Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127943/Gau-136527.inp" -scrdir="/scratch/webmo-1704971/127943/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 136528. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Apr-2024 ****************************************** ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; ----------------------------- C10H7O2N N-phenylmaleimide C2 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 N 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 O 5 B17 4 A16 2 D15 0 H 4 B18 2 A17 1 D16 0 O 1 B19 2 A18 3 D17 0 Variables: B1 1.49753 B2 1.0796 B3 1.32837 B4 1.49753 B5 1.40806 B6 1.42678 B7 1.39309 B8 1.38941 B9 1.39082 B10 1.39082 B11 1.39309 B12 1.08106 B13 1.08322 B14 1.08323 B15 1.08322 B16 1.08106 B17 1.20504 B18 1.0796 B19 1.20504 A1 121.47565 A2 108.95013 A3 108.95013 A4 106.2558 A5 125.20602 A6 119.83611 A7 119.59739 A8 120.38458 A9 119.70333 A10 119.83611 A11 119.96684 A12 119.43576 A13 120.14834 A14 119.43576 A15 119.96684 A16 127.32824 A17 129.5742 A18 127.32824 D1 179.96663 D2 -0.13087 D3 -179.85877 D4 179.96278 D5 46.19874 D6 -179.67106 D7 -0.66139 D8 0.33314 D9 -133.80126 D10 -0.41194 D11 179.62318 D12 -179.66686 D13 179.62318 D14 -0.41194 D15 -179.97172 D16 179.8322 D17 0.06165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,6) 1.4081 estimate D2E/DX2 ! ! R3 R(1,20) 1.205 estimate D2E/DX2 ! ! R4 R(2,3) 1.0796 estimate D2E/DX2 ! ! R5 R(2,4) 1.3284 estimate D2E/DX2 ! ! R6 R(4,5) 1.4975 estimate D2E/DX2 ! ! R7 R(4,19) 1.0796 estimate D2E/DX2 ! ! R8 R(5,6) 1.4081 estimate D2E/DX2 ! ! R9 R(5,18) 1.205 estimate D2E/DX2 ! ! R10 R(6,7) 1.4268 estimate D2E/DX2 ! ! R11 R(7,8) 1.3931 estimate D2E/DX2 ! ! R12 R(7,12) 1.3931 estimate D2E/DX2 ! ! R13 R(8,9) 1.3894 estimate D2E/DX2 ! ! R14 R(8,17) 1.0811 estimate D2E/DX2 ! ! R15 R(9,10) 1.3908 estimate D2E/DX2 ! ! R16 R(9,16) 1.0832 estimate D2E/DX2 ! ! R17 R(10,11) 1.3908 estimate D2E/DX2 ! ! R18 R(10,15) 1.0832 estimate D2E/DX2 ! ! R19 R(11,12) 1.3894 estimate D2E/DX2 ! ! R20 R(11,14) 1.0832 estimate D2E/DX2 ! ! R21 R(12,13) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.2558 estimate D2E/DX2 ! ! A2 A(2,1,20) 127.3282 estimate D2E/DX2 ! ! A3 A(6,1,20) 126.4159 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4757 estimate D2E/DX2 ! ! A5 A(1,2,4) 108.9501 estimate D2E/DX2 ! ! A6 A(3,2,4) 129.5742 estimate D2E/DX2 ! ! A7 A(2,4,5) 108.9501 estimate D2E/DX2 ! ! A8 A(2,4,19) 129.5742 estimate D2E/DX2 ! ! A9 A(5,4,19) 121.4757 estimate D2E/DX2 ! ! A10 A(4,5,6) 106.2558 estimate D2E/DX2 ! ! A11 A(4,5,18) 127.3282 estimate D2E/DX2 ! ! A12 A(6,5,18) 126.4159 estimate D2E/DX2 ! ! A13 A(1,6,5) 109.588 estimate D2E/DX2 ! ! A14 A(1,6,7) 125.206 estimate D2E/DX2 ! ! A15 A(5,6,7) 125.206 estimate D2E/DX2 ! ! A16 A(6,7,8) 119.8361 estimate D2E/DX2 ! ! A17 A(6,7,12) 119.8361 estimate D2E/DX2 ! ! A18 A(8,7,12) 120.3278 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.5974 estimate D2E/DX2 ! ! A20 A(7,8,17) 119.9668 estimate D2E/DX2 ! ! A21 A(9,8,17) 120.4316 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.3846 estimate D2E/DX2 ! ! A23 A(8,9,16) 119.4358 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.179 estimate D2E/DX2 ! ! A25 A(9,10,11) 119.7033 estimate D2E/DX2 ! ! A26 A(9,10,15) 120.1483 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.1483 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.3846 estimate D2E/DX2 ! ! A29 A(10,11,14) 120.179 estimate D2E/DX2 ! ! A30 A(12,11,14) 119.4358 estimate D2E/DX2 ! ! A31 A(7,12,11) 119.5974 estimate D2E/DX2 ! ! A32 A(7,12,13) 119.9668 estimate D2E/DX2 ! ! A33 A(11,12,13) 120.4316 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.8588 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 0.1079 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 0.0616 estimate D2E/DX2 ! ! D4 D(20,1,2,4) -179.9717 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0372 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9628 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -179.9586 estimate D2E/DX2 ! ! D8 D(20,1,6,7) 0.0414 estimate D2E/DX2 ! ! D9 D(1,2,4,5) -0.1309 estimate D2E/DX2 ! ! D10 D(1,2,4,19) 179.8322 estimate D2E/DX2 ! ! D11 D(3,2,4,5) 179.8322 estimate D2E/DX2 ! ! D12 D(3,2,4,19) -0.2047 estimate D2E/DX2 ! ! D13 D(2,4,5,6) 0.1079 estimate D2E/DX2 ! ! D14 D(2,4,5,18) -179.9717 estimate D2E/DX2 ! ! D15 D(19,4,5,6) -179.8588 estimate D2E/DX2 ! ! D16 D(19,4,5,18) 0.0616 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -0.0372 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 179.9628 estimate D2E/DX2 ! ! D19 D(18,5,6,1) -179.9586 estimate D2E/DX2 ! ! D20 D(18,5,6,7) 0.0414 estimate D2E/DX2 ! ! D21 D(1,6,7,8) 46.1987 estimate D2E/DX2 ! ! D22 D(1,6,7,12) -133.8013 estimate D2E/DX2 ! ! D23 D(5,6,7,8) -133.8013 estimate D2E/DX2 ! ! D24 D(5,6,7,12) 46.1987 estimate D2E/DX2 ! ! D25 D(6,7,8,9) -179.6711 estimate D2E/DX2 ! ! D26 D(6,7,8,17) -0.4119 estimate D2E/DX2 ! ! D27 D(12,7,8,9) 0.3289 estimate D2E/DX2 ! ! D28 D(12,7,8,17) 179.5881 estimate D2E/DX2 ! ! D29 D(6,7,12,11) -179.6711 estimate D2E/DX2 ! ! D30 D(6,7,12,13) -0.4119 estimate D2E/DX2 ! ! D31 D(8,7,12,11) 0.3289 estimate D2E/DX2 ! ! D32 D(8,7,12,13) 179.5881 estimate D2E/DX2 ! ! D33 D(7,8,9,10) -0.6614 estimate D2E/DX2 ! ! D34 D(7,8,9,16) 179.6232 estimate D2E/DX2 ! ! D35 D(17,8,9,10) -179.917 estimate D2E/DX2 ! ! D36 D(17,8,9,16) 0.3676 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.3331 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.6669 estimate D2E/DX2 ! ! D39 D(16,9,10,11) -179.9536 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0464 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.3331 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.9536 estimate D2E/DX2 ! ! D43 D(15,10,11,12) -179.6669 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.0464 estimate D2E/DX2 ! ! D45 D(10,11,12,7) -0.6614 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -179.917 estimate D2E/DX2 ! ! D47 D(14,11,12,7) 179.6232 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.3676 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.497531 3 1 0 0.920751 0.000000 2.061229 4 6 0 -1.256375 0.000732 1.928913 5 6 0 -2.176288 0.004503 0.747243 6 7 0 -1.351762 0.003332 -0.394152 7 6 0 -1.815101 0.005231 -1.743605 8 6 0 -1.251073 -0.867666 -2.671305 9 6 0 -1.701295 -0.856846 -3.985703 10 6 0 -2.718215 0.008934 -4.373877 11 6 0 -3.281450 0.872854 -3.440717 12 6 0 -2.829285 0.879974 -2.126960 13 1 0 -3.267446 1.550224 -1.400689 14 1 0 -4.074393 1.549840 -3.734473 15 1 0 -3.069986 0.010376 -5.398394 16 1 0 -1.256633 -1.532405 -4.706300 17 1 0 -0.459769 -1.539363 -2.369064 18 8 0 -3.381266 0.006545 0.759275 19 1 0 -1.636650 -0.001484 2.939320 20 8 0 0.958217 -0.001031 -0.730713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497531 0.000000 3 H 2.257531 1.079601 0.000000 4 C 2.301995 1.328371 2.181142 0.000000 5 C 2.301004 2.301995 3.364257 1.497531 0.000000 6 N 1.408058 2.325024 3.345627 2.325024 1.408058 7 C 2.516899 3.714779 4.686329 3.714779 2.516899 8 C 3.074719 4.438154 5.278877 4.681468 3.647351 9 C 4.417513 5.804692 6.646405 5.993002 4.834079 10 C 5.149715 6.470100 7.392749 6.470100 5.149715 11 C 4.834079 5.993002 6.977949 5.804692 4.417513 12 C 3.647351 4.681468 5.690171 4.438154 3.074719 13 H 3.878315 4.634552 5.650580 4.187073 2.862427 14 H 5.740120 6.810033 7.806640 6.512673 5.106530 15 H 6.210280 7.548424 8.460027 7.548424 6.210280 16 H 5.106530 6.512673 7.272463 6.810033 5.740120 17 H 2.862427 4.187073 4.889066 4.634552 3.878315 18 O 3.465473 3.460928 4.494716 2.425541 1.205040 19 H 3.364257 2.181142 2.703950 1.079601 2.257531 20 O 1.205040 2.425541 2.792194 3.460928 3.465473 6 7 8 9 10 6 N 0.000000 7 C 1.426783 0.000000 8 C 2.440122 1.393092 0.000000 9 C 3.709625 2.404815 1.389410 0.000000 10 C 4.207782 2.780999 2.412402 1.390820 0.000000 11 C 3.709625 2.404815 2.782775 2.405362 1.390820 12 C 2.440122 1.393092 2.416880 2.782775 2.412402 13 H 2.660044 2.147998 3.395057 3.863821 3.393681 14 H 4.578444 3.384342 3.865980 3.389227 2.149989 15 H 5.291009 3.864226 3.393585 2.149671 1.083227 16 H 4.578444 3.384342 2.140821 1.083219 2.149989 17 H 2.660044 2.147998 1.081059 2.149590 3.393681 18 O 2.334372 2.952505 4.131688 5.107110 5.175799 19 H 3.345627 4.686329 5.690171 6.977949 7.392749 20 O 2.334372 2.952505 3.065602 4.289567 5.175799 11 12 13 14 15 11 C 0.000000 12 C 1.389410 0.000000 13 H 2.149590 1.081059 0.000000 14 H 1.083219 2.140821 2.469354 0.000000 15 H 2.149671 3.393585 4.288562 2.479399 0.000000 16 H 3.389227 3.865980 4.947022 4.287710 2.479399 17 H 3.863821 3.395057 4.285597 4.947022 4.288562 18 O 4.289567 3.065602 2.657319 4.801662 6.165533 19 H 6.646405 5.278877 4.889066 7.272463 8.460027 20 O 5.107110 4.131688 4.550987 6.062586 6.165533 16 17 18 19 20 16 H 0.000000 17 H 2.469354 0.000000 18 O 6.062586 4.550987 0.000000 19 H 7.806640 5.650580 2.792194 0.000000 20 O 4.801662 2.657319 4.588162 4.494716 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825763 -0.801106 1.571575 2 6 0 0.477363 -0.461808 2.987941 3 1 0 0.972724 -0.938959 3.820096 4 6 0 -0.477363 0.461808 2.987941 5 6 0 -0.825763 0.801106 1.571575 6 7 0 0.000000 -0.000000 0.759804 7 6 0 -0.000000 0.000000 -0.666979 8 6 0 -0.006969 -1.208420 -1.360071 9 6 0 -0.000000 -1.202681 -2.749452 10 6 0 -0.000000 0.000000 -3.447978 11 6 0 0.000000 1.202681 -2.749452 12 6 0 0.006969 1.208420 -1.360071 13 1 0 0.005624 2.142791 -0.816346 14 1 0 -0.000759 2.143855 -3.285692 15 1 0 -0.000000 0.000000 -4.531205 16 1 0 0.000759 -2.143855 -3.285692 17 1 0 -0.005624 -2.142791 -0.816346 18 8 0 -1.647045 1.596888 1.191643 19 1 0 -0.972724 0.938959 3.820096 20 8 0 1.647045 -1.596888 1.191643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6696952 0.6232853 0.4860685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 727.1262185058 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.63D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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. SCF Done: E(RHF) = -587.106862406 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0012 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.16832167D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9457882058D-01 E2= -0.2720949958D+00 alpha-beta T2 = 0.4829656156D+00 E2= -0.1467049045D+01 beta-beta T2 = 0.9457882058D-01 E2= -0.2720949958D+00 ANorm= 0.1293106050D+01 E2 = -0.2011239036D+01 EUMP2 = -0.58911810144248D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.24D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.21D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=2.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.85D-05 Max=8.53D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.17D-05 Max=8.49D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.93D-06 Max=3.70D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.09D-06 Max=1.60D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-06 Max=5.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.11D-07 Max=1.49D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.16D-08 Max=2.77D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.19D-09 Max=7.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.69D-10 Max=1.43D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.50D-10 Max=4.72D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.14D-11 Max=1.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.82D-11 Max=6.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57093 -20.57093 -15.62876 -11.39345 -11.39344 Alpha occ. eigenvalues -- -11.29228 -11.29167 -11.29048 -11.24316 -11.24314 Alpha occ. eigenvalues -- -11.24142 -11.24098 -11.23939 -1.44021 -1.42059 Alpha occ. eigenvalues -- -1.30025 -1.17199 -1.12258 -1.02727 -1.01770 Alpha occ. eigenvalues -- -0.93552 -0.87135 -0.85437 -0.81666 -0.78240 Alpha occ. eigenvalues -- -0.72327 -0.70075 -0.67366 -0.66652 -0.66526 Alpha occ. eigenvalues -- -0.65143 -0.62389 -0.61923 -0.61261 -0.59537 Alpha occ. eigenvalues -- -0.56091 -0.52929 -0.52037 -0.50970 -0.48152 Alpha occ. eigenvalues -- -0.45234 -0.44041 -0.42963 -0.34340 -0.33224 Alpha virt. eigenvalues -- 0.03447 0.05666 0.06681 0.07788 0.08190 Alpha virt. eigenvalues -- 0.08247 0.09156 0.10057 0.10129 0.11017 Alpha virt. eigenvalues -- 0.11157 0.12153 0.12327 0.12620 0.13936 Alpha virt. eigenvalues -- 0.14033 0.14925 0.15160 0.15594 0.17604 Alpha virt. eigenvalues -- 0.17918 0.18621 0.19164 0.19642 0.20284 Alpha virt. eigenvalues -- 0.20772 0.21469 0.22751 0.22781 0.23306 Alpha virt. eigenvalues -- 0.23483 0.24582 0.24926 0.25094 0.26352 Alpha virt. eigenvalues -- 0.26357 0.26965 0.27546 0.28270 0.28681 Alpha virt. eigenvalues -- 0.29073 0.29110 0.30346 0.30570 0.31090 Alpha virt. eigenvalues -- 0.31576 0.32479 0.33095 0.33238 0.34115 Alpha virt. eigenvalues -- 0.34419 0.34819 0.35441 0.36045 0.37487 Alpha virt. eigenvalues -- 0.37546 0.39274 0.40229 0.40912 0.40975 Alpha virt. eigenvalues -- 0.42513 0.42860 0.43329 0.44315 0.45440 Alpha virt. eigenvalues -- 0.47103 0.48652 0.48659 0.50151 0.50802 Alpha virt. eigenvalues -- 0.51048 0.51500 0.54430 0.56866 0.57073 Alpha virt. eigenvalues -- 0.61553 0.63734 0.64303 0.65095 0.66401 Alpha virt. eigenvalues -- 0.67314 0.67597 0.69642 0.69986 0.70322 Alpha virt. eigenvalues -- 0.71872 0.72251 0.73037 0.73576 0.75442 Alpha virt. eigenvalues -- 0.76145 0.78332 0.78732 0.79676 0.80164 Alpha virt. eigenvalues -- 0.81342 0.81887 0.82137 0.83014 0.83059 Alpha virt. eigenvalues -- 0.84043 0.84195 0.84361 0.86677 0.88054 Alpha virt. eigenvalues -- 0.88856 0.89631 0.90610 0.91455 0.92189 Alpha virt. eigenvalues -- 0.92807 0.93378 0.95921 0.96905 0.97335 Alpha virt. eigenvalues -- 0.98314 0.99187 0.99605 1.00137 1.00311 Alpha virt. eigenvalues -- 1.01103 1.02955 1.03193 1.04016 1.05554 Alpha virt. eigenvalues -- 1.07159 1.08172 1.08559 1.08606 1.10543 Alpha virt. eigenvalues -- 1.11522 1.11529 1.14501 1.15719 1.19914 Alpha virt. eigenvalues -- 1.22643 1.23964 1.24388 1.26157 1.26897 Alpha virt. eigenvalues -- 1.30149 1.31227 1.32906 1.33775 1.34078 Alpha virt. eigenvalues -- 1.35949 1.37457 1.38781 1.40409 1.40919 Alpha virt. eigenvalues -- 1.43222 1.44056 1.44555 1.45312 1.45705 Alpha virt. eigenvalues -- 1.48642 1.49544 1.49897 1.53419 1.54531 Alpha virt. eigenvalues -- 1.54681 1.56069 1.56885 1.58096 1.58487 Alpha virt. eigenvalues -- 1.59990 1.62928 1.63506 1.65568 1.65934 Alpha virt. eigenvalues -- 1.72272 1.73226 1.73884 1.74446 1.79094 Alpha virt. eigenvalues -- 1.79151 1.81292 1.82480 1.83084 1.84940 Alpha virt. eigenvalues -- 1.86468 1.88707 1.89113 1.94433 1.95375 Alpha virt. eigenvalues -- 1.95485 2.00204 2.02155 2.04749 2.05335 Alpha virt. eigenvalues -- 2.05904 2.05988 2.14450 2.16233 2.18298 Alpha virt. eigenvalues -- 2.19658 2.20685 2.23089 2.27379 2.28502 Alpha virt. eigenvalues -- 2.33160 2.40199 2.40393 2.42526 2.50778 Alpha virt. eigenvalues -- 2.51318 2.55684 2.58110 2.65102 2.67597 Alpha virt. eigenvalues -- 2.69096 2.69537 2.84864 2.86689 2.88399 Alpha virt. eigenvalues -- 2.90511 2.92095 2.96208 2.96723 2.98061 Alpha virt. eigenvalues -- 3.00738 3.02702 3.05616 3.06002 3.06848 Alpha virt. eigenvalues -- 3.08942 3.10206 3.11909 3.13420 3.21416 Alpha virt. eigenvalues -- 3.22952 3.24279 3.24370 3.26913 3.29097 Alpha virt. eigenvalues -- 3.29779 3.32802 3.33801 3.34572 3.39535 Alpha virt. eigenvalues -- 3.40646 3.42006 3.46084 3.46291 3.46949 Alpha virt. eigenvalues -- 3.51237 3.52722 3.53566 3.56437 3.56556 Alpha virt. eigenvalues -- 3.60818 3.62097 3.64725 3.64866 3.65718 Alpha virt. eigenvalues -- 3.66712 3.67085 3.70956 3.72957 3.74831 Alpha virt. eigenvalues -- 3.75012 3.77921 3.79517 3.80468 3.83771 Alpha virt. eigenvalues -- 3.83893 3.84874 3.88915 3.90074 3.91059 Alpha virt. eigenvalues -- 3.92991 3.93146 3.95234 3.97109 3.98711 Alpha virt. eigenvalues -- 3.98714 3.99501 4.00184 4.01308 4.01697 Alpha virt. eigenvalues -- 4.04740 4.04978 4.07673 4.11185 4.12647 Alpha virt. eigenvalues -- 4.14117 4.14913 4.15765 4.17254 4.22078 Alpha virt. eigenvalues -- 4.23445 4.25998 4.28557 4.28640 4.30165 Alpha virt. eigenvalues -- 4.33905 4.34029 4.34658 4.40394 4.40533 Alpha virt. eigenvalues -- 4.52404 4.58881 4.65545 4.72631 4.76169 Alpha virt. eigenvalues -- 4.81472 4.95604 5.02788 5.20144 5.22657 Alpha virt. eigenvalues -- 5.25586 5.52180 5.58607 5.59646 5.63222 Alpha virt. eigenvalues -- 5.64157 5.69925 5.75377 5.75457 5.92753 Alpha virt. eigenvalues -- 5.96209 6.13177 6.31822 6.64134 6.77241 Alpha virt. eigenvalues -- 7.36036 7.37345 7.41557 7.42152 7.59195 Alpha virt. eigenvalues -- 7.61216 7.78585 7.78603 7.84211 7.84679 Alpha virt. eigenvalues -- 24.82199 24.93377 25.12733 25.16506 25.17900 Alpha virt. eigenvalues -- 25.21737 25.27508 25.28260 25.30225 25.36621 Alpha virt. eigenvalues -- 37.09486 51.74142 51.78909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.003604 -0.913290 -0.059953 0.704561 -0.790105 0.347195 2 C -0.913290 6.127614 0.449150 0.008590 0.704561 -0.055723 3 H -0.059953 0.449150 0.481798 -0.019469 0.002586 0.003394 4 C 0.704561 0.008590 -0.019469 6.127614 -0.913290 -0.055723 5 C -0.790105 0.704561 0.002586 -0.913290 6.003604 0.347195 6 N 0.347195 -0.055723 0.003394 -0.055723 0.347195 6.773537 7 C -0.158659 -0.124680 -0.001396 -0.124680 -0.158659 0.123301 8 C -0.078712 0.195666 -0.000633 -0.192332 0.143581 -0.110839 9 C -0.075776 0.022477 -0.000064 -0.000020 -0.038674 -0.109073 10 C 0.020421 0.001527 -0.000023 0.001527 0.020421 0.003994 11 C -0.038674 -0.000020 0.000100 0.022477 -0.075776 -0.109073 12 C 0.143581 -0.192332 0.000331 0.195666 -0.078712 -0.110839 13 H 0.000001 0.003473 -0.000001 -0.002978 0.017374 0.006401 14 H 0.000305 -0.000031 0.000000 -0.000082 0.000497 0.000272 15 H 0.000079 -0.000002 -0.000000 -0.000002 0.000079 0.000607 16 H 0.000497 -0.000082 0.000000 -0.000031 0.000305 0.000272 17 H 0.017374 -0.002978 0.000006 0.003473 0.000001 0.006401 18 O 0.026079 -0.039493 -0.000287 -0.016460 0.338451 0.038062 19 H 0.002586 -0.019469 -0.003740 0.449150 -0.059953 0.003394 20 O 0.338451 -0.016460 0.006176 -0.039493 0.026079 0.038062 7 8 9 10 11 12 1 C -0.158659 -0.078712 -0.075776 0.020421 -0.038674 0.143581 2 C -0.124680 0.195666 0.022477 0.001527 -0.000020 -0.192332 3 H -0.001396 -0.000633 -0.000064 -0.000023 0.000100 0.000331 4 C -0.124680 -0.192332 -0.000020 0.001527 0.022477 0.195666 5 C -0.158659 0.143581 -0.038674 0.020421 -0.075776 -0.078712 6 N 0.123301 -0.110839 -0.109073 0.003994 -0.109073 -0.110839 7 C 11.133605 -2.005712 0.532066 -1.390181 0.532066 -2.005712 8 C -2.005712 12.024596 -0.380963 0.713668 -1.416385 -3.481401 9 C 0.532066 -0.380963 6.743554 -0.047025 0.710694 -1.416385 10 C -1.390181 0.713668 -0.047025 5.679526 -0.047025 0.713668 11 C 0.532066 -1.416385 0.710694 -0.047025 6.743554 -0.380963 12 C -2.005712 -3.481401 -1.416385 0.713668 -0.380963 12.024596 13 H -0.113280 0.009760 -0.010942 0.023154 -0.052664 0.497412 14 H 0.024460 -0.002799 0.012546 -0.061484 0.436576 -0.051852 15 H 0.000029 0.012187 -0.057625 0.449824 -0.057625 0.012187 16 H 0.024460 -0.051852 0.436576 -0.061484 0.012546 -0.002799 17 H -0.113280 0.497412 -0.052664 0.023154 -0.010942 0.009760 18 O -0.146494 0.008676 0.000495 0.002650 0.001722 0.058971 19 H -0.001396 0.000331 0.000100 -0.000023 -0.000064 -0.000633 20 O -0.146494 0.058971 0.001722 0.002650 0.000495 0.008676 13 14 15 16 17 18 1 C 0.000001 0.000305 0.000079 0.000497 0.017374 0.026079 2 C 0.003473 -0.000031 -0.000002 -0.000082 -0.002978 -0.039493 3 H -0.000001 0.000000 -0.000000 0.000000 0.000006 -0.000287 4 C -0.002978 -0.000082 -0.000002 -0.000031 0.003473 -0.016460 5 C 0.017374 0.000497 0.000079 0.000305 0.000001 0.338451 6 N 0.006401 0.000272 0.000607 0.000272 0.006401 0.038062 7 C -0.113280 0.024460 0.000029 0.024460 -0.113280 -0.146494 8 C 0.009760 -0.002799 0.012187 -0.051852 0.497412 0.008676 9 C -0.010942 0.012546 -0.057625 0.436576 -0.052664 0.000495 10 C 0.023154 -0.061484 0.449824 -0.061484 0.023154 0.002650 11 C -0.052664 0.436576 -0.057625 0.012546 -0.010942 0.001722 12 C 0.497412 -0.051852 0.012187 -0.002799 0.009760 0.058971 13 H 0.517343 -0.005463 -0.000216 0.000055 -0.000163 -0.007743 14 H -0.005463 0.548517 -0.005052 -0.000233 0.000055 0.000027 15 H -0.000216 -0.005052 0.548281 -0.005052 -0.000216 0.000008 16 H 0.000055 -0.000233 -0.005052 0.548517 -0.005463 -0.000007 17 H -0.000163 0.000055 -0.000216 -0.005463 0.517343 0.000092 18 O -0.007743 0.000027 0.000008 -0.000007 0.000092 8.256871 19 H 0.000006 0.000000 -0.000000 0.000000 -0.000001 0.006176 20 O 0.000092 -0.000007 0.000008 0.000027 -0.007743 0.000735 19 20 1 C 0.002586 0.338451 2 C -0.019469 -0.016460 3 H -0.003740 0.006176 4 C 0.449150 -0.039493 5 C -0.059953 0.026079 6 N 0.003394 0.038062 7 C -0.001396 -0.146494 8 C 0.000331 0.058971 9 C 0.000100 0.001722 10 C -0.000023 0.002650 11 C -0.000064 0.000495 12 C -0.000633 0.008676 13 H 0.000006 0.000092 14 H 0.000000 -0.000007 15 H -0.000000 0.000008 16 H 0.000000 0.000027 17 H -0.000001 -0.007743 18 O 0.006176 0.000735 19 H 0.481798 -0.000287 20 O -0.000287 8.256871 Mulliken charges: 1 1 C 0.510436 2 C -0.148498 3 H 0.142024 4 C -0.148498 5 C 0.510436 6 N -0.140821 7 C 0.120636 8 C 0.056779 9 C -0.271020 10 C -0.048941 11 C -0.271020 12 C 0.056779 13 H 0.118375 14 H 0.103748 15 H 0.102499 16 H 0.103748 17 H 0.118375 18 O -0.528531 19 H 0.142024 20 O -0.528531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.510436 2 C -0.006474 4 C -0.006474 5 C 0.510436 6 N -0.140821 7 C 0.120636 8 C 0.175154 9 C -0.167272 10 C 0.053558 11 C -0.167272 12 C 0.175154 18 O -0.528531 20 O -0.528531 Electronic spatial extent (au): = 2251.2208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6975 Tot= 1.6975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.3815 YY= -75.8037 ZZ= -54.0739 XY= 7.6122 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2952 YY= -3.7173 ZZ= 18.0125 XY= 7.6122 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 38.6576 XYY= -0.0000 XXY= 0.0000 XXZ= 7.6469 XZZ= 0.0000 YZZ= -0.0000 YYZ= -13.2062 XYZ= 4.7441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.8004 YYYY= -554.7264 ZZZZ= -1809.4128 XXXY= 149.2319 XXXZ= 0.0000 YYYX= 146.9418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.6747 XXZZ= -444.5675 YYZZ= -425.1574 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 25.6965 N-N= 7.271262185058D+02 E-N=-2.827812410199D+03 KE= 5.864117496699D+02 Symmetry A KE= 3.480360609860D+02 Symmetry B KE= 2.383756886839D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008259612 -0.000028930 0.005575335 2 6 0.008215336 -0.000042727 -0.003972402 3 1 0.001289546 -0.000002644 0.000942648 4 6 -0.008922734 0.000045627 0.001912141 5 6 0.009942394 0.000022032 -0.000674319 6 7 -0.000848742 0.000003479 -0.002471919 7 6 0.002023538 -0.000008295 0.005893452 8 6 0.002820050 -0.001692734 0.002080086 9 6 0.001149195 -0.001440144 -0.001666608 10 6 -0.001069766 0.000004385 -0.003115638 11 6 -0.001929339 0.001443342 -0.000605523 12 6 -0.000946019 0.001685052 0.003377934 13 1 -0.000502540 0.001363833 0.001736029 14 1 -0.001025465 0.000918703 -0.000298643 15 1 -0.000449592 0.000001843 -0.001309413 16 1 0.000624930 -0.000917061 -0.000867896 17 1 0.001461786 -0.001367765 0.001057726 18 8 -0.012295512 0.000029169 -0.000880859 19 1 -0.000438500 -0.000000844 0.001535981 20 8 0.009161047 -0.000016319 -0.008248111 ------------------------------------------------------------------- Cartesian Forces: Max 0.012295512 RMS 0.003627347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012286135 RMS 0.002472799 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.01173 0.01282 0.01337 0.01526 Eigenvalues --- 0.01722 0.01875 0.01925 0.02185 0.02202 Eigenvalues --- 0.02206 0.02210 0.02215 0.02216 0.02220 Eigenvalues --- 0.02221 0.02339 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.22709 0.23488 0.24790 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31151 0.32397 Eigenvalues --- 0.35607 0.35608 0.35608 0.35867 0.35867 Eigenvalues --- 0.36043 0.36043 0.41455 0.41510 0.42704 Eigenvalues --- 0.42762 0.43228 0.46886 0.46988 0.47233 Eigenvalues --- 0.47421 0.57278 1.02331 1.02331 RFO step: Lambda=-1.03654842D-03 EMin= 1.12060152D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01036453 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00003718 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 ClnCor: largest displacement from symmetrization is 1.95D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82992 0.00037 0.00000 0.00174 0.00173 2.83166 R2 2.66084 -0.00017 0.00000 -0.00148 -0.00148 2.65937 R3 2.27720 0.01229 0.00000 0.01199 0.01199 2.28919 R4 2.04015 0.00159 0.00000 0.00440 0.00440 2.04455 R5 2.51026 0.01048 0.00000 0.01847 0.01846 2.52872 R6 2.82992 0.00037 0.00000 0.00174 0.00173 2.83166 R7 2.04015 0.00159 0.00000 0.00440 0.00440 2.04455 R8 2.66084 -0.00017 0.00000 -0.00148 -0.00148 2.65937 R9 2.27720 0.01229 0.00000 0.01199 0.01199 2.28919 R10 2.69623 -0.00664 0.00000 -0.01598 -0.01598 2.68025 R11 2.63256 0.00290 0.00000 0.00606 0.00606 2.63863 R12 2.63256 0.00290 0.00000 0.00606 0.00606 2.63863 R13 2.62560 0.00416 0.00000 0.00876 0.00876 2.63436 R14 2.04290 0.00222 0.00000 0.00616 0.00616 2.04906 R15 2.62827 0.00487 0.00000 0.01043 0.01043 2.63869 R16 2.04699 0.00141 0.00000 0.00394 0.00394 2.05092 R17 2.62827 0.00487 0.00000 0.01043 0.01043 2.63869 R18 2.04700 0.00138 0.00000 0.00388 0.00388 2.05088 R19 2.62560 0.00416 0.00000 0.00876 0.00876 2.63436 R20 2.04699 0.00141 0.00000 0.00394 0.00394 2.05092 R21 2.04290 0.00222 0.00000 0.00616 0.00616 2.04906 A1 1.85451 -0.00102 0.00000 -0.00526 -0.00525 1.84926 A2 2.22230 0.00165 0.00000 0.00718 0.00718 2.22948 A3 2.20637 -0.00063 0.00000 -0.00192 -0.00193 2.20445 A4 2.12015 0.00060 0.00000 0.00118 0.00118 2.12133 A5 1.90154 -0.00093 0.00000 -0.00070 -0.00071 1.90083 A6 2.26150 0.00033 0.00000 -0.00048 -0.00047 2.26102 A7 1.90154 -0.00093 0.00000 -0.00070 -0.00071 1.90083 A8 2.26150 0.00033 0.00000 -0.00048 -0.00047 2.26102 A9 2.12015 0.00060 0.00000 0.00118 0.00118 2.12133 A10 1.85451 -0.00102 0.00000 -0.00526 -0.00525 1.84926 A11 2.22230 0.00165 0.00000 0.00718 0.00718 2.22948 A12 2.20637 -0.00063 0.00000 -0.00192 -0.00193 2.20445 A13 1.91267 0.00391 0.00000 0.01191 0.01192 1.92459 A14 2.18526 -0.00195 0.00000 -0.00596 -0.00596 2.17930 A15 2.18526 -0.00195 0.00000 -0.00596 -0.00596 2.17930 A16 2.09153 -0.00123 0.00000 -0.00473 -0.00473 2.08681 A17 2.09153 -0.00123 0.00000 -0.00473 -0.00473 2.08681 A18 2.10012 0.00245 0.00000 0.00945 0.00946 2.10957 A19 2.08737 -0.00117 0.00000 -0.00537 -0.00537 2.08199 A20 2.09382 0.00016 0.00000 0.00004 0.00004 2.09386 A21 2.10193 0.00101 0.00000 0.00536 0.00536 2.10729 A22 2.10111 -0.00009 0.00000 0.00010 0.00009 2.10120 A23 2.08455 -0.00005 0.00000 -0.00063 -0.00063 2.08391 A24 2.09752 0.00014 0.00000 0.00053 0.00053 2.09805 A25 2.08922 0.00007 0.00000 0.00108 0.00107 2.09029 A26 2.09698 -0.00003 0.00000 -0.00054 -0.00054 2.09645 A27 2.09698 -0.00003 0.00000 -0.00054 -0.00054 2.09645 A28 2.10111 -0.00009 0.00000 0.00010 0.00009 2.10120 A29 2.09752 0.00014 0.00000 0.00053 0.00053 2.09805 A30 2.08455 -0.00005 0.00000 -0.00063 -0.00063 2.08391 A31 2.08737 -0.00117 0.00000 -0.00537 -0.00537 2.08199 A32 2.09382 0.00016 0.00000 0.00004 0.00004 2.09386 A33 2.10193 0.00101 0.00000 0.00536 0.00536 2.10729 D1 -3.13913 -0.00001 0.00000 -0.00028 -0.00028 -3.13941 D2 0.00188 -0.00002 0.00000 -0.00087 -0.00087 0.00101 D3 0.00108 0.00000 0.00000 0.00035 0.00035 0.00143 D4 -3.14110 -0.00001 0.00000 -0.00024 -0.00023 -3.14133 D5 -0.00065 0.00000 0.00000 0.00030 0.00030 -0.00035 D6 3.14094 0.00000 0.00000 0.00030 0.00030 3.14124 D7 -3.14087 -0.00001 0.00000 -0.00034 -0.00034 -3.14121 D8 0.00072 -0.00001 0.00000 -0.00034 -0.00034 0.00039 D9 -0.00228 0.00002 0.00000 0.00105 0.00105 -0.00123 D10 3.13866 0.00001 0.00000 0.00040 0.00040 3.13907 D11 3.13866 0.00001 0.00000 0.00040 0.00040 3.13907 D12 -0.00357 -0.00001 0.00000 -0.00025 -0.00025 -0.00382 D13 0.00188 -0.00002 0.00000 -0.00087 -0.00087 0.00101 D14 -3.14110 -0.00001 0.00000 -0.00024 -0.00023 -3.14133 D15 -3.13913 -0.00001 0.00000 -0.00028 -0.00028 -3.13941 D16 0.00108 0.00000 0.00000 0.00035 0.00035 0.00143 D17 -0.00065 0.00000 0.00000 0.00030 0.00030 -0.00035 D18 3.14094 0.00000 0.00000 0.00030 0.00030 3.14124 D19 -3.14087 -0.00001 0.00000 -0.00034 -0.00034 -3.14121 D20 0.00072 -0.00001 0.00000 -0.00034 -0.00034 0.00039 D21 0.80632 -0.00008 0.00000 -0.00578 -0.00578 0.80054 D22 -2.33527 -0.00008 0.00000 -0.00578 -0.00578 -2.34105 D23 -2.33527 -0.00008 0.00000 -0.00578 -0.00578 -2.34105 D24 0.80632 -0.00008 0.00000 -0.00578 -0.00578 0.80054 D25 -3.13585 0.00002 0.00000 0.00097 0.00097 -3.13488 D26 -0.00719 0.00010 0.00000 0.00399 0.00399 -0.00320 D27 0.00574 0.00002 0.00000 0.00097 0.00097 0.00671 D28 3.13440 0.00010 0.00000 0.00399 0.00399 3.13839 D29 -3.13585 0.00002 0.00000 0.00097 0.00097 -3.13488 D30 -0.00719 0.00010 0.00000 0.00399 0.00399 -0.00320 D31 0.00574 0.00002 0.00000 0.00097 0.00097 0.00671 D32 3.13440 0.00010 0.00000 0.00399 0.00399 3.13839 D33 -0.01154 -0.00004 0.00000 -0.00196 -0.00195 -0.01350 D34 3.13502 0.00001 0.00000 0.00047 0.00047 3.13549 D35 -3.14014 -0.00011 0.00000 -0.00495 -0.00495 3.13809 D36 0.00642 -0.00005 0.00000 -0.00252 -0.00252 0.00389 D37 0.00581 0.00003 0.00000 0.00101 0.00101 0.00683 D38 -3.13578 0.00003 0.00000 0.00101 0.00101 -3.13477 D39 -3.14078 -0.00003 0.00000 -0.00144 -0.00144 3.14096 D40 0.00081 -0.00003 0.00000 -0.00144 -0.00144 -0.00063 D41 0.00581 0.00003 0.00000 0.00101 0.00101 0.00683 D42 -3.14078 -0.00003 0.00000 -0.00144 -0.00144 3.14096 D43 -3.13578 0.00003 0.00000 0.00101 0.00101 -3.13477 D44 0.00081 -0.00003 0.00000 -0.00144 -0.00144 -0.00063 D45 -0.01154 -0.00004 0.00000 -0.00196 -0.00195 -0.01350 D46 -3.14014 -0.00011 0.00000 -0.00495 -0.00495 3.13809 D47 3.13502 0.00001 0.00000 0.00047 0.00047 3.13549 D48 0.00642 -0.00005 0.00000 -0.00252 -0.00252 0.00389 Item Value Threshold Converged? Maximum Force 0.012286 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.040702 0.001800 NO RMS Displacement 0.010382 0.001200 NO Predicted change in Energy=-5.195851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000931 -0.003461 -0.010115 2 6 0 0.002000 -0.002434 1.488333 3 1 0 0.924469 -0.004846 2.053682 4 6 0 -1.263601 0.003187 1.922889 5 6 0 -2.183233 0.007989 0.739842 6 7 0 -1.352392 0.003335 -0.395987 7 6 0 -1.812985 0.005223 -1.737441 8 6 0 -1.241357 -0.869727 -2.663378 9 6 0 -1.692865 -0.857388 -3.982221 10 6 0 -2.716946 0.008928 -4.370180 11 6 0 -3.285962 0.873379 -3.432789 12 6 0 -2.832081 0.882007 -2.114732 13 1 0 -3.267667 1.553211 -1.382956 14 1 0 -4.081925 1.550130 -3.726610 15 1 0 -3.069383 0.010373 -5.396638 16 1 0 -1.245860 -1.532708 -4.704722 17 1 0 -0.448704 -1.542394 -2.355214 18 8 0 -3.394603 0.013815 0.742385 19 1 0 -1.644217 0.003378 2.935661 20 8 0 0.958359 -0.008247 -0.752251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498448 0.000000 3 H 2.261013 1.081931 0.000000 4 C 2.309889 1.338139 2.191991 0.000000 5 C 2.309359 2.309889 3.374041 1.498448 0.000000 6 N 1.407276 2.320576 3.344404 2.320576 1.407276 7 C 2.504800 3.701330 4.676149 3.701330 2.504800 8 C 3.055078 4.419823 5.262079 4.668653 3.638602 9 C 4.401791 5.790550 6.633957 5.982907 4.825683 10 C 5.137818 6.458712 7.384179 6.458712 5.137818 11 C 4.825683 5.982907 6.971397 5.790550 4.401791 12 C 3.638602 4.668653 5.681008 4.419823 3.055078 13 H 3.871905 4.621152 5.640214 4.165028 2.840771 14 H 5.735477 6.803273 7.803442 6.500217 5.092389 15 H 6.200133 7.538990 8.453304 7.538990 6.200133 16 H 5.092389 6.500217 7.260903 6.803273 5.735477 17 H 2.840771 4.165028 4.867034 4.621152 3.871905 18 O 3.477960 3.477587 4.513783 2.436160 1.211387 19 H 3.374041 2.191991 2.715898 1.081931 2.261013 20 O 1.211387 2.436160 2.806140 3.477587 3.477960 6 7 8 9 10 6 N 0.000000 7 C 1.418326 0.000000 8 C 2.432206 1.396300 0.000000 9 C 3.703760 2.407812 1.394044 0.000000 10 C 4.201934 2.783608 2.421274 1.396337 0.000000 11 C 3.703760 2.407812 2.794785 2.415654 1.396337 12 C 2.432206 1.396300 2.428989 2.794785 2.421274 13 H 2.654148 2.153607 3.408231 3.879067 3.407581 14 H 4.575585 3.389929 3.880077 3.401336 2.157001 15 H 5.287212 3.868886 3.403963 2.156012 1.085279 16 H 4.575585 3.389929 2.146311 1.085302 2.157001 17 H 2.654148 2.153607 1.084318 2.159704 3.407581 18 O 2.338082 2.941280 4.125087 5.096745 5.157283 19 H 3.344404 4.676149 5.681008 6.971397 7.384179 20 O 2.338082 2.941280 3.038636 4.264122 5.157283 11 12 13 14 15 11 C 0.000000 12 C 1.394044 0.000000 13 H 2.159704 1.084318 0.000000 14 H 1.085302 2.146311 2.481076 0.000000 15 H 2.156012 3.403963 4.304568 2.486983 0.000000 16 H 3.401336 3.880077 4.964346 4.301612 2.486983 17 H 3.879067 3.408231 4.298210 4.964346 4.304568 18 O 4.264122 3.038636 2.627342 4.775415 6.147632 19 H 6.633957 5.262079 4.867034 7.260903 8.453304 20 O 5.096745 4.125087 4.549201 6.056386 6.147632 16 17 18 19 20 16 H 0.000000 17 H 2.481076 0.000000 18 O 6.056386 4.549201 0.000000 19 H 7.803442 5.640214 2.806140 0.000000 20 O 4.775415 2.627342 4.602468 4.513783 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000874 -1.154679 1.565095 2 6 0 0.000000 -0.669070 2.982673 3 1 0 0.001593 -1.357948 3.816951 4 6 0 -0.000000 0.669070 2.982673 5 6 0 0.000874 1.154679 1.565095 6 7 0 0.000000 0.000000 0.760643 7 6 0 -0.000000 -0.000000 -0.657683 8 6 0 -0.872326 -0.845012 -1.346637 9 6 0 -0.861837 -0.846217 -2.740641 10 6 0 -0.000000 -0.000000 -3.441291 11 6 0 0.861837 0.846217 -2.740641 12 6 0 0.872326 0.845012 -1.346637 13 1 0 1.541527 1.497447 -0.796870 14 1 0 1.535106 1.506458 -3.277922 15 1 0 -0.000000 -0.000000 -4.526569 16 1 0 -1.535106 -1.506458 -3.277922 17 1 0 -1.541527 -1.497447 -0.796870 18 8 0 0.001364 2.301233 1.174107 19 1 0 -0.001593 1.357948 3.816951 20 8 0 -0.001364 -2.301233 1.174107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574510 0.6277358 0.4875199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8301070351 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.65D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.921160 0.000000 0.000000 0.389185 Ang= 45.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RHF) = -587.103980751 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15038114D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072905363 words. Actual scratch disk usage= 2000329875 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9508770560D-01 E2= -0.2725458100D+00 alpha-beta T2 = 0.4857535384D+00 E2= -0.1469540810D+01 beta-beta T2 = 0.9508770560D-01 E2= -0.2725458100D+00 ANorm= 0.1294576745D+01 E2 = -0.2014632430D+01 EUMP2 = -0.58911861318104D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.39D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=2.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.98D-05 Max=8.03D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.24D-05 Max=8.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.08D-06 Max=3.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.09D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-06 Max=5.46D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.12D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-07 Max=3.56D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.28D-08 Max=2.80D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.44D-09 Max=9.04D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.02D-09 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.64D-10 Max=5.22D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.44D-11 Max=1.21D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.94D-11 Max=6.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003284450 -0.000141975 0.002636281 2 6 0.001081909 0.000029228 -0.000737761 3 1 -0.000331489 0.000016050 0.000363517 4 6 -0.001306937 -0.000028305 0.000082377 5 6 0.004211257 0.000138176 0.000062997 6 7 -0.000194619 0.000000798 -0.000566819 7 6 0.000134605 -0.000000552 0.000392031 8 6 0.000022684 -0.000122950 -0.000488120 9 6 -0.000184387 0.000126976 0.000019310 10 6 0.000112731 -0.000000462 0.000328323 11 6 0.000157249 -0.000126865 -0.000098350 12 6 -0.000317638 0.000124159 -0.000370921 13 1 0.000248704 -0.000177372 -0.000151322 14 1 0.000022670 -0.000091665 -0.000102899 15 1 0.000032752 -0.000000134 0.000095389 16 1 -0.000081019 0.000091904 -0.000067038 17 1 -0.000289050 0.000177537 0.000033817 18 8 -0.001990378 -0.000104328 -0.000162982 19 1 0.000484862 -0.000016679 0.000083174 20 8 0.001470545 0.000106459 -0.001351006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211257 RMS 0.000903432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989506 RMS 0.000400099 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-04 DEPred=-5.20D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 5.0454D-01 1.4764D-01 Trust test= 9.85D-01 RLast= 4.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.01171 0.01284 0.01344 0.01527 Eigenvalues --- 0.01726 0.01873 0.01928 0.02185 0.02198 Eigenvalues --- 0.02206 0.02210 0.02215 0.02216 0.02220 Eigenvalues --- 0.02221 0.02339 0.15828 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.22000 Eigenvalues --- 0.22003 0.22714 0.23534 0.24751 0.25000 Eigenvalues --- 0.25000 0.25000 0.26340 0.31162 0.32505 Eigenvalues --- 0.35605 0.35608 0.35626 0.35867 0.35982 Eigenvalues --- 0.36043 0.36292 0.40548 0.42007 0.42808 Eigenvalues --- 0.43108 0.43251 0.46884 0.47233 0.47256 Eigenvalues --- 0.48290 0.57921 0.94006 1.02331 RFO step: Lambda=-4.55497607D-05 EMin= 1.11762362D-02 Quartic linear search produced a step of -0.00890. Iteration 1 RMS(Cart)= 0.00620074 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 3.47D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83166 -0.00040 -0.00002 -0.00106 -0.00107 2.83058 R2 2.65937 -0.00072 0.00001 -0.00178 -0.00177 2.65760 R3 2.28919 0.00199 -0.00011 0.00256 0.00246 2.29165 R4 2.04455 -0.00009 -0.00004 -0.00002 -0.00006 2.04449 R5 2.52872 -0.00007 -0.00016 0.00096 0.00079 2.52951 R6 2.83166 -0.00040 -0.00002 -0.00106 -0.00107 2.83058 R7 2.04455 -0.00009 -0.00004 -0.00002 -0.00006 2.04449 R8 2.65937 -0.00072 0.00001 -0.00178 -0.00177 2.65760 R9 2.28919 0.00199 -0.00011 0.00256 0.00246 2.29165 R10 2.68025 0.00043 0.00014 0.00019 0.00033 2.68058 R11 2.63863 0.00018 -0.00005 0.00076 0.00071 2.63933 R12 2.63863 0.00018 -0.00005 0.00076 0.00071 2.63933 R13 2.63436 -0.00009 -0.00008 0.00027 0.00019 2.63455 R14 2.04906 -0.00031 -0.00005 -0.00053 -0.00059 2.04847 R15 2.63869 -0.00046 -0.00009 -0.00047 -0.00056 2.63814 R16 2.05092 -0.00005 -0.00004 0.00008 0.00005 2.05097 R17 2.63869 -0.00046 -0.00009 -0.00047 -0.00056 2.63814 R18 2.05088 -0.00010 -0.00003 -0.00008 -0.00011 2.05077 R19 2.63436 -0.00009 -0.00008 0.00027 0.00019 2.63455 R20 2.05092 -0.00005 -0.00004 0.00008 0.00005 2.05097 R21 2.04906 -0.00031 -0.00005 -0.00053 -0.00059 2.04847 A1 1.84926 0.00091 0.00005 0.00329 0.00333 1.85260 A2 2.22948 -0.00026 -0.00006 -0.00065 -0.00072 2.22876 A3 2.20445 -0.00065 0.00002 -0.00265 -0.00263 2.20181 A4 2.12133 0.00071 -0.00001 0.00389 0.00388 2.12521 A5 1.90083 -0.00043 0.00001 -0.00157 -0.00157 1.89926 A6 2.26102 -0.00028 0.00000 -0.00232 -0.00231 2.25871 A7 1.90083 -0.00043 0.00001 -0.00157 -0.00157 1.89926 A8 2.26102 -0.00028 0.00000 -0.00232 -0.00231 2.25871 A9 2.12133 0.00071 -0.00001 0.00389 0.00388 2.12521 A10 1.84926 0.00091 0.00005 0.00329 0.00333 1.85260 A11 2.22948 -0.00026 -0.00006 -0.00065 -0.00072 2.22876 A12 2.20445 -0.00065 0.00002 -0.00265 -0.00263 2.20181 A13 1.92459 -0.00096 -0.00011 -0.00344 -0.00354 1.92105 A14 2.17930 0.00048 0.00005 0.00172 0.00177 2.18107 A15 2.17930 0.00048 0.00005 0.00172 0.00177 2.18107 A16 2.08681 0.00022 0.00004 0.00055 0.00059 2.08740 A17 2.08681 0.00022 0.00004 0.00055 0.00059 2.08740 A18 2.10957 -0.00045 -0.00008 -0.00110 -0.00119 2.10838 A19 2.08199 0.00015 0.00005 0.00048 0.00053 2.08252 A20 2.09386 -0.00019 -0.00000 -0.00108 -0.00108 2.09278 A21 2.10729 0.00004 -0.00005 0.00062 0.00057 2.10786 A22 2.10120 0.00002 -0.00000 -0.00004 -0.00004 2.10116 A23 2.08391 0.00012 0.00001 0.00081 0.00082 2.08474 A24 2.09805 -0.00015 -0.00000 -0.00077 -0.00078 2.09727 A25 2.09029 0.00010 -0.00001 0.00023 0.00022 2.09051 A26 2.09645 -0.00005 0.00000 -0.00012 -0.00011 2.09634 A27 2.09645 -0.00005 0.00000 -0.00012 -0.00011 2.09634 A28 2.10120 0.00002 -0.00000 -0.00004 -0.00004 2.10116 A29 2.09805 -0.00015 -0.00000 -0.00077 -0.00078 2.09727 A30 2.08391 0.00012 0.00001 0.00081 0.00082 2.08474 A31 2.08199 0.00015 0.00005 0.00048 0.00053 2.08252 A32 2.09386 -0.00019 -0.00000 -0.00108 -0.00108 2.09278 A33 2.10729 0.00004 -0.00005 0.00062 0.00057 2.10786 D1 -3.13941 0.00002 0.00000 0.00089 0.00089 -3.13852 D2 0.00101 0.00003 0.00001 0.00159 0.00160 0.00261 D3 0.00143 -0.00005 -0.00000 -0.00425 -0.00426 -0.00283 D4 -3.14133 -0.00004 0.00000 -0.00355 -0.00355 3.13830 D5 -0.00035 -0.00001 -0.00000 -0.00055 -0.00056 -0.00091 D6 3.14124 -0.00001 -0.00000 -0.00055 -0.00056 3.14068 D7 -3.14121 0.00006 0.00000 0.00449 0.00449 -3.13671 D8 0.00039 0.00006 0.00000 0.00449 0.00449 0.00488 D9 -0.00123 -0.00004 -0.00001 -0.00193 -0.00194 -0.00317 D10 3.13907 -0.00003 -0.00000 -0.00115 -0.00116 3.13791 D11 3.13907 -0.00003 -0.00000 -0.00115 -0.00116 3.13791 D12 -0.00382 -0.00002 0.00000 -0.00038 -0.00038 -0.00420 D13 0.00101 0.00003 0.00001 0.00159 0.00160 0.00261 D14 -3.14133 -0.00004 0.00000 -0.00355 -0.00355 3.13830 D15 -3.13941 0.00002 0.00000 0.00089 0.00089 -3.13852 D16 0.00143 -0.00005 -0.00000 -0.00425 -0.00426 -0.00283 D17 -0.00035 -0.00001 -0.00000 -0.00055 -0.00056 -0.00091 D18 3.14124 -0.00001 -0.00000 -0.00055 -0.00056 3.14068 D19 -3.14121 0.00006 0.00000 0.00449 0.00449 -3.13671 D20 0.00039 0.00006 0.00000 0.00449 0.00449 0.00488 D21 0.80054 0.00011 0.00005 0.00809 0.00814 0.80869 D22 -2.34105 0.00011 0.00005 0.00809 0.00814 -2.33291 D23 -2.34105 0.00011 0.00005 0.00809 0.00814 -2.33291 D24 0.80054 0.00011 0.00005 0.00809 0.00814 0.80869 D25 -3.13488 -0.00000 -0.00001 -0.00009 -0.00010 -3.13497 D26 -0.00320 0.00004 -0.00004 0.00183 0.00179 -0.00141 D27 0.00671 -0.00000 -0.00001 -0.00009 -0.00010 0.00662 D28 3.13839 0.00004 -0.00004 0.00183 0.00179 3.14018 D29 -3.13488 -0.00000 -0.00001 -0.00009 -0.00010 -3.13497 D30 -0.00320 0.00004 -0.00004 0.00183 0.00179 -0.00141 D31 0.00671 -0.00000 -0.00001 -0.00009 -0.00010 0.00662 D32 3.13839 0.00004 -0.00004 0.00183 0.00179 3.14018 D33 -0.01350 0.00001 0.00002 0.00017 0.00019 -0.01331 D34 3.13549 0.00000 -0.00000 0.00006 0.00006 3.13555 D35 3.13809 -0.00003 0.00004 -0.00175 -0.00170 3.13639 D36 0.00389 -0.00004 0.00002 -0.00186 -0.00184 0.00206 D37 0.00683 -0.00000 -0.00001 -0.00009 -0.00010 0.00673 D38 -3.13477 -0.00000 -0.00001 -0.00009 -0.00010 -3.13486 D39 3.14096 0.00000 0.00001 0.00003 0.00004 3.14101 D40 -0.00063 0.00000 0.00001 0.00003 0.00004 -0.00059 D41 0.00683 -0.00000 -0.00001 -0.00009 -0.00010 0.00673 D42 3.14096 0.00000 0.00001 0.00003 0.00004 3.14101 D43 -3.13477 -0.00000 -0.00001 -0.00009 -0.00010 -3.13486 D44 -0.00063 0.00000 0.00001 0.00003 0.00004 -0.00059 D45 -0.01350 0.00001 0.00002 0.00017 0.00019 -0.01331 D46 3.13809 -0.00003 0.00004 -0.00175 -0.00170 3.13639 D47 3.13549 0.00000 -0.00000 0.00006 0.00006 3.13555 D48 0.00389 -0.00004 0.00002 -0.00186 -0.00184 0.00206 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.026906 0.001800 NO RMS Displacement 0.006201 0.001200 NO Predicted change in Energy=-2.282240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000657 0.001475 -0.008031 2 6 0 0.002746 0.001224 1.489845 3 1 0 0.923877 0.002737 2.057315 4 6 0 -1.263264 -0.000475 1.924531 5 6 0 -2.180704 0.003048 0.740498 6 7 0 -1.352411 0.003335 -0.396044 7 6 0 -1.813061 0.005223 -1.737664 8 6 0 -1.244991 -0.872911 -2.663341 9 6 0 -1.696636 -0.860590 -3.982245 10 6 0 -2.717257 0.008930 -4.371088 11 6 0 -3.282998 0.876585 -3.435116 12 6 0 -2.829187 0.885194 -2.116927 13 1 0 -3.260712 1.559678 -1.386223 14 1 0 -4.076424 1.555582 -3.730702 15 1 0 -3.069676 0.010374 -5.397491 16 1 0 -1.252719 -1.538154 -4.704586 17 1 0 -0.456205 -1.548859 -2.353536 18 8 0 -3.393386 -0.000423 0.741997 19 1 0 -1.641524 -0.004213 2.938144 20 8 0 0.957172 0.005991 -0.751774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497880 0.000000 3 H 2.262834 1.081899 0.000000 4 C 2.308458 1.338557 2.191170 0.000000 5 C 2.304974 2.308458 3.372303 1.497880 0.000000 6 N 1.406342 2.322291 3.346708 2.322291 1.406342 7 C 2.505285 3.703240 4.678963 3.703240 2.505285 8 C 3.059998 4.423790 5.268333 4.670123 3.637167 9 C 4.406117 5.794341 6.639932 5.984782 4.825401 10 C 5.139673 6.461348 7.387981 6.461348 5.139673 11 C 4.825401 5.984782 6.973392 5.794341 4.406117 12 C 3.637167 4.670123 5.682298 4.423790 3.059998 13 H 3.867216 4.620682 5.638510 4.169529 2.848237 14 H 5.734579 6.805128 7.804836 6.505140 5.098602 15 H 6.202035 7.541569 8.457106 7.541569 6.202035 16 H 5.098602 6.505140 7.268784 6.805128 5.734579 17 H 2.848237 4.169529 4.875211 4.620682 3.867216 18 O 3.474644 3.477497 4.513183 2.436351 1.212687 19 H 3.372303 2.191170 2.712414 1.081899 2.262834 20 O 1.212687 2.436351 2.809288 3.477497 3.474644 6 7 8 9 10 6 N 0.000000 7 C 1.418501 0.000000 8 C 2.433101 1.396675 0.000000 9 C 3.704820 2.408595 1.394145 0.000000 10 C 4.202834 2.784333 2.421076 1.396041 0.000000 11 C 3.704820 2.408595 2.794610 2.415299 1.396041 12 C 2.433101 1.396675 2.428822 2.794610 2.421076 13 H 2.654104 2.153028 3.407586 3.878576 3.407283 14 H 4.577080 3.390962 3.879929 3.400669 2.156284 15 H 5.288054 3.869553 3.403710 2.155630 1.085221 16 H 4.577080 3.390962 2.146926 1.085326 2.156284 17 H 2.654104 2.153028 1.084006 2.159878 3.407283 18 O 2.336820 2.940437 4.119849 5.092868 5.157604 19 H 3.346708 4.678963 5.682298 6.973392 7.387981 20 O 2.336820 2.940437 3.045666 4.269613 5.157604 11 12 13 14 15 11 C 0.000000 12 C 1.394145 0.000000 13 H 2.159878 1.084006 0.000000 14 H 1.085326 2.146926 2.482334 0.000000 15 H 2.155630 3.403710 4.304312 2.485838 0.000000 16 H 3.400669 3.879929 4.963882 4.300344 2.485838 17 H 3.878576 3.407586 4.296970 4.963882 4.304312 18 O 4.269613 3.045666 2.642127 4.784634 6.148025 19 H 6.639932 5.268333 4.875211 7.268784 8.457106 20 O 5.092868 4.119849 4.539495 6.050813 6.148025 16 17 18 19 20 16 H 0.000000 17 H 2.482334 0.000000 18 O 6.050813 4.539495 0.000000 19 H 7.804836 5.638510 2.809288 0.000000 20 O 4.784634 2.642127 4.599864 4.513183 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002393 -1.152484 1.566524 2 6 0 -0.000084 -0.669279 2.984323 3 1 0 0.001584 -1.356206 3.820166 4 6 0 0.000084 0.669279 2.984323 5 6 0 0.002393 1.152484 1.566524 6 7 0 0.000000 0.000000 0.760565 7 6 0 -0.000000 -0.000000 -0.657936 8 6 0 -0.880221 -0.836664 -1.347796 9 6 0 -0.869757 -0.837819 -2.741902 10 6 0 -0.000000 -0.000000 -3.442269 11 6 0 0.869757 0.837819 -2.741902 12 6 0 0.880221 0.836664 -1.347796 13 1 0 1.556336 1.481150 -0.797729 14 1 0 1.548950 1.491306 -3.280032 15 1 0 -0.000000 -0.000000 -4.527489 16 1 0 -1.548950 -1.491306 -3.280032 17 1 0 -1.556336 -1.481150 -0.797729 18 8 0 0.000000 2.299932 1.174135 19 1 0 -0.001584 1.356206 3.820166 20 8 0 -0.000000 -2.299932 1.174135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6593115 0.6265234 0.4877002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.7229255101 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.64D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001497 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RHF) = -587.103846784 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15048132D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9510855530D-01 E2= -0.2725629686D+00 alpha-beta T2 = 0.4858922097D+00 E2= -0.1469664000D+01 beta-beta T2 = 0.9510855530D-01 E2= -0.2725629686D+00 ANorm= 0.1294646407D+01 E2 = -0.2014789937D+01 EUMP2 = -0.58911863672105D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.65D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.40D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.00D-05 Max=8.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.25D-05 Max=8.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.22D-06 Max=3.60D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.16D-06 Max=1.58D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-06 Max=5.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-07 Max=3.55D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.68D-08 Max=1.29D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=9.19D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=1.50D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.64D-10 Max=5.20D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.35D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.83D-11 Max=4.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665966 0.000607407 0.000524088 2 6 0.000243150 -0.000208383 -0.000519909 3 1 -0.000168397 -0.000033870 0.000062691 4 6 -0.000511058 0.000209482 -0.000260361 5 6 0.000846918 -0.000608149 0.000002923 6 7 0.000146179 -0.000000599 0.000425738 7 6 -0.000058879 0.000000241 -0.000171482 8 6 -0.000181297 0.000055325 -0.000163584 9 6 -0.000019006 0.000048125 0.000185975 10 6 0.000054350 -0.000000223 0.000158291 11 6 0.000129197 -0.000048576 0.000134953 12 6 0.000042523 -0.000054756 -0.000240588 13 1 0.000038527 -0.000041515 0.000008259 14 1 0.000038740 -0.000058589 0.000010121 15 1 0.000018895 -0.000000077 0.000055032 16 1 -0.000024301 0.000058530 0.000031932 17 1 -0.000025291 0.000041461 0.000030288 18 8 -0.000468647 0.000208504 0.000037971 19 1 0.000171418 0.000033857 -0.000053891 20 8 0.000392946 -0.000208194 -0.000258447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846918 RMS 0.000258177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468097 RMS 0.000127567 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-05 DEPred=-2.28D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2315D-02 Trust test= 1.03D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01117 0.01197 0.01283 0.01316 0.01527 Eigenvalues --- 0.01870 0.01897 0.01927 0.02185 0.02206 Eigenvalues --- 0.02210 0.02213 0.02215 0.02216 0.02218 Eigenvalues --- 0.02221 0.02409 0.14127 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.21986 Eigenvalues --- 0.22000 0.22716 0.23516 0.24944 0.24999 Eigenvalues --- 0.25000 0.25000 0.26872 0.31157 0.32792 Eigenvalues --- 0.35608 0.35609 0.35662 0.35867 0.36043 Eigenvalues --- 0.36096 0.36134 0.39023 0.41942 0.42806 Eigenvalues --- 0.43244 0.43771 0.46885 0.47233 0.47253 Eigenvalues --- 0.48865 0.57981 0.87104 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50006520D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93337 0.06663 Iteration 1 RMS(Cart)= 0.00181524 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 ClnCor: largest displacement from symmetrization is 3.78D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83058 -0.00045 0.00007 -0.00180 -0.00173 2.82885 R2 2.65760 -0.00027 0.00012 -0.00139 -0.00127 2.65633 R3 2.29165 0.00047 -0.00016 0.00163 0.00147 2.29312 R4 2.04449 -0.00011 0.00000 -0.00028 -0.00027 2.04422 R5 2.52951 0.00004 -0.00005 0.00068 0.00062 2.53013 R6 2.83058 -0.00045 0.00007 -0.00180 -0.00173 2.82885 R7 2.04449 -0.00011 0.00000 -0.00028 -0.00027 2.04422 R8 2.65760 -0.00027 0.00012 -0.00139 -0.00127 2.65633 R9 2.29165 0.00047 -0.00016 0.00163 0.00147 2.29312 R10 2.68058 -0.00004 -0.00002 -0.00021 -0.00023 2.68035 R11 2.63933 -0.00021 -0.00005 -0.00010 -0.00014 2.63919 R12 2.63933 -0.00021 -0.00005 -0.00010 -0.00014 2.63919 R13 2.63455 -0.00030 -0.00001 -0.00046 -0.00047 2.63408 R14 2.04847 -0.00004 0.00004 -0.00025 -0.00021 2.04827 R15 2.63814 -0.00019 0.00004 -0.00047 -0.00044 2.63770 R16 2.05097 -0.00007 -0.00000 -0.00012 -0.00012 2.05085 R17 2.63814 -0.00019 0.00004 -0.00047 -0.00044 2.63770 R18 2.05077 -0.00006 0.00001 -0.00015 -0.00015 2.05062 R19 2.63455 -0.00030 -0.00001 -0.00046 -0.00047 2.63408 R20 2.05097 -0.00007 -0.00000 -0.00012 -0.00012 2.05085 R21 2.04847 -0.00004 0.00004 -0.00025 -0.00021 2.04827 A1 1.85260 -0.00005 -0.00022 0.00102 0.00078 1.85338 A2 2.22876 -0.00002 0.00005 -0.00021 -0.00018 2.22858 A3 2.20181 0.00007 0.00018 -0.00076 -0.00060 2.20122 A4 2.12521 0.00015 -0.00026 0.00247 0.00221 2.12742 A5 1.89926 -0.00000 0.00010 -0.00057 -0.00048 1.89879 A6 2.25871 -0.00014 0.00015 -0.00190 -0.00174 2.25697 A7 1.89926 -0.00000 0.00010 -0.00057 -0.00048 1.89879 A8 2.25871 -0.00014 0.00015 -0.00190 -0.00174 2.25697 A9 2.12521 0.00015 -0.00026 0.00247 0.00221 2.12742 A10 1.85260 -0.00005 -0.00022 0.00102 0.00078 1.85338 A11 2.22876 -0.00002 0.00005 -0.00021 -0.00018 2.22858 A12 2.20181 0.00007 0.00018 -0.00076 -0.00060 2.20122 A13 1.92105 0.00011 0.00024 -0.00086 -0.00062 1.92043 A14 2.18107 -0.00006 -0.00012 