Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515466/Gau-3183.inp" -scrdir="/scratch/webmo-13362/515466/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3184. 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 10-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C14H12 cis stilbene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.36093 B2 1.47126 B3 1.41572 B4 1.39079 B5 1.39606 B6 1.397 B7 1.39364 B8 1.08921 B9 1.08803 B10 1.08665 B11 1.0874 B12 1.08793 B13 1.08988 B14 1.47126 B15 1.41572 B16 1.39079 B17 1.39606 B18 1.397 B19 1.40964 B20 1.08921 B21 1.08803 B22 1.08665 B23 1.0874 B24 1.08793 B25 1.08988 A1 140.20823 A2 115.20297 A3 122.20835 A4 120.00533 A5 119.02169 A6 120.79753 A7 117.82772 A8 120.11047 A9 120.50931 A10 119.67249 A11 118.74319 A12 110.65901 A13 140.20823 A14 115.20297 A15 122.20835 A16 120.00533 A17 119.02169 A18 116.5288 A19 120.60532 A20 119.08419 A21 120.46437 A22 120.32167 A23 118.74319 A24 110.65901 D1 176.6597 D2 -179.37188 D3 0.83864 D4 -1.45235 D5 0.40351 D6 -174.08639 D7 -178.57071 D8 179.32662 D9 -179.42037 D10 -179.00149 D11 179.63441 D12 0.17269 D13 176.6597 D14 -179.37188 D15 0.83864 D16 -1.45235 D17 0.8133 D18 173.39524 D19 -179.70417 D20 179.6249 D21 178.80836 D22 -179.00149 D23 179.80711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3609 estimate D2E/DX2 ! ! R2 R(1,15) 1.4713 estimate D2E/DX2 ! ! R3 R(1,26) 1.0899 estimate D2E/DX2 ! ! R4 R(2,3) 1.4713 estimate D2E/DX2 ! ! R5 R(2,14) 1.0899 estimate D2E/DX2 ! ! R6 R(3,4) 1.4157 estimate D2E/DX2 ! ! R7 R(3,8) 1.4096 estimate D2E/DX2 ! ! R8 R(4,5) 1.3908 estimate D2E/DX2 ! ! R9 R(4,13) 1.0879 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0874 estimate D2E/DX2 ! ! R12 R(6,7) 1.397 estimate D2E/DX2 ! ! R13 R(6,11) 1.0867 estimate D2E/DX2 ! ! R14 R(7,8) 1.3936 estimate D2E/DX2 ! ! R15 R(7,10) 1.088 estimate D2E/DX2 ! ! R16 R(8,9) 1.0892 estimate D2E/DX2 ! ! R17 R(15,16) 1.4157 estimate D2E/DX2 ! ! R18 R(15,20) 1.4096 estimate D2E/DX2 ! ! R19 R(16,17) 1.3908 estimate D2E/DX2 ! ! R20 R(16,25) 1.0879 estimate D2E/DX2 ! ! R21 R(17,18) 1.3961 estimate D2E/DX2 ! ! R22 R(17,24) 1.0874 estimate D2E/DX2 ! ! R23 R(18,19) 1.397 estimate D2E/DX2 ! ! R24 R(18,23) 1.0867 estimate D2E/DX2 ! ! R25 R(19,20) 1.3936 estimate D2E/DX2 ! ! R26 R(19,22) 1.088 estimate D2E/DX2 ! ! R27 R(20,21) 1.0892 estimate D2E/DX2 ! ! A1 A(2,1,15) 140.2082 estimate D2E/DX2 ! ! A2 A(2,1,26) 110.659 estimate D2E/DX2 ! ! A3 A(15,1,26) 109.132 estimate D2E/DX2 ! ! A4 A(1,2,3) 140.2082 estimate D2E/DX2 ! ! A5 A(1,2,14) 110.659 estimate D2E/DX2 ! ! A6 A(3,2,14) 109.132 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.203 estimate D2E/DX2 ! ! A8 A(2,3,8) 128.2679 estimate D2E/DX2 ! ! A9 A(4,3,8) 116.5288 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.2083 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.7432 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.0482 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0053 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6725 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.3217 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.0217 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.5093 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.4644 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.7975 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.1105 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.0842 estimate D2E/DX2 ! ! A22 A(3,8,7) 121.4048 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.6053 estimate D2E/DX2 ! ! A24 A(7,8,9) 117.8277 estimate D2E/DX2 ! ! A25 A(1,15,16) 115.203 estimate D2E/DX2 ! ! A26 A(1,15,20) 128.2679 estimate D2E/DX2 ! ! A27 A(16,15,20) 116.5288 estimate D2E/DX2 ! ! A28 A(15,16,17) 122.2083 estimate D2E/DX2 ! ! A29 A(15,16,25) 118.7432 estimate D2E/DX2 ! ! A30 A(17,16,25) 119.0482 estimate D2E/DX2 ! ! A31 A(16,17,18) 120.0053 estimate D2E/DX2 ! ! A32 A(16,17,24) 119.6725 estimate D2E/DX2 ! ! A33 A(18,17,24) 120.3217 estimate D2E/DX2 ! ! A34 A(17,18,19) 119.0217 estimate D2E/DX2 ! ! A35 A(17,18,23) 120.5093 estimate D2E/DX2 ! ! A36 A(19,18,23) 120.4644 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.7975 estimate D2E/DX2 ! ! A38 A(18,19,22) 120.1105 estimate D2E/DX2 ! ! A39 A(20,19,22) 119.0842 estimate D2E/DX2 ! ! A40 A(15,20,19) 121.4048 estimate D2E/DX2 ! ! A41 A(15,20,21) 120.6053 estimate D2E/DX2 ! ! A42 A(19,20,21) 117.8277 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 0.1727 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 179.8071 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 179.8071 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -0.5585 estimate D2E/DX2 ! ! D5 D(2,1,15,16) 176.6597 estimate D2E/DX2 ! ! D6 D(2,1,15,20) -3.5513 estimate D2E/DX2 ! ! D7 D(26,1,15,16) -2.9782 estimate D2E/DX2 ! ! D8 D(26,1,15,20) 176.8108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 176.6597 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -3.5513 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -2.9782 estimate D2E/DX2 ! ! D12 D(14,2,3,8) 176.8108 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -179.3719 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 0.8133 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 0.8133 estimate D2E/DX2 ! ! D16 D(8,3,4,13) -179.0015 estimate D2E/DX2 ! ! D17 D(2,3,8,7) 178.3378 estimate D2E/DX2 ! ! D18 D(2,3,8,9) -6.3914 estimate D2E/DX2 ! ! D19 D(4,3,8,7) -1.8756 estimate D2E/DX2 ! ! D20 D(4,3,8,9) 173.3952 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.8386 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.4204 estimate D2E/DX2 ! ! D23 D(13,4,5,6) -179.3471 estimate D2E/DX2 ! ! D24 D(13,4,5,12) 0.3939 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -1.4524 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 179.3266 estimate D2E/DX2 ! ! D27 D(12,5,6,7) 178.8084 estimate D2E/DX2 ! ! D28 D(12,5,6,11) -0.4127 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.4035 estimate D2E/DX2 ! ! D30 D(5,6,7,10) -178.5707 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 179.6249 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.6507 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 1.3112 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -174.0864 estimate D2E/DX2 ! ! D35 D(10,7,8,3) -179.7042 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 4.8982 estimate D2E/DX2 ! ! D37 D(1,15,16,17) -179.3719 estimate D2E/DX2 ! ! D38 D(1,15,16,25) 0.8133 estimate D2E/DX2 ! ! D39 D(20,15,16,17) 0.8133 estimate D2E/DX2 ! ! D40 D(20,15,16,25) -179.0015 estimate D2E/DX2 ! ! D41 D(1,15,20,19) 178.3378 estimate D2E/DX2 ! ! D42 D(1,15,20,21) -6.3914 estimate D2E/DX2 ! ! D43 D(16,15,20,19) -1.8756 estimate D2E/DX2 ! ! D44 D(16,15,20,21) 173.3952 estimate D2E/DX2 ! ! D45 D(15,16,17,18) 0.8386 estimate D2E/DX2 ! ! D46 D(15,16,17,24) -179.4204 estimate D2E/DX2 ! ! D47 D(25,16,17,18) -179.3471 estimate D2E/DX2 ! ! D48 D(25,16,17,24) 0.3939 estimate D2E/DX2 ! ! D49 D(16,17,18,19) -1.4524 estimate D2E/DX2 ! ! D50 D(16,17,18,23) 179.3266 estimate D2E/DX2 ! ! D51 D(24,17,18,19) 178.8084 estimate D2E/DX2 ! ! D52 D(24,17,18,23) -0.4127 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.4035 estimate D2E/DX2 ! ! D54 D(17,18,19,22) -178.5707 estimate D2E/DX2 ! ! D55 D(23,18,19,20) 179.6249 estimate D2E/DX2 ! ! D56 D(23,18,19,22) 0.6507 estimate D2E/DX2 ! ! D57 D(18,19,20,15) 1.3112 estimate D2E/DX2 ! ! D58 D(18,19,20,21) -174.0864 estimate D2E/DX2 ! ! D59 D(22,19,20,15) -179.7042 estimate D2E/DX2 ! ! D60 D(22,19,20,21) 4.8982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 139 maximum allowed number of steps= 156. 