151 0.367366 -0.030692 0.592839 -0.032294 18 H -0.033435 0.005605 0.372523 -0.031021 -0.032294 0.578706 19 C 0.380761 -0.046204 -0.053938 -0.003540 0.005241 -0.004924 20 H -0.036200 0.005757 -0.004596 -0.000206 -0.000067 0.004334 21 H -0.026414 -0.004066 0.004971 -0.000037 -0.000177 -0.000049 22 H -0.030598 -0.002760 -0.005126 0.004511 0.000013 -0.000207 19 20 21 22 1 N 0.000000 -0.000017 0.000064 0.000000 2 C -0.001051 -0.000832 0.000354 0.000101 3 C -0.002565 0.000161 0.000270 0.000025 4 O -0.002402 0.000021 0.006341 -0.000001 5 H 0.004194 0.000409 0.002542 -0.000095 6 H 0.000004 0.000002 -0.000008 0.000000 7 H 0.000010 0.000000 -0.000004 0.000000 8 O 0.000016 0.000000 0.000045 0.000000 9 H 0.000003 0.000000 -0.000007 0.000000 10 C -0.050755 -0.005859 -0.004368 0.004889 11 H -0.006448 0.005146 -0.000305 -0.000056 12 H 0.005546 -0.000007 -0.000109 -0.000157 13 C 0.380761 -0.036200 -0.026414 -0.030598 14 H -0.046204 0.005757 -0.004066 -0.002760 15 C -0.053938 -0.004596 0.004971 -0.005126 16 H -0.003540 -0.000206 -0.000037 0.004511 17 H 0.005241 -0.000067 -0.000177 0.000013 18 H -0.004924 0.004334 -0.000049 -0.000207 19 C 5.120511 0.370822 0.368276 0.370995 20 H 0.370822 0.582641 -0.029433 -0.031235 21 H 0.368276 -0.029433 0.538130 -0.027148 22 H 0.370995 -0.031235 -0.027148 0.573520 Mulliken atomic charges: 1 1 N -0.710237 2 C -0.061342 3 C 0.608627 4 O -0.468554 5 H 0.176982 6 H 0.303058 7 H 0.304985 8 O -0.577847 9 H 0.406704 10 C -0.271747 11 H 0.131724 12 H 0.129202 13 C -0.076395 14 H 0.132531 15 C -0.442388 16 H 0.142206 17 H 0.131237 18 H 0.142187 19 C -0.454553 20 H 0.139159 21 H 0.171132 22 H 0.143329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102194 2 C 0.115640 3 C 0.608627 4 O -0.468554 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.171143 9 H 0.000000 10 C -0.010821 11 H 0.000000 12 H 0.000000 13 C 0.056137 14 H 0.000000 15 C -0.026759 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.000934 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.464737 2 C 0.270543 3 C 0.990830 4 O -0.677778 5 H -0.017879 6 H 0.139571 7 H 0.148773 8 O -0.656851 9 H 0.276708 10 C 0.050921 11 H -0.049738 12 H -0.049361 13 C 0.129551 14 H -0.066838 15 C 0.078183 16 H -0.039384 17 H -0.038042 18 H -0.025354 19 C 0.045713 20 H -0.022410 21 H 0.004150 22 H -0.026573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.176393 2 C 0.252664 3 C 0.990830 4 O -0.677778 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.380142 9 H 0.000000 10 C -0.048178 11 H 0.000000 12 H 0.000000 13 C 0.062713 14 H 0.000000 15 C -0.024596 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000879 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.7676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0211 Y= 1.6903 Z= 1.1433 Tot= 2.2819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8861 YY= -55.3200 ZZ= -54.3290 XY= 0.6311 XZ= -5.3418 YZ= -3.8417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0411 YY= 0.5250 ZZ= 1.5161 XY= 0.6311 XZ= -5.3418 YZ= -3.8417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6627 YYY= 15.5822 ZZZ= 4.6579 XYY= -6.7166 XXY= -13.4700 XXZ= 14.2857 XZZ= -9.8492 YZZ= -4.2577 YYZ= 5.4270 XYZ= 3.9349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6722 YYYY= -397.4823 ZZZZ= -285.8580 XXXY= 38.4219 XXXZ= -54.6794 YYYX= -17.8633 YYYZ= -21.8070 ZZZX= -20.4336 ZZZY= -12.7103 XXYY= -252.1971 XXZZ= -238.2714 YYZZ= -106.9359 XXYZ= -12.2704 YYXZ= -20.7464 ZZXY= 15.4709 N-N= 4.862545687829D+02 E-N=-2.001734653511D+03 KE= 4.375803775826D+02 Exact polarizability: 79.008 -1.742 75.861 -3.730 0.492 70.019 Approx polarizability: 97.110 -2.258 112.540 -7.920 4.340 102.681 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000360101 -0.000028210 0.000483310 2 6 -0.000207651 0.000002431 -0.000341189 3 6 0.000911933 -0.000596154 -0.002088090 4 8 -0.000188842 0.000535580 0.001074247 5 1 -0.000031603 0.000066507 0.000131002 6 1 -0.000253538 -0.000136532 -0.000417953 7 1 0.000062259 0.000041279 -0.000045448 8 8 -0.000675464 0.000143184 0.001785536 9 1 0.000005664 -0.000057138 -0.000624545 10 6 0.000151178 0.000034809 -0.000155986 11 1 -0.000057217 -0.000132492 0.000004038 12 1 -0.000107222 0.000125251 0.000221185 13 6 -0.000006825 0.000000277 -0.000255509 14 1 -0.000083183 -0.000092247 0.000132879 15 6 0.000051206 0.000027804 -0.000146261 16 1 0.000086736 -0.000027634 -0.000082489 17 1 -0.000121804 0.000179300 0.000280701 18 1 -0.000021931 -0.000100377 0.000023615 19 6 0.000083995 0.000157518 -0.000020977 20 1 -0.000082976 -0.000211080 0.000069242 21 1 0.000158043 0.000064721 0.000029094 22 1 -0.000032859 0.000003201 -0.000056403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088090 RMS 0.000434091 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. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.2545687829 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 161 RedAO= T NBF= 161 NBsUse= 161 1.00D-06 NBFU= 161 The nuclear repulsion energy is now 486.2545687829 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) = -441.677343906 A.U. after 10 cycles Convg = 0.3167D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 161 NOA= 36 NOB= 36 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19727 -19.14026 -14.32152 -10.31887 -10.22914 Alpha occ. eigenvalues -- -10.19148 -10.18930 -10.17351 -10.17263 -1.10509 Alpha occ. eigenvalues -- -1.01469 -0.89519 -0.80612 -0.73077 -0.68240 Alpha occ. eigenvalues -- -0.66506 -0.60193 -0.56252 -0.50741 -0.48219 Alpha occ. eigenvalues -- -0.47570 -0.46470 -0.44423 -0.43312 -0.42439 Alpha occ. eigenvalues -- -0.39961 -0.39088 -0.38473 -0.37262 -0.36285 Alpha occ. eigenvalues -- -0.33984 -0.32837 -0.32551 -0.31654 -0.27624 Alpha occ. eigenvalues -- -0.23952 Alpha virt. eigenvalues -- 0.00849 0.06372 0.09170 0.09521 0.11856 Alpha virt. eigenvalues -- 0.13315 0.14518 0.15117 0.16061 0.17062 Alpha virt. eigenvalues -- 0.17772 0.19216 0.19427 0.21050 0.22868 Alpha virt. eigenvalues -- 0.22884 0.24158 0.25308 0.27175 0.29028 Alpha virt. eigenvalues -- 0.32769 0.37320 0.50168 0.51359 0.52306 Alpha virt. eigenvalues -- 0.52838 0.53986 0.57184 0.61051 0.63010 Alpha virt. eigenvalues -- 0.63344 0.65646 0.66746 0.69354 0.71163 Alpha virt. eigenvalues -- 0.72462 0.74408 0.75009 0.76746 0.78448 Alpha virt. eigenvalues -- 0.79992 0.82147 0.85697 0.86254 0.87539 Alpha virt. eigenvalues -- 0.89994 0.90114 0.90678 0.91219 0.91472 Alpha virt. eigenvalues -- 0.92503 0.94054 0.95365 0.95836 0.97824 Alpha virt. eigenvalues -- 0.98160 0.99326 1.00234 1.03446 1.06319 Alpha virt. eigenvalues -- 1.08734 1.10999 1.20002 1.21119 1.32871 Alpha virt. eigenvalues -- 1.36706 1.39609 1.43144 1.44741 1.47621 Alpha virt. eigenvalues -- 1.50918 1.53316 1.59277 1.65958 1.66470 Alpha virt. eigenvalues -- 1.72998 1.75923 1.76943 1.78460 1.80616 Alpha virt. eigenvalues -- 1.81082 1.83694 1.85475 1.86923 1.91016 Alpha virt. eigenvalues -- 