0.00043 0.00031 2.18138 A15 2.18107 -0.00006 -0.00012 0.00043 0.00031 2.18138 A16 2.08740 -0.00002 -0.00004 0.00010 0.00006 2.08746 A17 2.08740 -0.00002 -0.00004 0.00010 0.00006 2.08746 A18 2.10838 0.00003 0.00008 -0.00019 -0.00011 2.10827 A19 2.08252 -0.00001 -0.00004 0.00008 0.00004 2.08257 A20 2.09278 -0.00004 0.00007 -0.00070 -0.00063 2.09215 A21 2.10786 0.00005 -0.00004 0.00063 0.00059 2.10845 A22 2.10116 -0.00002 0.00000 -0.00011 -0.00010 2.10105 A23 2.08474 0.00002 -0.00005 0.00045 0.00040 2.08513 A24 2.09727 -0.00000 0.00005 -0.00034 -0.00029 2.09698 A25 2.09051 0.00003 -0.00001 0.00024 0.00023 2.09074 A26 2.09634 -0.00001 0.00001 -0.00012 -0.00011 2.09622 A27 2.09634 -0.00001 0.00001 -0.00012 -0.00011 2.09622 A28 2.10116 -0.00002 0.00000 -0.00011 -0.00010 2.10105 A29 2.09727 -0.00000 0.00005 -0.00034 -0.00029 2.09698 A30 2.08474 0.00002 -0.00005 0.00045 0.00040 2.08513 A31 2.08252 -0.00001 -0.00004 0.00008 0.00004 2.08257 A32 2.09278 -0.00004 0.00007 -0.00070 -0.00063 2.09215 A33 2.10786 0.00005 -0.00004 0.00063 0.00059 2.10845 D1 -3.13852 -0.00006 -0.00006 -0.00236 -0.00241 -3.14093 D2 0.00261 -0.00011 -0.00011 -0.00591 -0.00602 -0.00341 D3 -0.00283 0.00010 0.00028 0.00716 0.00745 0.00462 D4 3.13830 0.00005 0.00024 0.00361 0.00385 -3.14104 D5 -0.00091 0.00004 0.00004 0.00205 0.00209 0.00119 D6 3.14068 0.00004 0.00004 0.00205 0.00209 -3.14041 D7 -3.13671 -0.00012 -0.00030 -0.00728 -0.00757 3.13890 D8 0.00488 -0.00012 -0.00030 -0.00728 -0.00757 -0.00269 D9 -0.00317 0.00014 0.00013 0.00718 0.00731 0.00414 D10 3.13791 0.00008 0.00008 0.00328 0.00336 3.14126 D11 3.13791 0.00008 0.00008 0.00328 0.00336 3.14126 D12 -0.00420 0.00002 0.00003 -0.00063 -0.00060 -0.00479 D13 0.00261 -0.00011 -0.00011 -0.00591 -0.00602 -0.00341 D14 3.13830 0.00005 0.00024 0.00361 0.00385 -3.14104 D15 -3.13852 -0.00006 -0.00006 -0.00236 -0.00241 -3.14093 D16 -0.00283 0.00010 0.00028 0.00716 0.00745 0.00462 D17 -0.00091 0.00004 0.00004 0.00205 0.00209 0.00119 D18 3.14068 0.00004 0.00004 0.00205 0.00209 -3.14041 D19 -3.13671 -0.00012 -0.00030 -0.00728 -0.00757 3.13890 D20 0.00488 -0.00012 -0.00030 -0.00728 -0.00757 -0.00269 D21 0.80869 0.00003 -0.00054 0.00583 0.00528 0.81397 D22 -2.33291 0.00003 -0.00054 0.00583 0.00528 -2.32762 D23 -2.33291 0.00003 -0.00054 0.00583 0.00528 -2.32762 D24 0.80869 0.00003 -0.00054 0.00583 0.00528 0.81397 D25 -3.13497 0.00000 0.00001 0.00007 0.00007 -3.13490 D26 -0.00141 -0.00000 -0.00012 0.00055 0.00043 -0.00098 D27 0.00662 0.00000 0.00001 0.00007 0.00007 0.00669 D28 3.14018 -0.00000 -0.00012 0.00055 0.00043 3.14061 D29 -3.13497 0.00000 0.00001 0.00007 0.00007 -3.13490 D30 -0.00141 -0.00000 -0.00012 0.00055 0.00043 -0.00098 D31 0.00662 0.00000 0.00001 0.00007 0.00007 0.00669 D32 3.14018 -0.00000 -0.00012 0.00055 0.00043 3.14061 D33 -0.01331 -0.00000 -0.00001 -0.00014 -0.00015 -0.01346 D34 3.13555 -0.00001 -0.00000 -0.00045 -0.00046 3.13509 D35 3.13639 0.00000 0.00011 -0.00061 -0.00050 3.13589 D36 0.00206 -0.00000 0.00012 -0.00093 -0.00081 0.00125 D37 0.00673 0.00000 0.00001 0.00007 0.00008 0.00680 D38 -3.13486 0.00000 0.00001 0.00007 0.00008 -3.13479 D39 3.14101 0.00001 -0.00000 0.00039 0.00039 3.14139 D40 -0.00059 0.00001 -0.00000 0.00039 0.00039 -0.00020 D41 0.00673 0.00000 0.00001 0.00007 0.00008 0.00680 D42 3.14101 0.00001 -0.00000 0.00039 0.00039 3.14139 D43 -3.13486 0.00000 0.00001 0.00007 0.00008 -3.13479 D44 -0.00059 0.00001 -0.00000 0.00039 0.00039 -0.00020 D45 -0.01331 -0.00000 -0.00001 -0.00014 -0.00015 -0.01346 D46 3.13639 0.00000 0.00011 -0.00061 -0.00050 3.13589 D47 3.13555 -0.00001 -0.00000 -0.00045 -0.00046 3.13509 D48 0.00206 -0.00000 0.00012 -0.00093 -0.00081 0.00125 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009393 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-7.504313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001456 0.006446 -0.007865 2 6 0 0.002659 0.001104 1.489085 3 1 0 0.922677 0.002741 2.058084 4 6 0 -1.263662 -0.000353 1.923879 5 6 0 -2.179976 -0.001922 0.740126 6 7 0 -1.352438 0.003335 -0.396121 7 6 0 -1.813048 0.005223 -1.737623 8 6 0 -1.245863 -0.873647 -2.663031 9 6 0 -1.697365 -0.861255 -3.981719 10 6 0 -2.717090 0.008929 -4.370601 11 6 0 -3.282099 0.877249 -3.435148 12 6 0 -2.828309 0.885930 -2.117216 13 1 0 -3.258514 1.561019 -1.386455 14 1 0 -4.075132 1.556382 -3.731238 15 1 0 -3.069484 0.010374 -5.396929 16 1 0 -1.254069 -1.538954 -4.704217 17 1 0 -0.458082 -1.550201 -2.352373 18 8 0 -3.393439 -0.002930 0.741277 19 1 0 -1.640105 -0.004219 2.938015 20 8 0 0.956774 0.008500 -0.752369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496965 0.000000 3 H 2.263224 1.081755 0.000000 4 C 2.307563 1.338887 2.190457 0.000000 5 C 2.303369 2.307563 3.370978 1.496965 0.000000 6 N 1.405668 2.321700 3.346531 2.321700 1.405668 7 C 2.504781 3.702493 4.678845 3.702493 2.504781 8 C 3.061538 4.423128 5.268733 4.669336 3.635099 9 C 4.406873 5.793397 6.640055 5.983756 4.823607 10 C 5.138885 6.460109 7.387552 6.460109 5.138885 11 C 4.823607 5.983756 6.972840 5.793397 4.406873 12 C 3.635099 4.669336 5.681817 4.423128 3.061538 13 H 3.863371 4.619234 5.636971 4.168409 2.851031 14 H 5.732420 6.804340 7.804367 6.504471 5.100297 15 H 6.201195 7.540248 8.456632 7.540248 6.201195 16 H 5.100297 6.504471 7.269372 6.804340 5.732420 17 H 2.851031 4.168409 4.875475 4.619234 3.863371 18 O 3.473738 3.477459 4.512524 2.436084 1.213464 19 H 3.370978 2.190457 2.709645 1.081755 2.263224 20 O 1.213464 2.436084 2.810666 3.477459 3.473738 6 7 8 9 10 6 N 0.000000 7 C 1.418378 0.000000 8 C 2.432969 1.396599 0.000000 9 C 3.704458 2.408346 1.393896 0.000000 10 C 4.202237 2.783860 2.420588 1.395811 0.000000 11 C 3.704458 2.408346 2.794291 2.415061 1.395811 12 C 2.432969 1.396599 2.428613 2.794291 2.420588 13 H 2.653351 2.152485 3.407053 3.878142 3.406941 14 H 4.576902 3.390814 3.879545 3.400218 2.155846 15 H 5.287380 3.869002 3.403129 2.155288 1.085142 16 H 4.576902 3.390814 2.146892 1.085261 2.155846 17 H 2.653351 2.152485 1.083897 2.159916 3.406941 18 O 2.336536 2.939839 4.118196 5.091176 5.156441 19 H 3.346531 4.678845 5.681817 6.972840 7.387552 20 O 2.336536 2.939839 3.046379 4.269618 5.156441 11 12 13 14 15 11 C 0.000000 12 C 1.393896 0.000000 13 H 2.159916 1.083897 0.000000 14 H 1.085261 2.146892 2.482920 0.000000 15 H 2.155288 3.403129 4.303967 2.485155 0.000000 16 H 3.400218 3.879545 4.963384 4.299557 2.485155 17 H 3.878142 3.407053 4.295941 4.963384 4.303967 18 O 4.269618 3.046379 2.644122 4.785347 6.146763 19 H 6.640055 5.268733 4.875475 7.269372 8.456632 20 O 5.091176 4.118196 4.536633 6.048940 6.146763 16 17 18 19 20 16 H 0.000000 17 H 2.482920 0.000000 18 O 6.048940 4.536633 0.000000 19 H 7.804367 5.636971 2.810666 0.000000 20 O 4.785347 2.644122 4.599507 4.512524 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.151685 1.566563 2 6 0 -0.001704 -0.669441 2.983723 3 1 0 -0.001442 -1.354822 3.820651 4 6 0 0.001704 0.669441 2.983723 5 6 0 -0.000000 1.151685 1.566563 6 7 0 0.000000 0.000000 0.760631 7 6 0 -0.000000 -0.000000 -0.657746 8 6 0 -0.882824 -0.833763 -1.347637 9 6 0 -0.872292 -0.835007 -2.741493 10 6 0 -0.000000 -0.000000 -3.441606 11 6 0 0.872292 0.835007 -2.741493 12 6 0 0.882824 0.833763 -1.347637 13 1 0 1.560982 1.475504 -0.797089 14 1 0 1.553080 1.486435 -3.279973 15 1 0 -0.000000 -0.000000 -4.526749 16 1 0 -1.553080 -1.486435 -3.279973 17 1 0 -1.560982 -1.475504 -0.797089 18 8 0 0.002640 2.299752 1.173588 19 1 0 0.001442 1.354822 3.820651 20 8 0 -0.002640 -2.299752 1.173588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598223 0.6265653 0.4879509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8047010954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000783 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103780854 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15439399D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9511105314D-01 E2= -0.2725793313D+00 alpha-beta T2 = 0.4858958019D+00 E2= -0.1469695290D+01 beta-beta T2 = 0.9511105314D-01 E2= -0.2725793313D+00 ANorm= 0.1294649724D+01 E2 = -0.2014853953D+01 EUMP2 = -0.58911863480735D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.02D-05 Max=8.68D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.27D-05 Max=9.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.34D-06 Max=3.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.23D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.70D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.50D-09 Max=9.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.64D-10 Max=5.15D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.43D-11 Max=1.17D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.92D-11 Max=5.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667315 -0.001025709 -0.000525200 2 6 -0.000199386 0.000466184 -0.000013138 3 1 -0.000004384 0.000066992 -0.000041195 4 6 0.000148858 -0.000465977 -0.000134021 5 6 -0.000848303 0.001026451 -0.000001918 6 7 0.000144414 -0.000000592 0.000420598 7 6 -0.000120405 0.000000494 -0.000350674 8 6 -0.000107262 0.000056582 0.000087254 9 6 0.000064094 -0.000065338 0.000001032 10 6 0.000016015 -0.000000066 0.000046644 11 6 -0.000049885 0.000065279 0.000040351 12 6 0.000138189 -0.000056709 0.000002818 13 1 -0.000045598 0.000015803 0.000036778 14 1 0.000016654 -0.000004801 0.000027622 15 1 -0.000000345 0.000000001 -0.000001004 16 1 0.000003830 0.000004717 0.000032038 17 1 0.000058560 -0.000015856 0.000000971 18 8 0.000465199 -0.000347536 0.000066945 19 1 -0.000021904 -0.000066884 -0.000035368 20 8 -0.000325657 0.000346964 0.000339465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026451 RMS 0.000293407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464845 RMS 0.000117646 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.91D-06 DEPred=-7.50D-06 R=-2.55D-01 Trust test=-2.55D-01 RLast= 2.64D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.01117 0.01119 0.01283 0.01324 0.01527 Eigenvalues --- 0.01867 0.01927 0.02185 0.02200 0.02206 Eigenvalues --- 0.02210 0.02215 0.02216 0.02216 0.02221 Eigenvalues --- 0.02256 0.04300 0.12383 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.21921 Eigenvalues --- 0.22000 0.22717 0.23417 0.24947 0.25000 Eigenvalues --- 0.25000 0.25000 0.27150 0.31155 0.32718 Eigenvalues --- 0.35608 0.35610 0.35637 0.35867 0.36039 Eigenvalues --- 0.36043 0.36310 0.38340 0.41945 0.42806 Eigenvalues --- 0.43243 0.44301 0.46885 0.47215 0.47233 Eigenvalues --- 0.48154 0.57425 0.83761 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.31057792D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48308 0.26692 0.25000 Iteration 1 RMS(Cart)= 0.00279463 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 ClnCor: largest displacement from symmetrization is 3.86D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82885 -0.00007 0.00116 -0.00189 -0.00072 2.82813 R2 2.65633 0.00010 0.00110 -0.00132 -0.00022 2.65610 R3 2.29312 -0.00046 -0.00137 0.00156 0.00018 2.29330 R4 2.04422 -0.00003 0.00016 -0.00028 -0.00012 2.04410 R5 2.53013 -0.00004 -0.00052 0.00076 0.00024 2.53037 R6 2.82885 -0.00007 0.00116 -0.00189 -0.00072 2.82813 R7 2.04422 -0.00003 0.00016 -0.00028 -0.00012 2.04410 R8 2.65633 0.00010 0.00110 -0.00132 -0.00022 2.65610 R9 2.29312 -0.00046 -0.00137 0.00156 0.00018 2.29330 R10 2.68035 0.00008 0.00004 -0.00013 -0.00009 2.68025 R11 2.63919 -0.00013 -0.00010 -0.00016 -0.00026 2.63893 R12 2.63919 -0.00013 -0.00010 -0.00016 -0.00026 2.63893 R13 2.63408 -0.00008 0.00020 -0.00044 -0.00025 2.63383 R14 2.04827 0.00005 0.00025 -0.00017 0.00009 2.04836 R15 2.63770 0.00005 0.00037 -0.00036 0.00000 2.63770 R16 2.05085 -0.00002 0.00005 -0.00012 -0.00007 2.05078 R17 2.63770 0.00005 0.00037 -0.00036 0.00000 2.63770 R18 2.05062 0.00000 0.00010 -0.00013 -0.00003 2.05060 R19 2.63408 -0.00008 0.00020 -0.00044 -0.00025 2.63383 R20 2.05085 -0.00002 0.00005 -0.00012 -0.00007 2.05078 R21 2.04827 0.00005 0.00025 -0.00017 0.00009 2.04836 A1 1.85338 -0.00023 -0.00124 0.00072 -0.00053 1.85286 A2 2.22858 0.00004 0.00027 -0.00016 0.00011 2.22869 A3 2.20122 0.00019 0.00097 -0.00055 0.00042 2.20163 A4 2.12742 -0.00009 -0.00211 0.00245 0.00033 2.12775 A5 1.89879 0.00011 0.00064 -0.00046 0.00018 1.89897 A6 2.25697 -0.00002 0.00148 -0.00198 -0.00050 2.25647 A7 1.89879 0.00011 0.00064 -0.00046 0.00018 1.89897 A8 2.25697 -0.00002 0.00148 -0.00198 -0.00050 2.25647 A9 2.12742 -0.00009 -0.00211 0.00245 0.00033 2.12775 A10 1.85338 -0.00023 -0.00124 0.00072 -0.00053 1.85286 A11 2.22858 0.00004 0.00027 -0.00016 0.00011 2.22869 A12 2.20122 0.00019 0.00097 -0.00055 0.00042 2.20163 A13 1.92043 0.00023 0.00121 -0.00050 0.00070 1.92113 A14 2.18138 -0.00012 -0.00060 0.00025 -0.00035 2.18103 A15 2.18138 -0.00012 -0.00060 0.00025 -0.00035 2.18103 A16 2.08746 -0.00006 -0.00018 -0.00001 -0.00019 2.08727 A17 2.08746 -0.00006 -0.00018 -0.00001 -0.00019 2.08727 A18 2.10827 0.00013 0.00036 0.00002 0.00038 2.10865 A19 2.08257 -0.00003 -0.00015 0.00001 -0.00014 2.08242 A20 2.09215 0.00002 0.00060 -0.00069 -0.00009 2.09206 A21 2.10845 0.00001 -0.00045 0.00068 0.00023 2.10868 A22 2.10105 -0.00005 0.00006 -0.00022 -0.00015 2.10090 A23 2.08513 0.00000 -0.00041 0.00047 0.00006 2.08519 A24 2.09698 0.00005 0.00034 -0.00025 0.00010 2.09708 A25 2.09074 0.00003 -0.00017 0.00039 0.00021 2.09095 A26 2.09622 -0.00002 0.00009 -0.00019 -0.00011 2.09612 A27 2.09622 -0.00002 0.00009 -0.00019 -0.00011 2.09612 A28 2.10105 -0.00005 0.00006 -0.00022 -0.00015 2.10090 A29 2.09698 0.00005 0.00034 -0.00025 0.00010 2.09708 A30 2.08513 0.00000 -0.00041 0.00047 0.00006 2.08519 A31 2.08257 -0.00003 -0.00015 0.00001 -0.00014 2.08242 A32 2.09215 0.00002 0.00060 -0.00069 -0.00009 2.09206 A33 2.10845 0.00001 -0.00045 0.00068 0.00023 2.10868 D1 -3.14093 0.00011 0.00102 0.00107 0.00209 -3.13884 D2 -0.00341 0.00024 0.00271 0.00272 0.00543 0.00202 D3 0.00462 -0.00018 -0.00279 -0.00260 -0.00539 -0.00077 D4 -3.14104 -0.00005 -0.00110 -0.00095 -0.00205 3.14010 D5 0.00119 -0.00008 -0.00094 -0.00094 -0.00189 -0.00070 D6 -3.14041 -0.00008 -0.00094 -0.00094 -0.00189 3.14089 D7 3.13890 0.00020 0.00279 0.00265 0.00544 -3.13885 D8 -0.00269 0.00020 0.00279 0.00265 0.00544 0.00274 D9 0.00414 -0.00029 -0.00329 -0.00330 -0.00659 -0.00246 D10 3.14126 -0.00015 -0.00145 -0.00148 -0.00293 3.13834 D11 3.14126 -0.00015 -0.00145 -0.00148 -0.00293 3.13834 D12 -0.00479 -0.00001 0.00040 0.00035 0.00074 -0.00405 D13 -0.00341 0.00024 0.00271 0.00272 0.00543 0.00202 D14 -3.14104 -0.00005 -0.00110 -0.00095 -0.00205 3.14010 D15 -3.14093 0.00011 0.00102 0.00107 0.00209 -3.13884 D16 0.00462 -0.00018 -0.00279 -0.00260 -0.00539 -0.00077 D17 0.00119 -0.00008 -0.00094 -0.00094 -0.00189 -0.00070 D18 -3.14041 -0.00008 -0.00094 -0.00094 -0.00189 3.14089 D19 3.13890 0.00020 0.00279 0.00265 0.00544 -3.13885 D20 -0.00269 0.00020 0.00279 0.00265 0.00544 0.00274 D21 0.81397 0.00001 -0.00477 0.00681 0.00204 0.81601 D22 -2.32762 0.00001 -0.00477 0.00681 0.00204 -2.32558 D23 -2.32762 0.00001 -0.00477 0.00681 0.00204 -2.32558 D24 0.81397 0.00001 -0.00477 0.00681 0.00204 0.81601 D25 -3.13490 -0.00000 -0.00001 0.00005 0.00003 -3.13487 D26 -0.00098 -0.00001 -0.00067 0.00037 -0.00030 -0.00128 D27 0.00669 -0.00000 -0.00001 0.00005 0.00003 0.00673 D28 3.14061 -0.00001 -0.00067 0.00037 -0.00030 3.14032 D29 -3.13490 -0.00000 -0.00001 0.00005 0.00003 -3.13487 D30 -0.00098 -0.00001 -0.00067 0.00037 -0.00030 -0.00128 D31 0.00669 -0.00000 -0.00001 0.00005 0.00003 0.00673 D32 3.14061 -0.00001 -0.00067 0.00037 -0.00030 3.14032 D33 -0.01346 0.00000 0.00003 -0.00009 -0.00006 -0.01352 D34 3.13509 -0.00000 0.00022 -0.00045 -0.00023 3.13486 D35 3.13589 0.00001 0.00068 -0.00041 0.00027 3.13616 D36 0.00125 0.00001 0.00088 -0.00078 0.00010 0.00135 D37 0.00680 -0.00000 -0.00001 0.00005 0.00003 0.00684 D38 -3.13479 -0.00000 -0.00001 0.00005 0.00003 -3.13476 D39 3.14139 0.00000 -0.00021 0.00041 0.00020 -3.14159 D40 -0.00020 0.00000 -0.00021 0.00041 0.00020 0.00000 D41 0.00680 -0.00000 -0.00001 0.00005 0.00003 0.00684 D42 3.14139 0.00000 -0.00021 0.00041 0.00020 -3.14159 D43 -3.13479 -0.00000 -0.00001 0.00005 0.00003 -3.13476 D44 -0.00020 0.00000 -0.00021 0.00041 0.00020 0.00000 D45 -0.01346 0.00000 0.00003 -0.00009 -0.00006 -0.01352 D46 3.13589 0.00001 0.00068 -0.00041 0.00027 3.13616 D47 3.13509 -0.00000 0.00022 -0.00045 -0.00023 3.13486 D48 0.00125 0.00001 0.00088 -0.00078 0.00010 0.00135 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.010596 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-6.301170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001438 0.006586 -0.008385 2 6 0 0.002408 0.003901 1.488190 3 1 0 0.922073 0.008087 2.057625 4 6 0 -1.264017 -0.003148 1.923011 5 6 0 -2.180310 -0.002060 0.739726 6 7 0 -1.352442 0.003335 -0.396133 7 6 0 -1.813036 0.005223 -1.737588 8 6 0 -1.247348 -0.875261 -2.662171 9 6 0 -1.698720 -0.862892 -3.980765 10 6 0 -2.716898 0.008928 -4.370041 11 6 0 -3.280443 0.878884 -3.435223 12 6 0 -2.826607 0.887543 -2.117445 13 1 0 -3.255609 1.563593 -1.386798 14 1 0 -4.072366 1.559093 -3.731683 15 1 0 -3.069287 0.010373 -5.396357 16 1 0 -1.256528 -1.541666 -4.702876 17 1 0 -0.460587 -1.552778 -2.350865 18 8 0 -3.393854 -0.008536 0.740943 19 1 0 -1.639915 -0.009563 2.937268 20 8 0 0.956901 0.014107 -0.752873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496582 0.000000 3 H 2.263023 1.081692 0.000000 4 C 2.307486 1.339012 2.190259 0.000000 5 C 2.303742 2.307486 3.370718 1.496582 0.000000 6 N 1.405550 2.320838 3.345799 2.320838 1.405550 7 C 2.504402 3.701551 4.678085 3.701551 2.504402 8 C 3.061458 4.422704 5.269077 4.667414 3.633979 9 C 4.406423 5.792636 6.639979 5.981864 4.822447 10 C 5.137876 6.458601 7.386272 6.458601 5.137876 11 C 4.822447 5.981864 6.970711 5.792636 4.406423 12 C 3.633979 4.667414 5.679548 4.422704 3.061458 13 H 3.861855 4.616587 5.633532 4.168447 2.851253 14 H 5.731115 6.802167 7.801675 6.504075 5.100057 15 H 6.200158 7.538723 8.455343 7.538723 6.200158 16 H 5.100057 6.504075 7.269967 6.802167 5.731115 17 H 2.851253 4.168447 4.876765 4.616587 3.861855 18 O 3.474220 3.477518 4.512334 2.435882 1.213562 19 H 3.370718 2.190259 2.708849 1.081692 2.263023 20 O 1.213562 2.435882 2.810720 3.477518 3.474220 6 7 8 9 10 6 N 0.000000 7 C 1.418328 0.000000 8 C 2.432674 1.396462 0.000000 9 C 3.704031 2.408014 1.393765 0.000000 10 C 4.201633 2.783305 2.420369 1.395812 0.000000 11 C 3.704031 2.408014 2.794300 2.415212 1.395812 12 C 2.432674 1.396462 2.428634 2.794300 2.420369 13 H 2.652898 2.152345 3.407007 3.878195 3.406895 14 H 4.576490 3.390501 3.879518 3.400330 2.155877 15 H 5.286762 3.868434 3.402879 2.155214 1.085129 16 H 4.576490 3.390501 2.146778 1.085225 2.155877 17 H 2.652898 2.152345 1.083943 2.159974 3.406895 18 O 2.336759 2.939778 4.115809 5.089001 5.155651 19 H 3.345799 4.678085 5.679548 6.970711 7.386272 20 O 2.336759 2.939778 3.048788 4.270918 5.155651 11 12 13 14 15 11 C 0.000000 12 C 1.393765 0.000000 13 H 2.159974 1.083943 0.000000 14 H 1.085225 2.146778 2.483063 0.000000 15 H 2.155214 3.402879 4.303926 2.485124 0.000000 16 H 3.400330 3.879518 4.963400 4.299636 2.485124 17 H 3.878195 3.407007 4.295735 4.963400 4.303926 18 O 4.270918 3.048788 2.649147 4.787716 6.145906 19 H 6.639979 5.269077 4.876765 7.269967 8.455343 20 O 5.089001 4.115809 4.532991 6.045975 6.145906 16 17 18 19 20 16 H 0.000000 17 H 2.483063 0.000000 18 O 6.045975 4.532991 0.000000 19 H 7.801675 5.633532 2.810720 0.000000 20 O 4.787716 2.649147 4.600116 4.512334 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001740 -1.151870 1.566181 2 6 0 0.000000 -0.669506 2.982895 3 1 0 0.001696 -1.354424 3.820118 4 6 0 0.000000 0.669506 2.982895 5 6 0 0.001740 1.151870 1.566181 6 7 0 0.000000 0.000000 0.760722 7 6 0 -0.000000 -0.000000 -0.657606 8 6 0 -0.885787 -0.830630 -1.347201 9 6 0 -0.875280 -0.831983 -2.740925 10 6 0 -0.000000 -0.000000 -3.440911 11 6 0 0.875280 0.831983 -2.740925 12 6 0 0.885787 0.830630 -1.347201 13 1 0 1.565947 1.470084 -0.796369 14 1 0 1.558199 1.481125 -3.279395 15 1 0 -0.000000 -0.000000 -4.526040 16 1 0 -1.558199 -1.481125 -3.279395 17 1 0 -1.565947 -1.470084 -0.796369 18 8 0 0.000786 2.300058 1.173249 19 1 0 -0.001696 1.354424 3.820118 20 8 0 -0.000786 -2.300058 1.173249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594989 0.6265747 0.4882548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8455071495 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000372 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103777697 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15282978D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9510900733D-01 E2= -0.2725824096D+00 alpha-beta T2 = 0.4858849618D+00 E2= -0.1469697537D+01 beta-beta T2 = 0.9510900733D-01 E2= -0.2725824096D+00 ANorm= 0.1294643957D+01 E2 = -0.2014862356D+01 EUMP2 = -0.58911864005315D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.02D-05 Max=8.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.27D-05 Max=8.93D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.32D-06 Max=3.70D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.24D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.53D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.70D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.50D-09 Max=9.28D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=5.14D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.35D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.83D-11 Max=4.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732414 0.000251514 -0.000549296 2 6 -0.000269096 -0.000105812 0.000241934 3 1 0.000044160 -0.000015028 -0.000031918 4 6 0.000361047 0.000105435 0.000025869 5 6 -0.000915578 -0.000250763 0.000015841 6 7 0.000027861 -0.000000114 0.000081143 7 6 -0.000077924 0.000000319 -0.000226948 8 6 -0.000049265 0.000054007 0.000110940 9 6 0.000029968 -0.000029369 -0.000052993 10 6 -0.000004531 0.000000019 -0.000013197 11 6 -0.000056175 0.000029476 -0.000023333 12 6 0.000106977 -0.000054243 0.000057142 13 1 -0.000035984 0.000017683 0.000016786 14 1 0.000005143 0.000009375 0.000006276 15 1 -0.000004068 0.000000017 -0.000011846 16 1 -0.000000211 -0.000009396 0.000008088 17 1 0.000038690 -0.000017694 -0.000008903 18 8 0.000613087 0.000087958 -0.000013388 19 1 -0.000054440 0.000015070 0.000001979 20 8 -0.000492077 -0.000088454 0.000365825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915578 RMS 0.000222670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613561 RMS 0.000097935 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.25D-06 DEPred=-6.30D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.5227D-01 5.6112D-02 Trust test= 8.33D-01 RLast= 1.87D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.01107 0.01117 0.01283 0.01327 0.01527 Eigenvalues --- 0.01866 0.01927 0.02185 0.02206 0.02207 Eigenvalues --- 0.02210 0.02215 0.02216 0.02220 0.02221 Eigenvalues --- 0.02259 0.05101 0.13408 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.21877 Eigenvalues --- 0.22000 0.22717 0.23458 0.24914 0.25000 Eigenvalues --- 0.25000 0.25000 0.28986 0.31156 0.32690 Eigenvalues --- 0.35590 0.35608 0.35612 0.35867 0.36032 Eigenvalues --- 0.36043 0.36292 0.39514 0.42105 0.42807 Eigenvalues --- 0.43244 0.44202 0.46791 0.46885 0.47233 Eigenvalues --- 0.47696 0.57334 0.93711 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.36158817D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76002 0.15219 0.00321 0.08458 Iteration 1 RMS(Cart)= 0.00116462 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 6.03D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82813 0.00017 0.00042 0.00028 0.00070 2.82883 R2 2.65610 0.00014 0.00031 0.00020 0.00052 2.65662 R3 2.29330 -0.00061 -0.00038 -0.00043 -0.00081 2.29249 R4 2.04410 0.00002 0.00006 0.00001 0.00006 2.04417 R5 2.53037 -0.00014 -0.00018 -0.00028 -0.00046 2.52991 R6 2.82813 0.00017 0.00042 0.00028 0.00070 2.82883 R7 2.04410 0.00002 0.00006 0.00001 0.00006 2.04417 R8 2.65610 0.00014 0.00031 0.00020 0.00052 2.65662 R9 2.29330 -0.00061 -0.00038 -0.00043 -0.00081 2.29249 R10 2.68025 0.00015 0.00002 0.00037 0.00038 2.68064 R11 2.63893 -0.00006 0.00001 -0.00011 -0.00009 2.63884 R12 2.63893 -0.00006 0.00001 -0.00011 -0.00009 2.63884 R13 2.63383 0.00005 0.00008 0.00001 0.00010 2.63393 R14 2.04836 0.00004 0.00005 0.00001 0.00006 2.04841 R15 2.63770 0.00004 0.00008 -0.00001 0.00008 2.63778 R16 2.05078 0.00000 0.00002 -0.00002 -0.00000 2.05078 R17 2.63770 0.00004 0.00008 -0.00001 0.00008 2.63778 R18 2.05060 0.00001 0.00003 -0.00000 0.00002 2.05062 R19 2.63383 0.00005 0.00008 0.00001 0.00010 2.63393 R20 2.05078 0.00000 0.00002 -0.00002 -0.00000 2.05078 R21 2.04836 0.00004 0.00005 0.00001 0.00006 2.04841 A1 1.85286 -0.00008 -0.00022 -0.00008 -0.00031 1.85255 A2 2.22869 0.00005 0.00005 0.00005 0.00011 2.22880 A3 2.20163 0.00002 0.00018 0.00003 0.00020 2.20184 A4 2.12775 -0.00008 -0.00060 -0.00019 -0.00079 2.12696 A5 1.89897 0.00006 0.00013 0.00008 0.00021 1.89918 A6 2.25647 0.00002 0.00047 0.00011 0.00058 2.25704 A7 1.89897 0.00006 0.00013 0.00008 0.00021 1.89918 A8 2.25647 0.00002 0.00047 0.00011 0.00058 2.25704 A9 2.12775 -0.00008 -0.00060 -0.00019 -0.00079 2.12696 A10 1.85286 -0.00008 -0.00022 -0.00008 -0.00031 1.85255 A11 2.22869 0.00005 0.00005 0.00005 0.00011 2.22880 A12 2.20163 0.00002 0.00018 0.00003 0.00020 2.20184 A13 1.92113 0.00004 0.00019 0.00000 0.00019 1.92132 A14 2.18103 -0.00002 -0.00009 -0.00000 -0.00009 2.18093 A15 2.18103 -0.00002 -0.00009 -0.00000 -0.00009 2.18093 A16 2.08727 -0.00002 -0.00001 0.00001 0.00000 2.08727 A17 2.08727 -0.00002 -0.00001 0.00001 0.00000 2.08727 A18 2.10865 0.00003 0.00002 -0.00002 -0.00000 2.10865 A19 2.08242 0.00001 -0.00001 0.00005 0.00004 2.08246 A20 2.09206 0.00001 0.00017 0.00005 0.00021 2.09227 A21 2.10868 -0.00002 -0.00015 -0.00010 -0.00026 2.10842 A22 2.10090 -0.00002 0.00005 -0.00005 -0.00000 2.10090 A23 2.08519 -0.00000 -0.00012 0.00001 -0.00011 2.08508 A24 2.09708 0.00002 0.00007 0.00005 0.00011 2.09719 A25 2.09095 -0.00001 -0.00009 0.00002 -0.00007 2.09088 A26 2.09612 0.00000 0.00004 -0.00001 0.00003 2.09615 A27 2.09612 0.00000 0.00004 -0.00001 0.00003 2.09615 A28 2.10090 -0.00002 0.00005 -0.00005 -0.00000 2.10090 A29 2.09708 0.00002 0.00007 0.00005 0.00011 2.09719 A30 2.08519 -0.00000 -0.00012 0.00001 -0.00011 2.08508 A31 2.08242 0.00001 -0.00001 0.00005 0.00004 2.08246 A32 2.09206 0.00001 0.00017 0.00005 0.00021 2.09227 A33 