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 1.360930 3 6 0 0.941607 0.000000 2.491412 4 6 0 0.344854 0.074636 3.773039 5 6 0 1.098712 0.097399 4.941572 6 6 0 2.492720 0.063639 4.873839 7 6 0 3.108562 -0.023822 3.622964 8 6 0 2.349111 -0.068554 2.455285 9 1 0 2.872217 -0.235423 1.514601 10 1 0 4.193001 -0.074763 3.550835 11 1 0 3.089978 0.092058 5.781194 12 1 0 0.596912 0.145791 5.905048 13 1 0 -0.740131 0.112364 3.843553 14 1 0 -1.019774 0.006507 1.745445 15 6 0 0.941603 -0.002838 -1.130482 16 6 0 0.344627 -0.075675 -2.412109 17 6 0 1.098413 -0.100711 -3.580642 18 6 0 2.492517 -0.071152 -3.512909 19 6 0 3.108619 0.014452 -2.262034 20 6 0 2.349307 0.061474 -1.094356 21 1 0 2.872914 0.226764 -0.153672 22 1 0 4.193207 0.062125 -2.189906 23 1 0 3.089687 -0.101371 -4.420264 24 1 0 0.596470 -0.147590 -4.544119 25 1 0 -0.740466 -0.110133 -2.482624 26 1 0 -1.019789 -0.003433 -0.384515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360930 0.000000 3 C 2.663411 1.471263 0.000000 4 C 3.789501 2.437779 1.415716 0.000000 5 C 5.063179 3.746685 2.457123 1.390787 0.000000 6 C 5.474670 4.307927 2.843582 2.413547 1.396061 7 C 4.773844 3.844544 2.444723 2.769530 2.406848 8 C 3.398742 2.592419 1.409636 2.402920 2.787949 9 H 3.255622 2.885944 2.176428 3.403563 3.873011 10 H 5.495023 4.731018 3.420458 3.857451 3.396824 11 H 6.555810 5.393994 3.930221 3.401279 2.161050 12 H 5.936931 4.585474 3.434091 2.148037 1.087397 13 H 3.915778 2.593037 2.160822 1.087928 2.141777 14 H 2.021524 1.089878 2.098458 2.444993 3.835554 15 C 1.471263 2.663411 3.621895 4.940307 6.074913 16 C 2.437779 3.789501 4.940307 6.186974 7.394269 17 C 3.746685 5.063179 6.074913 7.394269 8.524516 18 C 4.307927 5.474670 6.201795 7.597286 8.570259 19 C 3.844544 4.773844 5.224117 6.638082 7.479207 20 C 2.592419 3.398742 3.852678 5.263985 6.164227 21 H 2.885944 3.255622 3.282961 4.672610 5.396854 22 H 4.731018 5.495023 5.700131 7.096949 7.774002 23 H 5.393994 6.555810 7.238493 8.642644 9.573268 24 H 4.585474 5.936931 7.045537 8.323930 9.502136 25 H 2.593037 3.915778 5.251907 6.351800 7.651426 26 H 1.089878 2.021524 3.481098 4.376482 5.732836 6 7 8 9 10 6 C 0.000000 7 C 1.396996 0.000000 8 C 2.426417 1.393642 0.000000 9 H 3.393808 2.132094 1.089207 0.000000 10 H 2.158808 1.088029 2.144807 2.432392 0.000000 11 H 1.086655 2.161418 3.411209 4.284679 2.493790 12 H 2.159682 3.397802 3.875179 4.959674 4.303814 13 H 3.393403 3.857413 3.391671 4.312080 4.945350 14 H 4.704012 4.535323 3.443675 3.906331 5.517161 15 C 6.201795 5.224117 3.852678 3.282961 5.700131 16 C 7.597286 6.638082 5.263985 4.672610 7.096949 17 C 8.570259 7.479207 6.164227 5.396854 7.774002 18 C 8.387831 7.162572 5.969918 5.044504 7.265545 19 C 7.162572 5.885123 4.778791 3.792268 5.913822 20 C 5.969918 4.778791 3.552022 2.677357 4.999557 21 H 5.044504 3.792268 2.677357 1.731113 3.944226 22 H 7.265545 5.913822 4.999557 3.944226 5.742373 23 H 9.314717 8.043624 6.915397 5.940361 8.047138 24 H 9.609282 8.545593 7.215931 6.472621 8.858251 25 H 8.037489 7.218079 5.824960 5.389340 7.793778 26 H 6.323963 5.753571 4.406608 4.336840 6.531864 11 12 13 14 15 11 H 0.000000 12 H 2.496719 0.000000 13 H 4.292388 2.457349 0.000000 14 H 5.760613 4.464905 2.119308 0.000000 15 C 7.238493 7.045537 5.251907 3.481098 0.000000 16 C 8.642644 8.323930 6.351800 4.376482 1.415716 17 C 9.573268 9.502136 7.651426 5.732836 2.457123 18 C 9.314717 9.609282 8.037489 6.323963 2.843582 19 C 8.043624 8.545593 7.218079 5.753571 2.444723 20 C 6.915397 7.215931 5.824960 4.406608 1.409636 21 H 5.940361 6.472621 5.389340 4.336840 2.176428 22 H 8.047138 8.858251 7.793778 6.531864 3.420458 23 H 10.203292 10.624834 9.110645 7.410484 3.930221 24 H 10.624834 10.453285 8.497477 6.495737 3.434091 25 H 9.110645 8.497477 6.330088 4.238889 2.160822 26 H 7.410484 6.495737 4.238889 2.129983 2.098458 16 17 18 19 20 16 C 0.000000 17 C 1.390787 0.000000 18 C 2.413547 1.396061 0.000000 19 C 2.769530 2.406848 1.396996 0.000000 20 C 2.402920 2.787949 2.426417 1.393642 0.000000 21 H 3.403563 3.873011 3.393808 2.132094 1.089207 22 H 3.857451 3.396824 2.158808 1.088029 2.144807 23 H 3.401279 2.161050 1.086655 2.161418 3.411209 24 H 2.148037 1.087397 2.159682 3.397802 3.875179 25 H 1.087928 2.141777 3.393403 3.857413 3.391671 26 H 2.444993 3.835554 4.704012 4.535323 3.443675 21 22 23 24 25 21 H 0.000000 22 H 2.432392 0.000000 23 H 4.284679 2.493790 0.000000 24 H 4.959674 4.303814 2.496719 0.000000 25 H 4.312080 4.945350 4.292388 2.457349 0.000000 26 H 3.906331 5.517161 5.760613 4.464905 2.119308 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 0.016116 -0.680274 -1.479253 2 6 0 -0.016116 0.680274 -1.479253 3 6 0 -0.041471 1.810473 -0.537647 4 6 0 0.001891 3.093486 -1.134512 5 6 0 -0.001891 4.262257 -0.380689 6 6 0 -0.031938 4.193794 1.013368 7 6 0 -0.088820 2.941221 1.629341 8 6 0 -0.107030 1.772783 0.869959 9 1 0 -0.250784 0.828429 1.393316 10 1 0 -0.136406 2.867944 2.713856 11 1 0 -0.024116 5.101589 1.610583 12 1 0 0.022912 5.226592 -0.882561 13 1 0 0.036304 3.164836 -2.219552 14 1 0 -0.020254 1.064799 -2.499036 15 6 0 0.041471 -1.810473 -0.537647 16 6 0 -0.001891 -3.093486 -1.134512 17 6 0 0.001891 -4.262257 -0.380689 18 6 0 0.031938 -4.193794 1.013368 19 6 0 0.088820 -2.941221 1.629341 20 6 0 0.107030 -1.772783 0.869959 21 1 0 0.250784 -0.828429 1.393316 22 1 0 0.136406 -2.867944 2.713856 23 1 0 0.024116 -5.101589 1.610583 24 1 0 -0.022912 -5.226592 -0.882561 25 1 0 -0.036304 -3.164836 -2.219552 26 1 0 0.020254 -1.064799 -2.499036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0300876 0.3140425 0.2721234 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.1333943664 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.46D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.691829667 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (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) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20240 -10.20239 -10.19446 -10.19375 -10.19146 Alpha occ. eigenvalues -- -10.19146 -10.19099 -10.19099 -10.19051 -10.19051 Alpha occ. eigenvalues -- -10.19041 -10.19041 -10.18988 -10.18988 -0.85762 Alpha occ. eigenvalues -- -0.85262 -0.79247 -0.75861 -0.74549 -0.74256 Alpha occ. eigenvalues -- -0.71350 -0.63515 -0.60875 -0.59880 -0.59715 Alpha occ. eigenvalues -- -0.54940 -0.52363 -0.48946 -0.47736 -0.46729 Alpha occ. eigenvalues -- -0.45171 -0.43490 -0.43336 -0.41982 -0.41291 Alpha occ. eigenvalues -- -0.40205 -0.37558 -0.37284 -0.36596 -0.35228 Alpha occ. eigenvalues -- -0.34150 -0.33383 -0.33053 -0.30542 -0.26258 Alpha occ. eigenvalues -- -0.25085 -0.24981 -0.20543 Alpha virt. eigenvalues -- -0.05118 -0.00183 0.00263 0.01234 0.07583 Alpha virt. eigenvalues -- 0.08205 0.10172 0.10250 0.13692 0.13898 Alpha virt. eigenvalues -- 0.15859 0.16160 0.17039 0.17638 0.18108 Alpha virt. eigenvalues -- 0.18804 0.19169 0.22992 0.23914 0.26782 Alpha virt. eigenvalues -- 0.27166 0.28604 0.31215 0.31316 0.32825 Alpha virt. eigenvalues -- 0.33052 0.34597 0.36038 0.39726 0.42520 