1.93332 1.97785 2.00852 2.01193 2.03371 Alpha virt. eigenvalues -- 2.05080 2.08128 2.10388 2.11748 2.18839 Alpha virt. eigenvalues -- 2.22970 2.25174 2.25728 2.28794 2.32060 Alpha virt. eigenvalues -- 2.38636 2.39146 2.42576 2.47973 2.50974 Alpha virt. eigenvalues -- 2.53071 2.55667 2.60178 2.67685 2.69398 Alpha virt. eigenvalues -- 2.74752 2.78278 2.84827 2.86223 2.99003 Alpha virt. eigenvalues -- 3.09130 3.78082 3.84468 4.11842 4.19989 Alpha virt. eigenvalues -- 4.27627 4.29089 4.43266 4.59140 4.64354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928146 0.301405 -0.032465 0.001400 -0.041377 0.307195 2 C 0.301405 5.052679 0.326882 -0.066131 0.378654 -0.038691 3 C -0.032465 0.326882 4.352662 0.560712 -0.042947 0.005699 4 O 0.001400 -0.066131 0.560712 8.047295 0.000957 -0.000105 5 H -0.041377 0.378654 -0.042947 0.000957 0.578571 -0.004506 6 H 0.307195 -0.038691 0.005699 -0.000105 -0.004506 0.460902 7 H 0.307824 -0.035865 -0.010801 0.000071 0.006215 -0.029754 8 O -0.000708 -0.098659 0.269772 -0.086908 0.003230 0.000055 9 H -0.000417 0.010699 -0.006023 0.011499 -0.000289 0.000029 10 C -0.057810 0.339879 -0.036473 -0.001809 -0.042806 -0.002758 11 H -0.001446 -0.037652 0.004882 -0.000112 -0.005256 0.005569 12 H -0.000973 -0.035767 -0.009589 -0.000023 0.005639 -0.000203 13 C 0.004779 -0.032180 0.002206 0.001755 -0.004014 0.000042 14 H 0.000005 -0.007829 0.008886 0.001494 -0.000080 0.000010 15 C -0.000103 0.003884 0.000088 0.000055 -0.000027 -0.000005 16 H 0.000001 -0.000111 0.000003 0.000000 0.000003 0.000000 17 H -0.000002 0.000014 -0.000008 0.000001 -0.000002 0.000000 18 H -0.000002 -0.000050 0.000004 0.000000 0.000000 0.000000 19 C -0.000003 -0.001396 -0.002578 -0.002490 0.004148 0.000005 20 H -0.000019 -0.000851 0.000175 0.000022 0.000457 0.000003 21 H 0.000065 0.000156 0.000321 0.006573 0.002612 -0.000009 22 H 0.000000 0.000107 0.000021 0.000001 -0.000098 0.000000 7 8 9 10 11 12 1 N 0.307824 -0.000708 -0.000417 -0.057810 -0.001446 -0.000973 2 C -0.035865 -0.098659 0.010699 0.339879 -0.037652 -0.035767 3 C -0.010801 0.269772 -0.006023 -0.036473 0.004882 -0.009589 4 O 0.000071 -0.086908 0.011499 -0.001809 -0.000112 -0.000023 5 H 0.006215 0.003230 -0.000289 -0.042806 -0.005256 0.005639 6 H -0.029754 0.000055 0.000029 -0.002758 0.005569 -0.000203 7 H 0.436436 0.009015 -0.000274 -0.002732 -0.000293 0.005809 8 O 0.009015 8.253754 0.217202 0.001922 -0.000018 0.004127 9 H -0.000274 0.217202 0.353997 -0.000430 0.000018 -0.000153 10 C -0.002732 0.001922 -0.000430 5.163514 0.355210 0.359961 11 H -0.000293 -0.000018 0.000018 0.355210 0.619860 -0.035220 12 H 0.005809 0.004127 -0.000153 0.359961 -0.035220 0.591111 13 C 0.000023 -0.000816 -0.000039 0.346044 -0.033822 -0.030401 14 H 0.000003 -0.000112 0.000109 -0.046574 0.006340 -0.003524 15 C -0.000005 -0.000017 0.000000 -0.041090 -0.005491 -0.004764 16 H 0.000000 0.000000 0.000000 0.004291 -0.000029 0.000016 17 H 0.000000 -0.000002 0.000000 -0.003891 -0.000314 0.004668 18 H 0.000000 0.000000 0.000000 -0.006613 0.005353 -0.000313 19 C 0.000010 0.000015 0.000003 -0.050582 -0.006848 0.005505 20 H 0.000000 0.000000 0.000000 -0.005924 0.005415 -0.000015 21 H -0.000004 0.000046 -0.000007 -0.004235 -0.000310 -0.000112 22 H 0.000000 0.000000 0.000000 0.004840 -0.000060 -0.000152 13 14 15 16 17 18 1 N 0.004779 0.000005 -0.000103 0.000001 -0.000002 -0.000002 2 C -0.032180 -0.007829 0.003884 -0.000111 0.000014 -0.000050 3 C 0.002206 0.008886 0.000088 0.000003 -0.000008 0.000004 4 O 0.001755 0.001494 0.000055 0.000000 0.000001 0.000000 5 H -0.004014 -0.000080 -0.000027 0.000003 -0.000002 0.000000 6 H 0.000042 0.000010 -0.000005 0.000000 0.000000 0.000000 7 H 0.000023 0.000003 -0.000005 0.000000 0.000000 0.000000 8 O -0.000816 -0.000112 -0.000017 0.000000 -0.000002 0.000000 9 H -0.000039 0.000109 0.000000 0.000000 0.000000 0.000000 10 C 0.346044 -0.046574 -0.041090 0.004291 -0.003891 -0.006613 11 H -0.033822 0.006340 -0.005491 -0.000029 -0.000314 0.005353 12 H -0.030401 -0.003524 -0.004764 0.000016 0.004668 -0.000313 13 C 4.882874 0.380289 0.367730 -0.028086 -0.030256 -0.034460 14 H 0.380289 0.610870 -0.043601 -0.003293 -0.003104 0.005567 15 C 0.367730 -0.043601 5.112428 0.369665 0.372272 0.370955 16 H -0.028086 -0.003293 0.369665 0.571402 -0.028760 -0.031646 17 H -0.030256 -0.003104 0.372272 -0.028760 0.567312 -0.031459 18 H -0.034460 0.005567 0.370955 -0.031646 -0.031459 0.588472 19 C 0.378273 -0.046489 -0.054240 -0.003710 0.005158 -0.005353 20 H -0.036103 0.005807 -0.004422 -0.000208 -0.000071 0.004482 21 H -0.026225 -0.004039 0.004988 -0.000034 -0.000174 -0.000049 22 H -0.030053 -0.002700 -0.004801 0.004523 0.000008 -0.000214 19 20 21 22 1 N -0.000003 -0.000019 0.000065 0.000000 2 C -0.001396 -0.000851 0.000156 0.000107 3 C -0.002578 0.000175 0.000321 0.000021 4 O -0.002490 0.000022 0.006573 0.000001 5 H 0.004148 0.000457 0.002612 -0.000098 6 H 0.000005 0.000003 -0.000009 0.000000 7 H 0.000010 0.000000 -0.000004 0.000000 8 O 0.000015 0.000000 0.000046 0.000000 9 H 0.000003 0.000000 -0.000007 0.000000 10 C -0.050582 -0.005924 -0.004235 0.004840 11 H -0.006848 0.005415 -0.000310 -0.000060 12 H 0.005505 -0.000015 -0.000112 -0.000152 13 C 0.378273 -0.036103 -0.026225 -0.030053 14 H -0.046489 0.005807 -0.004039 -0.002700 15 C -0.054240 -0.004422 0.004988 -0.004801 16 H -0.003710 -0.000208 -0.000034 0.004523 17 H 0.005158 -0.000071 -0.000174 0.000008 18 H -0.005353 0.004482 -0.000049 -0.000214 19 C 5.130183 0.366820 0.366073 0.371093 20 H 0.366820 0.600716 -0.031200 -0.032155 21 H 0.366073 -0.031200 0.550690 -0.027787 22 H 0.371093 -0.032155 -0.027787 0.574621 Mulliken atomic charges: 1 1 N -0.715495 2 C -0.059178 3 C 0.608573 4 O -0.474255 5 H 0.160918 6 H 0.296522 7 H 0.314322 8 O -0.571898 9 H 0.414077 10 C -0.271936 11 H 0.124223 12 H 0.144372 13 C -0.077558 14 H 0.141968 15 C -0.443499 16 H 0.145973 17 H 0.148608 18 H 0.135327 19 C -0.453598 20 H 0.127071 21 H 0.162660 22 H 0.142805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104651 2 C 0.101739 3 C 0.608573 4 O -0.474255 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.157821 9 H 0.000000 10 C -0.003340 11 H 0.000000 12 H 0.000000 13 C 0.064410 14 H 0.000000 15 C -0.013592 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.021063 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.470290 2 C 0.272345 3 C 0.994528 4 O -0.686588 5 H -0.029572 6 H 0.132405 7 H 0.158277 8 O -0.655690 9 H 0.287210 10 C 0.049701 11 H -0.054726 12 H -0.038130 13 C 0.126837 14 H -0.059594 15 C 0.075133 16 H -0.035258 17 H -0.023282 18 H -0.029804 19 C 0.050467 20 H -0.032538 21 H -0.003099 22 H -0.028332 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.179608 2 C 0.242772 3 C 0.994528 4 O -0.686588 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.368480 9 H 0.000000 10 C -0.043155 11 H 0.000000 12 H 0.000000 13 C 0.067243 14 H 0.000000 15 C -0.013212 