2.10868 -0.00002 -0.00015 -0.00010 -0.00026 2.10842 D1 -3.13884 -0.00003 -0.00036 -0.00002 -0.00038 -3.13922 D2 0.00202 -0.00005 -0.00091 -0.00005 -0.00096 0.00107 D3 -0.00077 0.00004 0.00100 0.00000 0.00100 0.00023 D4 3.14010 0.00001 0.00045 -0.00003 0.00043 3.14052 D5 -0.00070 0.00002 0.00032 0.00002 0.00033 -0.00037 D6 3.14089 0.00002 0.00032 0.00002 0.00033 3.14122 D7 -3.13885 -0.00005 -0.00102 -0.00000 -0.00102 -3.13987 D8 0.00274 -0.00005 -0.00102 -0.00000 -0.00102 0.00172 D9 -0.00246 0.00007 0.00110 0.00006 0.00116 -0.00130 D10 3.13834 0.00004 0.00051 0.00002 0.00053 3.13887 D11 3.13834 0.00004 0.00051 0.00002 0.00053 3.13887 D12 -0.00405 0.00000 -0.00009 -0.00001 -0.00011 -0.00416 D13 0.00202 -0.00005 -0.00091 -0.00005 -0.00096 0.00107 D14 3.14010 0.00001 0.00045 -0.00003 0.00043 3.14052 D15 -3.13884 -0.00003 -0.00036 -0.00002 -0.00038 -3.13922 D16 -0.00077 0.00004 0.00100 0.00000 0.00100 0.00023 D17 -0.00070 0.00002 0.00032 0.00002 0.00033 -0.00037 D18 3.14089 0.00002 0.00032 0.00002 0.00033 3.14122 D19 -3.13885 -0.00005 -0.00102 -0.00000 -0.00102 -3.13987 D20 0.00274 -0.00005 -0.00102 -0.00000 -0.00102 0.00172 D21 0.81601 -0.00000 -0.00164 0.00022 -0.00143 0.81459 D22 -2.32558 -0.00000 -0.00164 0.00022 -0.00143 -2.32701 D23 -2.32558 -0.00000 -0.00164 0.00022 -0.00143 -2.32701 D24 0.81601 -0.00000 -0.00164 0.00022 -0.00143 0.81459 D25 -3.13487 0.00000 -0.00001 -0.00002 -0.00002 -3.13489 D26 -0.00128 -0.00001 -0.00012 -0.00018 -0.00030 -0.00158 D27 0.00673 0.00000 -0.00001 -0.00002 -0.00002 0.00670 D28 3.14032 -0.00001 -0.00012 -0.00018 -0.00030 3.14001 D29 -3.13487 0.00000 -0.00001 -0.00002 -0.00002 -3.13489 D30 -0.00128 -0.00001 -0.00012 -0.00018 -0.00030 -0.00158 D31 0.00673 0.00000 -0.00001 -0.00002 -0.00002 0.00670 D32 3.14032 -0.00001 -0.00012 -0.00018 -0.00030 3.14001 D33 -0.01352 0.00000 0.00001 0.00003 0.00005 -0.01347 D34 3.13486 0.00000 0.00009 0.00008 0.00017 3.13503 D35 3.13616 0.00001 0.00012 0.00020 0.00033 3.13648 D36 0.00135 0.00001 0.00020 0.00024 0.00045 0.00179 D37 0.00684 -0.00000 -0.00001 -0.00002 -0.00002 0.00681 D38 -3.13476 -0.00000 -0.00001 -0.00002 -0.00002 -3.13478 D39 -3.14159 -0.00000 -0.00009 -0.00006 -0.00015 3.14145 D40 0.00000 -0.00000 -0.00009 -0.00006 -0.00015 -0.00014 D41 0.00684 -0.00000 -0.00001 -0.00002 -0.00002 0.00681 D42 -3.14159 -0.00000 -0.00009 -0.00006 -0.00015 3.14145 D43 -3.13476 -0.00000 -0.00001 -0.00002 -0.00002 -3.13478 D44 0.00000 -0.00000 -0.00009 -0.00006 -0.00015 -0.00014 D45 -0.01352 0.00000 0.00001 0.00003 0.00005 -0.01347 D46 3.13616 0.00001 0.00012 0.00020 0.00033 3.13648 D47 3.13486 0.00000 0.00009 0.00008 0.00017 3.13503 D48 0.00135 0.00001 0.00020 0.00024 0.00045 0.00179 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.004713 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-1.177561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001114 0.005840 -0.008372 2 6 0 0.002417 0.002988 1.488574 3 1 0 0.922445 0.006288 2.057492 4 6 0 -1.263786 -0.002236 1.923322 5 6 0 -2.180557 -0.001315 0.739937 6 7 0 -1.352420 0.003335 -0.396068 7 6 0 -1.813079 0.005223 -1.737716 8 6 0 -1.246763 -0.874579 -2.662489 9 6 0 -1.698145 -0.862267 -3.981136 10 6 0 -2.716972 0.008929 -4.370256 11 6 0 -3.281125 0.878260 -3.435164 12 6 0 -2.827265 0.886862 -2.117339 13 1 0 -3.257114 1.562322 -1.386597 14 1 0 -4.073446 1.558127 -3.731339 15 1 0 -3.069365 0.010373 -5.396584 16 1 0 -1.255463 -1.540701 -4.703266 17 1 0 -0.459276 -1.551505 -2.351628 18 8 0 -3.393681 -0.006043 0.741291 19 1 0 -1.640289 -0.007764 2.937397 20 8 0 0.956977 0.011613 -0.752499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496953 0.000000 3 H 2.262909 1.081726 0.000000 4 C 2.307780 1.338770 2.190362 0.000000 5 C 2.304342 2.307780 3.371147 1.496953 0.000000 6 N 1.405824 2.321090 3.345890 2.321090 1.405824 7 C 2.504765 3.702024 4.678323 3.702024 2.504765 8 C 3.061228 4.422884 5.268740 4.668076 3.634703 9 C 4.406401 5.792952 6.639797 5.982553 4.823121 10 C 5.138280 6.459179 7.386563 6.459179 5.138280 11 C 4.823121 5.982553 6.971342 5.792952 4.406401 12 C 3.634703 4.668076 5.680225 4.422884 3.061228 13 H 3.863117 4.617648 5.634866 4.168544 2.850629 14 H 5.731838 6.802838 7.802417 6.504161 5.099726 15 H 6.200565 7.539316 8.455638 7.539316 6.200565 16 H 5.099726 6.504161 7.269409 6.802838 5.731838 17 H 2.850629 4.168544 4.876086 4.617648 3.863117 18 O 3.474428 3.477355 4.512371 2.435911 1.213134 19 H 3.371147 2.190362 2.709619 1.081726 2.262909 20 O 1.213134 2.435911 2.810208 3.477355 3.474428 6 7 8 9 10 6 N 0.000000 7 C 1.418531 0.000000 8 C 2.432809 1.396414 0.000000 9 C 3.704255 2.408045 1.393817 0.000000 10 C 4.201928 2.783397 2.420447 1.395852 0.000000 11 C 3.704255 2.408045 2.794298 2.415232 1.395852 12 C 2.432809 1.396414 2.428548 2.794298 2.420447 13 H 2.653196 2.152458 3.407036 3.878227 3.406905 14 H 4.576614 3.390472 3.879515 3.400406 2.155981 15 H 5.287070 3.868539 3.402983 2.155281 1.085142 16 H 4.576614 3.390472 2.146756 1.085224 2.155981 17 H 2.653196 2.152458 1.083974 2.159894 3.406905 18 O 2.336755 2.940052 4.116956 5.090116 5.156168 19 H 3.345890 4.678323 5.680225 6.971342 7.386563 20 O 2.336755 2.940052 3.047929 4.270531 5.156168 11 12 13 14 15 11 C 0.000000 12 C 1.393817 0.000000 13 H 2.159894 1.083974 0.000000 14 H 1.085224 2.146756 2.482787 0.000000 15 H 2.155281 3.402983 4.303927 2.485309 0.000000 16 H 3.400406 3.879515 4.963431 4.299815 2.485309 17 H 3.878227 3.407036 4.295940 4.963431 4.303927 18 O 4.270531 3.047929 2.646947 4.786766 6.146459 19 H 6.639797 5.268740 4.876086 7.269409 8.455638 20 O 5.090116 4.116956 4.534902 6.047343 6.146459 16 17 18 19 20 16 H 0.000000 17 H 2.482787 0.000000 18 O 6.047343 4.534902 0.000000 19 H 7.802417 5.634866 2.810208 0.000000 20 O 4.786766 2.646947 4.599994 4.512371 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000918 -1.152170 1.566232 2 6 0 0.000000 -0.669385 2.983195 3 1 0 0.001740 -1.354808 3.820049 4 6 0 -0.000000 0.669385 2.983195 5 6 0 0.000918 1.152170 1.566232 6 7 0 -0.000000 0.000000 0.760723 7 6 0 0.000000 -0.000000 -0.657808 8 6 0 -0.883976 -0.832495 -1.347380 9 6 0 -0.873524 -0.833842 -2.741157 10 6 0 0.000000 -0.000000 -3.441205 11 6 0 0.873524 0.833842 -2.741157 12 6 0 0.883976 0.832495 -1.347380 13 1 0 1.562677 1.473708 -0.796734 14 1 0 1.555219 1.484384 -3.279487 15 1 0 0.000000 -0.000000 -4.526346 16 1 0 -1.555219 -1.484384 -3.279487 17 1 0 -1.562677 -1.473708 -0.796734 18 8 0 0.000146 2.299997 1.173563 19 1 0 -0.001740 1.354808 3.820049 20 8 0 -0.000146 -2.299997 1.173563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594684 0.6265806 0.4881128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8258565183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000459 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103857112 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15291163D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9510037299D-01 E2= -0.2725690470D+00 alpha-beta T2 = 0.4858412988D+00 E2= -0.1469646091D+01 beta-beta T2 = 0.9510037299D-01 E2= -0.2725690470D+00 ANorm= 0.1294620425D+01 E2 = -0.2014784185D+01 EUMP2 = -0.58911864129677D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=8.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-05 Max=8.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.29D-06 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-06 Max=1.61D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=5.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.69D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=9.24D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=5.14D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.36D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-11 Max=4.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077710 0.000015269 -0.000064409 2 6 -0.000009983 -0.000002134 0.000011995 3 1 -0.000000442 0.000000025 0.000008388 4 6 0.000015248 0.000002112 0.000003338 5 6 -0.000100898 -0.000015174 -0.000003126 6 7 0.000010851 -0.000000044 0.000031604 7 6 -0.000013409 0.000000055 -0.000039053 8 6 0.000001641 -0.000014835 0.000014387 9 6 0.000006542 -0.000002711 0.000007840 10 6 -0.000008175 0.000000034 -0.000023809 11 6 -0.000000344 0.000002686 0.000010212 12 6 0.000007555 0.000014797 0.000012398 13 1 -0.000002842 0.000002207 0.000008302 14 1 0.000000779 0.000000013 -0.000002437 15 1 -0.000001205 0.000000005 -0.000003508 16 1 -0.000002112 -0.000000008 -0.000001444 17 1 0.000007340 -0.000002225 0.000004800 18 8 0.000060881 0.000003030 -0.000010740 19 1 0.000005501 -0.000000045 0.000006347 20 8 -0.000054640 -0.000003056 0.000028916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100898 RMS 0.000023759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060904 RMS 0.000011384 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.24D-06 DEPred=-1.18D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-03 DXNew= 2.5227D-01 1.5353D-02 Trust test= 1.06D+00 RLast= 5.12D-03 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.01101 0.01117 0.01283 0.01332 0.01527 Eigenvalues --- 0.01867 0.01927 0.02185 0.02196 0.02206 Eigenvalues --- 0.02210 0.02215 0.02216 0.02219 0.02221 Eigenvalues --- 0.02260 0.05106 0.13654 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.21908 Eigenvalues --- 0.22000 0.22716 0.23586 0.25000 0.25000 Eigenvalues --- 0.25000 0.25040 0.26560 0.31157 0.33189 Eigenvalues --- 0.35598 0.35608 0.35642 0.35867 0.36014 Eigenvalues --- 0.36043 0.36277 0.39414 0.41408 0.42806 Eigenvalues --- 0.43245 0.43881 0.46885 0.47233 0.47272 Eigenvalues --- 0.49324 0.58201 0.86339 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.78232292D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.28031 -0.03262 -0.08864 -0.15905 0.00000 Iteration 1 RMS(Cart)= 0.00069536 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82883 0.00002 -0.00026 0.00033 0.00007 2.82890 R2 2.65662 0.00001 -0.00011 0.00012 0.00001 2.65663 R3 2.29249 -0.00006 0.00005 -0.00014 -0.00009 2.29240 R4 2.04417 0.00000 -0.00005 0.00006 0.00001 2.04418 R5 2.52991 0.00000 0.00003 -0.00003 -0.00000 2.52991 R6 2.82883 0.00002 -0.00026 0.00033 0.00007 2.82890 R7 2.04417 0.00000 -0.00005 0.00006 0.00001 2.04418 R8 2.65662 0.00001 -0.00011 0.00012 0.00001 2.65663 R9 2.29249 -0.00006 0.00005 -0.00014 -0.00009 2.29240 R10 2.68064 0.00001 0.00005 0.00002 0.00007 2.68071 R11 2.63884 -0.00000 -0.00011 0.00009 -0.00002 2.63882 R12 2.63884 -0.00000 -0.00011 0.00009 -0.00002 2.63882 R13 2.63393 0.00001 -0.00011 0.00012 0.00001 2.63394 R14 2.04841 0.00001 0.00001 0.00002 0.00003 2.04844 R15 2.63778 0.00002 -0.00005 0.00009 0.00004 2.63782 R16 2.05078 0.00000 -0.00004 0.00003 -0.00001 2.05077 R17 2.63778 0.00002 -0.00005 0.00009 0.00004 2.63782 R18 2.05062 0.00000 -0.00002 0.00003 0.00001 2.05063 R19 2.63393 0.00001 -0.00011 0.00012 0.00001 2.63394 R20 2.05078 0.00000 -0.00004 0.00003 -0.00001 2.05077 R21 2.04841 0.00001 0.00001 0.00002 0.00003 2.04844 A1 1.85255 -0.00002 -0.00009 0.00000 -0.00009 1.85246 A2 2.22880 0.00002 0.00003 0.00009 0.00012 2.22891 A3 2.20184 -0.00000 0.00007 -0.00009 -0.00002 2.20181 A4 2.12696 0.00001 0.00021 -0.00013 0.00008 2.12705 A5 1.89918 0.00001 0.00003 0.00000 0.00003 1.89921 A6 2.25704 -0.00001 -0.00024 0.00013 -0.00011 2.25693 A7 1.89918 0.00001 0.00003 0.00000 0.00003 1.89921 A8 2.25704 -0.00001 -0.00024 0.00013 -0.00011 2.25693 A9 2.12696 0.00001 0.00021 -0.00013 0.00008 2.12705 A10 1.85255 -0.00002 -0.00009 0.00000 -0.00009 1.85246 A11 2.22880 0.00002 0.00003 0.00009 0.00012 2.22891 A12 2.20184 -0.00000 0.00007 -0.00009 -0.00002 2.20181 A13 1.92132 0.00002 0.00013 -0.00001 0.00012 1.92144 A14 2.18093 -0.00001 -0.00006 0.00000 -0.00006 2.18087 A15 2.18093 -0.00001 -0.00006 0.00000 -0.00006 2.18087 A16 2.08727 -0.00001 -0.00004 -0.00002 -0.00005 2.08722 A17 2.08727 -0.00001 -0.00004 -0.00002 -0.00005 2.08722 A18 2.10865 0.00002 0.00007 0.00003 0.00010 2.10875 A19 2.08246 -0.00001 -0.00002 -0.00004 -0.00006 2.08240 A20 2.09227 0.00000 -0.00006 0.00006 -0.00001 2.09226 A21 2.10842 0.00001 0.00008 -0.00001 0.00007 2.10849 A22 2.10090 0.00000 -0.00006 0.00007 0.00002 2.10092 A23 2.08508 0.00000 0.00005 -0.00003 0.00002 2.08509 A24 2.09719 -0.00000 0.00001 -0.00004 -0.00004 2.09715 A25 2.09088 -0.00001 0.00007 -0.00009 -0.00002 2.09086 A26 2.09615 0.00000 -0.00003 0.00005 0.00001 2.09616 A27 2.09615 0.00000 -0.00003 0.00005 0.00001 2.09616 A28 2.10090 0.00000 -0.00006 0.00007 0.00002 2.10092 A29 2.09719 -0.00000 0.00001 -0.00004 -0.00004 2.09715 A30 2.08508 0.00000 0.00005 -0.00003 0.00002 2.08509 A31 2.08246 -0.00001 -0.00002 -0.00004 -0.00006 2.08240 A32 2.09227 0.00000 -0.00006 0.00006 -0.00001 2.09226 A33 2.10842 0.00001 0.00008 -0.00001 0.00007 2.10849 D1 -3.13922 -0.00000 0.00003 -0.00002 0.00001 -3.13922 D2 0.00107 -0.00000 0.00012 -0.00011 0.00001 0.00107 D3 0.00023 0.00000 0.00013 -0.00005 0.00008 0.00032 D4 3.14052 0.00000 0.00022 -0.00014 0.00009 3.14061 D5 -0.00037 0.00000 -0.00004 0.00004 -0.00000 -0.00037 D6 3.14122 0.00000 -0.00004 0.00004 -0.00000 3.14122 D7 -3.13987 -0.00000 -0.00014 0.00006 -0.00008 -3.13995 D8 0.00172 -0.00000 -0.00014 0.00006 -0.00008 0.00164 D9 -0.00130 0.00000 -0.00015 0.00014 -0.00001 -0.00131 D10 3.13887 0.00000 -0.00004 0.00004 -0.00001 3.13886 D11 3.13887 0.00000 -0.00004 0.00004 -0.00001 3.13886 D12 -0.00416 0.00000 0.00006 -0.00006 -0.00000 -0.00416 D13 0.00107 -0.00000 0.00012 -0.00011 0.00001 0.00107 D14 3.14052 0.00000 0.00022 -0.00014 0.00009 3.14061 D15 -3.13922 -0.00000 0.00003 -0.00002 0.00001 -3.13922 D16 0.00023 0.00000 0.00013 -0.00005 0.00008 0.00032 D17 -0.00037 0.00000 -0.00004 0.00004 -0.00000 -0.00037 D18 3.14122 0.00000 -0.00004 0.00004 -0.00000 3.14122 D19 -3.13987 -0.00000 -0.00014 0.00006 -0.00008 -3.13995 D20 0.00172 -0.00000 -0.00014 0.00006 -0.00008 0.00164 D21 0.81459 0.00001 0.00095 0.00024 0.00118 0.81577 D22 -2.32701 0.00001 0.00095 0.00024 0.00118 -2.32582 D23 -2.32701 0.00001 0.00095 0.00024 0.00118 -2.32582 D24 0.81459 0.00001 0.00095 0.00024 0.00118 0.81577 D25 -3.13489 -0.00000 0.00001 -0.00002 -0.00000 -3.13489 D26 -0.00158 -0.00000 -0.00009 0.00001 -0.00008 -0.00166 D27 0.00670 -0.00000 0.00001 -0.00002 -0.00000 0.00670 D28 3.14001 -0.00000 -0.00009 0.00001 -0.00008 3.13993 D29 -3.13489 -0.00000 0.00001 -0.00002 -0.00000 -3.13489 D30 -0.00158 -0.00000 -0.00009 0.00001 -0.00008 -0.00166 D31 0.00670 -0.00000 0.00001 -0.00002 -0.00000 0.00670 D32 3.14001 -0.00000 -0.00009 0.00001 -0.00008 3.13993 D33 -0.01347 0.00000 -0.00003 0.00003 0.00001 -0.01346 D34 3.13503 0.00000 -0.00008 0.00009 0.00000 3.13503 D35 3.13648 0.00000 0.00008 0.00001 0.00009 3.13657 D36 0.00179 0.00000 0.00002 0.00006 0.00008 0.00188 D37 0.00681 -0.00000 0.00001 -0.00002 -0.00000 0.00681 D38 -3.13478 -0.00000 0.00001 -0.00002 -0.00000 -3.13478 D39 3.14145 -0.00000 0.00007 -0.00007 -0.00000 3.14145 D40 -0.00014 -0.00000 0.00007 -0.00007 -0.00000 -0.00014 D41 0.00681 -0.00000 0.00001 -0.00002 -0.00000 0.00681 D42 3.14145 -0.00000 0.00007 -0.00007 -0.00000 3.14145 D43 -3.13478 -0.00000 0.00001 -0.00002 -0.00000 -3.13478 D44 -0.00014 -0.00000 0.00007 -0.00007 -0.00000 -0.00014 D45 -0.01347 0.00000 -0.00003 0.00003 0.00001 -0.01346 D46 3.13648 0.00000 0.00008 0.00001 0.00009 3.13657 D47 3.13503 0.00000 -0.00008 0.00009 0.00000 3.13503 D48 0.00179 0.00000 0.00002 0.00006 0.00008 0.00188 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002829 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-3.124041D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001085 0.006629 -0.008443 2 6 0 0.002402 0.003450 1.488538 3 1 0 0.922366 0.007225 2.057566 4 6 0 -1.263797 -0.002698 1.923283 5 6 0 -2.180624 -0.002104 0.739897 6 7 0 -1.352417 0.003335 -0.396060 7 6 0 -1.813089 0.005223 -1.737743 8 6 0 -1.247150 -0.875015 -2.662313 9 6 0 -1.698538 -0.862697 -3.980962 10 6 0 -2.716967 0.008929 -4.370244 11 6 0 -3.280707 0.878690 -3.435268 12 6 0 -2.826851 0.887297 -2.117436 13 1 0 -3.256401 1.563011 -1.386730 14 1 0 -4.072702 1.558874 -3.731578 15 1 0 -3.069363 0.010373 -5.396577 16 1 0 -1.256197 -1.541448 -4.702999 17 1 0 -0.459920 -1.552195 -2.351297 18 8 0 -3.393699 -0.007540 0.741144 19 1 0 -1.640182 -0.008701 2.937404 20 8 0 0.956902 0.013110 -0.752622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496989 0.000000 3 H 2.262997 1.081731 0.000000 4 C 2.307834 1.338769 2.190306 0.000000 5 C 2.304448 2.307834 3.371185 1.496989 0.000000 6 N 1.405829 2.321043 3.345883 2.321043 1.405829 7 C 2.504762 3.702012 4.678364 3.702012 2.504762 8 C 3.061535 4.422968 5.269004 4.667859 3.634334 9 C 4.406584 5.792999 6.640009 5.982367 4.822814 10 C 5.138222 6.459127 7.386575 6.459127 5.138222 11 C 4.822814 5.982367 6.971119 5.792999 4.406584 12 C 3.634334 4.667859 5.679948 4.422968 3.061535 13 H 3.862523 4.617271 5.634336 4.168705 2.851214 14 H 5.731427 6.802604 7.802084 6.504299 5.100068 15 H 6.200510 7.539270 8.455659 7.539270 6.200510 16 H 5.100068 6.504299 7.269784 6.802604 5.731427 17 H 2.851214 4.168705 4.876533 4.617271 3.862523 18 O 3.474466 3.477387 4.512384 2.435972 1.213088 19 H 3.371185 2.190306 2.709432 1.081731 2.262997 20 O 1.213088 2.435972 2.810406 3.477387 3.474466 6 7 8 9 10 6 N 0.000000 7 C 1.418568 0.000000 8 C 2.432794 1.396401 0.000000 9 C 3.704232 2.407995 1.393822 0.000000 10 C 4.201925 2.783356 2.420485 1.395876 0.000000 11 C 3.704232 2.407995 2.794333 2.415258 1.395876 12 C 2.432794 1.396401 2.428599 2.794333 2.420485 13 H 2.653144 2.152456 3.407078 3.878278 3.406981 14 H 4.576607 3.390437 3.879548 3.400419 2.155979 15 H 5.287072 3.868504 3.403024 2.155314 1.085147 16 H 4.576607 3.390437 2.146768 1.085222 2.155979 17 H 2.653144 2.152456 1.083990 2.159952 3.406981 18 O 2.336704 2.939961 4.116273 5.089513 5.156018 19 H 3.345883 4.678364 5.679948 6.971119 7.386575 20 O 2.336704 2.939961 3.048529 4.270899 5.156018 11 12 13 14 15 11 C 0.000000 12 C 1.393822 0.000000 13 H 2.159952 1.083990 0.000000 14 H 1.085222 2.146768 2.482876 0.000000 15 H 2.155314 3.403024 4.304015 2.485311 0.000000 16 H 3.400419 3.879548 4.963479 4.299809 2.485311 17 H 3.878278 3.407078 4.295952 4.963479 4.304015 18 O 4.270899 3.048529 2.648268 4.787477 6.146311 19 H 6.640009 5.269004 4.876533 7.269784 8.455659 20 O 5.089513 4.116273 4.533895 6.046526 6.146311 16 17 18 19 20 16 H 0.000000 17 H 2.482876 0.000000 18 O 6.046526 4.533895 0.000000 19 H 7.802084 5.634336 2.810406 0.000000 20 O 4.787477 2.648268 4.599944 4.512384 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000925 -1.152223 1.566198 2 6 0 0.000000 -0.669384 2.983181 3 1 0 0.001741 -1.354715 3.820116 4 6 0 -0.000000 0.669384 2.983181 5 6 0 0.000925 1.152223 1.566198 6 7 0 0.000000 0.000000 0.760757 7 6 0 -0.000000 -0.000000 -0.657811 8 6 0 -0.884985 -0.831460 -1.347313 9 6 0 -0.874528 -0.832807 -2.741095 10 6 0 -0.000000 -0.000000 -3.441167 11 6 0 0.874528 0.832807 -2.741095 12 6 0 0.884985 0.831460 -1.347313 13 1 0 1.564381 1.471909 -0.796604 14 1 0 1.556988 1.482525 -3.279447 15 1 0 -0.000000 -0.000000 -4.526315 16 1 0 -1.556988 -1.482525 -3.279447 17 1 0 -1.564381 -1.471909 -0.796604 18 8 0 0.000238 2.299972 1.173445 19 1 0 -0.001741 1.354715 3.820116 20 8 0 -0.000238 -2.299972 1.173445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594629 0.6265270 0.4881717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8237492786 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000205 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103866368 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15318107D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9509924614D-01 E2= -0.2725668275D+00 alpha-beta T2 = 0.4858386398D+00 E2= -0.1469641327D+01 beta-beta T2 = 0.9509924614D-01 E2= -0.2725668275D+00 ANorm= 0.1294618528D+01 E2 = -0.2014774982D+01 EUMP2 = -0.58911864134997D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.65D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=8.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-05 Max=8.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.29D-06 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=5.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.69D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=9.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.02D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=5.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.36D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-11 Max=4.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005053 0.000003511 -0.000013038 2 6 -0.000000771 0.000000495 0.000008568 3 1 0.000001061 0.000000107 0.000001331 4 6 0.000005872 -0.000000516 0.000006286 5 6 -0.000012000 -0.000003483 -0.000007193 6 7 0.000000813 -0.000000003 0.000002369 7 6 -0.000001606 0.000000007 -0.000004678 8 6 0.000000127 -0.000006989 -0.000001885 9 6 -0.000004574 0.000010099 0.000015732 10 6 -0.000003367 0.000000014 -0.000009807 11 6 0.000013264 -0.000010134 0.000009578 12 6 -0.000001252 0.000006993 -0.000001392 13 1 0.000001682 -0.000000124 0.000001441 14 1 -0.000001715 0.000001748 -0.000002225 15 1 0.000000568 -0.000000002 0.000001654 16 1 -0.000000015 -0.000001741 -0.000002814 17 1 -0.000000442 0.000000119 0.000002171 18 8 0.000001397 0.000000643 -0.000004838 19 1 -0.000000020 -0.000000111 0.000001701 20 8 -0.000004074 -0.000000632 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015732 RMS 0.000005228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011032 RMS 0.000003326 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.32D-08 DEPred=-3.12D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.43D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00586 0.01117 0.01283 0.01330 0.01527 Eigenvalues --- 0.01867 0.01928 0.02185 0.02206 0.02209 Eigenvalues --- 0.02210 0.02216 0.02217 0.02220 0.02221 Eigenvalues --- 0.02260 0.05134 0.13503 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.20691 Eigenvalues --- 0.22000 0.22716 0.23219 0.24311 0.25000 Eigenvalues --- 0.25000 0.25000 0.26839 0.31157 0.33063 Eigenvalues --- 0.35608 0.35631 0.35682 0.35867 0.36043 Eigenvalues --- 0.36110 0.36239 0.39835 0.42261 0.42807 Eigenvalues --- 0.43245 0.43873 0.46885 0.47233 0.47321 Eigenvalues --- 0.50352 0.57967 0.91729 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.51644327D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.74566 -0.78933 0.03904 0.00462 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00056401 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.28D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82890 0.00001 0.00002 0.00003 0.00005 2.82895 R2 2.65663 -0.00000 -0.00002 -0.00001 -0.00002 2.65661 R3 2.29240 -0.00000 -0.00003 0.00001 -0.00002 2.29239 R4 2.04418 0.00000 0.00000 0.00000 0.00001 2.04418 R5 2.52991 0.00000 0.00002 -0.00000 0.00002 2.52992 R6 2.82890 0.00001 0.00002 0.00003 0.00005 2.82895 R7 2.04418 0.00000 0.00000 0.00000 0.00001 2.04418 R8 2.65663 -0.00000 -0.00002 -0.00001 -0.00002 2.65661 R9 2.29240 -0.00000 -0.00003 0.00001 -0.00002 2.29239 R10 2.68071 -0.00001 0.00004 -0.00004 -0.00001 2.68070 R11 2.63882 -0.00000 -0.00001 -0.00002 -0.00003 2.63879 R12 2.63882 -0.00000 -0.00001 -0.00002 -0.00003 2.63879 R13 2.63394 -0.00001 0.00000 -0.00003 -0.00002 2.63392 R14 2.04844 0.00000 0.00002 -0.00001 0.00001 2.04845 R15 2.63782 -0.00000 0.00003 -0.00003 -0.00000 2.63782 R16 2.05077 0.00000 -0.00000 0.00001 0.00001 2.05078 R17 2.63782 -0.00000 0.00003 -0.00003 -0.00000 2.63782 R18 2.05063 -0.00000 0.00001 -0.00001 -0.00001 2.05062 R19 2.63394 -0.00001 0.00000 -0.00003 -0.00002 2.63392 R20 2.05077 0.00000 -0.00000 0.00001 0.00001 2.05078 R21 2.04844 0.00000 0.00002 -0.00001 0.00001 2.04845 A1 1.85246 -0.00000 -0.00005 0.00001 -0.00004 1.85242 A2 2.22891 0.00001 0.00008 -0.00000 0.00008 2.22899 A3 2.20181 -0.00000 -0.00003 -0.00000 -0.00003 2.20178 A4 2.12705 0.00000 0.00010 -0.00004 0.00005 2.12710 A5 1.89921 -0.00000 0.00001 -0.00001 0.00001 1.89921 A6 2.25693 -0.00000 -0.00011 0.00005 -0.00006 2.25687 A7 1.89921 -0.00000 0.00001 -0.00001 0.00001 1.89921 A8 2.25693 -0.00000 -0.00011 0.00005 -0.00006 2.25687 A9 2.12705 0.00000 0.00010 -0.00004 0.00005 2.12710 A10 1.85246 -0.00000 -0.00005 0.00001 -0.00004 1.85242 A11 2.22891 0.00001 0.00008 -0.00000 0.00008 2.22899 A12 2.20181 -0.00000 -0.00003 -0.00000 -0.00003 2.20178 A13 1.92144 0.00001 0.00008 -0.00000 0.00007 1.92152 A14 2.18087 -0.00000 -0.00004 0.00000 -0.00004 2.18083 A15 2.18087 -0.00000 -0.00004 0.00000 -0.00004 2.18083 A16 2.08722 -0.00000 -0.00004 0.00001 -0.00003 2.08719 A17 2.08722 -0.00000 -0.00004 0.00001 -0.00003 2.08719 A18 2.10875 0.00001 0.00008 -0.00001 0.00006 2.10881 A19 2.08240 -0.00000 -0.00005 -0.00000 -0.00005 2.08235 A20 2.09226 0.00000 -0.00001 0.00000 -0.00001 2.09225 A21 2.10849 0.00000 0.00006 0.00000 0.00006 2.10855 A22 2.10092 0.00001 0.00002 0.00002 0.00004 2.10095 A23 2.08509 -0.00000 0.00002 -0.00001 0.00001 2.08510 A24 2.09715 -0.00000 -0.00003 -0.00001 -0.00004 2.09711 A25 2.09086 -0.00001 -0.00001 -0.00002 -0.00004 2.09082 A26 2.09616 0.00000 0.00001 0.00001 0.00002 2.09618 A27 2.09616 0.00000 0.00001 0.00001 0.00002 2.09618 A28 2.10092 0.00001 0.00002 0.00002 0.00004 2.10095 A29 2.09715 -0.00000 -0.00003 -0.00001 -0.00004 2.09711 A30 2.08509 -0.00000 0.00002 -0.00001 0.00001 2.08510 A31 2.08240 -0.00000 -0.00005 -0.00000 -0.00005 2.08235 A32 2.09226 0.00000 -0.00001 0.00000 -0.00001 2.09225 A33 2.10849 0.00000 0.00006 0.00000 0.00006 2.10855 D1 -3.13922 0.00000 0.00001 0.00001 0.00002 -3.13920 D2 0.00107 0.00000 0.00002 0.00001 0.00004 0.00111 D3 0.00032 0.00000 0.00004 0.00001 0.00005 0.00037 D4 3.14061 0.00000 0.00005 0.00001 0.00007 3.14068 D5 -0.00037 -0.00000 -0.00001 -0.00000 -0.00001 -0.00039 D6 3.14122 -0.00000 -0.00001 -0.00000 -0.00001 3.14121 D7 -3.13995 0.00000 -0.00004 -0.00000 -0.00004 -3.13999 D8 0.00164 0.00000 -0.00004 -0.00000 -0.00004 0.00160 D9 -0.00131 -0.00000 -0.00003 -0.00002 -0.00004 -0.00135 D10 3.13886 -0.00000 -0.00001 -0.00001 -0.00002 3.13884 D11 3.13886 -0.00000 -0.00001 -0.00001 -0.00002 3.13884 D12 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D13 0.00107 0.00000 0.00002 0.00001 0.00004 0.00111 D14 3.14061 0.00000 0.00005 0.00001 0.00007 3.14068 D15 -3.13922 0.00000 0.00001 0.00001 0.00002 -3.13920 D16 0.00032 0.00000 0.00004 0.00001 0.00005 0.00037 D17 -0.00037 -0.00000 -0.00001 -0.00000 -0.00001 -0.00039 D18 3.14122 -0.00000 -0.00001 -0.00000 -0.00001 3.14121 D19 -3.13995 0.00000 -0.00004 -0.00000 -0.00004 -3.13999 D20 0.00164 0.00000 -0.00004 -0.00000 -0.00004 0.00160 D21 0.81577 0.00000 0.00094 0.00001 0.00094 0.81671 D22 -2.32582 0.00000 0.00094 0.00001 0.00094 -2.32488 D23 -2.32582 0.00000 0.00094 0.00001 0.00094 -2.32488 D24 0.81577 0.00000 0.00094 0.00001 0.00094 0.81671 D25 -3.13489 0.00000 -0.00000 0.00001 0.00001 -3.13489 D26 -0.00166 0.00000 -0.00005 0.00003 -0.00002 -0.00168 D27 0.00670 0.00000 -0.00000 0.00001 0.00001 0.00671 D28 3.13993 0.00000 -0.00005 0.00003 -0.00002 3.13991 D29 -3.13489 0.00000 -0.00000 0.00001 0.00001 -3.13489 D30 -0.00166 0.00000 -0.00005 0.00003 -0.00002 -0.00168 D31 0.00670 0.00000 -0.00000 0.00001 0.00001 0.00671 D32 3.13993 0.00000 -0.00005 0.00003 -0.00002 3.13991 D33 -0.01346 -0.00000 0.00000 -0.00002 -0.00001 -0.01348 D34 3.13503 0.00000 -0.00000 -0.00000 -0.00000 3.13503 D35 3.13657 -0.00000 0.00005 -0.00004 0.00001 3.13658 D36 0.00188 -0.00000 0.00004 -0.00002 0.00002 0.00190 D37 0.00681 0.00000 -0.00000 0.00001 0.00001 0.00681 D38 -3.13478 0.00000 -0.00000 0.00001 0.00001 -3.13478 D39 3.14145 -0.00000 0.00001 -0.00001 -0.00000 3.14145 D40 -0.00014 -0.00000 0.00001 -0.00001 -0.00000 -0.00014 D41 0.00681 0.00000 -0.00000 0.00001 0.00001 0.00681 D42 3.14145 -0.00000 0.00001 -0.00001 -0.00000 3.14145 D43 -3.13478 0.00000 -0.00000 0.00001 0.00001 -3.13478 D44 -0.00014 -0.00000 0.00001 -0.00001 -0.00000 -0.00014 D45 -0.01346 -0.00000 0.00000 -0.00002 -0.00001 -0.01348 D46 3.13657 -0.00000 0.00005 -0.00004 0.00001 3.13658 D47 3.13503 0.00000 -0.00000 -0.00000 -0.00000 3.13503 D48 0.00188 -0.00000 0.00004 -0.00002 0.00002 0.00190 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.254417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001088 0.007257 -0.008505 2 6 0 0.002392 0.003833 1.488504 3 1 0 0.922324 0.007999 2.057588 4 6 0 -1.263811 -0.003080 1.923249 5 6 0 -2.180660 -0.002731 0.739845 6 7 0 -1.352420 0.003335 -0.396069 7 6 0 -1.813091 0.005223 -1.737749 8 6 0 -1.247465 -0.875356 -2.662164 9 6 0 -1.698856 -0.863017 -3.980798 10 6 0 -2.716957 0.008929 -4.370215 11 6 0 -3.280356 0.879010 -3.435332 12 6 0 -2.826510 0.887638 -2.117511 13 1 0 -3.255786 1.563584 -1.386851 14 1 0 -4.072098 1.559448 -3.731754 15 1 0 -3.069352 0.010373 -5.396545 16 1 0 -1.256782 -1.542021 -4.702768 17 1 0 -0.460481 -1.552768 -2.351016 18 8 0 -3.393725 -0.008748 0.741003 19 1 0 -1.640136 -0.009475 2.937393 20 8 0 0.956836 0.014320 -0.752745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497017 0.000000 3 H 2.263058 1.081734 0.000000 4 C 2.307867 1.338777 2.190287 0.000000 5 C 2.304488 2.307867 3.371213 1.497017 0.000000 6 N 1.405816 2.321019 3.345880 2.321019 1.405816 7 C 2.504725 3.701985 4.678364 3.701985 2.504725 8 C 3.061759 4.423026 5.269189 4.667670 3.634005 9 C 4.406689 5.793007 6.640132 5.982184 4.822520 10 C 5.138138 6.459061 7.386543 6.459061 5.138138 11 C 4.822520 5.982184 6.970893 5.793007 4.406689 12 C 3.634005 4.667670 5.679699 4.423026 3.061759 13 H 3.862001 4.616948 5.633880 4.168833 2.851679 14 H 5.731056 6.802389 7.801777 6.504386 5.100308 15 H 6.200422 7.539201 8.455624 7.539201 6.200422 16 H 5.100308 6.504386 7.270040 6.802389 5.731056 17 H 2.851679 4.168833 4.876877 4.616948 3.862001 18 O 3.474479 3.477431 4.512422 2.436036 1.213080 19 H 3.371213 2.190287 2.709348 1.081734 2.263058 20 O 1.213080 2.436036 2.810552 3.477431 3.474479 6 7 8 9 10 6 N 0.000000 7 C 1.418565 0.000000 8 C 2.432755 1.396386 0.000000 9 C 3.704169 2.407936 1.393809 0.000000 10 C 4.201884 2.783319 2.420497 1.395874 0.000000 11 C 3.704169 2.407936 2.794322 2.415229 1.395874 12 C 2.432755 1.396386 2.428616 2.794322 2.420497 13 H 2.653079 2.152437 3.407081 3.878271 3.407015 14 H 4.576563 3.390395 3.879542 3.400388 2.155957 15 H 5.287028 3.868463 3.403032 2.155321 1.085144 16 H 4.576563 3.390395 2.146764 1.085227 2.155957 17 H 2.653079 2.152437 1.083995 2.159982 3.407015 18 O 2.336665 2.939866 4.115700 5.088984 5.155858 19 H 3.345880 4.678364 5.679699 6.970893 7.386543 20 O 2.336665 2.939866 3.048991 4.271152 5.155858 11 12 13 14 15 11 C 0.000000 12 C 1.393809 0.000000 13 H 2.159982 1.083995 0.000000 14 H 1.085227 2.146764 2.482932 0.000000 15 H 2.155321 3.403032 4.304052 2.485289 0.000000 16 H 3.400388 3.879542 4.963477 4.299766 2.485289 17 H 3.878271 3.407081 4.295928 4.963477 4.304052 18 O 4.271152 3.048991 2.649343 4.788004 6.146143 19 H 6.640132 5.269189 4.876877 7.270040 8.455624 20 O 5.088984 4.115700 4.533045 6.045833 6.146143 16 17 18 19 20 16 H 0.000000 17 H 2.482932 0.000000 18 O 6.045833 4.533045 0.000000 19 H 7.801777 5.633880 2.810552 0.000000 20 O 4.788004 2.649343 4.599913 4.512422 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000956 -1.152244 1.566159 2 6 0 -0.000000 -0.669388 2.983166 3 1 0 0.001741 -1.354673 3.820143 4 6 0 0.000000 0.669388 2.983166 5 6 0 0.000956 1.152244 1.566159 6 7 0 0.000000 0.000000 0.760769 7 6 0 -0.000000 -0.000000 -0.657797 8 6 0 -0.885799 -0.830605 -1.347252 9 6 0 -0.875322 -0.831952 -2.741021 10 6 0 -0.000000 -0.000000 -3.441115 11 6 0 0.875322 0.831952 -2.741021 12 6 0 0.885799 0.830605 -1.347252 13 1 0 1.565791 1.470390 -0.796498 14 1 0 1.558404 1.481004 -3.279396 15 1 0 -0.000000 -0.000000 -4.526259 16 1 0 -1.558404 -1.481004 -3.279396 17 1 0 -1.565791 -1.470390 -0.796498 18 8 0 0.000343 2.299956 1.173327 19 1 0 -0.001741 1.354673 3.820143 20 8 0 -0.000343 -2.299956 1.173327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594735 0.6264923 0.4882247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8253735377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000172 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103870351 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15338872D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Estimated scratch disk usage= 2072574903 words. Actual scratch disk usage= 2000135095 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9509848730D-01 E2= -0.2725658682D+00 alpha-beta T2 = 0.4858365635D+00 E2= -0.1469639264D+01 beta-beta T2 = 0.9509848730D-01 E2= -0.2725658682D+00 ANorm= 0.1294617140D+01 E2 = -0.2014771000D+01 EUMP2 = -0.58911864135103D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.65D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=8.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-05 Max=8.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.29D-06 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=5.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.69D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=9.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.02D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=5.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.36D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-11 Max=4.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010484 0.000001350 0.000005959 2 6 -0.000002701 -0.000001888 0.000001638 3 1 0.000001268 -0.000000286 -0.000002761 4 6 0.000003139 0.000001886 -0.000000362 5 6 0.000011932 -0.000001356 -0.000001742 6 7 0.000001280 -0.000000005 0.000003727 7 6 0.000007394 -0.000000030 0.000021535 8 6 -0.000006255 0.000016202 0.000008251 9 6 0.000010965 -0.000023898 -0.000042745 10 6 0.000011985 -0.000000049 0.000034905 11 6 -0.000034889 0.000023996 -0.000026934 12 6 0.000009990 -0.000016218 0.000002628 13 1 0.000001091 0.000000432 -0.000000454 14 1 -0.000000318 0.000000760 -0.000000088 15 1 0.000000288 -0.000000001 0.000000838 16 1 0.000000197 -0.000000759 -0.000000267 17 1 -0.000001140 -0.000000432 0.000000311 18 8 -0.000007117 0.000000531 0.000000745 19 1 -0.000002697 0.000000291 -0.000001399 20 8 0.000006073 -0.000000527 -0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042745 RMS 0.000011634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023937 RMS 0.000005890 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.06D-09 DEPred=-1.25D-08 R= 8.43D-02 Trust test= 8.43D-02 RLast= 1.92D-03 DXMaxT set to 7.50D-02 ITU= -1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00662 0.01117 0.01283 0.01330 0.01527 Eigenvalues --- 0.01867 0.01928 0.02185 0.02206 0.02208 Eigenvalues --- 0.02210 0.02215 0.02216 0.02219 0.02221 Eigenvalues --- 0.02259 0.05107 0.13800 0.15908 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.22000 Eigenvalues --- 0.22417 0.22716 0.23580 0.25000 0.25000 Eigenvalues --- 0.25000 0.25751 0.29677 0.31157 0.32503 Eigenvalues --- 0.35608 0.35624 0.35638 0.35867 0.36008 Eigenvalues --- 0.36043 0.36286 0.39602 0.41784 0.42807 Eigenvalues --- 0.43245 0.43809 0.46885 0.47233 0.47453 Eigenvalues --- 0.54395 0.58128 0.86569 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.55269201D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.79130 0.20870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82895 -0.00000 -0.00001 0.00000 -0.00001 2.82894 R2 2.65661 -0.00000 0.00000 -0.00001 -0.00000 2.65661 R3 2.29239 0.00001 0.00000 0.00000 0.00001 2.29239 R4 2.04418 -0.00000 -0.00000 -0.00000 -0.00000 2.04418 R5 2.52992 -0.00000 -0.00000 -0.00000 -0.00000 2.52992 R6 2.82895 -0.00000 -0.00001 0.00000 -0.00001 2.82894 R7 2.04418 -0.00000 -0.00000 -0.00000 -0.00000 2.04418 R8 2.65661 -0.00000 0.00000 -0.00001 -0.00000 2.65661 R9 2.29239 0.00001 0.00000 0.00000 0.00001 2.29239 R10 2.68070 0.00000 0.00000 -0.00000 -0.00000 2.68070 R11 2.63879 0.00001 0.00001 0.00000 0.00001 2.63880 R12 2.63879 0.00001 0.00001 0.00000 0.00001 2.63880 R13 2.63392 0.00002 0.00001 0.00002 0.00002 2.63394 R14 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 R15 2.63782 0.00001 0.00000 0.00000 0.00001 2.63782 R16 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R17 2.63782 0.00001 0.00000 0.00000 0.00001 2.63782 R18 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R19 2.63392 0.00002 0.00001 0.00002 0.00002 2.63394 R20 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R21 2.04845 -0.00000 -0.00000 -0.00000 -0.00000 2.04845 A1 1.85242 0.00000 0.00001 -0.00000 0.00001 1.85242 A2 2.22899 -0.00000 -0.00002 0.00000 -0.00001 2.22898 A3 2.20178 0.00000 0.00001 -0.00000 0.00001 2.20178 A4 2.12710 -0.00000 -0.00001 -0.00001 -0.00002 2.12708 A5 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A6 2.25687 0.00000 0.00001 0.00001 0.00002 2.25689 A7 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A8 2.25687 0.00000 0.00001 0.00001 0.00002 2.25689 A9 2.12710 -0.00000 -0.00001 -0.00001 -0.00002 2.12708 A10 1.85242 0.00000 0.00001 -0.00000 0.00001 1.85242 A11 2.22899 -0.00000 -0.00002 0.00000 -0.00001 2.22898 A12 2.20178 0.00000 0.00001 -0.00000 0.00001 2.20178 A13 1.92152 -0.00000 -0.00002 0.00001 -0.00001 1.92151 A14 2.18083 0.00000 0.00001 -0.00000 0.00000 2.18084 A15 2.18083 0.00000 0.00001 -0.00000 0.00000 2.18084 A16 2.08719 0.00000 0.00001 0.00001 0.00001 2.08720 A17 2.08719 0.00000 0.00001 0.00001 0.00001 2.08720 A18 2.10881 -0.00001 -0.00001 -0.00001 -0.00003 2.10879 A19 2.08235 0.00001 0.00001 0.00002 0.00003 2.08239 A20 2.09225 -0.00001 0.00000 -0.00002 -0.00001 2.09224 A21 2.10855 -0.00001 -0.00001 -0.00001 -0.00002 2.10853 A22 2.10095 -0.00002 -0.00001 -0.00005 -0.00005 2.10090 A23 2.08510 0.00001 -0.00000 0.00002 0.00002 2.08512 A24 2.09711 0.00001 0.00001 0.00002 0.00003 2.09714 A25 2.09082 0.00002 0.00001 0.00006 0.00007 2.09089 A26 2.09618 -0.00001 -0.00000 -0.00003 -0.00003 2.09615 A27 2.09618 -0.00001 -0.00000 -0.00003 -0.00003 2.09615 A28 2.10095 -0.00002 -0.00001 -0.00005 -0.00005 2.10090 A29 2.09711 0.00001 0.00001 0.00002 0.00003 2.09714 A30 2.08510 0.00001 -0.00000 0.00002 0.00002 2.08512 A31 2.08235 0.00001 0.00001 0.00002 0.00003 2.08239 A32 2.09225 -0.00001 0.00000 -0.00002 -0.00001 2.09224 A33 2.10855 -0.00001 -0.00001 -0.00001 -0.00002 2.10853 D1 -3.13920 -0.00000 -0.00000 -0.00000 -0.00001 -3.13921 D2 0.00111 -0.00000 -0.00001 -0.00001 -0.00002 0.00109 D3 0.00037 0.00000 -0.00001 0.00001 -0.00000 0.00036 D4 3.14068 -0.00000 -0.00001 0.00000 -0.00001 3.14066 D5 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D6 3.14121 0.00000 0.00000 0.00000 0.00001 3.14121 D7 -3.13999 -0.00000 0.00001 -0.00001 0.00000 -3.13999 D8 0.00160 -0.00000 0.00001 -0.00001 0.00000 0.00160 D9 -0.00135 0.00000 0.00001 0.00001 0.00002 -0.00133 D10 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D11 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D12 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D13 0.00111 -0.00000 -0.00001 -0.00001 -0.00002 0.00109 D14 3.14068 -0.00000 -0.00001 0.00000 -0.00001 3.14066 D15 -3.13920 -0.00000 -0.00000 -0.00000 -0.00001 -3.13921 D16 0.00037 0.00000 -0.00001 0.00001 -0.00000 0.00036 D17 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D18 3.14121 0.00000 0.00000 0.00000 0.00001 3.14121 D19 -3.13999 -0.00000 0.00001 -0.00001 0.00000 -3.13999 D20 0.00160 -0.00000 0.00001 -0.00001 0.00000 0.00160 D21 0.81671 -0.00000 -0.00020 0.00000 -0.00019 0.81652 D22 -2.32488 -0.00000 -0.00020 0.00000 -0.00019 -2.32507 D23 -2.32488 -0.00000 -0.00020 0.00000 -0.00019 -2.32507 D24 0.81671 -0.00000 -0.00020 0.00000 -0.00019 0.81652 D25 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D26 -0.00168 0.00000 0.00000 0.00002 0.00002 -0.00165 D27 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00670 D28 3.13991 0.00000 0.00000 0.00002 0.00002 3.13994 D29 -3.13489 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D30 -0.00168 0.00000 0.00000 0.00002 0.00002 -0.00165 D31 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00670 D32 3.13991 0.00000 0.00000 0.00002 0.00002 3.13994 D33 -0.01348 0.00000 0.00000 0.00001 0.00001 -0.01347 D34 3.13503 0.00000 0.00000 0.00001 0.00002 3.13504 D35 3.13658 -0.00000 -0.00000 -0.00002 -0.00002 3.13656 D36 0.00190 -0.00000 -0.00000 -0.00001 -0.00001 0.00189 D37 0.00681 -0.00000 -0.00000 -0.00000 -0.00000 0.00681 D38 -3.13478 -0.00000 -0.00000 -0.00000 -0.00000 -3.13478 D39 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D40 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D41 0.00681 -0.00000 -0.00000 -0.00000 -0.00000 0.00681 D42 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D43 -3.13478 -0.00000 -0.00000 -0.00000 -0.00000 -3.13478 D44 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D45 -0.01348 0.00000 0.00000 0.00001 0.00001 -0.01347 D46 3.13658 -0.00000 -0.00000 -0.00002 -0.00002 3.13656 D47 3.13503 0.00000 0.00000 0.00001 0.00002 3.13504 D48 0.00190 -0.00000 -0.00000 -0.00001 -0.00001 0.00189 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.280737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4058 -DE/DX = 0.0 ! ! R3 R(1,20) 1.2131 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3388 -DE/DX = 0.0 ! ! R6 R(4,5) 1.497 -DE/DX = 0.0 ! ! R7 R(4,19) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4058 -DE/DX = 0.0 ! ! R9 R(5,18) 1.2131 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4186 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3964 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3938 -DE/DX = 0.0 ! ! R14 R(8,17) 1.084 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3959 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0852 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0851 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3938 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0852 -DE/DX = 0.0 ! ! R21 R(12,13) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.1357 -DE/DX = 0.0 ! ! A2 A(2,1,20) 127.7116 -DE/DX = 0.0 ! ! A3 A(6,1,20) 126.1526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8738 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.8169 -DE/DX = 0.0 ! ! A6 A(3,2,4) 129.3092 -DE/DX = 0.0 ! ! A7 A(2,4,5) 108.8169 -DE/DX = 0.0 ! ! A8 A(2,4,19) 129.3092 -DE/DX = 0.0 ! ! A9 A(5,4,19) 121.8738 -DE/DX = 0.0 ! ! A10 A(4,5,6) 106.1357 -DE/DX = 0.0 ! ! A11 A(4,5,18) 127.7116 -DE/DX = 0.0 ! ! A12 A(6,5,18) 126.1526 -DE/DX = 0.0 ! ! A13 A(1,6,5) 110.0948 -DE/DX = 0.0 ! ! A14 A(1,6,7) 124.9526 -DE/DX = 0.0 ! ! A15 A(5,6,7) 124.9526 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.5869 -DE/DX = 0.0 ! ! A17 A(6,7,12) 119.5869 -DE/DX = 0.0 ! ! A18 A(8,7,12) 120.8262 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.31 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.8771 -DE/DX = 0.0 ! ! A21 A(9,8,17) 120.8111 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.3757 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.4673 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1558 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.7954 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.1023 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.1023 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.3757 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1558 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.4673 -DE/DX = 0.0 ! ! A31 A(7,12,11) 119.31 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.8771 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.8111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.863 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0636 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 0.021 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) 179.9476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0221 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9779 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.9084 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.0916 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -0.0773 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) 179.8421 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 179.8421 -DE/DX = 0.0 ! ! D12 D(3,2,4,19) -0.2384 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 0.0636 -DE/DX = 0.0 ! ! D14 D(2,4,5,18) 179.9476 -DE/DX = 0.0 ! ! D15 D(19,4,5,6) -179.863 -DE/DX = 0.0 ! ! D16 D(19,4,5,18) 0.021 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0221 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.9779 -DE/DX = 0.0 ! ! D19 D(18,5,6,1) -179.9084 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 0.0916 -DE/DX = 0.0 ! ! D21 D(1,6,7,8) 46.7943 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -133.2057 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -133.2057 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 46.7943 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -179.6158 -DE/DX = 0.0 ! ! D26 D(6,7,8,17) -0.0961 -DE/DX = 0.0 ! ! D27 D(12,7,8,9) 0.3842 -DE/DX = 0.0 ! ! D28 D(12,7,8,17) 179.9039 -DE/DX = 0.0 ! ! D29 D(6,7,12,11) -179.6158 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) -0.0961 -DE/DX = 0.0 ! ! D31 D(8,7,12,11) 0.3842 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 179.9039 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.7721 -DE/DX = 0.0 ! ! D34 D(7,8,9,16) 179.6238 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7128 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.1087 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.3904 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.6096 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9917 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0083 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3904 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) 179.9917 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.6096 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) -0.0083 -DE/DX = 0.0 ! ! D45 D(10,11,12,7) -0.7721 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) 179.7128 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) 179.6238 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.1087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001088 0.007257 -0.008505 2 6 0 0.002392 0.003833 1.488504 3 1 0 0.922324 0.007999 2.057588 4 6 0 -1.263811 -0.003080 1.923249 5 6 0 -2.180660 -0.002731 0.739845 6 7 0 -1.352420 0.003335 -0.396069 7 6 0 -1.813091 0.005223 -1.737749 8 6 0 -1.247465 -0.875356 -2.662164 9 6 0 -1.698856 -0.863017 -3.980798 10 6 0 -2.716957 0.008929 -4.370215 11 6 0 -3.280356 0.879010 -3.435332 12 6 0 -2.826510 0.887638 -2.117511 13 1 0 -3.255786 1.563584 -1.386851 14 1 0 -4.072098 1.559448 -3.731754 15 1 0 -3.069352 0.010373 -5.396545 16 1 0 -1.256782 -1.542021 -4.702768 17 1 0 -0.460481 -1.552768 -2.351016 18 8 0 -3.393725 -0.008748 0.741003 19 1 0 -1.640136 -0.009475 2.937393 20 8 0 0.956836 0.014320 -0.752745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497017 0.000000 3 H 2.263058 1.081734 0.000000 4 C 2.307867 1.338777 2.190287 0.000000 5 C 2.304488 2.307867 3.371213 1.497017 0.000000 6 N 1.405816 2.321019 3.345880 2.321019 1.405816 7 C 2.504725 3.701985 4.678364 3.701985 2.504725 8 C 3.061759 4.423026 5.269189 4.667670 3.634005 9 C 4.406689 5.793007 6.640132 5.982184 4.822520 10 C 5.138138 6.459061 7.386543 6.459061 5.138138 11 C 4.822520 5.982184 6.970893 5.793007 4.406689 12 C 3.634005 4.667670 5.679699 4.423026 3.061759 13 H 3.862001 4.616948 5.633880 4.168833 2.851679 14 H 5.731056 6.802389 7.801777 6.504386 5.100308 15 H 6.200422 7.539201 8.455624 7.539201 6.200422 16 H 5.100308 6.504386 7.270040 6.802389 5.731056 17 H 2.851679 4.168833 4.876877 4.616948 3.862001 18 O 3.474479 3.477431 4.512422 2.436036 1.213080 19 H 3.371213 2.190287 2.709348 1.081734 2.263058 20 O 1.213080 2.436036 2.810552 3.477431 3.474479 6 7 8 9 10 6 N 0.000000 7 C 1.418565 0.000000 8 C 2.432755 1.396386 0.000000 9 C 3.704169 2.407936 1.393809 0.000000 10 C 4.201884 2.783319 2.420497 1.395874 0.000000 11 C 3.704169 2.407936 2.794322 2.415229 1.395874 12 C 2.432755 1.396386 2.428616 2.794322 2.420497 13 H 2.653079 2.152437 3.407081 3.878271 3.407015 14 H 4.576563 3.390395 3.879542 3.400388 2.155957 15 H 5.287028 3.868463 3.403032 2.155321 1.085144 16 H 4.576563 3.390395 2.146764 1.085227 2.155957 17 H 2.653079 2.152437 1.083995 2.159982 3.407015 18 O 2.336665 2.939866 4.115700 5.088984 5.155858 19 H 3.345880 4.678364 5.679699 6.970893 7.386543 20 O 2.336665 2.939866 3.048991 4.271152 5.155858 11 12 13 14 15 11 C 0.000000 12 C 1.393809 0.000000 13 H 2.159982 1.083995 0.000000 14 H 1.085227 2.146764 2.482932 0.000000 15 H 2.155321 3.403032 4.304052 2.485289 0.000000 16 H 3.400388 3.879542 4.963477 4.299766 2.485289 17 H 3.878271 3.407081 4.295928 4.963477 4.304052 18 O 4.271152 3.048991 2.649343 4.788004 6.146143 19 H 6.640132 5.269189 4.876877 7.270040 8.455624 20 O 5.088984 4.115700 4.533045 6.045833 6.146143 16 17 18 19 20 16 H 0.000000 17 H 2.482932 0.000000 18 O 6.045833 4.533045 0.000000 19 H 7.801777 5.633880 2.810552 0.000000 20 O 4.788004 2.649343 4.599913 4.512422 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000956 -1.152244 1.566159 2 6 0 0.000000 -0.669388 2.983166 3 1 0 0.001741 -1.354673 3.820143 4 6 0 -0.000000 0.669388 2.983166 5 6 0 0.000956 1.152244 1.566159 6 7 0 0.000000 0.000000 0.760769 7 6 0 -0.000000 -0.000000 -0.657797 8 6 0 -0.885799 -0.830605 -1.347252 9 6 0 -0.875322 -0.831952 -2.741021 10 6 0 -0.000000 -0.000000 -3.441115 11 6 0 0.875322 0.831952 -2.741021 12 6 0 0.885799 0.830605 -1.347252 13 1 0 1.565791 1.470390 -0.796498 14 1 0 1.558404 1.481004 -3.279396 15 1 0 -0.000000 -0.000000 -4.526259 16 1 0 -1.558404 -1.481004 -3.279396 17 1 0 -1.565791 -1.470390 -0.796498 18 8 0 0.000343 2.299956 1.173327 19 1 0 -0.001741 1.354673 3.820143 20 8 0 -0.000343 -2.299956 1.173327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594735 0.6264923 0.4882247 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57166 -20.57166 -15.62976 -11.39556 -11.39555 Alpha occ. eigenvalues -- -11.29574 -11.29404 -11.29133 -11.24452 -11.24451 Alpha occ. eigenvalues -- -11.24295 -11.24254 -11.24096 -1.43702 -1.41570 Alpha occ. eigenvalues -- -1.30187 -1.17023 -1.12111 -1.02575 -1.01586 Alpha occ. eigenvalues -- -0.93879 -0.87168 -0.85467 -0.81730 -0.78092 Alpha occ. eigenvalues -- -0.72240 -0.69931 -0.67272 -0.66650 -0.66545 Alpha occ. eigenvalues -- -0.64913 -0.62331 -0.61842 -0.61155 -0.59469 Alpha occ. eigenvalues -- -0.55814 -0.52855 -0.51868 -0.50932 -0.48176 Alpha occ. eigenvalues -- -0.45364 -0.43975 -0.42830 -0.34240 -0.33112 Alpha virt. eigenvalues -- 0.03042 0.05625 0.06680 0.07780 0.08164 Alpha virt. eigenvalues -- 0.08226 0.09155 0.10045 0.10069 0.11021 Alpha virt. eigenvalues -- 0.11109 0.12132 0.12320 0.12622 0.13932 Alpha virt. eigenvalues -- 0.14048 0.14908 0.15095 0.15593 0.17584 Alpha virt. eigenvalues -- 0.17914 0.18612 0.19165 0.19643 0.20278 Alpha virt. eigenvalues -- 0.20741 0.21460 0.22731 0.22761 0.23233 Alpha virt. eigenvalues -- 0.23496 0.24565 0.24709 0.25105 0.26311 Alpha virt. eigenvalues -- 0.26393 0.26936 0.27452 0.28288 0.28634 Alpha virt. eigenvalues -- 0.29067 0.29091 0.30312 0.30522 0.31058 Alpha virt. eigenvalues -- 0.31523 0.32459 0.33101 0.33146 0.34064 Alpha virt. eigenvalues -- 0.34414 0.34765 0.35360 0.36120 0.37472 Alpha virt. eigenvalues -- 0.37538 0.39250 0.40071 0.40908 0.40923 Alpha virt. eigenvalues -- 0.42585 0.42989 0.43398 0.44390 0.45406 Alpha virt. eigenvalues -- 0.47173 0.48535 0.48575 0.50018 0.50719 Alpha virt. eigenvalues -- 0.51073 0.51408 0.54344 0.56427 0.56968 Alpha virt. eigenvalues -- 0.61508 0.63654 0.64154 0.65094 0.66451 Alpha virt. eigenvalues -- 0.67005 0.67334 0.69421 0.69917 0.70198 Alpha virt. eigenvalues -- 0.71778 0.72314 0.72958 0.73537 0.75474 Alpha virt. eigenvalues -- 0.75919 0.78271 0.78711 0.79680 0.80178 Alpha virt. eigenvalues -- 0.81208 0.81799 0.82035 0.82904 0.82999 Alpha virt. eigenvalues -- 0.83891 0.84042 0.84356 0.86626 0.87992 Alpha virt. eigenvalues -- 0.88821 0.89316 0.90363 0.91466 0.92116 Alpha virt. eigenvalues -- 0.92827 0.93339 0.95806 0.96679 0.97214 Alpha virt. eigenvalues -- 0.98088 0.99175 0.99627 1.00090 1.00228 Alpha virt. eigenvalues -- 1.00897 1.02801 1.02889 1.03672 1.05198 Alpha virt. eigenvalues -- 1.07095 1.08005 1.08405 1.08497 1.10451 Alpha virt. eigenvalues -- 1.11346 1.11353 1.13981 1.15790 1.19758 Alpha virt. eigenvalues -- 1.22593 1.23997 1.24060 1.26103 1.26934 Alpha virt. eigenvalues -- 1.30078 1.31199 1.32761 1.33431 1.34189 Alpha virt. eigenvalues -- 1.36077 1.37536 1.38803 1.40377 1.40909 Alpha virt. eigenvalues -- 1.43288 1.43947 1.44314 1.45178 1.45798 Alpha virt. eigenvalues -- 1.48450 1.49411 1.49857 1.53365 1.54425 Alpha virt. eigenvalues -- 1.54599 1.55970 1.56703 1.57926 1.58609 Alpha virt. eigenvalues -- 1.59602 1.62594 1.63459 1.64787 1.65637 Alpha virt. eigenvalues -- 1.72160 1.73204 1.73791 1.74278 1.78766 Alpha virt. eigenvalues -- 1.78936 1.80883 1.82325 1.82619 1.85009 Alpha virt. eigenvalues -- 1.86001 1.88445 1.88738 1.94246 1.95174 Alpha virt. eigenvalues -- 1.95177 1.99916 2.01830 2.04391 2.05048 Alpha virt. eigenvalues -- 2.05664 2.05888 2.14182 2.15868 2.17961 Alpha virt. eigenvalues -- 2.19351 2.20305 2.22413 2.27184 2.28070 Alpha virt. eigenvalues -- 2.33015 2.39207 2.40436 2.42174 2.50296 Alpha virt. eigenvalues -- 2.50940 2.55036 2.57794 2.64611 2.67091 Alpha virt. eigenvalues -- 2.68234 2.68880 2.84326 2.86098 2.88155 Alpha virt. eigenvalues -- 2.90214 2.91947 2.95462 2.96020 2.97288 Alpha virt. eigenvalues -- 3.00342 3.02581 3.05621 3.05928 3.06718 Alpha virt. eigenvalues -- 3.08555 3.10058 3.11688 3.13150 3.21208 Alpha virt. eigenvalues -- 3.22511 3.24058 3.24216 3.26428 3.29030 Alpha virt. eigenvalues -- 3.29883 3.32562 3.33932 3.34138 3.39433 Alpha virt. eigenvalues -- 3.40454 3.41858 3.46385 3.47103 3.47267 Alpha virt. eigenvalues -- 3.50959 3.52455 3.53784 3.56297 3.57109 Alpha virt. eigenvalues -- 3.60772 3.62058 3.64971 3.65173 3.65825 Alpha virt. eigenvalues -- 3.66825 3.67193 3.71028 3.72693 3.74708 Alpha virt. eigenvalues -- 3.74797 3.77639 3.79315 3.80306 3.83488 Alpha virt. eigenvalues -- 3.84026 3.84566 3.88967 3.90112 3.90908 Alpha virt. eigenvalues -- 3.92852 3.93003 3.94893 3.96806 3.98578 Alpha virt. eigenvalues -- 3.98589 3.99033 3.99241 4.00921 4.01564 Alpha virt. eigenvalues -- 4.04731 4.04752 4.07339 4.11169 4.12244 Alpha virt. eigenvalues -- 4.13901 4.14805 4.15830 4.16766 4.21530 Alpha virt. eigenvalues -- 4.22889 4.25524 4.27735 4.27877 4.29323 Alpha virt. eigenvalues -- 4.33558 4.33775 4.34404 4.39820 4.40226 Alpha virt. eigenvalues -- 4.51817 4.58236 4.65517 4.72247 4.75829 Alpha virt. eigenvalues -- 4.80762 4.94591 5.01586 5.18383 5.21794 Alpha virt. eigenvalues -- 5.24391 5.52496 5.58561 5.59683 5.63361 Alpha virt. eigenvalues -- 5.64003 5.69618 5.73733 5.75779 5.92204 Alpha virt. eigenvalues -- 5.96219 6.12740 6.31240 6.62743 6.76035 Alpha virt. eigenvalues -- 7.36038 7.37302 7.41478 7.41964 7.59008 Alpha virt. eigenvalues -- 7.60812 7.78456 7.78704 7.83794 7.84393 Alpha virt. eigenvalues -- 24.82240 24.93545 25.11674 25.15191 25.16785 Alpha virt. eigenvalues -- 25.20125 25.27160 25.27287 25.28897 25.33906 Alpha virt. eigenvalues -- 37.09527 51.73596 51.78367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011666 -0.916393 -0.058339 0.702596 -0.786460 0.352774 2 C -0.916393 6.128511 0.446991 0.013461 0.702596 -0.058191 3 H -0.058339 0.446991 0.479539 -0.018352 0.001773 0.003591 4 C 0.702596 0.013461 -0.018352 6.128511 -0.916393 -0.058191 5 C -0.786460 0.702596 0.001773 -0.916393 6.011666 0.352774 6 N 0.352774 -0.058191 0.003591 -0.058191 0.352774 6.772246 7 C -0.171453 -0.122272 -0.001285 -0.122272 -0.171453 0.090904 8 C -0.059412 0.183519 -0.000899 -0.182536 0.129419 -0.106530 9 C -0.074408 0.019583 -0.000080 0.002505 -0.043431 -0.111900 10 C 0.021003 0.001225 -0.000022 0.001225 0.021003 0.005715 11 C -0.043431 0.002505 0.000108 0.019583 -0.074408 -0.111900 12 C 0.129419 -0.182536 0.000548 0.183519 -0.059412 -0.106530 13 H 0.000122 0.003462 -0.000001 -0.003034 0.017170 0.007279 14 H 0.000308 -0.000026 0.000000 -0.000097 0.000525 0.000273 15 H 0.000086 -0.000002 -0.000000 -0.000002 0.000086 0.000622 16 H 0.000525 -0.000097 0.000000 -0.000026 0.000308 0.000273 17 H 0.017170 -0.003034 0.000006 0.003462 0.000122 0.007279 18 O 0.025443 -0.036583 -0.000258 -0.016726 0.348293 0.036260 19 H 0.001773 -0.018352 -0.003609 0.446991 -0.058339 0.003591 20 O 0.348293 -0.016726 0.005956 -0.036583 0.025443 0.036260 7 8 9 10 11 12 1 C -0.171453 -0.059412 -0.074408 0.021003 -0.043431 0.129419 2 C -0.122272 0.183519 0.019583 0.001225 0.002505 -0.182536 3 H -0.001285 -0.000899 -0.000080 -0.000022 0.000108 0.000548 4 C -0.122272 -0.182536 0.002505 0.001225 0.019583 0.183519 5 C -0.171453 0.129419 -0.043431 0.021003 -0.074408 -0.059412 6 N 0.090904 -0.106530 -0.111900 0.005715 -0.111900 -0.106530 7 C 11.164766 -2.063142 0.597658 -1.372689 0.597658 -2.063142 8 C -2.063142 11.975863 -0.435729 0.728853 -1.368596 -3.387491 9 C 0.597658 -0.435729 6.695493 -0.057487 0.715097 -1.368596 10 C -1.372689 0.728853 -0.057487 5.657152 -0.057487 0.728853 11 C 0.597658 -1.368596 0.715097 -0.057487 6.695493 -0.435729 12 C -2.063142 -3.387491 -1.368596 0.728853 -0.435729 11.975863 13 H -0.113103 0.007709 -0.010122 0.022281 -0.048655 0.495191 14 H 0.024199 -0.002365 0.011953 -0.059833 0.433619 -0.050540 15 H 0.000886 0.011104 -0.055761 0.447048 -0.055761 0.011104 16 H 0.024199 -0.050540 0.433619 -0.059833 0.011953 -0.002365 17 H -0.113103 0.495191 -0.048655 0.022281 -0.010122 0.007709 18 O -0.140583 0.010166 0.000835 0.002367 -0.000344 0.051268 19 H -0.001285 0.000548 0.000108 -0.000022 -0.000080 -0.000899 20 O -0.140583 0.051268 -0.000344 0.002367 0.000835 0.010166 13 14 15 16 17 18 1 C 0.000122 0.000308 0.000086 0.000525 0.017170 0.025443 2 C 0.003462 -0.000026 -0.000002 -0.000097 -0.003034 -0.036583 3 H -0.000001 0.000000 -0.000000 0.000000 0.000006 -0.000258 4 C -0.003034 -0.000097 -0.000002 -0.000026 0.003462 -0.016726 5 C 0.017170 0.000525 0.000086 0.000308 0.000122 0.348293 6 N 0.007279 0.000273 0.000622 0.000273 0.007279 0.036260 7 C -0.113103 0.024199 0.000886 0.024199 -0.113103 -0.140583 8 C 0.007709 -0.002365 0.011104 -0.050540 0.495191 0.010166 9 C -0.010122 0.011953 -0.055761 0.433619 -0.048655 0.000835 10 C 0.022281 -0.059833 0.447048 -0.059833 0.022281 0.002367 11 C -0.048655 0.433619 -0.055761 0.011953 -0.010122 -0.000344 12 C 0.495191 -0.050540 0.011104 -0.002365 0.007709 0.051268 13 H 0.515785 -0.005292 -0.000208 0.000053 -0.000163 -0.007899 14 H -0.005292 0.547472 -0.004976 -0.000227 0.000053 0.000026 15 H -0.000208 -0.004976 0.547060 -0.004976 -0.000208 0.000009 16 H 0.000053 -0.000227 -0.004976 0.547472 -0.005292 -0.000007 17 H -0.000163 0.000053 -0.000208 -0.005292 0.515785 0.000111 18 O -0.007899 0.000026 0.000009 -0.000007 0.000111 8.248520 19 H 0.000006 0.000000 -0.000000 0.000000 -0.000001 0.005956 20 O 0.000111 -0.000007 0.000009 0.000026 -0.007899 0.000755 19 20 1 C 0.001773 0.348293 2 C -0.018352 -0.016726 3 H -0.003609 0.005956 4 C 0.446991 -0.036583 5 C -0.058339 0.025443 6 N 0.003591 0.036260 7 C -0.001285 -0.140583 8 C 0.000548 0.051268 9 C 0.000108 -0.000344 10 C -0.000022 0.002367 11 C -0.000080 0.000835 12 C -0.000899 0.010166 13 H 0.000006 0.000111 14 H 0.000000 -0.000007 15 H -0.000000 0.000009 16 H 0.000000 0.000026 17 H -0.000001 -0.007899 18 O 0.005956 0.000755 19 H 0.479539 -0.000258 20 O -0.000258 8.248520 Mulliken charges: 1 1 C 0.498720 2 C -0.147642 3 H 0.144333 4 C -0.147642 5 C 0.498720 6 N -0.116595 7 C 0.096097 8 C 0.063601 9 C -0.270338 10 C -0.054000 11 C -0.270338 12 C 0.063601 13 H 0.119309 14 H 0.104935 15 H 0.103878 16 H 0.104935 17 H 0.119309 18 O -0.527607 19 H 0.144333 20 O -0.527607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.498720 2 C -0.003308 4 C -0.003308 5 C 0.498720 6 N -0.116595 7 C 0.096097 8 C 0.182909 9 C -0.165403 10 C 0.049877 11 C -0.165403 12 C 0.182909 18 O -0.527607 20 O -0.527607 Electronic spatial extent (au): = 2245.0755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8003 Tot= 1.8003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2988 YY= -89.2195 ZZ= -53.9335 XY= 5.1105 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= -17.0689 ZZ= 18.2170 XY= 5.1105 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 39.4244 XYY= 0.0000 XXY= -0.0000 XXZ= 1.3377 XZZ= -0.0000 YZZ= -0.0000 YYZ= -6.7521 XYZ= -10.5963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -220.0791 YYYY= -806.3477 ZZZZ= -1795.7423 XXXY= -52.0391 XXXZ= 0.0000 YYYX= -53.8418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.0105 XXZZ= -407.4741 YYZZ= -458.9939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.8875 N-N= 7.268253735377D+02 E-N=-2.827052458997D+03 KE= 5.862476405395D+02 Symmetry A KE= 3.479539380923D+02 Symmetry B KE= 2.382937024473D+02 B after Tr= 0.001811 -0.006629 0.005345 Rot= 0.999999 0.000494 -0.000002 0.001440 Ang= 0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 N,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,6,A10,1,D9,0 H,12,B12,7,A11,6,D10,0 H,11,B13,12,A12,7,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,8,A14,7,D13,0 H,8,B16,7,A15,6,D14,0 O,5,B17,4,A16,2,D15,0 H,4,B18,2,A17,1,D16,0 O,1,B19,2,A18,3,D17,0 Variables: B1=1.49701659 B2=1.08173426 B3=1.33877651 B4=1.49701659 B5=1.40581649 B6=1.41856534 B7=1.39638601 B8=1.39380864 B9=1.39587398 B10=1.39587398 B11=1.39638601 B12=1.08399488 B13=1.085227 B14=1.08514401 B15=1.085227 B16=1.08399488 B17=1.2130796 B18=1.08173426 B19=1.2130796 A1=121.87382229 A2=108.81691146 A3=108.81691146 A4=106.13566952 A5=124.95260882 A6=119.58690039 A7=119.3100497 A8=120.37574089 A9=119.79542556 A10=119.58690039 A11=119.87709876 A12=119.46731483 A13=120.10228722 A14=119.46731483 A15=119.87709876 A16=127.71162667 A17=129.30921742 A18=127.71162667 D1=179.92660698 D2=-0.07731848 D3=-179.8629859 D4=179.97786972 D5=46.79425491 D6=-179.61582845 D7=-0.77214954 D8=0.39044545 D9=-133.20574509 D10=-0.09612948 D11=179.62382761 D12=-179.60955455 D13=179.62382761 D14=-0.09612948 D15=179.94756823 D16=179.84212933 D17=0.02096125 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RMP2-FC\6-311+G(2d,p)\C10H7N1O2\BESSELMAN\06 -Apr-2024\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H7O2N N-phenylmaleimide C2\\0,1\C,-0.00108775,0.007256678,-0.0085050411\C,0 .0023923056,0.0038329303,1.4885035904\H,0.9223242606,0.0079989194,2.05 75878202\C,-1.2638110114,-0.0030804748,1.9232493792\C,-2.1806604779,-0 .0027314605,0.7398451331\N,-1.3524199841,0.0033347794,-0.3960689853\C, -1.8130908513,0.0052232352,-1.7377494326\C,-1.2474649969,-0.875355872, -2.6621636921\C,-1.6988558866,-0.8630165215,-3.9807980334\C,-2.7169573 92,0.0089285095,-4.3702147151\C,-3.2803559689,0.8790095496,-3.43533226 7\C,-2.8265103159,0.8876380095,-2.1175112647\H,-3.2557858869,1.5635839 593,-1.3868509776\H,-4.0720983615,1.5594476036,-3.7317537255\H,-3.0693 51616,0.0103731003,-5.3965449515\H,-1.256781989,-1.5420211585,-4.70276 82647\H,-0.4604807079,-1.5527681986,-2.3510155495\O,-3.3937245991,-0.0 087483946,0.7410030335\H,-1.6401358392,-0.0094749053,2.9373932315\O,0. 9568362952,0.0143195231,-0.752745423\\Version=ES64L-G16RevC.01\State=1 -A\HF=-587.1038704\MP2=-589.1186414\RMSD=8.710e-09\RMSF=1.163e-05\Dipo le=0.1502983,-0.0006161,0.4377362\PG=C02 [C2(H1C1C1N1),X(C8H6O2)]\\@ The archive entry for this job was punched. A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 2 hours 45 minutes 11.1 seconds. Elapsed time: 0 days 2 hours 50 minutes 18.9 seconds. File lengths (MBytes): RWF= 15346 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 17:54:42 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" ----------------------------- C10H7O2N N-phenylmaleimide C2 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.00108775,0.007256678,-0.0085050411 C,0,0.0023923056,0.0038329303,1.4885035904 H,0,0.9223242606,0.0079989194,2.0575878202 C,0,-1.2638110114,-0.0030804748,1.9232493792 C,0,-2.1806604779,-0.0027314605,0.7398451331 N,0,-1.3524199841,0.0033347794,-0.3960689853 C,0,-1.8130908513,0.0052232352,-1.7377494326 C,0,-1.2474649969,-0.875355872,-2.6621636921 C,0,-1.6988558866,-0.8630165215,-3.9807980334 C,0,-2.716957392,0.0089285095,-4.3702147151 C,0,-3.2803559689,0.8790095496,-3.435332267 C,0,-2.8265103159,0.8876380095,-2.1175112647 H,0,-3.2557858869,1.5635839593,-1.3868509776 H,0,-4.0720983615,1.5594476036,-3.7317537255 H,0,-3.069351616,0.0103731003,-5.3965449515 H,0,-1.256781989,-1.5420211585,-4.7027682647 H,0,-0.4604807079,-1.5527681986,-2.3510155495 O,0,-3.3937245991,-0.0087483946,0.7410030335 H,0,-1.6401358392,-0.0094749053,2.9373932315 O,0,0.9568362952,0.0143195231,-0.752745423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4058 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.2131 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3388 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.497 calculate D2E/DX2 analytically ! ! R7 R(4,19) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4058 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.2131 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4186 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.3964 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3938 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3959 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0852 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3959 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3938 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0852 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.1357 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 127.7116 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 126.1526 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8738 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 108.8169 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 129.3092 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 108.8169 calculate D2E/DX2 analytically ! ! A8 A(2,4,19) 129.3092 calculate D2E/DX2 analytically ! ! A9 A(5,4,19) 121.8738 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 106.1357 calculate D2E/DX2 analytically ! ! A11 A(4,5,18) 127.7116 calculate D2E/DX2 analytically ! ! A12 A(6,5,18) 126.1526 calculate D2E/DX2 analytically ! ! A13 A(1,6,5) 110.0948 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 124.9526 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 124.9526 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 119.5869 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 119.5869 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 120.8262 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 119.31 calculate D2E/DX2 analytically ! ! A20 A(7,8,17) 119.8771 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 120.8111 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.3757 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 119.4673 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 120.1558 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 119.7954 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 120.1023 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.1023 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.3757 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 120.1558 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 119.4673 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 119.31 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 119.8771 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.8111 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.863 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 0.0636 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 0.021 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,4) 179.9476 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0221 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9779 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) -179.9084 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) 0.0916 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -0.0773 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,19) 179.8421 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) 179.8421 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,19) -0.2384 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,6) 0.0636 calculate D2E/DX2 analytically ! ! D14 D(2,4,5,18) 179.9476 calculate D2E/DX2 analytically ! ! D15 D(19,4,5,6) -179.863 calculate D2E/DX2 analytically ! ! D16 D(19,4,5,18) 0.021 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -0.0221 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.9779 calculate D2E/DX2 analytically ! ! D19 D(18,5,6,1) -179.9084 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) 0.0916 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,8) 46.7943 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) -133.2057 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -133.2057 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) 46.7943 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) -179.6158 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,17) -0.0961 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,9) 0.3842 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,17) 179.9039 calculate D2E/DX2 analytically ! ! D29 D(6,7,12,11) -179.6158 calculate D2E/DX2 analytically ! ! D30 D(6,7,12,13) -0.0961 calculate D2E/DX2 analytically ! ! D31 D(8,7,12,11) 0.3842 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,13) 179.9039 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) -0.7721 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,16) 179.6238 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.7128 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) 0.1087 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.3904 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.6096 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.9917 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) -0.0083 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.3904 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) 179.9917 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) -179.6096 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) -0.0083 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,7) -0.7721 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) 179.7128 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,7) 179.6238 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.1087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001088 0.007257 -0.008505 2 6 0 0.002392 0.003833 1.488504 3 1 0 0.922324 0.007999 2.057588 4 6 0 -1.263811 -0.003080 1.923249 5 6 0 -2.180660 -0.002731 0.739845 6 7 0 -1.352420 0.003335 -0.396069 7 6 0 -1.813091 0.005223 -1.737749 8 6 0 -1.247465 -0.875356 -2.662164 9 6 0 -1.698856 -0.863017 -3.980798 10 6 0 -2.716957 0.008929 -4.370215 11 6 0 -3.280356 0.879010 -3.435332 12 6 0 -2.826510 0.887638 -2.117511 13 1 0 -3.255786 1.563584 -1.386851 14 1 0 -4.072098 1.559448 -3.731754 15 1 0 -3.069352 0.010373 -5.396545 16 1 0 -1.256782 -1.542021 -4.702768 17 1 0 -0.460481 -1.552768 -2.351016 18 8 0 -3.393725 -0.008748 0.741003 19 1 0 -1.640136 -0.009475 2.937393 20 8 0 0.956836 0.014320 -0.752745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497017 0.000000 3 H 2.263058 1.081734 0.000000 4 C 2.307867 1.338777 2.190287 0.000000 5 C 2.304488 2.307867 3.371213 1.497017 0.000000 6 N 1.405816 2.321019 3.345880 2.321019 1.405816 7 C 2.504725 3.701985 4.678364 3.701985 2.504725 8 C 3.061759 4.423026 5.269189 4.667670 3.634005 9 C 4.406689 5.793007 6.640132 5.982184 4.822520 10 C 5.138138 6.459061 7.386543 6.459061 5.138138 11 C 4.822520 5.982184 6.970893 5.793007 4.406689 12 C 3.634005 4.667670 5.679699 4.423026 3.061759 13 H 3.862001 4.616948 5.633880 4.168833 2.851679 14 H 5.731056 6.802389 7.801777 6.504386 5.100308 15 H 6.200422 7.539201 8.455624 7.539201 6.200422 16 H 5.100308 6.504386 7.270040 6.802389 5.731056 17 H 2.851679 4.168833 4.876877 4.616948 3.862001 18 O 3.474479 3.477431 4.512422 2.436036 1.213080 19 H 3.371213 2.190287 2.709348 1.081734 2.263058 20 O 1.213080 2.436036 2.810552 3.477431 3.474479 6 7 8 9 10 6 N 0.000000 7 C 1.418565 0.000000 8 C 2.432755 1.396386 0.000000 9 C 3.704169 2.407936 1.393809 0.000000 10 C 4.201884 2.783319 2.420497 1.395874 0.000000 11 C 3.704169 2.407936 2.794322 2.415229 1.395874 12 C 2.432755 1.396386 2.428616 2.794322 2.420497 13 H 2.653079 2.152437 3.407081 3.878271 3.407015 14 H 4.576563 3.390395 3.879542 3.400388 2.155957 15 H 5.287028 3.868463 3.403032 2.155321 1.085144 16 H 4.576563 3.390395 2.146764 1.085227 2.155957 17 H 2.653079 2.152437 1.083995 2.159982 3.407015 18 O 2.336665 2.939866 4.115700 5.088984 5.155858 19 H 3.345880 4.678364 5.679699 6.970893 7.386543 20 O 2.336665 2.939866 3.048991 4.271152 5.155858 11 12 13 14 15 11 C 0.000000 12 C 1.393809 0.000000 13 H 2.159982 1.083995 0.000000 14 H 1.085227 2.146764 2.482932 0.000000 15 H 2.155321 3.403032 4.304052 2.485289 0.000000 16 H 3.400388 3.879542 4.963477 4.299766 2.485289 17 H 3.878271 3.407081 4.295928 4.963477 4.304052 18 O 4.271152 3.048991 2.649343 4.788004 6.146143 19 H 6.640132 5.269189 4.876877 7.270040 8.455624 20 O 5.088984 4.115700 4.533045 6.045833 6.146143 16 17 18 19 20 16 H 0.000000 17 H 2.482932 0.000000 18 O 6.045833 4.533045 0.000000 19 H 7.801777 5.633880 2.810552 0.000000 20 O 4.788004 2.649343 4.599913 4.512422 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000956 -1.152244 1.566159 2 6 0 -0.000000 -0.669388 2.983166 3 1 0 0.001741 -1.354673 3.820143 4 6 0 0.000000 0.669388 2.983166 5 6 0 0.000956 1.152244 1.566159 6 7 0 -0.000000 -0.000000 0.760769 7 6 0 0.000000 0.000000 -0.657797 8 6 0 -0.885799 -0.830605 -1.347252 9 6 0 -0.875322 -0.831952 -2.741021 10 6 0 0.000000 0.000000 -3.441115 11 6 0 0.875322 0.831952 -2.741021 12 6 0 0.885799 0.830605 -1.347252 13 1 0 1.565791 1.470390 -0.796498 14 1 0 1.558404 1.481004 -3.279396 15 1 0 0.000000 0.000000 -4.526259 16 1 0 -1.558404 -1.481004 -3.279396 17 1 0 -1.565791 -1.470390 -0.796498 18 8 0 0.000343 2.299956 1.173327 19 1 0 -0.001741 1.354673 3.820143 20 8 0 -0.000343 -2.299956 1.173327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594735 0.6264923 0.4882247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 218 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted cartesian basis functions of B symmetry. There are 202 symmetry adapted basis functions of A symmetry. There are 191 symmetry adapted basis functions of B symmetry. 393 basis functions, 602 primitive gaussians, 419 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 726.8253735377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 393 RedAO= T EigKep= 1.62D-06 NBF= 202 191 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 202 191 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127943/Gau-136528.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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(RHF) = -587.103870351 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 393 NBasis= 393 NAE= 45 NBE= 45 NFC= 13 NFV= 0 NROrb= 380 NOA= 32 NOB= 32 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.15338871D+03 Disk-based method using ON**2 memory for 32 occupieds at a time. Permanent disk used for amplitudes= 305009820 words. Estimated scratch disk usage= 2127509106 words. Actual scratch disk usage= 2055892082 words. JobTyp=1 Pass 1: I= 14 to 45 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9509848726D-01 E2= -0.2725658683D+00 alpha-beta T2 = 0.4858365636D+00 E2= -0.1469639264D+01 beta-beta T2 = 0.9509848726D-01 E2= -0.2725658683D+00 ANorm= 0.1294617140D+01 E2 = -0.2014771001D+01 EUMP2 = -0.58911864135171D+03 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 63. 60 vectors produced by pass 0 Test12= 2.49D-14 1.59D-09 XBig12= 4.65D+01 3.06D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.49D-14 1.59D-09 XBig12= 4.20D+00 3.44D-01. 60 vectors produced by pass 2 Test12= 2.49D-14 1.59D-09 XBig12= 2.36D-01 1.11D-01. 60 vectors produced by pass 3 Test12= 2.49D-14 1.59D-09 XBig12= 8.19D-03 1.35D-02. 60 vectors produced by pass 4 Test12= 2.49D-14 1.59D-09 XBig12= 1.26D-04 1.61D-03. 60 vectors produced by pass 5 Test12= 2.49D-14 1.59D-09 XBig12= 1.45D-06 1.88D-04. 60 vectors produced by pass 6 Test12= 2.49D-14 1.59D-09 XBig12= 1.17D-08 1.27D-05. 39 vectors produced by pass 7 Test12= 2.49D-14 1.59D-09 XBig12= 8.88D-11 9.83D-07. 6 vectors produced by pass 8 Test12= 2.49D-14 1.59D-09 XBig12= 6.89D-13 9.87D-08. 3 vectors produced by pass 9 Test12= 2.49D-14 1.59D-09 XBig12= 5.24D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 468 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 490471200 In DefCFB: NBatch= 1 ICI= 45 ICA=348 LFMax= 22 Large arrays: LIAPS= 10314740880 LIARS= 1331992620 words. Semi-Direct transformation. ModeAB= 4 MOrb= 45 LenV= 101359933 LASXX= 1266523245 LTotXX= 1266523245 LenRXX= 2542858740 LTotAB= 1276335495 MaxLAS= 753186465 LenRXY= 0 NonZer= 3809381985 LenScr= 7648654336 LnRSAI= 753186465 LnScr1= 1136027648 LExtra= 0 Total= 12080727189 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 45. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9509848726D-01 E2= -0.2725658683D+00 alpha-beta T2 = 0.4858365636D+00 E2= -0.1469639264D+01 beta-beta T2 = 0.9509848726D-01 E2= -0.2725658683D+00 ANorm= 0.1830865117D+01 E2 = -0.2014771001D+01 EUMP2 = -0.58911864135171D+03 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.28D-03 Max=1.65D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.01D-05 Max=8.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.26D-05 Max=8.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.29D-06 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.20D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-06 Max=5.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.23D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.24D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.69D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.49D-09 Max=9.23D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.02D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=5.13D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.36D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.85D-11 Max=4.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 7674516555 words for in-memory AO integral storage. DD1Dir will call FoFJK 5 times, MxPair= 414 NAB= 1035 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 414 IRICut= 517 DoRegI=T DoRafI=T ISym2E=-1 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 414 NMatS0= 0 NMatT0= 207 NMatD0= 414 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff kept on since 43.14% of shell-pairs survive, threshold= 0.20 IRatSp=43. Discarding MO integrals. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) Virtual (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57166 -20.57166 -15.62976 -11.39556 -11.39555 Alpha occ. eigenvalues -- -11.29574 -11.29404 -11.29133 -11.24452 -11.24451 Alpha occ. eigenvalues -- -11.24295 -11.24254 -11.24096 -1.43702 -1.41570 Alpha occ. eigenvalues -- -1.30187 -1.17023 -1.12111 -1.02575 -1.01586 Alpha occ. eigenvalues -- -0.93879 -0.87168 -0.85467 -0.81730 -0.78092 Alpha occ. eigenvalues -- -0.72240 -0.69931 -0.67272 -0.66650 -0.66545 Alpha occ. eigenvalues -- -0.64913 -0.62331 -0.61842 -0.61155 -0.59469 Alpha occ. eigenvalues -- -0.55814 -0.52855 -0.51868 -0.50932 -0.48176 Alpha occ. eigenvalues -- -0.45364 -0.43975 -0.42830 -0.34240 -0.33112 Alpha virt. eigenvalues -- 0.03042 0.05625 0.06680 0.07780 0.08164 Alpha virt. eigenvalues -- 0.08226 0.09155 0.10045 0.10069 0.11021 Alpha virt. eigenvalues -- 0.11109 0.12132 0.12320 0.12622 0.13932 Alpha virt. eigenvalues -- 0.14048 0.14908 0.15095 0.15593 0.17584 Alpha virt. eigenvalues -- 0.17914 0.18612 0.19165 0.19643 0.20278 Alpha virt. eigenvalues -- 0.20741 0.21460 0.22731 0.22761 0.23233 Alpha virt. eigenvalues -- 0.23496 0.24565 0.24709 0.25105 0.26311 Alpha virt. eigenvalues -- 0.26393 0.26936 0.27452 0.28288 0.28634 Alpha virt. eigenvalues -- 0.29067 0.29091 0.30312 0.30522 0.31058 Alpha virt. eigenvalues -- 0.31523 0.32459 0.33101 0.33146 0.34064 Alpha virt. eigenvalues -- 0.34414 0.34765 0.35360 0.36120 0.37472 Alpha virt. eigenvalues -- 0.37538 0.39250 0.40071 0.40908 0.40923 Alpha virt. eigenvalues -- 0.42585 0.42989 0.43398 0.44390 0.45406 Alpha virt. eigenvalues -- 0.47173 0.48535 0.48575 0.50018 0.50719 Alpha virt. eigenvalues -- 0.51073 0.51408 0.54344 0.56427 0.56968 Alpha virt. eigenvalues -- 0.61508 0.63654 0.64154 0.65094 0.66451 Alpha virt. eigenvalues -- 0.67005 0.67334 0.69421 0.69917 0.70198 Alpha virt. eigenvalues -- 0.71778 0.72314 0.72958 0.73537 0.75474 Alpha virt. eigenvalues -- 0.75919 0.78271 0.78711 0.79680 0.80178 Alpha virt. eigenvalues -- 0.81208 0.81799 0.82035 0.82904 0.82999 Alpha virt. eigenvalues -- 0.83891 0.84042 0.84356 0.86626 0.87992 Alpha virt. eigenvalues -- 0.88821 0.89316 0.90363 0.91466 0.92116 Alpha virt. eigenvalues -- 0.92827 0.93339 0.95806 0.96679 0.97214 Alpha virt. eigenvalues -- 0.98088 0.99175 0.99627 1.00090 1.00228 Alpha virt. eigenvalues -- 1.00897 1.02801 1.02889 1.03672 1.05198 Alpha virt. eigenvalues -- 1.07095 1.08005 1.08405 1.08497 1.10451 Alpha virt. eigenvalues -- 1.11346 1.11353 1.13981 1.15790 1.19758 Alpha virt. eigenvalues -- 1.22593 1.23997 1.24060 1.26103 1.26934 Alpha virt. eigenvalues -- 1.30078 1.31199 1.32761 1.33431 1.34189 Alpha virt. eigenvalues -- 1.36077 1.37536 1.38803 1.40377 1.40909 Alpha virt. eigenvalues -- 1.43288 1.43947 1.44314 1.45178 1.45798 Alpha virt. eigenvalues -- 1.48450 1.49411 1.49857 1.53365 1.54425 Alpha virt. eigenvalues -- 1.54599 1.55970 1.56703 1.57926 1.58609 Alpha virt. eigenvalues -- 1.59602 1.62594 1.63459 1.64787 1.65637 Alpha virt. eigenvalues -- 1.72160 1.73204 1.73791 1.74278 1.78766 Alpha virt. eigenvalues -- 1.78936 1.80883 1.82325 1.82619 1.85009 Alpha virt. eigenvalues -- 1.86001 1.88445 1.88738 1.94246 1.95174 Alpha virt. eigenvalues -- 1.95177 1.99916 2.01830 2.04391 2.05048 Alpha virt. eigenvalues -- 2.05664 2.05888 2.14182 2.15868 2.17961 Alpha virt. eigenvalues -- 2.19351 2.20305 2.22413 2.27184 2.28070 Alpha virt. eigenvalues -- 2.33015 2.39207 2.40436 2.42174 2.50296 Alpha virt. eigenvalues -- 2.50940 2.55036 2.57794 2.64611 2.67091 Alpha virt. eigenvalues -- 2.68234 2.68880 2.84326 2.86098 2.88155 Alpha virt. eigenvalues -- 2.90214 2.91947 2.95462 2.96020 2.97288 Alpha virt. eigenvalues -- 3.00342 3.02581 3.05621 3.05928 3.06718 Alpha virt. eigenvalues -- 3.08555 3.10058 3.11688 3.13150 3.21208 Alpha virt. eigenvalues -- 3.22511 3.24058 3.24216 3.26428 3.29030 Alpha virt. eigenvalues -- 3.29883 3.32562 3.33932 3.34138 3.39433 Alpha virt. eigenvalues -- 3.40454 3.41858 3.46385 3.47103 3.47267 Alpha virt. eigenvalues -- 3.50959 3.52455 3.53784 3.56297 3.57109 Alpha virt. eigenvalues -- 3.60772 3.62058 3.64971 3.65173 3.65825 Alpha virt. eigenvalues -- 3.66825 3.67193 3.71028 3.72693 3.74708 Alpha virt. eigenvalues -- 3.74797 3.77639 3.79315 3.80306 3.83488 Alpha virt. eigenvalues -- 3.84026 3.84566 3.88967 3.90112 3.90908 Alpha virt. eigenvalues -- 3.92852 3.93003 3.94893 3.96806 3.98578 Alpha virt. eigenvalues -- 3.98589 3.99033 3.99241 4.00921 4.01564 Alpha virt. eigenvalues -- 4.04731 4.04752 4.07339 4.11169 4.12244 Alpha virt. eigenvalues -- 4.13901 4.14805 4.15830 4.16766 4.21530 Alpha virt. eigenvalues -- 4.22889 4.25524 4.27735 4.27877 4.29323 Alpha virt. eigenvalues -- 4.33558 4.33775 4.34404 4.39820 4.40226 Alpha virt. eigenvalues -- 4.51817 4.58236 4.65517 4.72247 4.75829 Alpha virt. eigenvalues -- 4.80762 4.94591 5.01586 5.18383 5.21794 Alpha virt. eigenvalues -- 5.24391 5.52496 5.58561 5.59683 5.63361 Alpha virt. eigenvalues -- 5.64003 5.69618 5.73733 5.75779 5.92204 Alpha virt. eigenvalues -- 5.96219 6.12740 6.31240 6.62743 6.76035 Alpha virt. eigenvalues -- 7.36038 7.37302 7.41478 7.41964 7.59008 Alpha virt. eigenvalues -- 7.60812 7.78456 7.78704 7.83794 7.84393 Alpha virt. eigenvalues -- 24.82240 24.93545 25.11674 25.15191 25.16785 Alpha virt. eigenvalues -- 25.20125 25.27160 25.27287 25.28897 25.33906 Alpha virt. eigenvalues -- 37.09527 51.73596 51.78367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011666 -0.916393 -0.058339 0.702596 -0.786460 0.352774 2 C -0.916393 6.128511 0.446991 0.013461 0.702596 -0.058191 3 H -0.058339 0.446991 0.479539 -0.018352 0.001773 0.003591 4 C 0.702596 0.013461 -0.018352 6.128511 -0.916393 -0.058191 5 C -0.786460 0.702596 0.001773 -0.916393 6.011666 0.352774 6 N 0.352774 -0.058191 0.003591 -0.058191 0.352774 6.772246 7 C -0.171453 -0.122272 -0.001285 -0.122272 -0.171453 0.090904 8 C -0.059412 0.183519 -0.000899 -0.182536 0.129419 -0.106530 9 C -0.074408 0.019583 -0.000080 0.002505 -0.043431 -0.111900 10 C 0.021003 0.001225 -0.000022 0.001225 0.021003 0.005714 11 C -0.043431 0.002505 0.000108 0.019583 -0.074408 -0.111900 12 C 0.129419 -0.182536 0.000548 0.183519 -0.059412 -0.106530 13 H 0.000122 0.003462 -0.000001 -0.003034 0.017170 0.007279 14 H 0.000308 -0.000026 0.000000 -0.000097 0.000525 0.000273 15 H 0.000086 -0.000002 -0.000000 -0.000002 0.000086 0.000622 16 H 0.000525 -0.000097 0.000000 -0.000026 0.000308 0.000273 17 H 0.017170 -0.003034 0.000006 0.003462 0.000122 0.007279 18 O 0.025443 -0.036583 -0.000258 -0.016726 0.348293 0.036260 19 H 0.001773 -0.018352 -0.003609 0.446991 -0.058339 0.003591 20 O 0.348293 -0.016726 0.005956 -0.036583 0.025443 0.036260 7 8 9 10 11 12 1 C -0.171453 -0.059412 -0.074408 0.021003 -0.043431 0.129419 2 C -0.122272 0.183519 0.019583 0.001225 0.002505 -0.182536 3 H -0.001285 -0.000899 -0.000080 -0.000022 0.000108 0.000548 4 C -0.122272 -0.182536 0.002505 0.001225 0.019583 0.183519 5 C -0.171453 0.129419 -0.043431 0.021003 -0.074408 -0.059412 6 N 0.090904 -0.106530 -0.111900 0.005714 -0.111900 -0.106530 7 C 11.164765 -2.063142 0.597658 -1.372689 0.597658 -2.063142 8 C -2.063142 11.975862 -0.435729 0.728853 -1.368596 -3.387491 9 C 0.597658 -0.435729 6.695493 -0.057487 0.715097 -1.368596 10 C -1.372689 0.728853 -0.057487 5.657152 -0.057487 0.728853 11 C 0.597658 -1.368596 0.715097 -0.057487 6.695493 -0.435729 12 C -2.063142 -3.387491 -1.368596 0.728853 -0.435729 11.975862 13 H -0.113103 0.007709 -0.010122 0.022281 -0.048655 0.495191 14 H 0.024199 -0.002365 0.011953 -0.059833 0.433619 -0.050540 15 H 0.000886 0.011104 -0.055761 0.447048 -0.055761 0.011104 16 H 0.024199 -0.050540 0.433619 -0.059833 0.011953 -0.002365 17 H -0.113103 0.495191 -0.048655 0.022281 -0.010122 0.007709 18 O -0.140583 0.010166 0.000835 0.002367 -0.000344 0.051268 19 H -0.001285 0.000548 0.000108 -0.000022 -0.000080 -0.000899 20 O -0.140583 0.051268 -0.000344 0.002367 0.000835 0.010166 13 14 15 16 17 18 1 C 0.000122 0.000308 0.000086 0.000525 0.017170 0.025443 2 C 0.003462 -0.000026 -0.000002 -0.000097 -0.003034 -0.036583 3 H -0.000001 0.000000 -0.000000 0.000000 0.000006 -0.000258 4 C -0.003034 -0.000097 -0.000002 -0.000026 0.003462 -0.016726 5 C 0.017170 0.000525 0.000086 0.000308 0.000122 0.348293 6 N 0.007279 0.000273 0.000622 0.000273 0.007279 0.036260 7 C -0.113103 0.024199 0.000886 0.024199 -0.113103 -0.140583 8 C 0.007709 -0.002365 0.011104 -0.050540 0.495191 0.010166 9 C -0.010122 0.011953 -0.055761 0.433619 -0.048655 0.000835 10 C 0.022281 -0.059833 0.447048 -0.059833 0.022281 0.002367 11 C -0.048655 0.433619 -0.055761 0.011953 -0.010122 -0.000344 12 C 0.495191 -0.050540 0.011104 -0.002365 0.007709 0.051268 13 H 0.515785 -0.005292 -0.000208 0.000053 -0.000163 -0.007899 14 H -0.005292 0.547472 -0.004976 -0.000227 0.000053 0.000026 15 H -0.000208 -0.004976 0.547060 -0.004976 -0.000208 0.000009 16 H 0.000053 -0.000227 -0.004976 0.547472 -0.005292 -0.000007 17 H -0.000163 0.000053 -0.000208 -0.005292 0.515785 0.000111 18 O -0.007899 0.000026 0.000009 -0.000007 0.000111 8.248520 19 H 0.000006 0.000000 -0.000000 0.000000 -0.000001 0.005956 20 O 0.000111 -0.000007 0.000009 0.000026 -0.007899 0.000755 19 20 1 C 0.001773 0.348293 2 C -0.018352 -0.016726 3 H -0.003609 0.005956 4 C 0.446991 -0.036583 5 C -0.058339 0.025443 6 N 0.003591 0.036260 7 C -0.001285 -0.140583 8 C 0.000548 0.051268 9 C 0.000108 -0.000344 10 C -0.000022 0.002367 11 C -0.000080 0.000835 12 C -0.000899 0.010166 13 H 0.000006 0.000111 14 H 0.000000 -0.000007 15 H -0.000000 0.000009 16 H 0.000000 0.000026 17 H -0.000001 -0.007899 18 O 0.005956 0.000755 19 H 0.479539 -0.000258 20 O -0.000258 8.248520 Mulliken charges: 1 1 C 0.498720 2 C -0.147642 3 H 0.144333 4 C -0.147642 5 C 0.498720 6 N -0.116595 7 C 0.096097 8 C 0.063601 9 C -0.270338 10 C -0.054000 11 C -0.270338 12 C 0.063601 13 H 0.119309 14 H 0.104935 15 H 0.103878 16 H 0.104935 17 H 0.119309 18 O -0.527607 19 H 0.144333 20 O -0.527607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.498720 2 C -0.003308 4 C -0.003308 5 C 0.498720 6 N -0.116595 7 C 0.096097 8 C 0.182909 9 C -0.165403 10 C 0.049877 11 C -0.165403 12 C 0.182909 18 O -0.527607 20 O -0.527607 APT charges: 1 1 C 0.973616 2 C -0.128380 3 H 0.079421 4 C -0.128380 5 C 0.973616 6 N -0.981514 7 C 0.384683 8 C -0.096574 9 C -0.011390 10 C -0.055436 11 C -0.011390 12 C -0.096574 13 H 0.066730 14 H 0.038050 15 H 0.042546 16 H 0.038050 17 H 0.066730 18 O -0.616613 19 H 0.079421 20 O -0.616613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.973616 2 C -0.048959 4 C -0.048959 5 C 0.973616 6 N -0.981514 7 C 0.384683 8 C -0.029844 9 C 0.026660 10 C -0.012891 11 C 0.026660 12 C -0.029844 18 O -0.616613 20 O -0.616613 Electronic spatial extent (au): = 2245.0755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.8003 Tot= 1.8003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2988 YY= -89.2195 ZZ= -53.9335 XY= 5.1105 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= -17.0689 ZZ= 18.2170 XY= 5.1105 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 39.4243 XYY= 0.0000 XXY= -0.0000 XXZ= 1.3377 XZZ= -0.0000 YZZ= -0.0000 YYZ= -6.7521 XYZ= -10.5963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -220.0791 YYYY= -806.3477 ZZZZ= -1795.7422 XXXY= -52.0391 XXXZ= 0.0000 YYYX= -53.8418 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.0105 XXZZ= -407.4741 YYZZ= -458.9939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.8875 N-N= 7.268253735377D+02 E-N=-2.827052459301D+03 KE= 5.862476405755D+02 Symmetry A KE= 3.479539380916D+02 Symmetry B KE= 2.382937024838D+02 Exact polarizability: 87.017 15.694 128.868 0.000 0.000 158.348 Approx polarizability: 94.470 14.630 127.703 -0.000 -0.000 121.395 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4865 -1.4784 -0.9779 0.0009 0.0026 0.0028 Low frequencies --- 52.2455 75.6241 104.3269 Diagonal vibrational polarizability: 31.0290842 20.4443722 16.0684880 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 B B Frequencies -- 52.2455 75.6241 104.3269 Red. masses -- 4.5886 5.1733 6.3614 Frc consts -- 0.0074 0.0174 0.0408 IR Inten -- 0.4680 3.8122 3.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.04 -0.03 0.04 0.02 0.05 -0.10 2 6 -0.05 0.00 0.00 -0.25 0.03 0.02 -0.17 -0.09 -0.06 3 1 -0.11 -0.00 0.00 -0.41 0.06 0.05 -0.25 -0.17 -0.12 4 6 0.05 -0.00 0.00 -0.25 0.03 -0.02 -0.17 -0.09 0.06 5 6 0.09 -0.00 0.00 0.04 -0.03 -0.04 0.02 0.05 0.10 6 7 0.00 -0.00 -0.00 0.23 -0.06 0.00 0.03 0.12 0.00 7 6 0.00 -0.00 -0.00 0.16 -0.07 0.00 -0.01 0.12 0.00 8 6 0.16 -0.17 -0.01 0.09 -0.03 0.05 -0.03 0.06 0.09 9 6 0.16 -0.17 -0.01 -0.08 0.07 0.05 -0.02 -0.12 0.09 10 6 -0.00 0.00 -0.01 -0.18 0.13 0.00 0.00 -0.23 0.00 11 6 -0.16 0.17 -0.01 -0.08 0.07 -0.05 -0.02 -0.12 -0.09 12 6 -0.16 0.17 -0.01 0.09 -0.03 -0.05 -0.03 0.06 -0.09 13 1 -0.27 0.30 -0.02 0.15 -0.07 -0.08 -0.03 0.13 -0.16 14 1 -0.29 0.30 -0.01 -0.15 0.11 -0.09 -0.02 -0.19 -0.17 15 1 -0.00 0.00 -0.01 -0.32 0.22 0.00 0.03 -0.38 0.00 16 1 0.29 -0.30 -0.01 -0.15 0.11 0.09 -0.02 -0.19 0.17 17 1 0.27 -0.30 -0.02 0.15 -0.07 0.08 -0.03 0.13 0.16 18 8 0.18 0.00 0.02 0.09 -0.04 -0.09 0.16 0.09 0.22 19 1 0.11 0.00 0.00 -0.41 0.06 -0.05 -0.25 -0.17 0.12 20 8 -0.18 -0.00 0.02 0.09 -0.04 0.09 0.16 0.09 -0.22 4 5 6 B B A Frequencies -- 147.7406 260.7839 281.7797 Red. masses -- 9.8147 5.2732 8.9470 Frc consts -- 0.1262 0.2113 0.4185 IR Inten -- 4.6832 0.1596 6.0332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.05 -0.08 0.03 0.03 0.01 0.13 2 6 -0.09 0.05 0.03 -0.03 -0.01 0.02 0.06 0.01 0.12 3 1 -0.05 0.09 0.06 -0.08 0.01 0.03 0.12 -0.03 0.08 4 6 -0.09 0.05 -0.03 -0.03 -0.01 -0.02 -0.06 -0.01 0.12 5 6 -0.02 -0.01 -0.05 0.05 -0.08 -0.03 -0.03 -0.01 0.13 6 7 -0.36 -0.04 0.00 0.16 -0.08 0.00 0.00 -0.00 -0.01 7 6 -0.21 -0.05 -0.00 -0.05 0.15 0.00 0.00 0.00 -0.11 8 6 -0.14 -0.03 -0.12 -0.15 0.24 0.02 0.02 0.03 -0.22 9 6 0.00 0.04 -0.12 -0.01 0.05 0.03 -0.00 0.04 -0.24 10 6 0.06 0.08 0.00 0.17 -0.17 0.00 0.00 -0.00 -0.29 11 6 0.00 0.04 0.12 -0.01 0.05 -0.03 0.00 -0.04 -0.24 12 6 -0.14 -0.03 0.12 -0.15 0.24 -0.02 -0.02 -0.03 -0.22 13 1 -0.19 -0.06 0.21 -0.21 0.32 -0.05 -0.00 0.01 -0.27 14 1 0.06 0.06 0.22 0.00 0.01 -0.05 0.04 -0.05 -0.20 15 1 0.16 0.13 0.00 0.38 -0.42 0.00 0.00 -0.00 -0.29 16 1 0.06 0.06 -0.22 0.00 0.01 0.05 -0.04 0.05 -0.20 17 1 -0.19 -0.06 -0.21 -0.21 0.32 0.05 0.00 -0.01 -0.27 18 8 0.40 -0.03 -0.09 -0.01 -0.11 -0.14 0.01 0.06 0.35 19 1 -0.05 0.09 -0.06 -0.08 0.01 -0.03 -0.12 0.03 0.08 20 8 0.40 -0.03 0.09 -0.01 -0.11 0.14 -0.01 -0.06 0.35 7 8 9 A B A Frequencies -- 290.8144 376.5847 407.8116 Red. masses -- 4.2691 5.7593 2.9994 Frc consts -- 0.2127 0.4812 0.2939 IR Inten -- 0.1902 0.0595 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.01 0.13 0.05 0.01 -0.00 -0.00 -0.00 2 6 0.32 -0.00 -0.01 -0.03 0.04 0.01 -0.00 0.00 -0.01 3 1 0.60 0.00 -0.01 -0.19 0.06 0.03 -0.00 0.00 -0.00 4 6 -0.32 0.00 -0.01 -0.03 0.04 -0.01 0.00 -0.00 -0.01 5 6 -0.13 0.00 -0.01 0.13 0.05 -0.01 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.32 -0.00 -0.00 -0.00 0.00 -0.01 7 6 0.00 0.00 0.01 -0.14 -0.19 -0.00 0.00 0.00 -0.01 8 6 -0.00 -0.00 0.02 -0.19 -0.12 -0.09 -0.15 0.16 -0.00 9 6 0.00 -0.01 0.02 -0.02 0.02 -0.12 0.14 -0.16 -0.00 10 6 -0.00 0.00 0.03 0.11 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.01 0.02 -0.02 0.02 0.12 -0.14 0.16 -0.00 12 6 0.00 0.00 0.02 -0.19 -0.12 0.09 0.15 -0.16 -0.00 13 1 0.00 -0.00 0.03 -0.23 -0.21 0.24 0.31 -0.34 0.00 14 1 -0.01 0.01 0.02 0.04 0.07 0.26 -0.31 0.32 -0.01 15 1 -0.00 0.00 0.03 0.26 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 -0.01 0.02 0.04 0.07 -0.26 0.31 -0.32 -0.01 17 1 -0.00 0.00 0.03 -0.23 -0.21 -0.24 -0.31 0.34 0.00 18 8 0.14 -0.00 -0.03 -0.03 0.08 0.10 -0.00 0.01 0.01 19 1 -0.60 -0.00 -0.01 -0.19 0.06 -0.03 0.00 -0.00 -0.00 20 8 -0.14 0.00 -0.03 -0.03 0.08 -0.10 0.00 -0.01 0.01 10 11 12 A B B Frequencies -- 462.5626 498.0494 585.1758 Red. masses -- 9.3236 3.4760 3.9733 Frc consts -- 1.1754 0.5080 0.8016 IR Inten -- 9.7487 6.1344 8.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.17 -0.05 -0.01 0.04 0.00 -0.13 0.08 2 6 -0.00 0.01 -0.31 0.01 0.03 0.04 -0.00 0.16 0.15 3 1 -0.01 0.01 -0.32 0.09 0.09 0.09 -0.00 0.43 0.37 4 6 0.00 -0.01 -0.31 0.01 0.03 -0.04 -0.00 0.16 -0.15 5 6 0.00 0.06 -0.17 -0.05 -0.01 -0.04 0.00 -0.13 -0.08 6 7 -0.00 -0.00 -0.21 -0.08 -0.04 0.00 -0.00 -0.11 -0.00 7 6 0.00 0.00 -0.11 0.24 -0.22 -0.00 -0.03 0.08 -0.00 8 6 -0.04 -0.07 0.07 0.02 0.02 -0.01 0.00 0.06 -0.00 9 6 -0.07 -0.03 0.11 -0.11 0.09 -0.00 0.03 -0.05 0.00 10 6 0.00 -0.00 0.22 0.13 -0.15 -0.00 -0.07 0.05 0.00 11 6 0.07 0.03 0.11 -0.11 0.09 0.00 0.03 -0.05 -0.00 12 6 0.04 0.07 0.07 0.02 0.02 0.01 0.00 0.06 0.00 13 1 -0.01 0.01 0.20 -0.19 0.27 -0.02 0.10 -0.01 -0.02 14 1 0.05 -0.03 0.02 -0.34 0.32 -0.01 0.12 -0.17 -0.03 15 1 0.00 -0.00 0.22 0.17 -0.19 -0.00 -0.05 0.03 0.00 16 1 -0.05 0.03 0.02 -0.34 0.32 0.01 0.12 -0.17 0.03 17 1 0.01 -0.01 0.20 -0.19 0.27 0.02 0.10 -0.01 0.02 18 8 -0.00 0.22 0.27 0.01 0.03 0.07 -0.00 -0.05 0.17 19 1 0.01 -0.01 -0.32 0.09 0.09 -0.09 -0.00 0.43 -0.37 20 8 0.00 -0.22 0.27 0.01 0.03 -0.07 -0.00 -0.05 -0.17 13 14 15 B A B Frequencies -- 614.4355 624.4384 627.5226 Red. masses -- 3.3473 9.5262 2.7731 Frc consts -- 0.7446 2.1885 0.6434 IR Inten -- 1.7357 13.4402 4.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.01 -0.01 -0.32 0.02 -0.14 0.01 -0.02 2 6 -0.02 0.01 0.01 0.00 -0.03 -0.02 -0.03 0.00 -0.02 3 1 0.56 0.03 0.03 0.01 0.23 0.20 0.60 -0.02 -0.04 4 6 -0.02 0.01 -0.01 -0.00 0.03 -0.02 -0.03 0.00 0.02 5 6 -0.15 -0.01 -0.01 0.01 0.32 0.02 -0.14 0.01 0.02 6 7 0.09 -0.01 -0.00 0.00 -0.00 0.19 0.15 -0.01 -0.00 7 6 -0.06 -0.04 0.00 -0.00 0.00 0.22 0.03 0.04 -0.00 8 6 -0.08 -0.08 0.13 0.10 0.09 0.02 0.04 0.06 -0.10 9 6 0.09 0.10 0.14 0.10 0.09 -0.01 -0.07 -0.07 -0.12 10 6 0.06 0.05 0.00 -0.00 -0.00 -0.20 -0.05 -0.02 0.00 11 6 0.09 0.10 -0.14 -0.10 -0.09 -0.01 -0.07 -0.07 0.12 12 6 -0.08 -0.08 -0.13 -0.10 -0.09 0.02 0.04 0.06 0.10 13 1 -0.09 -0.15 -0.05 -0.02 -0.04 -0.15 0.12 0.01 0.06 14 1 0.14 0.12 -0.06 -0.02 -0.03 0.16 -0.04 -0.15 0.06 15 1 -0.09 -0.14 0.00 0.00 -0.00 -0.20 0.13 0.06 0.00 16 1 0.14 0.12 0.06 0.02 0.03 0.16 -0.04 -0.15 -0.06 17 1 -0.09 -0.15 0.05 0.02 0.04 -0.15 0.12 0.01 -0.06 18 8 0.04 -0.01 0.01 -0.00 0.35 -0.11 0.04 0.00 -0.01 19 1 0.56 0.03 -0.03 -0.01 -0.23 0.20 0.60 -0.02 0.04 20 8 0.04 -0.01 -0.01 0.00 -0.35 -0.11 0.04 0.00 0.01 16 17 18 B B A Frequencies -- 681.5528 703.7860 717.5360 Red. masses -- 3.1385 4.5391 6.2930 Frc consts -- 0.8590 1.3246 1.9090 IR Inten -- 7.5224 88.9575 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.00 0.00 0.22 0.03 -0.13 0.05 2 6 0.00 0.08 -0.04 0.00 -0.21 0.19 -0.01 -0.02 0.19 3 1 -0.04 0.08 -0.04 0.01 -0.12 0.27 -0.03 0.08 0.28 4 6 0.00 0.08 0.04 0.00 -0.21 -0.19 0.01 0.02 0.19 5 6 0.01 -0.01 0.06 -0.00 0.00 -0.22 -0.03 0.13 0.05 6 7 -0.01 -0.01 -0.00 -0.00 0.05 0.00 0.00 -0.00 -0.01 7 6 -0.12 0.13 0.00 -0.04 0.06 -0.00 -0.00 0.00 -0.21 8 6 0.10 -0.09 -0.00 0.03 0.00 -0.00 -0.14 -0.14 -0.08 9 6 -0.13 0.14 -0.00 -0.06 0.05 -0.00 -0.16 -0.15 -0.08 10 6 0.10 -0.11 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.24 11 6 -0.13 0.14 0.00 -0.06 0.05 0.00 0.16 0.15 -0.08 12 6 0.10 -0.09 0.00 0.03 0.00 0.00 0.14 0.14 -0.08 13 1 0.36 -0.36 -0.00 0.26 -0.23 -0.01 0.07 0.07 0.11 14 1 0.04 -0.05 -0.01 0.16 -0.20 -0.01 0.05 0.04 -0.36 15 1 0.35 -0.37 -0.00 0.27 -0.28 0.00 0.00 -0.00 0.24 16 1 0.04 -0.05 0.01 0.16 -0.20 0.01 -0.05 -0.04 -0.36 17 1 0.36 -0.36 0.00 0.26 -0.23 0.01 -0.07 -0.07 0.11 18 8 -0.00 -0.05 0.02 -0.00 0.12 -0.02 0.01 0.13 -0.08 19 1 -0.04 0.08 0.04 0.01 -0.12 -0.27 0.03 -0.08 0.28 20 8 -0.00 -0.05 -0.02 -0.00 0.12 0.02 -0.01 -0.13 -0.08 19 20 21 B A A Frequencies -- 749.5852 774.2420 817.9577 Red. masses -- 1.6895 8.3657 1.2518 Frc consts -- 0.5593 2.9546 0.4934 IR Inten -- 25.0894 1.4528 0.2426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.51 0.01 -0.01 -0.01 -0.00 -0.00 2 6 -0.01 -0.02 0.04 -0.22 0.00 -0.02 0.00 -0.00 -0.00 3 1 0.08 0.02 0.07 -0.41 -0.00 -0.02 0.01 0.00 -0.00 4 6 -0.01 -0.02 -0.04 0.22 -0.00 -0.02 -0.00 0.00 -0.00 5 6 0.01 -0.02 -0.03 -0.51 -0.01 -0.01 0.01 0.00 -0.00 6 7 0.03 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 7 6 -0.12 0.13 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 8 6 0.06 -0.05 -0.01 0.01 0.02 0.01 -0.06 0.06 0.00 9 6 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.04 0.04 0.00 10 6 0.07 -0.07 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 11 6 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.04 -0.04 0.00 12 6 0.06 -0.05 0.01 -0.01 -0.02 0.01 0.06 -0.06 0.00 13 1 -0.15 0.17 0.01 -0.04 0.02 0.01 -0.38 0.41 -0.00 14 1 -0.34 0.35 0.01 -0.02 0.02 0.03 -0.29 0.30 -0.00 15 1 -0.39 0.43 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 16 1 -0.34 0.35 -0.01 0.02 -0.02 0.03 0.29 -0.30 -0.00 17 1 -0.15 0.17 -0.01 0.04 -0.02 0.01 0.38 -0.41 -0.00 18 8 -0.00 0.00 -0.00 0.13 -0.01 0.01 -0.00 0.00 -0.00 19 1 0.08 0.02 -0.07 0.41 0.00 -0.02 -0.01 -0.00 -0.00 20 8 -0.00 0.00 0.00 -0.13 0.01 0.01 0.00 -0.00 -0.00 22 23 24 B B A Frequencies -- 827.8891 882.1140 927.6373 Red. masses -- 2.2658 1.3466 1.3464 Frc consts -- 0.9150 0.6174 0.6826 IR Inten -- 57.0379 2.9751 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 2 6 -0.13 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 3 1 0.66 0.00 -0.01 -0.03 0.02 0.02 -0.01 -0.00 0.00 4 6 -0.13 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 5 6 0.18 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 6 7 -0.09 0.00 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.06 -0.07 0.00 0.05 -0.05 0.00 9 6 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.07 0.07 -0.00 10 6 -0.01 0.01 -0.00 -0.06 0.07 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.07 -0.07 -0.00 12 6 0.00 -0.00 -0.00 0.06 -0.07 -0.00 -0.05 0.05 0.00 13 1 -0.02 0.03 -0.01 -0.40 0.42 0.00 0.27 -0.30 0.00 14 1 0.04 -0.04 -0.01 0.11 -0.11 0.01 -0.39 0.41 0.00 15 1 0.06 -0.08 -0.00 0.36 -0.36 -0.00 -0.00 0.00 -0.00 16 1 0.04 -0.04 0.01 0.11 -0.11 -0.01 0.39 -0.41 0.00 17 1 -0.02 0.03 0.01 -0.40 0.42 -0.00 -0.27 0.30 0.00 18 8 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 19 1 0.66 0.00 0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 20 8 -0.04 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 25 26 27 A B A Frequencies -- 936.9697 938.4855 962.8354 Red. masses -- 1.2768 1.2005 6.9789 Frc consts -- 0.6604 0.6230 3.8119 IR Inten -- 0.0643 0.0177 10.3939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.15 2 6 -0.11 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.29 3 1 0.70 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.32 -0.07 4 6 0.11 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.29 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.15 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.32 7 6 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.24 8 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.08 -0.08 -0.00 9 6 -0.00 0.00 -0.00 -0.05 0.05 -0.00 -0.14 -0.13 -0.14 10 6 0.00 -0.00 -0.00 0.06 -0.06 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.05 0.05 0.00 0.14 0.13 -0.14 12 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.08 0.08 -0.00 13 1 0.01 -0.01 0.00 -0.13 0.14 -0.00 0.15 0.09 -0.07 14 1 -0.01 0.01 -0.00 0.35 -0.37 0.00 0.09 0.09 -0.29 15 1 -0.00 0.00 -0.00 -0.43 0.45 -0.00 -0.00 0.00 -0.01 16 1 0.01 -0.01 -0.00 0.35 -0.37 -0.00 -0.09 -0.09 -0.29 17 1 -0.01 0.01 0.00 -0.13 0.14 0.00 -0.15 -0.09 -0.07 18 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 19 1 -0.70 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.32 -0.07 20 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 0.01 28 29 30 A B A Frequencies -- 1016.6686 1039.3370 1042.9095 Red. masses -- 6.1123 3.8512 2.1168 Frc consts -- 3.7223 2.4511 1.3565 IR Inten -- 1.1850 8.5701 1.6123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.00 0.01 -0.16 0.00 -0.00 0.02 2 6 -0.00 0.01 -0.03 0.00 -0.05 0.13 -0.00 0.01 -0.03 3 1 0.01 0.08 0.02 0.00 0.34 0.46 -0.00 0.12 0.06 4 6 0.00 -0.01 -0.03 0.00 -0.05 -0.13 0.00 -0.01 -0.03 5 6 -0.00 0.01 0.03 -0.00 0.01 0.16 -0.00 0.00 0.02 6 7 0.00 -0.00 0.03 0.00 0.31 0.00 -0.00 0.00 0.02 7 6 -0.00 0.00 0.04 0.09 -0.02 0.00 0.00 -0.00 -0.01 8 6 0.23 0.22 -0.20 -0.05 -0.02 0.03 -0.07 -0.07 -0.03 9 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 0.13 0.12 0.02 10 6 0.00 -0.00 0.41 0.03 0.02 -0.00 0.00 0.00 0.11 11 6 0.02 0.02 -0.03 -0.02 -0.02 0.04 -0.13 -0.12 0.02 12 6 -0.23 -0.22 -0.20 -0.05 -0.02 -0.03 0.07 0.07 -0.03 13 1 -0.25 -0.21 -0.23 0.05 -0.09 -0.08 0.22 0.18 -0.34 14 1 -0.02 -0.02 -0.10 0.02 0.00 0.13 -0.27 -0.26 -0.30 15 1 -0.00 0.00 0.43 0.15 0.16 -0.00 0.00 0.00 0.12 16 1 0.02 0.02 -0.10 0.02 0.00 -0.13 0.27 0.26 -0.30 17 1 0.25 0.21 -0.23 0.05 -0.09 0.08 -0.22 -0.18 -0.34 18 8 0.00 -0.01 0.00 0.00 -0.10 -0.03 -0.00 -0.01 0.00 19 1 -0.01 -0.08 0.02 0.00 0.34 -0.46 0.00 -0.12 0.06 20 8 -0.00 0.01 0.00 0.00 -0.10 0.03 0.00 0.01 0.00 31 32 33 A B B Frequencies -- 1078.4951 1099.2968 1165.3274 Red. masses -- 1.1745 1.6236 4.8332 Frc consts -- 0.8049 1.1560 3.8671 IR Inten -- 7.8268 4.0436 142.3364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.14 0.21 2 6 -0.00 0.04 -0.02 0.00 -0.02 0.03 0.00 0.08 -0.10 3 1 0.00 0.56 0.39 -0.00 0.08 0.11 -0.00 -0.25 -0.38 4 6 0.00 -0.04 -0.02 0.00 -0.02 -0.03 0.00 0.08 0.10 5 6 0.00 0.00 0.02 0.00 0.02 0.05 -0.00 -0.14 -0.21 6 7 -0.00 -0.00 -0.05 0.01 0.01 0.00 0.01 0.37 -0.00 7 6 0.00 -0.00 -0.06 -0.03 -0.04 -0.00 0.06 -0.01 0.00 8 6 0.01 0.01 0.01 0.03 0.03 -0.10 -0.02 -0.00 -0.03 9 6 0.00 0.00 0.02 0.04 0.04 0.05 0.00 0.01 0.00 10 6 -0.00 -0.00 -0.03 -0.07 -0.06 -0.00 -0.01 -0.02 0.00 11 6 -0.00 -0.00 0.02 0.04 0.04 -0.05 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.01 0.03 0.03 0.10 -0.02 -0.00 0.03 13 1 -0.05 -0.04 0.09 -0.12 -0.10 0.46 -0.09 -0.16 0.31 14 1 0.02 0.02 0.09 -0.04 -0.04 -0.26 -0.03 -0.03 -0.09 15 1 -0.00 -0.00 -0.03 -0.39 -0.37 -0.00 -0.05 -0.05 0.00 16 1 -0.02 -0.02 0.09 -0.04 -0.04 0.26 -0.03 -0.03 0.09 17 1 0.05 0.04 0.09 -0.12 -0.10 -0.46 -0.09 -0.16 -0.31 18 8 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.08 0.03 19 1 -0.00 -0.56 0.39 -0.00 0.08 -0.11 -0.00 -0.25 0.38 20 8 0.00 0.02 0.01 0.00 -0.00 0.01 0.00 -0.08 -0.03 34 35 36 B A A Frequencies -- 1183.1718 1198.1187 1230.3724 Red. masses -- 1.0783 1.1519 3.9049 Frc consts -- 0.8893 0.9742 3.4829 IR Inten -- 0.5540 0.5811 23.