Alpha virt. eigenvalues -- 0.45029 0.50959 0.52122 0.52702 0.53829 Alpha virt. eigenvalues -- 0.54973 0.55320 0.55678 0.55786 0.56493 Alpha virt. eigenvalues -- 0.57173 0.58582 0.58722 0.59377 0.59589 Alpha virt. eigenvalues -- 0.59922 0.60815 0.61115 0.61538 0.61602 Alpha virt. eigenvalues -- 0.62074 0.62846 0.64086 0.64607 0.66320 Alpha virt. eigenvalues -- 0.66779 0.67193 0.68653 0.70771 0.75535 Alpha virt. eigenvalues -- 0.77357 0.79479 0.79610 0.82849 0.83324 Alpha virt. eigenvalues -- 0.83775 0.84280 0.84457 0.85719 0.85898 Alpha virt. eigenvalues -- 0.89185 0.91237 0.91692 0.92121 0.94004 Alpha virt. eigenvalues -- 0.94149 0.95248 0.96606 0.98173 0.99030 Alpha virt. eigenvalues -- 1.01034 1.03791 1.08012 1.08484 1.09220 Alpha virt. eigenvalues -- 1.10045 1.13382 1.14506 1.17802 1.19648 Alpha virt. eigenvalues -- 1.20611 1.24572 1.24916 1.25756 1.27604 Alpha virt. eigenvalues -- 1.29202 1.33846 1.36060 1.40978 1.42913 Alpha virt. eigenvalues -- 1.43476 1.43856 1.45353 1.45964 1.47264 Alpha virt. eigenvalues -- 1.47871 1.48904 1.50039 1.50279 1.51809 Alpha virt. eigenvalues -- 1.52909 1.56064 1.72231 1.73833 1.74532 Alpha virt. eigenvalues -- 1.79056 1.80354 1.83101 1.84831 1.87852 Alpha virt. eigenvalues -- 1.89890 1.90584 1.91397 1.95748 1.95820 Alpha virt. eigenvalues -- 1.97449 1.98376 2.01185 2.01479 2.04359 Alpha virt. eigenvalues -- 2.05039 2.06985 2.10796 2.13745 2.14016 Alpha virt. eigenvalues -- 2.14842 2.15177 2.16268 2.16579 2.20634 Alpha virt. eigenvalues -- 2.25820 2.26044 2.28809 2.30445 2.31340 Alpha virt. eigenvalues -- 2.31819 2.31937 2.37290 2.41047 2.53965 Alpha virt. eigenvalues -- 2.55095 2.55307 2.58541 2.59638 2.60058 Alpha virt. eigenvalues -- 2.64765 2.67631 2.69170 2.71306 2.73264 Alpha virt. eigenvalues -- 2.74798 2.75242 2.76731 2.77703 2.78141 Alpha virt. eigenvalues -- 2.85757 2.91031 3.06237 3.07651 3.33547 Alpha virt. eigenvalues -- 3.39780 3.44310 4.04962 4.08453 4.09416 Alpha virt. eigenvalues -- 4.11388 4.11887 4.12002 4.18577 4.27130 Alpha virt. eigenvalues -- 4.32768 4.33739 4.39389 4.51463 4.69320 Alpha virt. eigenvalues -- 4.79504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131153 0.524617 -0.038160 0.008561 -0.000278 0.000010 2 C 0.524617 5.131153 0.385600 -0.021186 0.005405 0.000373 3 C -0.038160 0.385600 4.630665 0.491409 -0.015088 -0.034479 4 C 0.008561 -0.021186 0.491409 5.035237 0.510465 -0.031689 5 C -0.000278 0.005405 -0.015088 0.510465 4.878224 0.542725 6 C 0.000010 0.000373 -0.034479 -0.031689 0.542725 4.858944 7 C 0.000030 0.007055 -0.004179 -0.049095 -0.025638 0.544063 8 C -0.011542 -0.069517 0.520656 -0.057902 -0.044662 -0.033085 9 H 0.002750 -0.009641 -0.042313 0.006160 0.000242 0.005137 10 H 0.000001 -0.000161 0.003189 0.000819 0.004614 -0.042740 11 H -0.000000 0.000003 0.000595 0.004749 -0.043092 0.358527 12 H 0.000002 -0.000146 0.003502 -0.039141 0.358325 -0.043242 13 H 0.000485 -0.010934 -0.045693 0.352473 -0.045897 0.004879 14 H -0.032585 0.342957 -0.054538 -0.012460 0.000686 -0.000010 15 C 0.385600 -0.038160 -0.006469 0.000002 0.000002 0.000000 16 C -0.021186 0.008561 0.000002 -0.000000 0.000000 -0.000000 17 C 0.005405 -0.000278 0.000002 0.000000 0.000000 -0.000000 18 C 0.000373 0.000010 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007055 0.000030 -0.000001 0.000000 0.000000 0.000000 20 C -0.069517 -0.011542 0.000661 -0.000016 -0.000001 -0.000001 21 H -0.009641 0.002750 -0.000832 -0.000028 0.000000 -0.000007 22 H -0.000161 0.000001 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000146 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.010934 0.000485 0.000002 0.000000 0.000000 0.000000 26 H 0.342957 -0.032585 0.006186 -0.000184 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000030 -0.011542 0.002750 0.000001 -0.000000 0.000002 2 C 0.007055 -0.069517 -0.009641 -0.000161 0.000003 -0.000146 3 C -0.004179 0.520656 -0.042313 0.003189 0.000595 0.003502 4 C -0.049095 -0.057902 0.006160 0.000819 0.004749 -0.039141 5 C -0.025638 -0.044662 0.000242 0.004614 -0.043092 0.358325 6 C 0.544063 -0.033085 0.005137 -0.042740 0.358527 -0.043242 7 C 4.878704 0.505816 -0.046542 0.357438 -0.042679 0.004660 8 C 0.505816 5.066563 0.335596 -0.038083 0.004837 0.000688 9 H -0.046542 0.335596 0.611057 -0.006254 -0.000179 0.000016 10 H 0.357438 -0.038083 -0.006254 0.595811 -0.005317 -0.000189 11 H -0.042679 0.004837 -0.000179 -0.005317 0.596632 -0.005386 12 H 0.004660 0.000688 0.000016 -0.000189 -0.005386 0.595290 13 H 0.000352 0.006312 -0.000174 0.000017 -0.000181 -0.005970 14 H -0.000199 0.006264 -0.000065 0.000003 -0.000000 -0.000021 15 C -0.000001 0.000661 -0.000832 -0.000000 0.000000 -0.000000 16 C 0.000000 -0.000016 -0.000028 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 18 C 0.000000 -0.000001 -0.000007 0.000000 0.000000 -0.000000 19 C -0.000004 0.000185 0.000327 0.000000 -0.000000 0.000000 20 C 0.000185 -0.006974 0.001319 0.000001 0.000000 -0.000000 21 H 0.000327 0.001319 0.007862 0.000024 -0.000000 0.000000 22 H 0.000000 0.000001 0.000024 -0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000002 -0.000035 -0.000015 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000485 -0.032585 0.385600 -0.021186 0.005405 0.000373 2 C -0.010934 0.342957 -0.038160 0.008561 -0.000278 0.000010 3 C -0.045693 -0.054538 -0.006469 0.000002 0.000002 0.000000 4 C 0.352473 -0.012460 0.000002 -0.000000 0.000000 -0.000000 5 C -0.045897 0.000686 0.000002 0.000000 0.000000 -0.000000 6 C 0.004879 -0.000010 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000352 -0.000199 -0.000001 0.000000 0.000000 0.000000 8 C 0.006312 0.006264 0.000661 -0.000016 -0.000001 -0.000001 9 H -0.000174 -0.000065 -0.000832 -0.000028 0.000000 -0.000007 10 H 0.000017 0.000003 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000181 -0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005970 -0.000021 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.601961 0.010091 0.000002 0.000000 0.000000 0.000000 14 H 0.010091 0.626219 0.006186 -0.000184 0.000002 0.000000 15 C 0.000002 0.006186 4.630665 0.491409 -0.015088 -0.034479 16 C 0.000000 -0.000184 0.491409 5.035237 0.510465 -0.031689 17 C 0.000000 0.000002 -0.015088 0.510465 4.878224 0.542725 18 C 0.000000 0.000000 -0.034479 -0.031689 0.542725 4.858944 19 C 0.000000 0.000002 -0.004179 -0.049095 -0.025638 0.544063 20 C 0.000001 -0.000035 0.520656 -0.057902 -0.044662 -0.033085 21 H -0.000000 -0.000015 -0.042313 0.006160 0.000242 0.005137 22 H -0.000000 -0.000000 0.003189 0.000819 0.004614 -0.042740 23 H -0.000000 0.000000 0.000595 0.004749 -0.043092 0.358527 24 H 0.000000 -0.000000 0.003502 -0.039141 0.358325 -0.043242 25 H -0.000000 -0.000046 -0.045693 0.352473 -0.045897 0.004879 26 H -0.000046 -0.016998 -0.054538 -0.012460 0.000686 -0.000010 19 20 21 22 23 24 1 C 0.007055 -0.069517 -0.009641 -0.000161 0.000003 -0.000146 2 C 0.000030 -0.011542 0.002750 0.000001 -0.000000 0.000002 3 C -0.000001 0.000661 -0.000832 -0.000000 0.000000 -0.000000 4 C 0.000000 -0.000016 -0.000028 -0.000000 0.000000 -0.000000 5 C 0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 -0.000001 -0.000007 0.000000 0.000000 -0.000000 7 C -0.000004 0.000185 0.000327 0.000000 -0.000000 0.000000 8 C 0.000185 -0.006974 0.001319 0.000001 0.000000 -0.000000 9 H 0.000327 0.001319 0.007862 0.000024 -0.000000 0.000000 10 H 