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.013502 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1449.6840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9853 Y= 1.6947 Z= 1.8153 Tot= 2.6717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6731 YY= -55.4502 ZZ= -54.2994 XY= 0.6720 XZ= -5.0605 YZ= -3.7432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8655 YY= 0.3574 ZZ= 1.5082 XY= 0.6720 XZ= -5.0605 YZ= -3.7432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0122 YYY= 15.4638 ZZZ= 7.3860 XYY= -6.7646 XXY= -13.6349 XXZ= 17.0867 XZZ= -9.7648 YZZ= -4.0980 YYZ= 6.5661 XYZ= 3.9898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.8621 YYYY= -398.7761 ZZZZ= -285.6921 XXXY= 38.5683 XXXZ= -51.4037 YYYX= -17.7842 YYYZ= -21.2088 ZZZX= -18.0937 ZZZY= -12.3910 XXYY= -252.3049 XXZZ= -236.7419 YYZZ= -107.1602 XXYZ= -12.1484 YYXZ= -20.9481 ZZXY= 16.5955 N-N= 4.862545687829D+02 E-N=-2.001739859961D+03 KE= 4.375768508813D+02 Exact polarizability: 78.931 -1.708 75.884 -3.720 0.426 69.892 Approx polarizability: 97.050 -2.173 112.574 -7.938 4.239 102.514 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000364434 -0.000004504 -0.000527378 2 6 0.000204300 -0.000000898 0.000327558 3 6 -0.000911503 0.000583597 0.002079162 4 8 0.000207143 -0.000551922 -0.001070160 5 1 0.000043804 -0.000093988 -0.000160653 6 1 0.000251344 0.000115630 0.000369723 7 1 -0.000075730 -0.000046706 0.000021249 8 8 0.000667575 -0.000134872 -0.001789041 9 1 -0.000013262 0.000047755 0.000630366 10 6 -0.000149147 -0.000038577 0.000137333 11 1 0.000048684 0.000136293 -0.000023899 12 1 0.000087438 -0.000110012 -0.000218117 13 6 0.000002549 0.000012173 0.000275824 14 1 0.000090100 0.000101254 -0.000104286 15 6 -0.000054882 -0.000010986 0.000145948 16 1 -0.000089484 0.000056829 0.000116532 17 1 0.000100719 -0.000139664 -0.000244437 18 1 0.000010312 0.000126424 -0.000019931 19 6 -0.000066149 -0.000172626 0.000047674 20 1 0.000102178 0.000209060 -0.000067647 21 1 -0.000141301 -0.000080297 -0.000020047 22 1 0.000049745 -0.000003964 0.000094228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079162 RMS 0.000433363 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 8.5818530609D-04 Isotropic polarizability= 74.93 Bohr**3. 1 2 3 1 0.789703D+02 2 -0.172549D+01 0.758719D+02 3 -0.372418D+01 0.458616D+00 0.699520D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6567636803D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 43 D= 1.0499655699D-03 Max difference in off-diagonal hyperpolarizabilities= 3.9529153950D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.613815D+02 K= 2 block: 1 2 1 -0.556807D+02 2 0.287192D+02 0.447120D+02 K= 3 block: 1 2 3 1 0.205526D+02 2 -0.918145D+01 -0.607261D+01 3 -0.277959D+01 0.175771D+02 0.337150D+02 Full mass-weighted force constant matrix: Low frequencies --- -23.3690 -17.3540 -0.0005 -0.0004 0.0006 7.1747 Low frequencies --- 38.0005 51.7691 96.1568 Diagonal vibrational polarizability: 36.9494934 10.8938378 30.4249360 Diagonal vibrational hyperpolarizability: -332.9226875 -28.1046962 -47.9102848 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 -- 36.8799 51.6561 96.1392 Red. masses -- 3.7890 4.7201 3.8182 Frc consts -- 0.0030 0.0074 0.0208 IR Inten -- 0.3631 1.6035 0.4652 Raman Activ -- 0.3688 0.9385 0.6593 Depolar (P) -- 0.7477 0.7391 0.7431 Depolar (U) -- 0.8557 0.8500 0.8526 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 -0.04 0.03 0.06 0.09 -0.10 0.05 0.07 2 6 -0.01 -0.04 0.01 0.01 0.04 0.06 -0.06 0.08 -0.06 3 6 -0.03 0.00 0.07 0.01 0.01 -0.02 0.09 0.03 0.00 4 8 0.09 -0.04 0.20 0.25 -0.01 0.06 0.26 0.02 0.05 5 1 -0.02 -0.09 0.02 0.03 0.09 0.05 -0.15 0.11 -0.08 6 1 0.06 -0.03 -0.04 0.08 0.09 0.18 -0.16 0.09 0.07 7 1 0.00 0.02 -0.05 -0.03 -0.02 0.09 -0.04 0.00 0.10 8 8 -0.18 0.09 -0.04 -0.28 -0.02 -0.17 0.09 -0.02 0.00 9 1 -0.16 0.11 0.02 -0.23 -0.06 -0.20 0.24 -0.06 0.06 10 6 0.00 -0.05 0.00 0.01 -0.01 0.08 0.00 0.08 -0.16 11 1 -0.03 -0.01 0.05 0.01 0.01 0.11 0.05 -0.02 -0.27 12 1 0.01 -0.12 0.03 0.02 -0.04 0.09 0.05 0.23 -0.19 13 6 0.02 -0.04 -0.10 0.02 0.00 0.04 -0.12 -0.01 -0.03 14 1 0.01 -0.14 -0.26 0.09 0.04 0.16 -0.25 0.04 -0.06 15 6 -0.04 -0.13 0.05 0.11 0.06 -0.15 -0.14 -0.13 0.08 16 1 -0.02 -0.12 -0.04 0.12 0.07 -0.15 -0.23 -0.21 0.15 17 1 -0.11 -0.31 0.10 0.23 0.18 -0.16 -0.21 -0.12 0.06 18 1 -0.04 -0.02 0.23 0.07 0.00 -0.30 -0.01 -0.18 0.14 19 6 0.13 0.19 -0.16 -0.15 -0.12 0.04 -0.05 -0.09 0.02 20 1 0.18 0.31 0.01 -0.28 -0.17 -0.10 0.15 -0.15 0.05 21 1 0.17 0.28 -0.32 -0.20 -0.21 0.21 -0.07 0.04 -0.07 22 1 0.12 0.17 -0.22 -0.10 -0.07 0.00 -0.18 -0.22 0.11 4 5 6 A A A Frequencies -- 151.1023 226.4341 235.6260 Red. masses -- 3.0811 1.5080 1.2110 Frc consts -- 0.0414 0.0456 0.0396 IR Inten -- 0.7346 3.0736 0.1659 Raman Activ -- 0.3185 0.3397 0.1871 Depolar (P) -- 0.6371 0.2737 0.6162 Depolar (U) -- 0.7783 0.4298 0.7626 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 0.19 0.05 0.07 0.03 0.04 0.05 -0.02 2 6 -0.05 -0.01 0.00 -0.02 0.00 -0.05 -0.01 0.00 -0.01 3 6 -0.07 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 4 8 -0.08 0.00 -0.01 0.03 -0.01 0.02 0.03 0.00 0.00 5 1 -0.20 0.02 -0.05 -0.03 0.02 -0.06 -0.01 0.00 -0.01 6 1 0.01 0.08 0.25 0.15 0.10 0.18 0.08 0.01 -0.05 7 1 0.11 -0.04 0.25 0.02 -0.05 0.06 0.08 0.09 -0.03 8 8 -0.10 -0.01 -0.02 0.06 0.03 0.00 0.03 -0.01 0.01 9 1 -0.12 -0.01 -0.04 0.12 0.04 0.07 0.07 -0.02 0.03 10 6 0.05 -0.04 -0.17 -0.04 -0.09 0.00 -0.03 -0.05 0.03 11 1 0.03 -0.11 -0.30 -0.01 -0.06 0.08 -0.02 -0.02 0.07 12 1 0.13 0.10 -0.19 -0.08 -0.15 0.01 -0.04 -0.09 0.04 13 6 0.06 -0.01 -0.05 -0.02 -0.06 -0.01 -0.01 -0.03 0.01 14 1 0.05 0.01 -0.03 0.03 -0.09 -0.02 0.03 -0.04 0.02 15 6 -0.02 0.12 0.01 -0.09 0.05 0.02 -0.04 0.06 -0.02 16 1 0.04 0.19 0.09 -0.02 0.12 0.08 0.23 0.24 -0.40 17 1 -0.12 0.14 -0.03 -0.17 0.05 0.00 0.01 -0.37 0.15 18 1 -0.06 0.13 0.00 -0.14 0.08 0.03 -0.37 0.38 0.19 19 6 0.22 -0.10 0.03 0.01 -0.02 -0.02 -0.02 -0.03 0.01 20 1 0.42 -0.16 0.07 -0.46 0.07 -0.18 0.20 -0.07 0.08 21 1 0.24 -0.01 -0.10 0.13 -0.43 0.17 -0.09 0.17 -0.09 22 1 0.11 -0.19 0.18 0.35 0.35 -0.09 -0.19 -0.21 0.03 7 8 9 A A A Frequencies -- 245.3345 263.1389 303.1720 Red. masses -- 1.3642 1.3790 2.3053 Frc consts -- 0.0484 0.0563 0.1248 IR Inten -- 27.6573 1.8357 22.4369 Raman Activ -- 1.3940 0.1873 0.9373 Depolar (P) -- 0.7481 0.5502 0.6921 Depolar (U) -- 0.8559 0.7098 0.8181 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.06 -0.02 -0.04 -0.06 0.03 -0.05 -0.08 0.16 2 6 -0.02 0.01 0.04 0.03 0.00 0.02 0.02 -0.02 -0.04 3 6 -0.02 0.00 0.04 0.02 0.00 0.02 0.04 -0.03 -0.08 4 8 0.02 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.07 0.02 5 1 -0.06 -0.04 0.04 0.01 -0.01 0.02 -0.01 0.12 -0.08 6 1 -0.08 -0.19 -0.58 -0.15 -0.06 -0.06 -0.39 -0.23 -0.41 7 1 0.48 0.53 -0.06 0.00 -0.02 0.02 0.51 0.26 0.19 8 8 -0.04 -0.10 0.05 -0.04 0.01 -0.02 0.06 0.15 -0.12 9 1 0.00 -0.14 -0.01 -0.11 0.02 -0.06 -0.01 0.23 0.00 10 6 0.00 0.00 -0.02 