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.22 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.10 3 1 -0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 0.23 0.28 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 0.10 5 6 0.00 0.00 0.01 0.00 0.01 0.02 -0.00 -0.06 -0.22 6 7 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 7 6 -0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.30 8 6 -0.00 -0.00 0.01 0.02 0.02 0.04 0.01 0.01 0.07 9 6 -0.01 -0.01 0.03 0.03 0.03 -0.04 -0.04 -0.04 -0.09 10 6 0.04 0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 11 6 -0.01 -0.01 -0.03 -0.03 -0.03 -0.04 0.04 0.04 -0.09 12 6 -0.00 -0.00 -0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.07 13 1 -0.07 -0.06 0.15 -0.20 -0.18 0.46 0.08 0.07 -0.13 14 1 -0.17 -0.17 -0.42 -0.17 -0.17 -0.39 -0.10 -0.09 -0.44 15 1 0.49 0.47 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 16 1 -0.17 -0.17 0.42 0.17 0.17 -0.39 0.10 0.09 -0.44 17 1 -0.07 -0.06 -0.15 0.20 0.18 0.46 -0.08 -0.07 -0.13 18 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 19 1 -0.00 0.01 -0.01 -0.00 0.03 -0.04 -0.00 -0.23 0.28 20 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 37 38 39 B B A Frequencies -- 1334.6100 1347.2119 1420.6590 Red. masses -- 1.8301 1.3484 6.0531 Frc consts -- 1.9205 1.4419 7.1979 IR Inten -- 0.0348 0.0643 324.7914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.11 -0.25 2 6 0.00 0.07 0.17 0.00 -0.01 -0.01 0.00 0.00 0.03 3 1 -0.00 -0.58 -0.35 0.00 0.03 0.03 0.00 0.08 0.10 4 6 0.00 0.07 -0.17 0.00 -0.01 0.01 -0.00 -0.00 0.03 5 6 0.00 0.03 0.05 0.00 -0.00 0.00 0.00 -0.11 -0.25 6 7 -0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.45 7 6 0.01 0.01 -0.00 0.08 0.09 -0.00 -0.00 -0.00 -0.17 8 6 -0.00 -0.00 0.00 0.01 0.00 0.06 -0.04 -0.04 -0.09 9 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.06 0.05 -0.01 10 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 0.04 11 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 -0.06 -0.05 -0.01 12 6 -0.00 -0.00 -0.00 0.01 0.00 -0.06 0.04 0.04 -0.09 13 1 -0.02 -0.02 0.04 -0.22 -0.20 0.46 -0.13 -0.15 0.33 14 1 0.01 0.01 0.02 0.13 0.12 0.35 0.08 0.07 0.34 15 1 0.01 0.01 -0.00 0.20 0.19 -0.00 0.00 0.00 0.06 16 1 0.01 0.01 -0.02 0.13 0.12 -0.35 -0.08 -0.07 0.34 17 1 -0.02 -0.02 -0.04 -0.22 -0.20 -0.46 0.13 0.15 0.33 18 8 0.00 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.03 19 1 -0.00 -0.58 0.35 0.00 0.03 -0.03 -0.00 -0.08 0.10 20 8 0.00 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.03 0.03 40 41 42 B B A Frequencies -- 1453.4290 1480.4005 1529.0092 Red. masses -- 8.3462 2.2773 2.5056 Frc consts -- 10.3879 2.9406 3.4514 IR Inten -- 0.1898 5.1513 116.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 3 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.02 0.02 6 7 -0.01 -0.04 0.00 0.01 0.04 0.00 -0.00 -0.00 -0.10 7 6 0.27 0.28 -0.00 -0.09 -0.09 -0.00 0.00 0.00 0.18 8 6 -0.13 -0.13 -0.26 0.03 0.03 -0.12 -0.07 -0.07 -0.06 9 6 -0.12 -0.12 0.23 -0.00 0.00 0.16 0.08 0.07 -0.12 10 6 0.28 0.27 0.00 -0.08 -0.08 0.00 0.00 0.00 0.11 11 6 -0.12 -0.12 -0.23 -0.00 0.00 -0.16 -0.08 -0.07 -0.12 12 6 -0.13 -0.13 0.26 0.03 0.03 0.12 0.07 0.07 -0.06 13 1 0.01 0.04 -0.13 0.16 0.15 -0.15 -0.11 -0.10 0.40 14 1 -0.02 -0.03 0.03 0.21 0.19 0.30 0.15 0.14 0.44 15 1 -0.39 -0.37 0.00 0.46 0.44 0.00 -0.00 -0.00 0.13 16 1 -0.02 -0.03 -0.03 0.21 0.19 -0.30 -0.15 -0.14 0.44 17 1 0.01 0.04 0.13 0.16 0.15 0.15 0.11 0.10 0.40 18 8 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 19 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 20 8 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 43 44 45 A B A Frequencies -- 1608.8923 1622.4296 1632.9010 Red. masses -- 6.6018 5.9201 5.5293 Frc consts -- 10.0685 9.1815 8.6865 IR Inten -- 4.4148 2.0750 32.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 0.00 0.02 0.01 -0.00 0.02 0.02 2 6 -0.00 0.50 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.01 3 1 0.00 -0.03 -0.50 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 4 6 0.00 -0.50 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 5 6 0.00 -0.02 0.03 0.00 0.02 -0.01 0.00 -0.02 0.02 6 7 0.00 0.00 0.02 0.01 0.03 -0.00 0.00 0.00 0.04 7 6 -0.00 -0.00 -0.01 -0.24 -0.24 0.00 -0.00 -0.00 -0.22 8 6 -0.00 0.00 -0.01 0.15 0.14 0.10 0.06 0.06 0.29 9 6 -0.00 -0.00 0.01 -0.15 -0.14 0.07 0.05 0.05 -0.27 10 6 0.00 0.00 -0.01 0.26 0.25 -0.00 0.00 0.00 0.14 11 6 0.00 0.00 0.01 -0.15 -0.14 -0.07 -0.05 -0.05 -0.27 12 6 0.00 -0.00 -0.01 0.15 0.14 -0.10 -0.06 -0.06 0.29 13 1 -0.00 -0.00 -0.00 0.00 -0.01 0.30 0.20 0.19 -0.31 14 1 -0.01 -0.01 -0.01 -0.03 -0.03 0.27 0.17 0.16 0.23 15 1 -0.00 -0.00 -0.01 -0.35 -0.33 -0.00 -0.00 -0.00 0.16 16 1 0.01 0.01 -0.01 -0.03 -0.03 -0.27 -0.17 -0.16 0.23 17 1 0.00 0.00 -0.00 0.00 -0.01 -0.30 -0.20 -0.19 -0.31 18 8 -0.00 0.05 -0.03 0.00 -0.02 0.01 -0.00 0.02 -0.01 19 1 -0.00 0.03 -0.50 -0.00 -0.00 0.00 0.00 -0.00 -0.01 20 8 0.00 -0.05 -0.03 0.00 -0.02 -0.01 0.00 -0.02 -0.01 46 47 48 B A A Frequencies -- 1745.1223 1791.3722 3192.6790 Red. masses -- 12.2371 12.1321 1.0867 Frc consts -- 21.9573 22.9381 6.5264 IR Inten -- 512.2350 0.0135 0.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.52 0.23 0.00 0.55 0.20 0.00 0.00 -0.00 2 6 -0.00 -0.06 -0.03 0.00 -0.07 -0.03 -0.00 0.00 0.00 3 1 0.00 0.14 0.11 0.00 0.14 0.12 -0.00 -0.00 0.00 4 6 -0.00 -0.06 0.03 -0.00 0.07 -0.03 0.00 -0.00 0.00 5 6 0.00 0.52 -0.23 -0.00 -0.55 0.20 -0.00 -0.00 -0.00 6 7 -0.01 -0.07 0.00 0.00 0.00 -0.06 0.00 -0.00 -0.00 7 6 0.03 0.06 -0.00 0.00 -0.00 0.06 0.00 0.00 0.00 8 6 -0.01 -0.02 0.01 -0.00 -0.01 -0.03 -0.01 -0.01 0.01 9 6 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.03 0.03 0.02 10 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 11 6 0.01 0.01 0.01 0.00 0.01 0.01 -0.03 -0.03 0.02 12 6 -0.01 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.01 0.01 13 1 -0.05 -0.01 0.03 -0.00 -0.03 0.02 -0.10 -0.09 -0.08 14 1 -0.01 -0.00 -0.02 -0.01 -0.01 -0.02 0.33 0.31 -0.26 15 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.64 16 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.33 -0.31 -0.26 17 1 -0.05 -0.01 -0.03 0.00 0.03 0.02 0.10 0.09 -0.08 18 8 0.00 -0.34 0.13 -0.00 0.32 -0.11 -0.00 0.00 0.00 19 1 0.00 0.14 -0.11 -0.00 -0.14 0.12 0.00 0.00 0.00 20 8 0.00 -0.34 -0.13 0.00 -0.32 -0.11 0.00 -0.00 0.00 49 50 51 B A B Frequencies -- 3202.6300 3213.3476 3223.8598 Red. masses -- 1.0904 1.0945 1.0948 Frc consts -- 6.5893 6.6585 6.7039 IR Inten -- 6.5567 11.7186 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.04 -0.03 0.03 9 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 11 6 -0.04 -0.03 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.01 12 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.04 -0.03 -0.03 13 1 -0.15 -0.14 -0.12 0.22 0.20 0.17 0.42 0.39 0.34 14 1 0.42 0.40 -0.33 -0.22 -0.21 0.17 0.15 0.14 -0.12 15 1 -0.00 -0.00 0.00 0.00 0.00 0.72 -0.00 -0.00 -0.00 16 1 0.42 0.40 0.33 0.22 0.21 0.17 0.15 0.14 0.12 17 1 -0.15 -0.14 0.12 -0.22 -0.20 0.17 0.42 0.39 -0.34 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 53 54 A B A Frequencies -- 3225.4601 3246.9503 3267.3446 Red. masses -- 1.0975 1.0897 1.1084 Frc consts -- 6.7270 6.7686 6.9720 IR Inten -- 0.5545 0.3383 0.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.00 0.05 -0.05 3 1 -0.00 -0.00 0.00 0.00 -0.44 0.55 0.00 -0.45 0.54 4 6 -0.00 -0.00 -0.00 -0.00 0.04 0.05 0.00 -0.05 -0.05 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.03 0.03 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.37 0.35 0.30 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.21 0.20 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.25 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.21 -0.20 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.37 -0.35 0.30 0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.00 -0.44 -0.55 -0.00 0.45 0.54 20 8 -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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 173.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1087.538432 2880.707790 3696.538323 X -0.000000 0.198635 0.980073 Y -0.000000 0.980073 -0.198635 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07964 0.03007 0.02343 Rotational constants (GHZ): 1.65947 0.62649 0.48822 Zero-point vibrational energy 388322.7 (Joules/Mol) 92.81136 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.17 108.81 150.10 212.57 375.21 (Kelvin) 405.42 418.42 541.82 586.75 665.52 716.58 841.94 884.04 898.43 902.87 980.60 1012.59 1032.37 1078.49 1113.96 1176.86 1191.15 1269.17 1334.66 1348.09 1350.27 1385.31 1462.76 1495.37 1500.51 1551.71 1581.64 1676.65 1702.32 1723.83 1770.23 1920.21 1938.34 2044.01 2091.16 2129.97 2199.90 2314.84 2334.31 2349.38 2510.84 2577.39 4593.55 4607.87 4623.29 4638.42 4640.72 4671.64 4700.98 Zero-point correction= 0.147904 (Hartree/Particle) Thermal correction to Energy= 0.157972 Thermal correction to Enthalpy= 0.158917 Thermal correction to Gibbs Free Energy= 0.112137 Sum of electronic and zero-point Energies= -588.970737 Sum of electronic and thermal Energies= -588.960669 Sum of electronic and thermal Enthalpies= -588.959725 Sum of electronic and thermal Free Energies= -589.006505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.129 39.169 98.457 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.353 Rotational 0.889 2.981 29.450 Vibrational 97.352 33.207 27.654 Vibration 1 0.596 1.977 4.731 Vibration 2 0.599 1.965 4.001 Vibration 3 0.605 1.946 3.372 Vibration 4 0.617 1.905 2.701 Vibration 5 0.669 1.744 1.657 Vibration 6 0.681 1.707 1.523 Vibration 7 0.687 1.691 1.469 Vibration 8 0.747 1.520 1.053 Vibration 9 0.772 1.453 0.934 Vibration 10 0.820 1.333 0.759 Vibration 11 0.854 1.254 0.663 Vibration 12 0.942 1.063 0.476 Vibration 13 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.263498D-51 -51.579222 -118.765548 Total V=0 0.283127D+17 16.451982 37.882089 Vib (Bot) 0.483493D-65 -65.315610 -150.394750 Vib (Bot) 1 0.395588D+01 0.597243 1.375203 Vib (Bot) 2 0.272505D+01 0.435374 1.002485 Vib (Bot) 3 0.196548D+01 0.293468 0.675736 Vib (Bot) 4 0.137335D+01 0.137782 0.317256 Vib (Bot) 5 0.744511D+00 -0.128129 -0.295027 Vib (Bot) 6 0.681669D+00 -0.166426 -0.383210 Vib (Bot) 7 0.657285D+00 -0.182246 -0.419637 Vib (Bot) 8 0.481262D+00 -0.317619 -0.731344 Vib (Bot) 9 0.434542D+00 -0.361969 -0.833463 Vib (Bot) 10 0.366927D+00 -0.435420 -1.002592 Vib (Bot) 11 0.330564D+00 -0.480745 -1.106955 Vib (Bot) 12 0.259052D+00 -0.586612 -1.350725 Vib (Bot) 13 0.239404D+00 -0.620868 -1.429602 Vib (V=0) 0.519511D+03 2.715594 6.252887 Vib (V=0) 1 0.448735D+01 0.651990 1.501263 Vib (V=0) 2 0.327054D+01 0.514619 1.184954 Vib (V=0) 3 0.252808D+01 0.402791 0.927460 Vib (V=0) 4 0.196154D+01 0.292597 0.673730 Vib (V=0) 5 0.139683D+01 0.145142 0.334203 Vib (V=0) 6 0.134538D+01 0.128846 0.296679 Vib (V=0) 7 0.132585D+01 0.122494 0.282052 Vib (V=0) 8 0.119398D+01 0.076998 0.177295 Vib (V=0) 9 0.116244D+01 0.065370 0.150521 Vib (V=0) 10 0.112019D+01 0.049292 0.113498 Vib (V=0) 11 0.109939D+01 0.041153 0.094759 Vib (V=0) 12 0.106312D+01 0.026584 0.061211 Vib (V=0) 13 0.105436D+01 0.022989 0.052933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.894752D+08 7.951703 18.309472 Rotational 0.609095D+06 5.784685 13.319730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009539 0.000000366 0.000005467 2 6 -0.000003039 -0.000000649 0.000003065 3 1 0.000001270 -0.000000285 -0.000002760 4 6 0.000004281 0.000000643 0.000000553 5 6 0.000010885 -0.000000371 -0.000001547 6 7 0.000001462 -0.000000006 0.000004257 7 6 0.000005547 -0.000000023 0.000016156 8 6 -0.000013083 0.000018897 0.000007580 9 6 0.000006224 -0.000015041 -0.000034003 10 6 0.000010442 -0.000000043 0.000030413 11 6 -0.000025786 0.000015121 -0.000022969 12 6 0.000014963 -0.000018905 -0.000002103 13 1 0.000001095 0.000000426 -0.000000462 14 1 -0.000000326 0.000000767 -0.000000090 15 1 0.000000290 -0.000000001 0.000000844 16 1 0.000000201 -0.000000766 -0.000000273 17 1 -0.000001149 -0.000000426 0.000000307 18 8 -0.000007118 0.000000533 0.000000748 19 1 -0.000002697 0.000000291 -0.000001397 20 8 0.000006075 -0.000000529 -0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034003 RMS 0.000009804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016400 RMS 0.000004853 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. ITU= 0 Eigenvalues --- 0.00433 0.00572 0.01227 0.01312 0.01554 Eigenvalues --- 0.01566 0.01611 0.01680 0.01789 0.02144 Eigenvalues --- 0.02163 0.02322 0.02568 0.02657 0.02667 Eigenvalues --- 0.04639 0.05089 0.09021 0.10067 0.10903 Eigenvalues --- 0.11213 0.11472 0.12201 0.12544 0.15326 Eigenvalues --- 0.17386 0.18613 0.19188 0.19469 0.20580 Eigenvalues --- 0.22183 0.22422 0.22936 0.24877 0.31845 Eigenvalues --- 0.31971 0.32732 0.33914 0.36026 0.36100 Eigenvalues --- 0.36331 0.36536 0.36715 0.37259 0.37401 Eigenvalues --- 0.37846 0.40524 0.43407 0.46107 0.46183 Eigenvalues --- 0.50193 0.54179 0.80953 0.81641 Angle between quadratic step and forces= 63.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015336 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82895 -0.00000 0.00000 -0.00000 -0.00000 2.82895 R2 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65661 R3 2.29239 0.00001 0.00000 0.00001 0.00001 2.29240 R4 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R5 2.52992 -0.00000 0.00000 -0.00001 -0.00001 2.52991 R6 2.82895 -0.00000 0.00000 -0.00000 -0.00000 2.82895 R7 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R8 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65661 R9 2.29239 0.00001 0.00000 0.00001 0.00001 2.29240 R10 2.68070 0.00000 0.00000 0.00000 0.00000 2.68070 R11 2.63879 -0.00000 0.00000 -0.00000 -0.00000 2.63878 R12 2.63879 -0.00000 0.00000 -0.00000 -0.00000 2.63878 R13 2.63392 0.00001 0.00000 0.00003 0.00003 2.63395 R14 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 R15 2.63782 -0.00000 0.00000 -0.00001 -0.00001 2.63781 R16 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R17 2.63782 -0.00000 0.00000 -0.00001 -0.00001 2.63781 R18 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05063 R19 2.63392 0.00001 0.00000 0.00003 0.00003 2.63395 R20 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R21 2.04845 -0.00000 0.00000 0.00000 0.00000 2.04845 A1 1.85242 0.00000 0.00000 0.00001 0.00001 1.85243 A2 2.22899 -0.00000 0.00000 -0.00002 -0.00002 2.22897 A3 2.20178 -0.00000 0.00000 0.00001 0.00001 2.20179 A4 2.12710 -0.00000 0.00000 -0.00004 -0.00004 2.12706 A5 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A6 2.25687 0.00000 0.00000 0.00004 0.00004 2.25691 A7 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A8 2.25687 0.00000 0.00000 0.00004 0.00004 2.25691 A9 2.12710 -0.00000 0.00000 -0.00004 -0.00004 2.12706 A10 1.85242 0.00000 0.00000 0.00001 0.00001 1.85243 A11 2.22899 -0.00000 0.00000 -0.00002 -0.00002 2.22897 A12 2.20178 -0.00000 0.00000 0.00001 0.00001 2.20179 A13 1.92152 -0.00000 0.00000 -0.00002 -0.00002 1.92150 A14 2.18083 0.00000 0.00000 0.00001 0.00001 2.18084 A15 2.18083 0.00000 0.00000 0.00001 0.00001 2.18084 A16 2.08719 0.00001 0.00000 0.00003 0.00003 2.08721 A17 2.08719 0.00001 0.00000 0.00003 0.00003 2.08721 A18 2.10881 -0.00001 0.00000 -0.00006 -0.00006 2.10876 A19 2.08235 0.00001 0.00000 0.00006 0.00006 2.08241 A20 2.09225 -0.00001 0.00000 -0.00002 -0.00002 2.09223 A21 2.10855 -0.00001 0.00000 -0.00004 -0.00004 2.10851 A22 2.10095 -0.00002 0.00000 -0.00008 -0.00008 2.10088 A23 2.08510 0.00001 0.00000 0.00003 0.00003 2.08513 A24 2.09711 0.00001 0.00000 0.00004 0.00004 2.09716 A25 2.09082 0.00002 0.00000 0.00008 0.00008 2.09091 A26 2.09618 -0.00001 0.00000 -0.00004 -0.00004 2.09614 A27 2.09618 -0.00001 0.00000 -0.00004 -0.00004 2.09614 A28 2.10095 -0.00002 0.00000 -0.00008 -0.00008 2.10088 A29 2.09711 0.00001 0.00000 0.00004 0.00004 2.09716 A30 2.08510 0.00001 0.00000 0.00003 0.00003 2.08513 A31 2.08235 0.00001 0.00000 0.00006 0.00006 2.08241 A32 2.09225 -0.00001 0.00000 -0.00002 -0.00002 2.09223 A33 2.10855 -0.00001 0.00000 -0.00004 -0.00004 2.10851 D1 -3.13920 -0.00000 0.00000 -0.00001 -0.00001 -3.13921 D2 0.00111 -0.00000 0.00000 -0.00002 -0.00002 0.00110 D3 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D4 3.14068 0.00000 0.00000 -0.00002 -0.00002 3.14066 D5 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D6 3.14121 0.00000 0.00000 0.00001 0.00001 3.14121 D7 -3.13999 -0.00000 0.00000 0.00001 0.00001 -3.13999 D8 0.00160 -0.00000 0.00000 0.00001 0.00001 0.00160 D9 -0.00135 0.00000 0.00000 0.00002 0.00002 -0.00133 D10 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D11 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D12 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D13 0.00111 -0.00000 0.00000 -0.00002 -0.00002 0.00110 D14 3.14068 0.00000 0.00000 -0.00002 -0.00002 3.14066 D15 -3.13920 -0.00000 0.00000 -0.00001 -0.00001 -3.13921 D16 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D17 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D18 3.14121 0.00000 0.00000 0.00001 0.00001 3.14121 D19 -3.13999 -0.00000 0.00000 0.00001 0.00001 -3.13999 D20 0.00160 -0.00000 0.00000 0.00001 0.00001 0.00160 D21 0.81671 -0.00000 0.00000 -0.00025 -0.00025 0.81646 D22 -2.32488 -0.00000 0.00000 -0.00025 -0.00025 -2.32513 D23 -2.32488 -0.00000 0.00000 -0.00025 -0.00025 -2.32513 D24 0.81671 -0.00000 0.00000 -0.00025 -0.00025 0.81646 D25 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D26 -0.00168 0.00000 0.00000 0.00003 0.00003 -0.00165 D27 0.00671 0.00000 0.00000 0.00001 0.00001 0.00671 D28 3.13991 0.00000 0.00000 0.00003 0.00003 3.13995 D29 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D30 -0.00168 0.00000 0.00000 0.00003 0.00003 -0.00165 D31 0.00671 0.00000 0.00000 0.00001 0.00001 0.00671 D32 3.13991 0.00000 0.00000 0.00003 0.00003 3.13995 D33 -0.01348 -0.00000 0.00000 -0.00002 -0.00002 -0.01349 D34 3.13503 0.00000 0.00000 0.00000 0.00000 3.13503 D35 3.13658 -0.00000 0.00000 -0.00004 -0.00004 3.13654 D36 0.00190 -0.00000 0.00000 -0.00002 -0.00002 0.00188 D37 0.00681 0.00000 0.00000 0.00001 0.00001 0.00682 D38 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D39 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D40 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D41 0.00681 0.00000 0.00000 0.00001 0.00001 0.00682 D42 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D43 -3.13478 0.00000 0.00000 0.00001 0.00001 -3.13477 D44 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 D45 -0.01348 -0.00000 0.00000 -0.00002 -0.00002 -0.01349 D46 3.13658 -0.00000 0.00000 -0.00004 -0.00004 3.13654 D47 3.13503 0.00000 0.00000 0.00000 0.00000 3.13503 D48 0.00190 -0.00000 0.00000 -0.00002 -0.00002 0.00188 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-6.189231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4058 -DE/DX = 0.0 ! ! R3 R(1,20) 1.2131 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3388 -DE/DX = 0.0 ! ! R6 R(4,5) 1.497 -DE/DX = 0.0 ! ! R7 R(4,19) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4058 -DE/DX = 0.0 ! ! R9 R(5,18) 1.2131 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4186 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3964 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3938 -DE/DX = 0.0 ! ! R14 R(8,17) 1.084 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3959 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0852 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0851 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3938 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0852 -DE/DX = 0.0 ! ! R21 R(12,13) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.1357 -DE/DX = 0.0 ! ! A2 A(2,1,20) 127.7116 -DE/DX = 0.0 ! ! A3 A(6,1,20) 126.1526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8738 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.8169 -DE/DX = 0.0 ! ! A6 A(3,2,4) 129.3092 -DE/DX = 0.0 ! ! A7 A(2,4,5) 108.8169 -DE/DX = 0.0 ! ! A8 A(2,4,19) 129.3092 -DE/DX = 0.0 ! ! A9 A(5,4,19) 121.8738 -DE/DX = 0.0 ! ! A10 A(4,5,6) 106.1357 -DE/DX = 0.0 ! ! A11 A(4,5,18) 127.7116 -DE/DX = 0.0 ! ! A12 A(6,5,18) 126.1526 -DE/DX = 0.0 ! ! A13 A(1,6,5) 110.0948 -DE/DX = 0.0 ! ! A14 A(1,6,7) 124.9526 -DE/DX = 0.0 ! ! A15 A(5,6,7) 124.9526 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.5869 -DE/DX = 0.0 ! ! A17 A(6,7,12) 119.5869 -DE/DX = 0.0 ! ! A18 A(8,7,12) 120.8262 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.31 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.8771 -DE/DX = 0.0 ! ! A21 A(9,8,17) 120.8111 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.3757 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.4673 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1558 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.7954 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.1023 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.1023 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.3757 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1558 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.4673 -DE/DX = 0.0 ! ! A31 A(7,12,11) 119.31 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.8771 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.8111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.863 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.0636 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 0.021 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) 179.9476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0221 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9779 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) -179.9084 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) 0.0916 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -0.0773 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) 179.8421 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 179.8421 -DE/DX = 0.0 ! ! D12 D(3,2,4,19) -0.2384 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 0.0636 -DE/DX = 0.0 ! ! D14 D(2,4,5,18) 179.9476 -DE/DX = 0.0 ! ! D15 D(19,4,5,6) -179.863 -DE/DX = 0.0 ! ! D16 D(19,4,5,18) 0.021 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0221 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.9779 -DE/DX = 0.0 ! ! D19 D(18,5,6,1) -179.9084 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 0.0916 -DE/DX = 0.0 ! ! D21 D(1,6,7,8) 46.7943 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -133.2057 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -133.2057 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 46.7943 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -179.6158 -DE/DX = 0.0 ! ! D26 D(6,7,8,17) -0.0961 -DE/DX = 0.0 ! ! D27 D(12,7,8,9) 0.3842 -DE/DX = 0.0 ! ! D28 D(12,7,8,17) 179.9039 -DE/DX = 0.0 ! ! D29 D(6,7,12,11) -179.6158 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) -0.0961 -DE/DX = 0.0 ! ! D31 D(8,7,12,11) 0.3842 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 179.9039 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.7721 -DE/DX = 0.0 ! ! D34 D(7,8,9,16) 179.6238 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.7128 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.1087 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.3904 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.6096 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.9917 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.0083 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3904 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) 179.9917 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.6096 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) -0.0083 -DE/DX = 0.0 ! ! D45 D(10,11,12,7) -0.7721 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) 179.7128 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) 179.6238 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.1087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.462821D+00 0.117637D+01 0.392396D+01 x 0.150298D+00 0.382020D+00 0.127428D+01 y -0.616127D-03 -0.156604D-02 -0.522374D-02 z 0.437736D+00 0.111261D+01 0.371128D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.124744D+03 0.184852D+02 0.205675D+02 aniso 0.677738D+02 0.100430D+02 0.111744D+02 xx 0.132108D+03 0.195764D+02 0.217817D+02 yx -0.146693D+02 -0.217377D+01 -0.241865D+01 yy 0.868558D+02 0.128707D+02 0.143206D+02 zx 0.898882D+01 0.133201D+01 0.148206D+01 zy 0.493614D+01 0.731461D+00 0.813860D+00 zz 0.155268D+03 0.230084D+02 0.256003D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00327826 0.01369127 -0.01588688 6 -0.90918391 0.01098879 2.66186801 1 0.38578394 0.02067924 4.24352612 6 -3.43907396 -0.00151358 2.66186801 6 -4.35153613 -0.00421605 -0.01588688 7 -2.17412894 0.00473761 -1.53785422 6 -2.17412894 0.00473761 -4.21855421 6 -0.59625958 -1.66140227 -5.52143704 6 -0.59381190 -1.64159109 -8.15527799 6 -2.17412894 0.00473761 -9.47826391 6 -3.75444597 1.65106631 -8.15527799 6 -3.75199830 1.67087749 -5.52143704 1 -4.96735136 2.94988693 -4.48066170 1 -4.98733939 2.93582858 -9.17265981 1 -2.17412894 0.00473761 -11.52888890 1 0.63908151 -2.92635337 -9.17265981 1 0.61909348 -2.94041171 -4.48066170 8 -6.52036660 -0.01609280 -0.75823250 1 -4.73404181 -0.01120402 4.24352612 8 2.17210873 0.02556801 -0.75823250 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.462821D+00 0.117637D+01 0.392396D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.462821D+00 0.117637D+01 0.392396D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.124744D+03 0.184852D+02 0.205675D+02 aniso 0.677738D+02 0.100430D+02 0.111744D+02 xx 0.129022D+03 0.191191D+02 0.212729D+02 yx -0.154866D+02 -0.229488D+01 -0.255340D+01 yy 0.868626D+02 0.128717D+02 0.143217D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.158348D+03 0.234647D+02 0.261080D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RMP2-FC\6-311+G(2d,p)\C10H7N1O2\BESSELMAN\07 -Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ 6-311+G(2d,p) Freq\\C10H7O2N N-phenylmaleimide C2\\0,1\C,-0.00108775,0 .007256678,-0.0085050411\C,0.0023923056,0.0038329303,1.4885035904\H,0. 9223242606,0.0079989194,2.0575878202\C,-1.2638110114,-0.0030804748,1.9 232493792\C,-2.1806604779,-0.0027314605,0.7398451331\N,-1.3524199841,0 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THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 13 hours 19 minutes 36.2 seconds. Elapsed time: 0 days 15 hours 40 minutes 27.5 seconds. File lengths (MBytes): RWF= 95751 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 7 09:35:21 2024.