0.000000 0.000001 0.000024 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000002 -0.000035 -0.000015 -0.000000 0.000000 -0.000000 15 C -0.004179 0.520656 -0.042313 0.003189 0.000595 0.003502 16 C -0.049095 -0.057902 0.006160 0.000819 0.004749 -0.039141 17 C -0.025638 -0.044662 0.000242 0.004614 -0.043092 0.358325 18 C 0.544063 -0.033085 0.005137 -0.042740 0.358527 -0.043242 19 C 4.878704 0.505816 -0.046542 0.357438 -0.042679 0.004660 20 C 0.505816 5.066563 0.335596 -0.038083 0.004837 0.000688 21 H -0.046542 0.335596 0.611057 -0.006254 -0.000179 0.000016 22 H 0.357438 -0.038083 -0.006254 0.595811 -0.005317 -0.000189 23 H -0.042679 0.004837 -0.000179 -0.005317 0.596632 -0.005386 24 H 0.004660 0.000688 0.000016 -0.000189 -0.005386 0.595290 25 H 0.000352 0.006312 -0.000174 0.000017 -0.000181 -0.005970 26 H -0.000199 0.006264 -0.000065 0.000003 -0.000000 -0.000021 25 26 1 C -0.010934 0.342957 2 C 0.000485 -0.032585 3 C 0.000002 0.006186 4 C 0.000000 -0.000184 5 C 0.000000 0.000002 6 C 0.000000 0.000000 7 C 0.000000 0.000002 8 C 0.000001 -0.000035 9 H -0.000000 -0.000015 10 H -0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000000 -0.000000 13 H -0.000000 -0.000046 14 H -0.000046 -0.016998 15 C -0.045693 -0.054538 16 C 0.352473 -0.012460 17 C -0.045897 0.000686 18 C 0.004879 -0.000010 19 C 0.000352 -0.000199 20 C 0.006312 0.006264 21 H -0.000174 -0.000065 22 H 0.000017 0.000003 23 H -0.000181 -0.000000 24 H -0.005970 -0.000021 25 H 0.601961 0.010091 26 H 0.010091 0.626219 Mulliken charges: 1 1 C -0.214853 2 C -0.214853 3 C 0.199282 4 C -0.198173 5 C -0.126035 6 C -0.129406 7 C -0.130296 8 C -0.187083 9 H 0.135560 10 H 0.130830 11 H 0.131492 12 H 0.131613 13 H 0.132321 14 H 0.124748 15 C 0.199282 16 C -0.198173 17 C -0.126035 18 C -0.129406 19 C -0.130296 20 C -0.187083 21 H 0.135560 22 H 0.130830 23 H 0.131492 24 H 0.131613 25 H 0.132321 26 H 0.124748 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090105 2 C -0.090105 3 C 0.199282 4 C -0.065851 5 C 0.005577 6 C 0.002086 7 C 0.000534 8 C -0.051523 15 C 0.199282 16 C -0.065851 17 C 0.005577 18 C 0.002086 19 C 0.000534 20 C -0.051523 Electronic spatial extent (au): = 3832.3971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1863 Tot= 0.1863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9381 YY= -69.4131 ZZ= -72.0326 XY= 0.1309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4768 YY= 7.0482 ZZ= 4.4287 XY= 0.1309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0632 XYY= -0.0000 XXY= 0.0000 XXZ= 0.2590 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6082 XYZ= -1.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.6774 YYYY= -3954.1412 ZZZZ= -735.9025 XXXY= 24.9458 XXXZ= 0.0000 YYYX= 28.9727 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -829.2257 XXZZ= -161.8590 YYZZ= -785.8555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.0048 N-N= 7.411333943664D+02 E-N=-2.733344008594D+03 KE= 5.352877890844D+02 Symmetry A KE= 2.675972819145D+02 Symmetry B KE= 2.676905071699D+02 Calling FoFJK, ICntrl= 2127 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 0.000003885 0.000662604 0.000064626 2 6 0.000001887 -0.000662613 -0.000064626 3 6 0.000348707 0.000632134 0.000246315 4 6 0.000270022 0.000335856 -0.000778034 5 6 0.000301931 0.000946198 0.000020647 6 6 0.000488792 0.000105802 -0.001029317 7 6 -0.000005034 -0.000908369 0.000844219 8 6 0.002422294 -0.004360642 -0.005360817 9 1 -0.003697046 0.002796017 0.004575735 10 1 -0.000765843 -0.000173916 0.000299296 11 1 0.000012419 0.000031156 -0.000139593 12 1 0.000241558 0.000161976 -0.000325966 13 1 0.000401512 0.000147849 -0.000196234 14 1 -0.000022722 -0.000061485 -0.000008628 15 6 0.000346801 -0.000633182 -0.000246315 16 6 0.000269009 -0.000336668 0.000778034 17 6 0.000299077 -0.000947104 -0.000020647 18 6 0.000488471 -0.000107275 0.001029317 19 6 -0.000002296 0.000908380 -0.000844219 20 6 0.002435426 0.004353321 0.005360817 21 1 -0.003705457 -0.002784861 -0.004575735 22 1 -0.000765315 0.000176223 -0.000299296 23 1 0.000012325 -0.000031193 0.000139593 24 1 0.000241069 -0.000162703 0.000325966 25 1 0.000401064 -0.000149058 0.000196234 26 1 -0.000022536 0.000061553 0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360817 RMS 0.001623849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006311243 RMS 0.001577414 Search for a local minimum. Step number 1 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01146 0.01146 0.01685 0.01685 0.01883 Eigenvalues --- 0.01883 0.01953 0.01953 0.02041 0.02041 Eigenvalues --- 0.02075 0.02075 0.02126 0.02126 0.02135 Eigenvalues --- 0.02135 0.02152 0.02152 0.02157 0.02157 Eigenvalues --- 0.02179 0.02179 0.02606 0.15951 0.15951 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22001 Eigenvalues --- 0.22001 0.23455 0.23455 0.25000 0.25000 Eigenvalues --- 0.34827 0.34827 0.34904 0.34904 0.35041 Eigenvalues --- 0.35041 0.35053 0.35053 0.35115 0.35115 Eigenvalues --- 0.35202 0.35202 0.35590 0.35590 0.40682 Eigenvalues --- 0.40682 0.41483 0.41483 0.44528 0.44528 Eigenvalues --- 0.45287 0.45287 0.46354 0.46354 0.46976 Eigenvalues --- 0.46976 0.52760 RFO step: Lambda=-3.84143033D-03 EMin= 1.14608834D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19690436 RMS(Int)= 0.00876275 Iteration 2 RMS(Cart)= 0.01869044 RMS(Int)= 0.00006540 Iteration 3 RMS(Cart)= 0.00014632 RMS(Int)= 0.00003460 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003460 ClnCor: largest displacement from symmetrization is 7.00D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57178 -0.00192 0.00000 -0.00361 -0.00361 2.56818 R2 2.78028 -0.00140 0.00000 -0.00390 -0.00390 2.77638 R3 2.05957 0.00002 0.00000 0.00005 0.00005 2.05962 R4 2.78028 -0.00140 0.00000 -0.00390 -0.00390 2.77638 R5 2.05957 0.00002 0.00000 0.00005 0.00005 2.05962 R6 2.67532 -0.00147 0.00000 -0.00337 -0.00337 2.67194 R7 2.66383 -0.00137 0.00000 -0.00318 -0.00317 2.66065 R8 2.62821 0.00013 0.00000 0.00038 0.00036 2.62857 R9 2.05589 -0.00041 0.00000 -0.00115 -0.00115 2.05473 R10 2.63817 -0.00005 0.00000 0.00000 -0.00001 2.63816 R11 2.05488 -0.00039 0.00000 -0.00111 -0.00111 2.05378 R12 2.63994 -0.00137 0.00000 -0.00295 -0.00295 2.63699 R13 2.05348 -0.00011 0.00000 -0.00031 -0.00031 2.05317 R14 2.63360 -0.00027 0.00000 -0.00067 -0.00066 2.63295 R15 2.05608 -0.00078 0.00000 -0.00219 -0.00219 2.05389 R16 2.05830 -0.00616 0.00000 -0.01744 -0.01744 2.04086 R17 2.67532 -0.00147 0.00000 -0.00337 -0.00337 2.67194 R18 2.66383 -0.00137 0.00000 -0.00318 -0.00317 2.66065 R19 2.62821 0.00013 0.00000 0.00038 0.00036 2.62857 R20 2.05589 -0.00041 0.00000 -0.00115 -0.00115 2.05473 R21 2.63817 -0.00005 0.00000 0.00000 -0.00001 2.63816 R22 2.05488 -0.00039 0.00000 -0.00111 -0.00111 2.05378 R23 2.63994 -0.00137 0.00000 -0.00295 -0.00295 2.63699 R24 2.05348 -0.00011 0.00000 -0.00031 -0.00031 2.05317 R25 2.63360 -0.00027 0.00000 -0.00067 -0.00066 2.63295 R26 2.05608 -0.00078 0.00000 -0.00219 -0.00219 2.05389 R27 2.05830 -0.00616 0.00000 -0.01744 -0.01744 2.04086 A1 2.44710 -0.00631 0.00000 -0.02818 -0.02821 2.41889 A2 1.93136 0.00313 0.00000 0.01397 0.01394 1.94531 A3 1.90471 0.00318 0.00000 0.01428 0.01425 1.91897 A4 2.44710 -0.00631 0.00000 -0.02818 -0.02821 2.41889 A5 1.93136 0.00313 0.00000 0.01397 0.01394 1.94531 A6 1.90471 0.00318 0.00000 0.01428 0.01425 1.91897 A7 2.01067 0.00288 0.00000 0.01139 