0.06 0.07 -0.06 -0.01 -0.03 0.03 11 1 0.00 -0.02 -0.06 0.06 0.00 -0.18 -0.01 0.02 0.13 12 1 0.04 0.04 -0.02 0.11 0.20 -0.09 -0.09 -0.13 0.04 13 6 0.00 0.00 -0.01 0.03 0.04 0.00 0.00 -0.01 0.02 14 1 -0.01 0.00 -0.01 -0.02 0.07 0.00 0.02 -0.02 0.02 15 6 -0.02 0.01 0.01 0.03 -0.04 0.05 0.00 0.02 0.01 16 1 -0.05 0.00 0.09 0.15 0.01 -0.30 0.00 0.03 0.05 17 1 -0.05 0.07 -0.03 0.07 -0.44 0.20 -0.01 0.06 -0.01 18 1 0.02 -0.04 -0.02 -0.13 0.21 0.30 0.00 0.00 -0.02 19 6 0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.04 0.02 0.00 20 1 -0.10 0.02 -0.04 -0.32 -0.01 -0.16 0.01 0.03 0.04 21 1 0.03 -0.09 0.03 0.02 -0.28 0.20 -0.08 0.10 -0.01 22 1 0.08 0.08 -0.02 0.18 0.20 -0.02 -0.09 -0.04 -0.04 10 11 12 A A A Frequencies -- 313.2256 368.1226 431.1897 Red. masses -- 2.6999 2.6978 2.1807 Frc consts -- 0.1561 0.2154 0.2389 IR Inten -- 2.3608 2.2198 0.6869 Raman Activ -- 1.8648 0.5324 1.8072 Depolar (P) -- 0.5635 0.4504 0.0737 Depolar (U) -- 0.7208 0.6211 0.1372 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 0.03 0.04 0.01 0.12 0.01 -0.01 0.08 -0.01 2 6 0.07 -0.07 -0.02 -0.12 -0.02 -0.10 -0.05 0.02 -0.03 3 6 0.02 -0.08 0.00 -0.07 -0.05 -0.06 -0.04 -0.03 -0.04 4 8 -0.05 -0.09 0.03 -0.01 -0.09 0.05 -0.02 -0.07 0.05 5 1 0.01 -0.09 -0.03 -0.16 0.02 -0.12 -0.03 0.07 -0.04 6 1 0.37 0.04 0.23 0.13 0.08 0.05 0.05 0.06 0.01 7 1 0.17 -0.09 0.08 0.12 0.10 0.04 0.01 0.08 -0.01 8 8 0.00 -0.03 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 9 1 -0.07 -0.01 -0.04 0.20 -0.03 0.12 0.12 -0.04 0.06 10 6 0.05 0.04 -0.10 -0.08 0.00 -0.06 -0.05 0.04 0.04 11 1 0.04 -0.07 -0.29 -0.08 -0.06 -0.15 -0.21 0.25 0.26 12 1 0.06 0.25 -0.17 -0.16 0.12 -0.13 -0.13 -0.25 0.12 13 6 -0.01 0.06 0.02 -0.03 0.05 0.11 0.11 0.14 -0.10 14 1 -0.06 0.08 0.02 -0.03 0.06 0.12 0.11 0.14 -0.10 15 6 -0.05 0.05 0.07 0.14 -0.10 -0.05 0.08 0.00 0.11 16 1 -0.08 0.04 0.18 0.07 -0.21 -0.34 -0.05 -0.11 0.16 17 1 -0.14 0.09 0.03 0.45 -0.17 0.06 -0.09 -0.12 0.10 18 1 0.01 0.02 0.10 0.13 -0.11 -0.10 0.29 0.02 0.33 19 6 -0.18 0.09 -0.03 0.04 0.10 0.13 0.00 -0.09 -0.07 20 1 -0.13 0.09 0.00 -0.02 0.17 0.19 0.05 -0.31 -0.31 21 1 -0.32 0.28 0.01 0.12 0.03 0.07 -0.12 -0.11 0.13 22 1 -0.30 -0.06 -0.19 0.12 0.19 0.13 -0.11 -0.20 0.04 13 14 15 A A A Frequencies -- 438.3022 536.1086 601.1665 Red. masses -- 2.8376 3.6602 2.7711 Frc consts -- 0.3212 0.6198 0.5901 IR Inten -- 0.1520 13.8304 47.7699 Raman Activ -- 3.8259 3.0394 2.5540 Depolar (P) -- 0.4272 0.2544 0.3801 Depolar (U) -- 0.5987 0.4057 0.5508 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.00 0.03 -0.12 0.14 -0.06 -0.04 0.08 -0.04 2 6 0.09 0.01 0.06 0.02 0.18 0.05 -0.11 -0.04 0.19 3 6 0.07 -0.06 0.01 0.04 -0.05 -0.07 -0.01 -0.15 0.03 4 8 -0.05 -0.08 0.03 -0.11 -0.15 0.15 0.07 -0.09 -0.14 5 1 0.18 0.03 0.07 0.11 0.32 0.03 -0.06 -0.02 0.20 6 1 0.16 -0.02 0.04 -0.18 0.16 -0.10 0.25 -0.04 0.00 7 1 0.12 0.02 0.03 -0.30 0.19 -0.12 -0.19 0.22 -0.12 8 8 0.01 -0.01 -0.04 0.05 -0.09 -0.09 0.06 0.13 0.00 9 1 -0.16 0.04 -0.11 0.07 -0.14 -0.18 -0.48 0.44 0.17 10 6 -0.05 0.15 0.07 0.14 0.05 0.05 -0.02 0.00 0.03 11 1 -0.11 0.24 0.17 0.31 -0.10 -0.06 -0.08 -0.14 -0.25 12 1 -0.05 0.00 0.13 0.31 0.20 0.04 0.21 0.24 0.00 13 6 -0.15 0.10 -0.08 0.02 -0.13 0.03 0.01 0.00 -0.01 14 1 -0.24 0.13 -0.10 0.00 -0.12 0.03 0.04 -0.02 -0.01 15 6 -0.13 -0.05 -0.13 -0.02 0.02 0.00 0.01 0.00 0.01 16 1 -0.17 -0.10 -0.26 0.11 0.16 0.09 0.01 0.00 0.04 17 1 -0.02 -0.09 -0.08 -0.08 0.11 -0.05 -0.02 0.00 0.00 18 1 -0.12 -0.05 -0.12 -0.16 0.04 -0.10 0.04 0.00 0.03 19 6 0.08 -0.03 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.02 20 1 0.17 -0.12 -0.02 -0.04 0.10 0.07 0.01 -0.02 -0.04 21 1 0.28 -0.24 -0.09 0.01 0.03 -0.08 0.01 -0.02 -0.02 22 1 0.15 0.09 0.38 0.05 0.01 -0.16 0.01 -0.01 -0.02 16 17 18 A A A Frequencies -- 622.5472 774.0689 793.6962 Red. masses -- 1.2580 3.3112 3.4830 Frc consts -- 0.2873 1.1690 1.2928 IR Inten -- 72.6520 49.2856 27.2901 Raman Activ -- 4.0980 1.4361 3.2154 Depolar (P) -- 0.7254 0.0205 0.1092 Depolar (U) -- 0.8409 0.0401 0.1969 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.00 -0.08 0.09 -0.03 -0.02 0.00 0.00 2 6 0.01 -0.01 0.06 0.02 0.02 -0.08 -0.08 -0.07 0.15 3 6 -0.07 -0.01 -0.04 0.27 -0.12 0.20 0.23 0.09 0.09 4 8 0.00 -0.01 -0.03 -0.06 -0.04 -0.10 -0.09 0.10 0.06 5 1 0.08 0.01 0.07 -0.21 -0.07 -0.11 -0.09 -0.11 0.16 6 1 0.01 -0.04 -0.02 0.05 0.09 0.07 0.31 -0.14 0.03 7 1 -0.04 0.01 -0.02 0.05 0.06 0.02 -0.07 0.17 -0.06 8 8 -0.05 0.03 -0.03 -0.12 0.04 0.01 0.05 -0.04 -0.20 9 1 0.78 -0.09 0.54 0.29 0.04 0.43 0.39 -0.23 -0.30 10 6 0.03 0.03 0.03 0.03 0.02 -0.09 -0.15 -0.09 0.00 11 1 0.01 -0.04 -0.09 0.12 0.24 0.36 -0.22 -0.24 -0.29 12 1 0.12 0.13 0.02 -0.21 -0.39 0.00 -0.01 0.19 -0.06 13 6 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 14 1 -0.02 0.01 -0.02 -0.05 0.01 0.03 0.14 -0.06 0.01 15 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.03 0.02 0.02 16 1 -0.01 0.01 0.01 0.05 0.04 0.00 -0.06 -0.08 -0.02 17 1 -0.03 0.01 -0.02 0.02 0.02 0.00 0.07 -0.03 0.05 18 1 -0.02 0.00 -0.01 -0.06 0.00 -0.04 0.13 -0.01 0.07 19 6 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 -0.03 20 1 0.01 -0.01 -0.01 -0.07 0.08 0.10 0.04 -0.05 -0.06 21 1 0.02 -0.02 -0.02 -0.04 0.06 0.03 0.02 -0.03 -0.03 22 1 0.01 0.00 0.02 0.01 0.01 -0.09 -0.01 -0.01 0.03 19 20 21 A A A Frequencies -- 827.7392 895.0865 925.2078 Red. masses -- 2.5744 1.6202 1.5794 Frc consts -- 1.0393 0.7648 0.7966 IR Inten -- 8.3564 137.4092 35.8261 Raman Activ -- 7.6457 1.8893 2.2099 Depolar (P) -- 0.1576 0.5701 0.4037 Depolar (U) -- 0.2723 0.7262 0.5752 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 -0.14 0.01 -0.05 0.05 -0.03 0.02 2 6 0.00 -0.01 -0.06 -0.02 -0.08 -0.01 -0.07 -0.03 0.08 3 6 0.01 -0.01 0.01 -0.03 0.03 -0.01 -0.05 0.02 -0.01 4 8 0.00 0.00 -0.01 0.01 0.03 0.01 0.00 0.02 0.02 5 1 0.09 -0.03 -0.03 0.03 -0.13 0.01 -0.23 -0.09 0.07 6 1 0.11 -0.01 0.10 0.54 -0.08 0.34 0.09 -0.11 -0.07 7 1 0.27 -0.07 0.09 0.63 0.03 0.17 -0.24 0.08 -0.09 8 8 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.04 -0.01 -0.06 9 1 -0.01 0.00 0.03 0.02 -0.03 -0.07 0.02 0.00 -0.06 10 6 -0.11 0.16 0.05 0.07 0.06 0.05 0.04 0.08 -0.09 11 1 -0.05 0.07 -0.05 0.07 0.06 0.04 -0.20 0.39 0.22 12 1 -0.23 0.31 -0.03 0.13 0.02 0.08 -0.03 -0.36 0.05 13 6 -0.08 -0.09 0.09 0.05 -0.01 -0.01 0.02 -0.03 -0.01 14 1 -0.19 -0.05 0.06 -0.01 0.00 -0.04 -0.27 0.17 0.06 15 6 0.11 0.02 0.11 -0.03 -0.03 -0.03 0.01 -0.03 0.01 16 1 0.29 0.19 0.10 0.04 0.05 0.05 0.17 0.13 0.07 17 1 0.25 0.19 0.09 -0.14 -0.01 -0.07 -0.03 0.06 -0.04 18 1 -0.13 0.01 -0.12 -0.10 0.01 -0.03 -0.17 0.01 -0.09 19 6 0.03 -0.11 -0.19 0.00 0.02 0.03 0.01 -0.04 0.04 20 1 0.04 0.04 -0.01 -0.02 0.00 0.00 -0.14 0.18 0.23 21 1 0.15 -0.09 -0.40 -0.04 0.03 0.11 -0.05 0.12 -0.02 22 1 0.12 -0.03 -0.25 -0.02 -0.01 0.00 0.08 0.00 -0.29 22 23 24 A A A Frequencies -- 941.1305 970.4792 979.6783 Red. masses -- 1.1856 2.0088 1.4398 Frc consts -- 0.6187 1.1147 0.8142 IR Inten -- 8.7703 