0.01138 2.02206 A8 2.23870 -0.00351 0.00000 -0.01377 -0.01378 2.22492 A9 2.03381 0.00064 0.00000 0.00235 0.00233 2.03614 A10 2.13294 -0.00065 0.00000 -0.00265 -0.00272 2.13022 A11 2.07246 0.00016 0.00000 0.00033 0.00030 2.07276 A12 2.07778 0.00050 0.00000 0.00237 0.00235 2.08013 A13 2.09449 0.00011 0.00000 0.00099 0.00094 2.09543 A14 2.08868 0.00001 0.00000 -0.00009 -0.00008 2.08860 A15 2.10001 -0.00012 0.00000 -0.00087 -0.00086 2.09915 A16 2.07732 0.00001 0.00000 0.00034 0.00031 2.07763 A17 2.10328 0.00008 0.00000 0.00038 0.00039 2.10368 A18 2.10250 -0.00009 0.00000 -0.00067 -0.00066 2.10184 A19 2.10831 -0.00023 0.00000 -0.00113 -0.00117 2.10714 A20 2.09632 -0.00012 0.00000 -0.00076 -0.00080 2.09553 A21 2.07841 0.00036 0.00000 0.00214 0.00210 2.08052 A22 2.11891 0.00014 0.00000 0.00059 0.00052 2.11944 A23 2.10496 -0.00109 0.00000 -0.00592 -0.00600 2.09896 A24 2.05648 0.00099 0.00000 0.00685 0.00678 2.06326 A25 2.01067 0.00288 0.00000 0.01139 0.01138 2.02206 A26 2.23870 -0.00351 0.00000 -0.01377 -0.01378 2.22492 A27 2.03381 0.00064 0.00000 0.00235 0.00233 2.03614 A28 2.13294 -0.00065 0.00000 -0.00265 -0.00272 2.13022 A29 2.07246 0.00016 0.00000 0.00033 0.00030 2.07276 A30 2.07778 0.00050 0.00000 0.00237 0.00235 2.08013 A31 2.09449 0.00011 0.00000 0.00099 0.00094 2.09543 A32 2.08868 0.00001 0.00000 -0.00009 -0.00008 2.08860 A33 2.10001 -0.00012 0.00000 -0.00087 -0.00086 2.09915 A34 2.07732 0.00001 0.00000 0.00034 0.00031 2.07763 A35 2.10328 0.00008 0.00000 0.00038 0.00039 2.10368 A36 2.10250 -0.00009 0.00000 -0.00067 -0.00066 2.10184 A37 2.10831 -0.00023 0.00000 -0.00113 -0.00117 2.10714 A38 2.09632 -0.00012 0.00000 -0.00076 -0.00080 2.09553 A39 2.07841 0.00036 0.00000 0.00214 0.00210 2.08052 A40 2.11891 0.00014 0.00000 0.00059 0.00052 2.11944 A41 2.10496 -0.00109 0.00000 -0.00592 -0.00600 2.09896 A42 2.05648 0.00099 0.00000 0.00685 0.00678 2.06326 D1 0.00301 -0.00247 0.00000 -0.08639 -0.08639 -0.08337 D2 3.13823 -0.00214 0.00000 -0.07156 -0.07156 3.06666 D3 3.13823 -0.00214 0.00000 -0.07156 -0.07156 3.06666 D4 -0.00975 -0.00181 0.00000 -0.05674 -0.05674 -0.06649 D5 3.08329 -0.00162 0.00000 -0.11086 -0.11086 2.97243 D6 -0.06198 -0.00180 0.00000 -0.12011 -0.12011 -0.18209 D7 -0.05198 -0.00196 0.00000 -0.12554 -0.12554 -0.17752 D8 3.08593 -0.00214 0.00000 -0.13479 -0.13479 2.95114 D9 3.08329 -0.00162 0.00000 -0.11086 -0.11086 2.97243 D10 -0.06198 -0.00180 0.00000 -0.12011 -0.12011 -0.18209 D11 -0.05198 -0.00196 0.00000 -0.12554 -0.12554 -0.17752 D12 3.08593 -0.00214 0.00000 -0.13479 -0.13479 2.95114 D13 -3.13063 0.00013 0.00000 0.00385 0.00375 -3.12688 D14 0.01420 -0.00028 0.00000 -0.01263 -0.01269 0.00150 D15 0.01419 0.00030 0.00000 0.01201 0.01200 0.02620 D16 -3.12417 -0.00011 0.00000 -0.00447 -0.00444 -3.12861 D17 3.11258 0.00040 0.00000 0.01837 0.01833 3.13091 D18 -0.11155 0.00099 0.00000 0.04070 0.04060 -0.07095 D19 -0.03273 0.00023 0.00000 0.00902 0.00903 -0.02371 D20 3.02632 0.00081 0.00000 0.03136 0.03130 3.05762 D21 0.01464 -0.00057 0.00000 -0.02256 -0.02257 -0.00793 D22 -3.13148 -0.00035 0.00000 -0.01371 -0.01370 3.13801 D23 -3.13020 -0.00015 0.00000 -0.00604 -0.00606 -3.13626 D24 0.00687 0.00007 0.00000 0.00281 0.00281 0.00968 D25 -0.02535 0.00029 0.00000 0.01164 0.01166 -0.01368 D26 3.12984 0.00020 0.00000 0.00768 0.00768 3.13752 D27 3.12079 0.00007 0.00000 0.00273 0.00274 3.12354 D28 -0.00720 -0.00003 0.00000 -0.00123 -0.00124 -0.00844 D29 0.00704 0.00023 0.00000 0.00904 0.00903 0.01607 D30 -3.11665 -0.00018 0.00000 -0.00779 -0.00781 -3.12446 D31 3.13505 0.00033 0.00000 0.01301 0.01302 -3.13512 D32 0.01136 -0.00009 0.00000 -0.00382 -0.00383 0.00753 D33 0.02289 -0.00051 0.00000 -0.01970 -0.01971 0.00318 D34 -3.03838 -0.00098 0.00000 -0.04086 -0.04096 -3.07934 D35 -3.13643 -0.00010 0.00000 -0.00307 -0.00304 -3.13947 D36 0.08549 -0.00058 0.00000 -0.02423 -0.02429 0.06120 D37 -3.13063 0.00013 0.00000 0.00385 0.00375 -3.12688 D38 0.01420 -0.00028 0.00000 -0.01263 -0.01269 0.00150 D39 0.01419 0.00030 0.00000 0.01201 0.01200 0.02620 D40 -3.12417 -0.00011 0.00000 -0.00447 -0.00444 -3.12861 D41 3.11258 0.00040 0.00000 0.01837 0.01833 3.13091 D42 -0.11155 0.00099 0.00000 0.04070 0.04060 -0.07095 D43 -0.03273 0.00023 0.00000 0.00902 0.00903 -0.02371 D44 3.02632 0.00081 0.00000 0.03136 0.03130 3.05762 D45 0.01464 -0.00057 0.00000 -0.02256 -0.02257 -0.00793 D46 -3.13148 -0.00035 0.00000 -0.01371 -0.01370 3.13801 D47 -3.13020 -0.00015 0.00000 -0.00604 -0.00606 -3.13626 D48 0.00687 0.00007 0.00000 0.00281 0.00281 0.00968 D49 -0.02535 0.00029 0.00000 0.01164 0.01166 -0.01368 D50 3.12984 0.00020 0.00000 0.00768 0.00768 3.13752 D51 3.12079 0.00007 0.00000 0.00273 0.00274 3.12354 D52 -0.00720 -0.00003 0.00000 -0.00123 -0.00124 -0.00844 D53 0.00704 0.00023 0.00000 0.00904 0.00903 0.01607 D54 -3.11665 -0.00018 0.00000 -0.00779 -0.00781 -3.12446 D55 3.13505 0.00033 0.00000 0.01301 0.01302 -3.13512 D56 0.01136 -0.00009 0.00000 -0.00382 -0.00383 0.00753 D57 0.02289 -0.00051 0.00000 -0.01970 -0.01971 0.00318 D58 -3.03838 -0.00098 0.00000 -0.04086 -0.04096 -3.07934 D59 -3.13643 -0.00010 0.00000 -0.00307 -0.00304 -3.13947 D60 0.08549 -0.00058 0.00000 -0.02423 -0.02429 0.06120 Item Value Threshold Converged? Maximum Force 0.006311 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.781280 0.001800 NO RMS Displacement 0.207745 0.001200 NO Predicted change in Energy=-2.229495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073246 -0.004175 0.000968 2 6 0 -0.073233 0.004396 1.359962 3 6 0 0.897619 -0.030615 2.462123 4 6 0 0.374515 0.214549 3.752649 5 6 0 1.181300 0.229249 4.885657 6 6 0 2.551617 -0.011938 4.771508 7 6 0 3.089256 -0.282160 3.512475 8 6 0 2.278377 -0.293343 2.379504 9 1 0 2.725187 -0.564622 1.434456 10 1 0 4.151182 -0.488075 3.406649 11 1 0 3.189547 0.001427 5.650902 12 1 0 0.738681 0.425191 5.858721 13 1 0 -0.690106 0.409194 3.857327 14 1 0 -1.086977 0.042153 1.758446 15 6 0 0.897707 0.027910 -1.101193 16 6 0 0.373866 -0.215677 -2.391720 17 6 0 1.180604 -0.232809 -3.524727 18 6 0 2.551641 0.004247 -3.410578 19 6 0 3.090092 0.272847 -2.151546 20 6 0 2.279251 0.286474 -1.018574 21 1 0 2.726877 0.556406 -0.073526 22 1 0 4.152635 0.475561 -2.045719 23 1 0 3.189528 -0.011040 -4.289972 24 1 0 0.737396 -0.427416 -4.497791 25 1 0 -0.691336 -0.407113 -2.496397 26 1 0 -1.087100 -0.038876 -0.397516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359021 0.000000 3 C 2.645858 1.469197 0.000000 4 C 3.784632 2.443276 1.413931 0.000000 5 C 5.048620 3.748992 2.453879 1.390980 0.000000 6 C 5.445000 4.304504 2.840655 2.414362 1.396055 7 C 4.733854 3.836244 2.443315 2.770238 2.405714 8 C 3.357259 2.580346 1.407958 2.401702 2.785226 9 H 3.193778 2.856657 2.163624 3.392166 3.863238 10 H 5.447809 4.719867 3.418636 3.857021 3.394439 11 H 6.524385 5.390539 3.927120 3.401939 2.161147 12 H 5.929321 4.590763 3.430729 2.147679 1.086811 13 H 3.927200 2.604079 2.158911 1.087318 2.142896 14 H 2.029415 1.089905 2.106912 2.478412 3.867756 15 C 1.469197 2.645858 3.563797 4.885525 5.996944 16 C 2.443276 3.784632 4.885525 6.159412 7.335538 17 C 3.748992 5.048620 5.996944 7.335538 8.423067 18 C 4.304504 5.445000 6.101281 7.489722 8.411658 19 C 3.836244 4.733854 5.117125 6.499021 7.291612 20 C 2.580346 3.357259 3.758285 5.137876 6.005724 21 H 2.856657 3.193778 3.181241 4.504452 5.204742 22 H 4.719867 5.447809 