12.1826 3.6038 Raman Activ -- 1.1498 6.2582 5.6003 Depolar (P) -- 0.7493 0.7440 0.7500 Depolar (U) -- 0.8567 0.8532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 -0.06 0.01 -0.02 0.02 0.00 0.01 2 6 0.02 0.00 0.00 0.03 -0.01 0.05 -0.03 -0.01 -0.02 3 6 0.00 0.00 -0.01 -0.04 0.01 -0.01 0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.05 0.01 0.01 -0.06 -0.03 0.04 -0.07 -0.04 -0.02 6 1 0.03 0.00 0.03 0.16 -0.04 0.08 -0.04 0.00 -0.04 7 1 0.07 0.00 0.02 0.07 0.07 0.00 -0.07 0.00 -0.02 8 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.00 0.12 -0.10 -0.06 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.17 0.01 0.17 0.01 0.00 -0.01 12 1 0.04 -0.03 0.02 0.17 -0.36 0.04 -0.01 0.01 0.00 13 6 -0.03 -0.01 -0.03 -0.14 0.05 -0.02 -0.03 -0.04 -0.08 14 1 0.10 0.15 0.31 -0.26 0.09 -0.05 -0.10 -0.13 -0.27 15 6 0.06 0.04 -0.05 0.03 0.09 0.11 0.11 -0.05 0.02 16 1 -0.09 -0.07 0.15 -0.11 -0.10 -0.22 0.40 0.28 0.30 17 1 -0.31 -0.20 -0.06 0.50 0.13 0.23 -0.19 0.10 -0.11 18 1 0.30 0.13 0.34 0.11 -0.07 -0.07 -0.17 0.09 -0.01 19 6 -0.06 -0.05 0.02 -0.05 0.00 -0.06 -0.09 0.07 0.04 20 1 0.00 0.23 0.39 0.08 -0.03 -0.03 0.15 -0.12 -0.06 21 1 0.19 -0.04 -0.41 0.13 -0.13 -0.23 0.13 -0.18 -0.06 22 1 0.12 0.16 0.03 -0.01 0.08 0.21 -0.08 0.15 0.55 25 26 27 A A A Frequencies -- 1040.7643 1090.9621 1126.0658 Red. masses -- 2.7097 2.2246 1.7259 Frc consts -- 1.7293 1.5600 1.2894 IR Inten -- 31.1864 16.4007 49.0738 Raman Activ -- 2.3145 4.1816 1.7825 Depolar (P) -- 0.7173 0.7494 0.6633 Depolar (U) -- 0.8354 0.8567 0.7976 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.00 -0.03 -0.07 0.15 0.00 -0.01 -0.02 0.00 2 6 0.20 0.09 0.11 0.16 -0.16 0.02 0.08 0.05 0.08 3 6 -0.01 0.00 -0.06 -0.06 0.00 0.05 -0.09 -0.01 0.03 4 8 0.01 -0.03 0.00 0.01 0.03 0.00 0.01 0.01 0.01 5 1 0.48 0.29 0.11 0.15 -0.51 0.12 -0.20 -0.15 0.07 6 1 0.12 0.04 0.15 -0.52 0.34 -0.07 0.10 -0.03 0.06 7 1 0.25 0.02 0.06 -0.09 -0.06 0.06 0.02 0.06 -0.01 8 8 -0.02 0.01 0.05 0.04 -0.02 -0.06 0.04 -0.03 -0.06 9 1 0.00 -0.01 0.03 -0.01 0.05 0.06 -0.08 0.13 0.20 10 6 -0.18 -0.05 -0.14 0.00 -0.03 0.00 -0.04 0.06 -0.09 11 1 -0.38 0.03 -0.16 -0.24 0.03 -0.09 0.36 0.07 0.25 12 1 0.04 -0.17 -0.04 -0.13 0.02 -0.05 -0.45 -0.03 -0.16 13 6 -0.01 -0.05 -0.10 0.03 0.06 0.04 -0.01 -0.09 0.06 14 1 -0.13 -0.05 -0.19 -0.09 0.14 0.08 0.28 -0.26 0.02 15 6 0.06 -0.01 0.04 -0.02 -0.04 -0.01 0.01 0.03 -0.04 16 1 0.17 0.09 0.05 0.09 0.06 0.04 -0.12 -0.08 0.02 17 1 0.07 0.07 0.01 -0.07 0.04 -0.05 -0.08 -0.12 -0.01 18 1 -0.04 0.00 -0.04 -0.15 0.00 -0.07 0.19 0.04 0.14 19 6 0.01 0.01 0.09 -0.01 -0.01 -0.03 0.00 0.05 -0.03 20 1 -0.12 0.07 0.10 0.03 0.01 0.02 0.09 -0.13 -0.19 21 1 -0.11 0.11 0.18 0.05 -0.03 -0.11 0.00 -0.07 0.09 22 1 -0.02 -0.04 -0.13 0.02 0.02 0.00 -0.08 -0.02 0.17 28 29 30 A A A Frequencies -- 1134.4252 1187.1885 1204.6180 Red. masses -- 1.7962 2.2220 1.7613 Frc consts -- 1.3620 1.8452 1.5058 IR Inten -- 66.0271 59.8365 4.9690 Raman Activ -- 2.3980 4.4417 4.9759 Depolar (P) -- 0.7488 0.6952 0.7004 Depolar (U) -- 0.8564 0.8202 0.8238 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.02 0.03 -0.07 -0.05 0.01 0.00 0.00 2 6 0.06 -0.03 0.04 -0.05 0.17 0.02 -0.01 0.01 0.00 3 6 0.03 0.02 -0.09 -0.02 -0.02 0.07 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 5 1 -0.08 0.31 -0.09 0.05 0.13 0.05 0.03 -0.01 0.02 6 1 0.33 -0.21 -0.01 -0.04 0.08 0.11 -0.03 0.02 0.00 7 1 -0.25 0.30 -0.11 0.36 -0.22 0.09 0.04 -0.04 0.01 8 8 -0.04 0.04 0.08 0.03 -0.06 -0.07 0.00 0.00 0.00 9 1 0.10 -0.15 -0.22 -0.20 0.25 0.41 0.00 -0.01 -0.01 10 6 0.02 -0.04 -0.05 -0.02 -0.10 -0.03 -0.02 0.06 -0.02 11 1 -0.06 0.03 0.01 -0.04 -0.07 -0.01 -0.21 0.15 -0.04 12 1 -0.33 -0.04 -0.13 0.12 -0.08 0.00 -0.01 0.02 0.00 13 6 0.05 0.07 0.12 0.05 0.12 0.08 0.18 -0.05 -0.04 14 1 0.03 0.16 0.23 -0.01 0.28 0.27 0.40 -0.19 -0.07 15 6 -0.03 -0.07 -0.03 -0.02 -0.09 0.00 -0.10 0.01 0.07 16 1 0.08 0.06 0.07 0.16 0.10 0.06 -0.13 -0.08 -0.28 17 1 -0.16 0.01 -0.09 -0.12 0.08 -0.09 0.30 0.09 0.14 18 1 -0.20 0.00 -0.08 -0.29 -0.01 -0.13 -0.09 -0.18 -0.24 19 6 -0.02 0.01 -0.08 -0.02 -0.01 -0.05 -0.12 -0.02 0.01 20 1 0.13 -0.08 -0.11 0.08 -0.02 -0.03 0.13 0.08 0.26 21 1 0.10 -0.11 -0.15 0.07 -0.05 -0.14 0.15 -0.14 -0.28 22 1 0.00 0.06 0.15 0.04 0.06 0.05 0.06 0.20 0.28 31 32 33 A A A Frequencies -- 1242.8630 1275.0110 1328.5129 Red. masses -- 1.5363 1.4122 1.2993 Frc consts -- 1.3982 1.3526 1.3511 IR Inten -- 36.2331 18.4573 11.2572 Raman Activ -- 2.0708 4.1428 1.1773 Depolar (P) -- 0.6758 0.7014 0.6181 Depolar (U) -- 0.8066 0.8245 0.7640 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 0.03 -0.01 0.01 0.02 0.00 0.02 0.03 2 6 0.08 -0.03 -0.06 0.00 -0.07 -0.06 -0.01 -0.06 -0.03 3 6 -0.04 -0.01 0.04 0.00 -0.01 0.03 -0.03 -0.02 0.04 4 8 0.00 0.05 0.02 -0.01 0.05 0.02 0.01 0.01 0.00 5 1 -0.15 0.30 -0.20 0.29 0.42 -0.14 0.39 0.07 0.01 6 1 0.24 -0.17 -0.02 0.09 -0.08 -0.05 0.05 -0.07 -0.06 7 1 -0.24 0.25 -0.10 -0.15 0.11 -0.05 -0.15 0.08 -0.03 8 8 0.02 -0.05 -0.04 0.01 -0.05 -0.03 0.01 0.01 -0.01 9 1 -0.16 0.19 0.33 -0.16 0.19 0.33 0.05 -0.05 -0.10 10 6 -0.01 -0.02 0.06 0.03 0.03 -0.01 -0.08 0.05 -0.06 11 1 0.22 -0.18 -0.02 -0.44 0.18 -0.13 0.45 -0.08 0.17 12 1 -0.25 0.22 -0.09 0.23 -0.11 0.09 0.39 -0.17 0.13 13 6 0.01 0.07 -0.09 0.00 -0.09 0.05 -0.03 0.03 -0.02 14 1 -0.02 -0.02 -0.24 -0.12 0.01 0.13 0.42 0.01 0.30 15 6 0.00 -0.01 0.03 0.00 0.04 -0.02 -0.01 -0.05 0.02 16 1 0.06 0.04 -0.04 -0.11 -0.06 0.01 0.13 0.08 0.02 17 1 0.06 0.08 0.01 -0.01 -0.10 0.03 0.05 0.10 -0.01 18 1 -0.06 -0.03 -0.06 0.11 0.01 0.06 -0.11 -0.02 -0.04 19 6 -0.01 -0.06 0.04 0.00 0.05 -0.03 0.00 0.01 0.00 20 1 -0.09 0.14 0.23 0.08 -0.09 -0.15 0.00 -0.03 -0.05 21 1 -0.03 0.10 -0.07 0.02 -0.09 0.08 0.02 0.00 -0.01 22 1 0.10 0.03 -0.13 -0.08 -0.02 0.12 -0.02 -0.02 -0.04 34 35 36 A A A Frequencies -- 1361.4371 1371.7488 1390.2021 Red. masses -- 1.3435 1.9131 1.3033 Frc consts -- 1.4672 2.1210 1.4841 IR Inten -- 7.7170 30.4848 2.4153 Raman Activ -- 5.9138 3.2257 9.7757 Depolar (P) -- 0.7488 0.7294 0.7268 Depolar (U) -- 0.8564 0.8435 0.8418 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 2 6 -0.07 -0.02 0.01 0.07 0.02 -0.02 0.06 0.01 -0.02 3 6 -0.03 -0.02 0.07 -0.13 -0.05 0.20 0.01 0.01 -0.02 4 8 0.00 0.00 -0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 5 1 0.57 0.24 0.08 -0.39 0.43 -0.23 -0.41 -0.09 -0.09 6 1 -0.05 0.02 -0.01 -0.05 0.08 0.09 0.04 -0.02 0.01 7 1 0.03 -0.05 0.02 0.07 0.01 -0.01 -0.04 0.04 -0.02 8 8 0.01 0.02 -0.02 0.04 0.05 -0.04 0.00 -0.01 0.01 9 1 0.08 -0.09 -0.17 0.25 -0.27 -0.52 -0.02 0.03 0.05 10 6 0.03 -0.01 -0.04 -0.02 -0.01 0.02 -0.05 0.01 -0.02 11 1 0.15 0.02 0.10 -0.16 0.03 -0.04 -0.13 0.06 -0.01 12 1 -0.19 -0.03 -0.09 0.14 0.08 0.04 0.55 -0.13 0.18 13 6 0.03 0.05 0.09 0.01 -0.03 -0.01 -0.02 0.07 0.11 14 1 -0.21 -0.25 -0.53 -0.09 0.10 0.11 0.16 -0.38 -0.40 15 6 0.01 0.02 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.03 16 1 -0.09 -0.06 0.01 0.00 0.01 0.01 -0.04 -0.03 0.10 17 1 -0.11 -0.06 -0.04 0.03 -0.02 0.02 -0.07 -0.03 -0.04 18 1 0.03 0.05 0.04 0.03 -0.01 0.01 -0.05 0.08 0.05 19 6 -0.02 -0.03 0.01 0.00 0.01 -0.02 -0.02 -0.03 0.01 20 1 0.02 0.00 0.07 0.02 0.01 0.00 0.00 -0.04 0.00 21 1 0.05 -0.01 -0.13 -0.04 0.00 0.07 0.07 0.00 -0.16 22 1 0.06 0.04 -0.10 0.00 0.02 0.10 0.06 0.02 -0.13 37 38 39 A A A Frequencies -- 1397.5618 1428.7302 1444.4201 Red. masses -- 1.4275 1.2638 1.4129 Frc consts -- 1.6427 1.5200 1.7368 IR Inten -- 0.6681 3.2056 19.8358 Raman Activ -- 7.6808 3.6562 3.5416 Depolar (P) -- 0.7474 0.7288 0.7456 Depolar (U) -- 0.8554 0.8431 0.8543 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.02 -0.05 2 6 -0.02 -0.03 0.04 0.01 0.01 -0.01 -0.01 -0.10 0.08 3 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.00 -0.05 4 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 5 1 0.00 0.28 -0.04 -0.01 -0.02 0.00 -0.28 0.48 -0.13 6 1 -0.10 0.10 0.03 0.02 -0.01 0.01 -0.26 0.20 0.01 7 1 0.13 -0.10 0.04 -0.01 0.02 -0.01 0.19 -0.21 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.03 0.04 0.07 10 6 0.11 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 0.00 11 1 -0.34 0.17 -0.07 -0.06 0.01 -0.03 0.26 -0.13 -0.02 12 1 -0.25 0.00 -0.09 -0.07 0.03 -0.02 -0.05 -0.11 0.04 13 6 -0.13 0.04 -0.02 -0.02 -0.01 -0.03 0.03 -0.01 -0.01 14 1 0.66 -0.31 0.06 0.07 0.03 0.10 -0.10 0.08 0.02 15 6 0.01 -0.03 0.01 0.08 0.03 0.06 -0.04 -0.01 -0.02 16 1 0.08 0.04 0.05 -0.21 -0.27 -0.24 0.10 0.13 0.05 17 1 0.03 0.10 -0.02 -0.41 -0.07 -0.05 0.16 0.02 0.03 18 1 -0.08 0.04 0.04 -0.28 -0.03 -0.34 0.15 -0.03 0.11 19 6 0.03 -0.03 0.00 -0.02 0.04 0.08 -0.03 0.02 0.06 20 1 -0.14 0.07 0.03 0.01 -0.26 -0.29 0.07 -0.22 -0.21 21 1 -0.07 0.11 0.02 0.23 -0.04 -0.28 0.16 -0.02 -0.21 22 1 0.00 -0.05 0.00 -0.03 -0.06 -0.35 0.03 0.03 -0.24 40 41 42 A A A Frequencies -- 1449.3407 1505.6460 1520.1383 Red. masses -- 1.3244 1.0895 1.0533 Frc consts -- 1.6391 1.4552 1.4341 IR Inten -- 2.3159 1.3886 1.0194 Raman Activ -- 2.2537 6.1317 26.1603 Depolar (P) -- 0.4684 0.6883 0.7500 Depolar (U) -- 0.6380 0.8154 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.07 -0.05 0.00 -0.02 0.01 0.00 -0.01 0.01 3 6 -0.03 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 -0.01 4 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.14 -0.26 0.07 -0.01 0.06 -0.01 -0.03 0.03 -0.01 6 1 0.15 -0.10 0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 7 1 -0.09 0.13 -0.03 0.01 -0.05 0.01 0.01 -0.03 0.01 8 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.03 -0.06 -0.01 0.01 0.02 0.00 0.00 0.01 10 6 0.04 -0.02 0.01 -0.01 -0.07 -0.03 0.00 -0.02 -0.01 11 1 -0.21 0.04 -0.08 -0.04 0.32 0.53 -0.02 0.13 0.21 12 1 -0.11 0.04 -0.04 0.22 0.55 -0.16 0.07 0.23 -0.07 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.06 -0.01 0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 15 6 -0.07 -0.03 -0.04 -0.01 0.01 0.00 0.01 -0.04 0.01 16 1 0.20 0.24 0.16 0.10 0.11 0.00 -0.06 -0.12 -0.25 17 1 0.35 0.09 0.05 -0.03 -0.14 0.05 -0.02 0.44 -0.17 18 1 0.24 0.00 0.27 0.12 -0.14 -0.10 -0.05 0.21 0.31 19 6 -0.02 0.03 0.08 0.02 0.01 0.01 -0.03 0.03 -0.01 20 1 0.03 -0.24 -0.24 -0.24 0.04 -0.08 0.37 0.00 0.19 21 1 0.22 -0.06 -0.27 0.09 0.03 -0.14 0.03 -0.33 0.25 22 1 -0.02 -0.04 -0.34 -0.12 -0.13 0.09 0.00 0.00 -0.28 43 44 45 A A A Frequencies -- 1525.4172 1534.9235 1542.2570 Red. masses -- 1.0521 1.0554 1.0457 Frc consts -- 1.4424 1.4649 1.4655 IR Inten -- 2.3798 1.7258 10.7680 Raman Activ -- 3.8929 28.5248 2.4852 Depolar (P) -- 0.7278 0.7381 0.7385 Depolar (U) -- 0.8424 0.8493 0.8496 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.01 -0.01 0.02 0.00 -0.03 0.03 -0.01 6 1 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 0.09 0.15 0.04 -0.02 0.00 0.02 -0.05 -0.06 12 1 0.02 0.17 -0.06 -0.02 0.01 0.00 -0.05 -0.06 0.01 13 6 -0.01 -0.01 -0.03 0.04 -0.01 -0.01 -0.01 0.03 -0.01 14 1 0.04 0.04 0.07 -0.05 0.05 0.01 0.06 -0.01 -0.03 15 6 0.02 0.02 -0.03 0.02 -0.02 -0.03 0.00 0.02 -0.01 16 1 -0.20 -0.11 0.48 -0.30 -0.26 0.22 0.01 0.06 0.26 17 1 0.27 -0.26 0.15 0.28 0.21 -0.02 0.07 -0.32 0.14 18 1 -0.30 0.12 -0.12 -0.37 0.36 0.22 -0.04 -0.10 -0.22 19 6 -0.03 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 -0.01 20 1 0.32 -0.17 -0.01 -0.37 0.11 -0.07 0.08 0.21 0.27 21 1 -0.16 0.12 0.12 0.15 -0.01 -0.20 0.22 -0.53 0.17 22 1 0.27 0.30 -0.13 -0.23 -0.23 0.17 -0.30 -0.33 -0.21 46 47 48 A A A Frequencies -- 1687.9086 1849.0413 3014.6122 Red. masses -- 1.0898 9.5900 1.0645 Frc consts -- 1.8294 19.3181 5.7000 IR Inten -- 32.0020 236.8669 14.3318 Raman Activ -- 7.8090 4.8344 97.5299 Depolar (P) -- 0.6566 0.2269 0.1738 Depolar (U) -- 0.7927 0.3699 0.2962 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.01 -0.01 -0.08 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.68 0.19 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 -0.42 -0.14 0.00 0.00 0.00 5 1 0.05 -0.03 0.01 0.06 0.24 -0.04 0.00 0.00 0.00 6 1 -0.26 0.41 0.50 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.68 -0.21 0.00 -0.04 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 9 1 -0.02 0.01 0.02 -0.18 0.22 0.37 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.06 0.00 11 1 0.01 0.02 0.03 0.05 -0.01 0.04 0.32 0.62 -0.40 12 1 0.02 0.02 0.00 0.02 0.00 0.00 -0.11 0.12 0.41 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 14 1 0.00 0.00 0.00 0.02 0.01 0.02 -0.15 -0.30 0.20 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.06 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 -0.01 21 1 0.00 0.01 0.00 0.02 0.02 -0.04 0.02 0.01 0.01 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 49 50 51 A A A Frequencies -- 3024.5703 3035.1804 3041.5574 Red. masses -- 1.0775 1.0368 1.0401 Frc consts -- 5.8076 5.6275 5.6694 IR Inten -- 17.1139 27.0027 34.0879 Raman Activ -- 60.5293 15.2313 173.8053 Depolar (P) -- 0.4139 0.0146 0.0060 Depolar (U) -- 0.5855 0.0287 0.0119 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.09 0.17 -0.11 0.02 0.04 -0.03 0.03 0.07 -0.05 12 1 -0.08 0.11 0.34 0.00 0.00 0.01 -0.03 0.04 0.12 13 6 -0.03 -0.05 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.34 0.65 -0.44 -0.01 -0.01 0.01 0.07 0.14 -0.10 15 6 0.01 0.01 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 16 1 -0.01 0.01 0.00 0.28 -0.32 0.04 0.19 -0.21 0.03 17 1 0.01 -0.01 -0.02 -0.13 0.14 0.41 -0.08 0.10 0.28 18 1 -0.08 -0.13 0.09 0.24 0.42 -0.28 0.14 0.24 -0.16 19 6 0.01 0.01 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.04 20 1 -0.07 -0.17 0.13 -0.13 -0.31 0.24 0.20 0.45 -0.35 21 1 0.03 0.02 0.02 0.17 0.10 0.09 -0.27 -0.16 -0.15 22 1 -0.03 0.03 -0.01 -0.20 0.19 -0.03 0.31 -0.28 0.05 52 53 54 A A A Frequencies -- 3060.1949 3098.3859 3103.7296 Red. masses -- 1.1013 1.1004 1.1003 Frc consts -- 6.0766 6.2241 6.2451 IR Inten -- 22.1052 9.8131 50.9164 Raman Activ -- 39.3666 21.9689 80.0227 Depolar (P) -- 0.5555 0.7468 0.5127 Depolar (U) -- 0.7143 0.8550 0.6779 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.05 -0.17 -0.01 0.02 0.06 0.02 -0.02 -0.08 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.20 -0.41 0.25 0.01 0.02 -0.01 -0.02 -0.04 0.02 12 1 -0.18 0.25 0.73 0.01 -0.01 -0.02 -0.01 0.02 0.05 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 -0.07 -0.14 0.10 0.02 0.04 -0.02 -0.06 -0.12 0.09 15 6 0.00 0.00 0.01 -0.01 -0.05 0.06 0.03 0.01 -0.05 16 1 -0.01 0.01 0.00 -0.25 0.26 -0.03 -0.01 0.02 -0.01 17 1 0.02 -0.02 -0.06 0.10 -0.14 -0.35 -0.13 0.17 0.46 18 1 0.04 0.07 -0.04 0.26 0.44 -0.28 -0.17 -0.30 0.19 19 6 0.00 -0.01 0.00 -0.01 0.05 -0.02 -0.02 0.06 -0.02 20 1 0.01 0.02 -0.02 -0.12 -0.26 0.21 -0.15 -0.32 0.26 21 1 0.03 0.02 0.02 -0.11 -0.05 -0.07 -0.08 -0.03 -0.05 22 1 -0.04 0.03 -0.01 0.35 -0.31 0.05 0.43 -0.38 0.06 55 56 57 A A A Frequencies -- 3109.4134 3111.2151 3127.7649 Red. masses -- 1.0972 1.0927 1.0996 Frc consts -- 6.2502 6.2319 6.3379 IR Inten -- 24.8431 51.5670 23.0910 Raman Activ -- 84.1276 54.2662 50.4934 Depolar (P) -- 0.7455 0.2811 0.5659 Depolar (U) -- 0.8542 0.4388 0.7228 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.04 0.01 -0.02 -0.06 0.00 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 0.15 0.52 -0.15 0.20 0.71 0.05 -0.07 -0.26 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.02 -0.05 0.03 -0.03 -0.06 0.03 0.00 0.01 0.00 12 1 -0.02 0.03 0.08 -0.03 0.04 0.13 0.01 -0.01 -0.03 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.06 0.04 0.00 0.00 0.00 -0.02 -0.03 0.02 15 6 -0.04 0.06 0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 16 1 0.43 -0.46 0.07 -0.30 0.32 -0.05 -0.01 0.01 0.00 17 1 0.10 -0.12 -0.36 -0.09 0.11 0.32 0.00 0.00 0.01 18 1 -0.08 -0.12 0.09 0.03 0.03 -0.03 0.00 -0.01 0.00 19 6 0.01 0.03 0.00 0.02 -0.01 0.01 0.08 0.02 0.03 20 1 -0.06 -0.14 0.12 0.01 0.02 -0.01 -0.05 -0.15 0.13 21 1 -0.15 -0.08 -0.09 -0.12 -0.07 -0.07 -0.66 -0.39 -0.39 22 1 0.09 -0.08 0.01 -0.16 0.15 -0.02 -0.26 0.25 -0.03 58 59 60 A A A Frequencies -- 3465.3260 3554.4683 3685.2866 Red. masses -- 1.0491 1.0928 1.0641 Frc consts -- 7.4225 8.1347 8.5147 IR Inten -- 0.7612 0.3501 51.6605 Raman Activ -- 97.2470 55.1080 126.7766 Depolar (P) -- 0.1180 0.7314 0.3069 Depolar (U) -- 0.2110 0.8449 0.4697 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.05 -0.02 0.03 0.02 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 6 1 0.29 0.56 -0.36 -0.28 -0.54 0.31 0.00 0.00 0.00 7 1 -0.18 0.17 0.64 -0.17 0.21 0.68 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.84 -0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 131.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 811.591261773.968891974.83987 X 0.99984 -0.01787 0.00075 Y 0.01786 0.99982 0.00614 Z -0.00086 -0.00613 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10672 0.04882 0.04386 Rotational constants (GHZ): 2.22371 1.01735 0.91387 Zero-point vibrational energy 508999.8 (Joules/Mol) 121.65387 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.06 74.32 138.32 217.40 325.79 (Kelvin) 339.01 352.98 378.60 436.20 450.66 529.65 620.39 630.62 771.34 864.94 895.71 1113.71 1141.95 1190.93 1287.83 1331.17 1354.08 1396.30 1409.54 1497.43 1569.65 1620.16 1632.18 1708.10 1733.17 1788.20 1834.45 1911.43 1958.80 1973.64 2000.19 2010.78 2055.62 2078.20 2085.28 2166.29 2187.14 2194.73 2208.41 2218.96 2428.52 2660.35 4337.35 4351.68 4366.94 4376.12 4402.93 4457.88 4465.57 4473.75 4476.34 4500.15 4985.83 5114.08 5302.30 Zero-point correction= 0.193868 (Hartree/Particle) Thermal correction to Energy= 0.204706 Thermal correction to Enthalpy= 0.205650 Thermal correction to Gibbs Free Energy= 0.157066 Sum of electronic and zero-point Energies= -441.482251 Sum of electronic and thermal Energies= -441.471413 Sum of electronic and thermal Enthalpies= -441.470469 Sum of electronic and thermal Free Energies= -441.519053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.455 39.045 102.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.525 Rotational 0.889 2.981 29.432 Vibrational 126.677 33.084 32.297 Vibration 1 0.594 1.982 5.420 Vibration 2 0.596 1.977 4.753 Vibration 3 0.603 1.952 3.531 Vibration 4 0.619 1.901 2.658 Vibration 5 0.650 1.801 1.907 Vibration 6 0.655 1.786 1.836 Vibration 7 0.660 1.771 1.764 Vibration 8 0.670 1.740 1.641 Vibration 9 0.695 1.668 1.399 Vibration 10 0.701 1.648 1.345 Vibration 11 0.741 1.538 1.088 Vibration 12 0.792 1.402 0.855 Vibration 13 0.798 1.387 0.832 Vibration 14 0.891 1.170 0.574 Vibration 15 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.568444D-72 -72.245312 -166.350979 Total V=0 0.846235D+17 16.927491 38.976989 Vib (Bot) 0.159625D-85 -85.796899 -197.554660 Vib (Bot) 1 0.561150D+01 0.749079 1.724818 Vib (Bot) 2 0.400126D+01 0.602196 1.386608 Vib (Bot) 3 0.213626D+01 0.329653 0.759055 Vib (Bot) 4 0.134150D+01 0.127592 0.293791 Vib (Bot) 5 0.871174D+00 -0.059895 -0.137913 Vib (Bot) 6 0.833815D+00 -0.078930 -0.181743 Vib (Bot) 7 0.797278D+00 -0.098390 -0.226552 Vib (Bot) 8 0.736989D+00 -0.132539 -0.305183 Vib (Bot) 9 0.626166D+00 -0.203311 -0.468140 Vib (Bot) 10 0.602561D+00 -0.219999 -0.506566 Vib (Bot) 11 0.495194D+00 -0.305225 -0.702806 Vib (Bot) 12 0.403713D+00 -0.393927 -0.907051 Vib (Bot) 13 0.394943D+00 -0.403465 -0.929013 Vib (Bot) 14 0.296614D+00 -0.527808 -1.215323 Vib (Bot) 15 0.248085D+00 -0.605399 -1.393982 Vib (V=0) 0.237632D+04 3.375905 7.773308 Vib (V=0) 1 0.613373D+01 0.787725 1.813803 Vib (V=0) 2 0.453237D+01 0.656326 1.511246 Vib (V=0) 3 0.269399D+01 0.430396 0.991023 Vib (V=0) 4 0.193165D+01 0.285929 0.658376 Vib (V=0) 5 0.150446D+01 0.177381 0.408436 Vib (V=0) 6 0.147224D+01 0.167978 0.386784 Vib (V=0) 7 0.144109D+01 0.158691 0.365400 Vib (V=0) 8 0.139059D+01 0.143199 0.329729 Vib (V=0) 9 0.130130D+01 0.114378 0.263365 Vib (V=0) 10 0.128299D+01 0.108225 0.249197 Vib (V=0) 11 0.120372D+01 0.080524 0.185414 Vib (V=0) 12 0.114264D+01 0.057909 0.133340 Vib (V=0) 13 0.113717D+01 0.055824 0.128539 Vib (V=0) 14 0.108136D+01 0.033970 0.078220 Vib (V=0) 15 0.105816D+01 0.024553 0.056535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589974D+08 7.770833 17.893003 Rotational 0.603607D+06 5.780754 13.310678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000847 0.000018374 0.000006062 2 6 -0.000005356 0.000013951 0.000000462 3 6 -0.000001572 0.000005816 0.000003196 4 8 0.000000683 -0.000005637 0.000011377 5 1 0.000000691 0.000006676 0.000012040 6 1 -0.000002911 0.000023793 0.000004574 7 1 -0.000003882 0.000020655 -0.000004241 8 8 0.000002027 0.000006630 -0.000002425 9 1 -0.000000406 0.000002291 -0.000002316 10 6 -0.000001727 0.000002156 -0.000002761 11 1 -0.000001067 0.000007356 -0.000004760 12 1 -0.000001189 0.000006879 -0.000010957 13 6 0.000003979 -0.000007909 -0.000000844 14 1 -0.000000923 -0.000012780 -0.000000993 15 6 0.000000717 -0.000009032 -0.000010834 16 1 0.000001062 -0.000018972 -0.000010184 17 1 0.000000320 -0.000008590 -0.000018157 18 1 0.000000086 -0.000007615 -0.000011373 19 6 0.000004036 -0.000011533 0.000010150 20 1 0.000001102 -0.000007015 0.000010094 21 1 0.000000686 -0.000008020 0.000013643 22 1 0.000004490 -0.000017474 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023793 RMS 0.000008640 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000001( 1) 0.000018( 23) 0.000006( 45) 2 C -0.000005( 2) 0.000014( 24) 0.000000( 46) 3 C -0.000002( 3) 0.000006( 25) 0.000003( 47) 4 O 0.000001( 4) -0.000006( 26) 0.000011( 48) 5 H 0.000001( 5) 0.000007( 27) 0.000012( 49) 6 H -0.000003( 6) 0.000024( 28) 0.000005( 50) 7 H -0.000004( 7) 0.000021( 29) -0.000004( 51) 8 O 0.000002( 8) 0.000007( 30) -0.000002( 52) 9 H 0.000000( 9) 0.000002( 31) -0.000002( 53) 10 C -0.000002( 10) 0.000002( 32) -0.000003( 54) 11 H -0.000001( 11) 0.000007( 33) -0.000005( 55) 12 H -0.000001( 12) 0.000007( 34) -0.000011( 56) 13 C 0.000004( 13) -0.000008( 35) -0.000001( 57) 14 H -0.000001( 14) -0.000013( 36) -0.000001( 58) 15 C 0.000001( 15) -0.000009( 37) -0.000011( 59) 16 H 0.000001( 16) -0.000019( 38) -0.000010( 60) 17 H 0.000000( 17) -0.000009( 39) -0.000018( 61) 18 H 0.000000( 18) -0.000008( 40) -0.000011( 62) 19 C 0.000004( 19) -0.000012( 41) 0.000010( 63) 20 H 0.000001( 20) -0.000007( 42) 0.000010( 64) 21 H 0.000001( 21) -0.000008( 43) 0.000014( 65) 22 H 0.000004( 22) -0.000017( 44) 0.000008( 66) ------------------------------------------------------------------------ Internal Forces: Max 0.000023793 RMS 0.000008640 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 --- 0.00023 0.00065 0.00165 0.00224 0.00271 Eigenvalues --- 0.00293 0.00356 0.00664 0.00899 0.01168 Eigenvalues --- 0.01504 0.01614 0.02097 0.03359 0.04201 Eigenvalues --- 0.04311 0.04636 0.05226 0.05482 0.05746 Eigenvalues --- 0.06035 0.06514 0.07174 0.07641 0.07977 Eigenvalues --- 0.09163 0.09404 0.10361 0.11091 0.11563 Eigenvalues --- 0.12462 0.12582 0.14730 0.16964 0.17604 Eigenvalues --- 0.18164 0.19902 0.22261 0.28257 0.33155 Eigenvalues --- 0.37546 0.39856 0.48449 0.54430 0.56822 Eigenvalues --- 0.62739 0.68190 0.71627 0.72157 0.75994 Eigenvalues --- 0.77336 0.78980 0.81763 0.83846 0.86029 Eigenvalues --- 0.89316 0.91229 0.99806 1.07297 1.70942 Angle between quadratic step and forces= 83.38 degrees. Linear search not attempted -- first point. TrRot= -0.000114 0.000237 0.000005 -0.747675 -0.000095 0.747790 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.10500 0.00000 0.00000 0.00077 0.00092 0.10592 Y1 0.56401 0.00002 0.00000 -0.00082 -0.00088 0.56314 Z1 -4.71496 0.00001 0.00000 -0.00030 -0.00033 -4.71529 X2 -0.08747 -0.00001 0.00000 -0.00053 -0.00061 -0.08808 Y2 0.89306 0.00001 0.00000 -0.00004 0.00006 0.89313 Z2 -1.96659 0.00000 0.00000 -0.00046 -0.00052 -1.96711 X3 2.54058 0.00000 0.00000 -0.00087 -0.00107 2.53951 Y3 1.30629 0.00001 0.00000 0.00118 0.00166 1.30795 Z3 -0.87615 0.00000 0.00000 -0.00008 0.00002 -0.87613 X4 3.11703 0.00000 0.00000 -0.00061 -0.00111 3.11593 Y4 2.90949 -0.00001 0.00000 0.00481 0.00545 2.91494 Z4 0.65076 0.00001 0.00000 -0.00401 -0.00398 0.64679 X5 -1.10873 0.00000 0.00000 -0.00095 -0.00125 -1.10998 Y5 2.65539 0.00001 0.00000 -0.00008 -0.00008 2.65531 Z5 -1.62187 0.00001 0.00000 -0.00145 -0.00169 -1.62356 X6 -1.66330 0.00000 0.00000 0.00103 0.00126 -1.66204 Y6 0.34407 0.00002 0.00000 0.00049 0.00019 0.34426 Z6 -5.44570 0.00000 0.00000 -0.00131 -0.00144 -5.44714 X7 1.06718 0.00000 0.00000 -0.00021 0.00016 1.06734 Y7 -1.05962 0.00002 0.00000 -0.00159 -0.00156 -1.06118 Z7 -5.09822 0.00000 0.00000 0.00056 0.00071 -5.09751 X8 4.21610 0.00000 0.00000 -0.00138 -0.00132 4.21478 Y8 -0.43571 0.00001 0.00000 -0.00181 -0.00120 -0.43692 Z8 -1.73942 0.00000 0.00000 0.00489 0.00521 -1.73420 X9 5.82571 0.00000 0.00000 -0.00142 -0.00146 5.82425 Y9 -0.04252 0.00000 0.00000 -0.00035 0.00050 -0.04202 Z9 -0.93016 0.00000 0.00000 0.00425 0.00467 -0.92550 X10 -1.43190 0.00000 0.00000 -0.00058 -0.00051 -1.43241 Y10 -1.30363 0.00000 0.00000 0.00007 0.00010 -1.30353 Z10 -0.56669 0.00000 0.00000 -0.00052 -0.00054 -0.56722 X11 -3.33780 0.00000 0.00000 -0.00087 -0.00072 -3.33852 Y11 -1.46421 0.00001 0.00000 0.00066 0.00042 -1.46378 Z11 -1.38440 0.00000 0.00000 0.00003 -0.00011 -1.38451 X12 -0.43657 0.00000 0.00000 -0.00107 -0.00076 -0.43733 Y12 -3.06383 0.00001 0.00000 0.00001 0.00013 -3.06370 Z12 -1.04019 -0.00001 0.00000 -0.00125 -0.00108 -1.04126 X13 -1.66082 0.00000 0.00000 0.00050 0.00035 -1.66048 Y13 -1.08029 -0.00001 0.00000 -0.00074 -0.00054 -1.08084 Z13 2.33150 0.00000 0.00000 -0.00037 -0.00041 2.33109 X14 0.25843 0.00000 0.00000 0.00085 0.00063 0.25907 Y14 -1.00059 -0.00001 0.00000 -0.00229 -0.00182 -1.00241 Z14 3.12429 0.00000 0.00000 -0.00101 -0.00092 3.12337 X15 -2.95713 0.00000 0.00000 -0.00043 -0.00039 -2.95751 Y15 -3.44497 -0.00001 0.00000 -0.00049 -0.00037 -3.44534 Z15 3.40593 -0.00001 0.00000 -0.00094 -0.00092 3.40501 X16 -3.04451 0.00000 0.00000 0.00038 0.00027 -3.04423 Y16 -3.36907 -0.00002 0.00000 -0.00159 -0.00135 -3.37042 Z16 5.47427 -0.00001 0.00000 -0.00088 -0.00087 5.47340 X17 -1.94469 0.00000 0.00000 -0.00163 -0.00135 -1.94604 Y17 -5.17427 -0.00001 0.00000 -0.00079 -0.00059 -5.17486 Z17 2.87694 -0.00002 0.00000 -0.00229 -0.00208 2.87485 X18 -4.90200 0.00000 0.00000 -0.00077 -0.00066 -4.90266 Y18 -3.61339 -0.00001 0.00000 0.00096 0.00081 -3.61259 Z18 2.70257 -0.00001 0.00000 -0.00036 -0.00047 2.70210 X19 -3.04991 0.00000 0.00000 0.00215 0.00166 -3.04825 Y19 1.33188 -0.00001 0.00000 -0.00034 -0.00024 1.33163 Z19 3.15693 0.00001 0.00000 0.00120 0.00090 3.15784 X20 -4.93512 0.00000 0.00000 0.00173 0.00129 -4.93383 Y20 1.43991 -0.00001 0.00000 0.00085 0.00067 1.44058 Z20 2.29472 0.00001 0.00000 0.00226 0.00183 2.29655 X21 -1.99665 0.00000 0.00000 0.00268 0.00204 -1.99462 Y21 3.03471 -0.00001 0.00000 -0.00064 -0.00046 3.03425 Z21 2.63919 0.00001 0.00000 0.00131 0.00098 2.64017 X22 -3.30210 0.00000 0.00000 0.00325 0.00261 -3.29949 Y22 1.36109 -0.00002 0.00000 -0.00107 -0.00088 1.36022 Z22 5.21291 0.00001 0.00000 0.00135 0.00104 5.21395 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005448 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-1.138851D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H13N1O2|PCUSER|14-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Leucine (2-Amino-4-methylvaler ic acid)||0,1|N,0.055562467,0.2984627254,-2.4950480407|C,-0.0462865936 ,0.4725886054,-1.0406743234|C,1.3444161607,0.6912583775,-0.4636399692| O,1.6494628383,1.5396360225,0.3443698341|H,-0.5867129968,1.4051709242, -0.8582564539|H,-0.8801805185,0.1820728845,-2.8817419952|H,0.564727146 7,-0.5607260995,-2.6978611892|O,2.2310629083,-0.2305703693,-0.92046069 56|H,3.0828316404,-0.0225001228,-0.4922213203|C,-0.7577284383,-0.68985 36616,-0.2998785323|H,-1.7662902878,-0.774824255,-0.7325940078|H,-0.23 10251849,-1.621307128,-0.5504423922|C,-0.8788704084,-0.5716654592,1.23 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File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 03:28:55 2010.