5.583187 6.925561 7.545427 23 H 5.390539 6.524385 7.130499 8.524022 9.395898 24 H 4.590763 5.929321 6.973057 8.283331 9.416866 25 H 2.604079 3.927200 5.220484 6.369701 7.642411 26 H 1.089905 2.029415 3.480907 4.407314 5.755819 6 7 8 9 10 6 C 0.000000 7 C 1.395435 0.000000 8 C 2.423950 1.393296 0.000000 9 H 3.386961 2.128496 1.079976 0.000000 10 H 2.155958 1.086871 2.144842 2.434927 0.000000 11 H 1.086493 2.159479 3.408689 4.279540 2.490186 12 H 2.158669 3.395646 3.871938 4.949754 4.300218 13 H 3.394385 3.857521 3.389604 4.299169 4.944317 14 H 4.724494 4.541225 3.438587 3.873725 5.516886 15 C 6.101281 5.117125 3.758285 3.181241 5.583187 16 C 7.489722 6.499021 5.137876 4.504452 6.925561 17 C 8.411658 7.291612 6.005724 5.204742 7.545427 18 C 8.182103 6.949801 5.804161 4.881402 7.019651 19 C 6.949801 5.691148 4.637872 3.700529 5.709504 20 C 5.804161 4.637872 3.447191 2.634498 4.866893 21 H 4.881402 3.700529 2.634498 1.879020 3.902717 22 H 7.019651 5.709504 4.866893 3.902717 5.536868 23 H 9.083906 7.807800 6.737344 5.769847 7.771121 24 H 9.454308 8.349653 7.049098 6.257930 8.610330 25 H 7.968398 7.100355 5.710215 5.210475 7.635607 26 H 6.321376 5.726182 4.370701 4.262166 6.489457 11 12 13 14 15 11 H 0.000000 12 H 2.495898 0.000000 13 H 4.293587 2.459119 0.000000 14 H 5.782865 4.504665 2.167379 0.000000 15 C 7.130499 6.973057 5.220484 3.480907 0.000000 16 C 8.524022 8.283331 6.369701 4.407314 1.413931 17 C 9.395898 9.416866 7.642411 5.755819 2.453879 18 C 9.083906 9.454308 7.968398 6.321376 2.840655 19 C 7.807800 8.349653 7.100355 5.726182 2.443315 20 C 6.737344 7.049098 5.710215 4.370701 1.407958 21 H 5.769847 6.257930 5.210475 4.262166 2.163624 22 H 7.771121 8.610330 7.635607 6.489457 3.418636 23 H 9.940882 10.449542 9.033639 7.407745 3.927120 24 H 10.449542 10.391549 8.517375 6.533708 3.430729 25 H 9.033639 8.517375 6.405948 4.296750 2.158911 26 H 7.407745 6.533708 4.296750 2.157484 2.106912 16 17 18 19 20 16 C 0.000000 17 C 1.390980 0.000000 18 C 2.414362 1.396055 0.000000 19 C 2.770238 2.405714 1.395435 0.000000 20 C 2.401702 2.785226 2.423950 1.393296 0.000000 21 H 3.392166 3.863238 3.386961 2.128496 1.079976 22 H 3.857021 3.394439 2.155958 1.086871 2.144842 23 H 3.401939 2.161147 1.086493 2.159479 3.408689 24 H 2.147679 1.086811 2.158669 3.395646 3.871938 25 H 1.087318 2.142896 3.394385 3.857521 3.389604 26 H 2.478412 3.867756 4.724494 4.541225 3.438587 21 22 23 24 25 21 H 0.000000 22 H 2.434927 0.000000 23 H 4.279540 2.490186 0.000000 24 H 4.949754 4.300218 2.495898 0.000000 25 H 4.299169 4.944317 4.293587 2.459119 0.000000 26 H 3.873725 5.516886 5.782865 4.504665 2.167379 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 0.035391 -0.678588 -1.548780 2 6 0 -0.035391 0.678588 -1.548780 3 6 0 -0.133226 1.776911 -0.577876 4 6 0 0.035391 3.079503 -1.101349 5 6 0 -0.014865 4.211507 -0.294587 6 6 0 -0.246915 4.083593 1.076092 7 6 0 -0.442364 2.810979 1.614137 8 6 0 -0.388605 1.679216 0.803276 9 1 0 -0.603577 0.719982 1.250495 10 1 0 -0.640152 2.693406 2.676373 11 1 0 -0.283952 4.962323 1.714001 12 1 0 0.123269 5.194312 -0.737501 13 1 0 0.221992 3.195272 -2.166262 14 1 0 -0.022487 1.078508 -2.562580 15 6 0 0.133226 -1.776911 -0.577876 16 6 0 -0.035391 -3.079503 -1.101349 17 6 0 0.014865 -4.211507 -0.294587 18 6 0 0.246915 -4.083593 1.076092 19 6 0 0.442364 -2.810979 1.614137 20 6 0 0.388605 -1.679216 0.803276 21 1 0 0.603577 -0.719982 1.250495 22 1 0 0.640152 -2.693406 2.676373 23 1 0 0.283952 -4.962323 1.714001 24 1 0 -0.123269 -5.194312 -0.737501 25 1 0 -0.221992 -3.195272 -2.166262 26 1 0 0.022487 -1.078508 -2.562580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595450 0.3255506 0.2816655 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 745.0835731744 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.38D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999791 -0.000000 0.000000 -0.020446 Ang= -2.34 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (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) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.695715884 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000562617 0.001312052 0.000480525 2 6 -0.000566569 -0.001310350 -0.000480525 3 6 0.000726600 0.003445888 0.001227536 4 6 0.000121938 0.000941066 -0.000706992 5 6 0.000118419 -0.000144967 0.000115975 6 6 0.000010117 0.000121719 -0.000037549 7 6 -0.000003262 0.000178670 0.000241688 8 6 0.000095738 -0.003177744 -0.000899967 9 1 -0.000146466 0.000028824 -0.001848177 10 1 -0.000019640 -0.000409194 0.000080458 11 1 -0.000054635 -0.000047670 0.000070316 12 1 0.000043589 0.000172510 0.000027714 13 1 -0.000163410 -0.000138137 -0.000035800 14 1 -0.000164643 -0.001136848 0.000150155 15 6 0.000716210 -0.003448063 -0.001227536 16 6 0.000119101 -0.000941429 0.000706992 17 6 0.000118855 0.000144609 -0.000115975 18 6 0.000009750 -0.000121749 0.000037549 19 6 -0.000003801 -0.000178659 -0.000241688 20 6 0.000105316 0.003177441 0.000899967 21 1 -0.000146553 -0.000028383 0.001848177 22 1 -0.000018407 0.000409251 -0.000080458 23 1 -0.000054491 0.000047835 -0.000070316 24 1 0.000043069 -0.000172641 -0.000027714 25 1 -0.000162993 0.000138629 0.000035800 26 1 -0.000161216 0.001137339 -0.000150155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448063 RMS 0.000929497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007729758 RMS 0.001588677 Search for a local minimum. Step number 2 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.89D-03 DEPred=-2.23D-03 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 5.0454D-01 1.2031D+00 Trust test= 1.74D+00 RLast= 4.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.01146 0.01685 0.01686 0.01865 Eigenvalues --- 0.01883 0.01953 0.01959 0.02040 0.02041 Eigenvalues --- 0.02071 0.02103 0.02124 0.02135 0.02135 Eigenvalues --- 0.02146 0.02151 0.02154 0.02156 0.02178 Eigenvalues --- 0.02179 0.02365 0.03363 0.15433 0.15974 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.17665 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22053 0.23456 0.23714 0.24480 0.24998 Eigenvalues --- 0.34826 0.34827 0.34904 0.35039 0.35041 Eigenvalues --- 0.35053 0.35053 0.35114 0.35115 0.35202 Eigenvalues --- 0.35202 0.35548 0.35590 0.40631 0.40681 Eigenvalues --- 0.41310 0.41477 0.44208 0.44527 0.44721 Eigenvalues --- 0.45287 0.46325 0.46354 0.46938 0.46977 Eigenvalues --- 0.52647 0.96529 RFO step: Lambda=-9.69427803D-03 EMin= 2.98556887D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.36119011 RMS(Int)= 0.04273644 Iteration 2 RMS(Cart)= 0.21817747 RMS(Int)= 0.01038689 Iteration 3 RMS(Cart)= 0.01842875 RMS(Int)= 0.00037445 Iteration 4 RMS(Cart)= 0.00011281 RMS(Int)= 0.00037041 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037041 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56818 -0.00210 0.00000 -0.01310 -0.01310 2.55507 R2 2.77638 -0.00087 0.00000 -0.01198 -0.01198 2.76440 R3 2.05962 0.00017 0.00000 0.00065 0.00065 2.06028 R4 2.77638 -0.00087 0.00000 -0.01198 -0.01198 2.76440 R5 2.05962 0.00017 0.00000 0.00065 0.00065 2.06028 R6 2.67194 -0.00085 0.00000 -0.01031 -0.01028 2.66166 R7 2.66065 0.00020 0.00000 -0.00706 -0.00698 2.65367 R8 2.62857 0.00024 0.00000 0.00137 0.00132 2.62989 R9 2.05473 0.00013 0.00000 -0.00233 -0.00233 2.05241 R10 2.63816 0.00045 0.00000 0.00102 0.00094 2.63910 R11 2.05378 0.00004 0.00000 -0.00252 -0.00252 2.05126 R12 2.63699 0.00047 0.00000 -0.00589 -0.00591 2.63108 R13 2.05317 0.00002 0.00000 -0.00065 -0.00065 2.05252 R14 2.63295 0.00022 0.00000 -0.00099 -0.00094 2.63200 R15 2.05389 0.00005 0.00000 -0.00505 -0.00505 2.04884 R16 2.04086 0.00155 0.00000 -0.03661 -0.03661 2.00424 R17 2.67194 -0.00085 0.00000 -0.01031 -0.01028 2.66166 R18 2.66065 0.00020 0.00000 -0.00706 -0.00698 2.65367 R19 2.62857 0.00024 0.00000 0.00137 0.00132 2.62989 R20 2.05473 0.00013 0.00000 -0.00233 -0.00233 2.05241 R21 2.63816 0.00045 0.00000 0.00102 0.00094 2.63910 R22 2.05378 0.00004 0.00000 -0.00252 -0.00252 2.05126 R23 2.63699 0.00047 0.00000 -0.00589 -0.00591 2.63108 R24 2.05317 0.00002 0.00000 -0.00065 -0.00065 2.05252 R25 2.63295 0.00022 0.00000 -0.00099 -0.00094 2.63200 R26 2.05389 0.00005 0.00000 -0.00505 -0.00505 2.04884 R27 2.04086 0.00155 0.00000 -0.03661 -0.03661 2.00424 A1 2.41889 -0.00773 0.00000 -0.10425 -0.10453 2.31436 A2 1.94531 0.00397 0.00000 0.05234 0.05205 1.99736 A3 1.91897 0.00376 0.00000 0.05165 0.05137 1.97034 A4 2.41889 -0.00773 0.00000 -0.10425 -0.10453 2.31436 A5 1.94531 0.00397 0.00000 0.05234 0.05205 1.99736 A6 1.91897 0.00376 0.00000 0.05165 0.05137 1.97034 A7 2.02206 0.00311 0.00000 0.04023 0.03980 2.06186 A8 2.22492 -0.00474 0.00000 -0.05326 -0.05351 2.17141 A9 2.03614 0.00162 0.00000 0.01252 0.01224 2.04838 A10 2.13022 -0.00090 0.00000 -0.01100 -0.01114 2.11908 A11 2.07276 0.00038 0.00000 0.00251 0.00241 2.07518 A12 2.08013 0.00053 0.00000 0.00819 0.00813 2.08826 A13 2.09543 0.00002 0.00000 0.00218 0.00192 2.09735 A14 2.08860 0.00003 0.00000 0.00003 0.00008 2.08869 A15 2.09915 -0.00005 0.00000 -0.00227 -0.00221 2.09693 A16 2.07763 0.00038 0.00000 0.00271 0.00255 2.08017 A17 2.10368 -0.00027 0.00000 -0.00065 -0.00057 2.10311 A18 2.10184 -0.00011 0.00000 -0.00205 -0.00197 2.09987 A19 2.10714 -0.00024 0.00000 -0.00368 -0.00383 2.10331 A20 2.09553 0.00009 0.00000 -0.00170 -0.00174 2.09379 A21 2.08052 0.00015 0.00000 0.00540 0.00537 2.08588 A22 2.11944 -0.00088 0.00000 -0.00312 -0.00323 2.11621 A23 2.09896 -0.00054 0.00000 -0.01881 -0.01902 2.07995 A24 2.06326 0.00141 0.00000 0.02366 0.02349 2.08676 A25 2.02206 0.00311 0.00000 0.04023 0.03980 2.06186 A26 2.22492 -0.00474 0.00000 -0.05326 -0.05351 2.17141 A27 2.03614 0.00162 0.00000 0.01252 0.01224 2.04838 A28 2.13022 -0.00090 0.00000 -0.01100 -0.01114 2.11908 A29 2.07276 0.00038 0.00000 0.00251 0.00241 2.07518 A30 2.08013 0.00053 0.00000 0.00819 0.00813 2.08826 A31 2.09543 0.00002 0.00000 0.00218 0.00192 2.09735 A32 2.08860 0.00003 0.00000 0.00003 0.00008 2.08869 A33 2.09915 -0.00005 0.00000 -0.00227 -0.00221 2.09693 A34 2.07763 0.00038 0.00000 0.00271 0.00255 2.08017 A35 2.10368 -0.00027 0.00000 -0.00065 -0.00057 2.10311 A36 2.10184 -0.00011 0.00000 -0.00205 -0.00197 2.09987 A37 2.10714 -0.00024 0.00000 -0.00368 -0.00383 2.10331 A38 2.09553 0.00009 0.00000 -0.00170 -0.00174 2.09379 A39 2.08052 0.00015 0.00000 0.00540 0.00537 2.08588 A40 2.11944 -0.00088 0.00000 -0.00312 -0.00323 2.11621 A41 2.09896 -0.00054 0.00000 -0.01881 -0.01902 2.07995 A42 2.06326 0.00141 0.00000 0.02366 0.02349 2.08676 D1 -0.08337 -0.00221 0.00000 -0.22517 -0.22521 -0.30859 D2 3.06666 -0.00162 0.00000 -0.17799 -0.17799 2.88867 D3 3.06666 -0.00162 0.00000 -0.17799 -0.17799 2.88867 D4 -0.06649 -0.00103 0.00000 -0.13080 -0.13077 -0.19725 D5 2.97243 -0.00147 0.00000 -0.22792 -0.22811 2.74432 D6 -0.18209 -0.00227 0.00000 -0.27655 -0.27641 -0.45850 D7 -0.17752 -0.00205 0.00000 -0.27463 -0.27477 -0.45228 D8 2.95114 -0.00285 0.00000 -0.32325 -0.32306 2.62808 D9 2.97243 -0.00147 0.00000 -0.22792 -0.22811 2.74432 D10 -0.18209 -0.00227 0.00000 -0.27655 -0.27641 -0.45850 D11 -0.17752 -0.00205 0.00000 -0.27463 -0.27477 -0.45228 D12 2.95114 -0.00285 0.00000 -0.32325 -0.32306 2.62808 D13 -3.12688 -0.00046 0.00000 -0.01176 -0.01329 -3.14017 D14 0.00150 -0.00044 0.00000 -0.03849 -0.03965 -0.03815 D15 0.02620 0.00030 0.00000 0.03196 0.03209 0.05829 D16 -3.12861 0.00032 0.00000 0.00523 0.00574 -3.12287 D17 3.13091 0.00064 0.00000 0.05686 0.05583 -3.09644 D18 -0.07095 0.00062 0.00000 0.09214 0.09097 0.02002 D19 -0.02371 -0.00015 0.00000 0.00808 0.00807 -0.01564 D20 3.05762 -0.00017 0.00000 0.04335 0.04320 3.10082 D21 -0.00793 -0.00022 0.00000 -0.04611 -0.04627 -0.05420 D22 3.13801 -0.00014 0.00000 -0.02838 -0.02827 3.10973 D23 -3.13626 -0.00024 0.00000 -0.01922 -0.01968 3.12725 D24 0.00968 -0.00016 0.00000 -0.00149 -0.00168 0.00800 D25 -0.01368 0.00001 0.00000 0.01919 0.01943 0.00575 D26 3.13752 0.00015 0.00000 0.01842 0.01859 -3.12708 D27 3.12354 -0.00007 0.00000 0.00136 0.00135 3.12489 D28 -0.00844 0.00007 0.00000 0.00059 0.00051 -0.00793 D29 0.01607 0.00013 0.00000 0.02022 0.02033 0.03641 D30 -3.12446 0.00027 0.00000 -0.00233 -0.00251 -3.12697 D31 -3.13512 -0.00001 0.00000 0.02100 0.02118 -3.11394 D32 0.00753 0.00013 0.00000 -0.00156 -0.00166 0.00587 D33 0.00318 -0.00007 0.00000 -0.03434 -0.03452 -0.03135 D34 -3.07934 0.00001 0.00000 -0.06752 -0.06837 3.13547 D35 -3.13947 -0.00021 0.00000 -0.01198 -0.01179 3.13193 D36 0.06120 -0.00013 0.00000 -0.04516 -0.04563 0.01556 D37 -3.12688 -0.00046 0.00000 -0.01176 -0.01329 -3.14017 D38 0.00150 -0.00044 0.00000 -0.03849 -0.03965 -0.03815 D39 0.02620 0.00030 0.00000 0.03196 0.03209 0.05829 D40 -3.12861 0.00032 0.00000 0.00523 0.00574 -3.12287 D41 3.13091 0.00064 0.00000 0.05686 0.05583 -3.09644 D42 -0.07095 0.00062 0.00000 0.09214 0.09097 0.02002 D43 -0.02371 -0.00015 0.00000 0.00808 0.00807 -0.01564 D44 3.05762 -0.00017 0.00000 0.04335 0.04320 3.10082 D45 -0.00793 -0.00022 0.00000 -0.04611 -0.04627 -0.05420 D46 3.13801 -0.00014 0.00000 -0.02838 -0.02827 3.10973 D47 -3.13626 -0.00024 0.00000 -0.01922 -0.01968 3.12725 D48 0.00968 -0.00016 0.00000 -0.00149 -0.00168 0.00800 D49 -0.01368 0.00001 0.00000 0.01919 0.01943 0.00575 D50 3.13752 0.00015 0.00000 0.01842 0.01859 -3.12708 D51 3.12354 -0.00007 0.00000 0.00136 0.00135 3.12489 D52 -0.00844 0.00007 0.00000 0.00059 0.00051 -0.00793 D53 0.01607 0.00013 0.00000 0.02022 0.02033 0.03641 D54 -3.12446 0.00027 0.00000 -0.00233 -0.00251 -3.12697 D55 -3.13512 -0.00001 0.00000 0.02100 0.02118 -3.11394 D56 0.00753 0.00013 0.00000 -0.00156 -0.00166 0.00587 D57 0.00318 -0.00007 0.00000 -0.03434 -0.03452 -0.03135 D58 -3.07934 0.00001 0.00000 -0.06752 -0.06837 3.13547 D59 -3.13947 -0.00021 0.00000 -0.01198 -0.01179 3.13193 D60 0.06120 -0.00013 0.00000 -0.04516 -0.04563 0.01556 Item Value Threshold Converged? Maximum Force 0.007730 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 1.803721 0.001800 NO RMS Displacement 0.548446 0.001200 NO Predicted change in Energy=-8.983503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289459 -0.044620 0.005925 2 6 0 -0.289323 0.045492 1.355005 3 6 0 0.774486 -0.055225 2.354066 4 6 0 0.566246 0.548949 3.609239 5 6 0 1.533016 0.496369 4.608916 6 6 0 2.714743 -0.219524 4.405493 7 6 0 2.913444 -0.870910 3.191104 8 6 0 1.966673 -0.775122 2.174083 9 1 0 2.135967 -1.272916 1.252989 10 1 0 3.820166 -1.441570 3.024691 11 1 0 3.466948 -0.275298 5.187025 12 1 0 1.355096 0.997152 5.555398 13 1 0 -0.355454 1.097023 3.781492 14 1 0 -1.276863 0.174561 1.798574 15 6 0 0.774649 0.052890 -0.993136 16 6 0 0.564589 -0.550654 -2.248309 17 6 0 1.531513 -0.500988 -3.247987 18 6 0 2.715392 0.211340 -3.044563 19 6 0 2.916056 0.862125 -1.830174 20 6 0 1.969001 0.769191 -0.813154 21 1 0 2.139794 1.266472 0.107941 22 1 0 3.824494 1.430049 -1.663761 23 1 0 3.467762 0.264847 -3.826095 24 1 0 1.352085 -1.001232 -4.194469 25 1 0 -0.358759 -1.095946 -2.420562 26 1 0 -1.277383 -0.170712 -0.437645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352086 0.000000 3 C 2.577956 1.462859 0.000000 4 C 3.750791 2.463136 1.408492 0.000000 5 C 4.980122 3.756614 2.442125 1.391676 0.000000 6 C 5.330292 4.289536 2.828417 2.416735 1.396554 7 C 4.592026 3.803784 2.437441 2.774919 2.405250 8 C 3.213203 2.536497 1.404264 2.402922 2.780856 9 H 2.991081 2.762360 2.132785 3.366768 3.841376 10 H 5.287101 4.678365 3.412896 3.858997 3.390639 11 H 6.403718 5.375579 3.914517 3.403360 2.160966 12 H 5.881029 4.610106 3.419523 2.147255 1.085480 13 H 3.944947 2.645360 2.154526 1.086088 2.147495 14 H 2.058300 1.090251 2.137616 2.610694 3.987104 15 C 1.462859 2.577956 3.348947 4.633720 5.670519 16 C 2.463136 3.750791 4.633720 5.959866 7.003974 17 C 3.756614 4.980122 5.670519 7.003974 7.919953 18 C 4.289536 5.330292 5.743114 7.000421 7.749516 19 C 3.803784 4.592026 4.789124 5.933540 6.596094 20 C 2.536497 3.213203 3.483935 4.644759 5.446408 21 H 2.762360 2.991081 2.942112 3.905122 4.606519 22 H 4.678365 5.287101 5.258471 6.260754 6.743079 23 H 5.375579 6.403718 6.749116 7.986470 8.657151 24 H 4.610106 5.881029 6.641675 7.994902 8.931692 25 H 2.645360 3.944947 5.016415 6.318213 7.451701 26 H 1.090251 2.058300 3.466576 4.504903 5.814733 6 7 8 9 10 6 C 0.000000 7 C 1.392310 0.000000 8 C 2.418157 1.392796 0.000000 9 H 3.373855 2.126586 1.060601 0.000000 10 H 2.149877 1.084200 2.145489 2.450286 0.000000 11 H 1.086147 2.155185 3.402714 4.271229 2.482064 12 H 2.156669 3.392343 3.866299 4.926834 4.292833 13 H 3.398350 3.860960 3.388357 4.268151 4.944998 14 H 4.783747 4.537711 3.400504 3.747033 5.485886 15 C 5.743114 4.789124 3.483935 2.942112 5.258471 16 C 7.000421 5.933540 4.644759 3.905122 6.260754 17 C 7.749516 6.596094 5.446408 4.606519 6.743079 18 C 7.462505 6.331985 5.363577 4.583416 6.386586 19 C 6.331985 5.311935 4.428994 3.830513 5.449233 20 C 5.363577 4.428994 3.362810 2.909815 4.800347 21 H 4.583416 3.830513 2.909815 2.785612 4.320251 22 H 6.386586 5.449233 4.800347 4.320251 5.497981 23 H 8.280139 7.130098 6.271917 5.471333 7.068898 24 H 8.742267 7.549934 6.402132 5.510270 7.642093 25 H 7.537211 6.499904 5.159586 4.444091 6.872674 26 H 6.276578 5.587587 4.208365 3.965356 6.291888 11 12 13 14 15 11 H 0.000000 12 H 2.492939 0.000000 13 H 4.297621 2.466313 0.000000 14 H 5.847026 4.660213 2.373160 0.000000 15 C 6.749116 6.641675 5.016415 3.466576 0.000000 16 C 7.986470 7.994902 6.318213 4.504903 1.408492 17 C 8.657151 8.931692 7.451701 5.814733 2.442125 18 C 8.280139 8.742267 7.537211 6.276578 2.828417 19 C 7.130098 7.549934 6.499904 5.587587 2.437441 20 C 6.271917 6.402132 5.159586 4.208365 1.404264 21 H 5.471333 5.510270 4.444091 3.965356 2.132785 22 H 7.068898 7.642093 6.872674 6.291888 3.412896 23 H 9.029291 9.644275 8.554816 7.359111 3.914517 24 H 9.644275 9.952560 8.422250 6.649091 3.419523 25 H 8.554816 8.422250 6.578343 4.500913 2.154526 26 H 7.359111 6.649091 4.500913 2.262717 2.137616 16 17 18 19 20 16 C 0.000000 17 C 1.391676 0.000000 18 C 2.416735 1.396554 0.000000 19 C 2.774919 2.405250 1.392310 0.000000 20 C 2.402922 2.780856 2.418157 1.392796 0.000000 21 H 3.366768 3.841376 3.373855 2.126586 1.060601 22 H 3.858997 3.390639 2.149877 1.084200 2.145489 23 H 3.403360 2.160966 1.086147 2.155185 3.402714 24 H 2.147255 1.085480 2.156669 3.392343 3.866299 25 H 1.086088 2.147495 3.398350 3.860960 3.388357 26 H 2.610694 3.987104 4.783747 4.537711 3.400504 21 22 23 24 25 21 H 0.000000 22 H 2.450286 0.000000 23 H 4.271229 2.482064 0.000000 24 H 4.926834 4.292833 2.492939 0.000000 25 H 4.268151 4.944998 4.297621 2.466313 0.000000 26 H 3.747033 5.485886 5.847026 4.660213 2.373160 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.047642 -0.674362 -1.752518 2 6 0 0.047642 0.674362 -1.752518 3 6 0 -0.047642 1.673796 -0.688558 4 6 0 0.561025 2.926645 -0.897708 5 6 0 0.513735 3.926511 0.069139 6 6 0 -0.201151 3.725826 1.251944 7 6 0 -0.856888 2.513942 1.451627 8 6 0 -0.766426 1.496568 0.504712 9 1 0 -1.267491 0.577387 0.674756 10 1 0 -1.426814 2.349713 2.359208 11 1 0 -0.252795 4.507562 2.004232 12 1 0 1.017873 4.871067 -0.109535 13 1 0 1.108365 3.096801 -1.820234 14 1 0 0.176921 1.117439 -2.740251 15 6 0 0.047642 -1.673796 -0.688558 16 6 0 -0.561025 -2.926645 -0.897708 17 6 0 -0.513735 -3.926511 0.069139 18 6 0 0.201151 -3.725826 1.251944 19 6 0 0.856888 -2.513942 1.451627 20 6 0 0.766426 -1.496568 0.504712 21 1 0 1.267491 -0.577387 0.674756 22 1 0 1.426814 -2.349713 2.359208 23 1 0 0.252795 -4.507562 2.004232 24 1 0 -1.017873 -4.871067 -0.109535 25 1 0 -1.108365 -3.096801 -1.820234 26 1 0 -0.176921 -1.117439 -2.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6863214 0.3679374 0.3248585 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.1153257086 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.50D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999749 0.000000 0.000000 0.022405 Ang= 2.57 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (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) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.699125437 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 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 -0.003748885 0.003124551 0.002135131 2 6 -0.003758285 -0.003113237 -0.002135131 3 6 0.003174657 0.006263288 0.005200862 4 6 0.001452957 0.002384243 -0.000565102 5 6 -0.000590712 -0.001659658 0.001301654 6 6 -0.001122440 0.001391687 0.002426900 7 6 0.000375438 0.001500053 -0.002921591 8 6 -0.002084898 0.005046842 0.011188757 9 1 0.003159451 -0.008629725 -0.016177135 10 1 0.001381362 -0.001375274 -0.000555320 11 1 -0.000090363 -0.000047504 0.000548624 12 1 -0.000124235 0.000494217 0.000927803 13 1 -0.001089864 0.000417003 0.000521036 14 1 -0.000685121 -0.004035255 0.000655457 15 6 0.003155764 -0.006272828 -0.005200862 16 6 0.001445764 -0.002388612 0.000565102 17 6 -0.000585707 0.001661431 -0.001301654 18 6 -0.001126629 -0.001388297 -0.002426900 19 6 0.000370915 -0.001501178 0.002921591 20 6 -0.002100100 -0.005040535 -0.011188757 21 1 0.003185447 0.008620163 0.016177135 22 1 0.001385501 0.001371105 0.000555320 23 1 -0.000090220 0.000047777 -0.000548624 24 1 -0.000125724 -0.000493840 -0.000927803 25 1 -0.001091116 -0.000413716 -0.000521036 26 1 -0.000672955 0.004037302 -0.000655457 ------------------------------------------------------------------- Cartesian Forces: Max 0.016177135 RMS 0.004123643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018604088 RMS 0.002977931 Search for a local minimum. Step number 3 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.41D-03 DEPred=-8.98D-03 R= 3.80D-01 Trust test= 3.80D-01 RLast= 9.24D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.01146 0.01628 0.01694 0.01848 Eigenvalues --- 0.01889 0.01953 0.01968 0.02024 0.02043 Eigenvalues --- 0.02070 0.02117 0.02125 0.02134 0.02135 Eigenvalues --- 0.02142 0.02152 0.02155 0.02156 0.02179 Eigenvalues --- 0.02180 0.02762 0.03479 0.05533 0.15988 Eigenvalues --- 0.15989 0.15992 0.15993 0.15995 0.15996 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16026 Eigenvalues --- 0.16220 0.21989 0.21995 0.22000 0.22004 Eigenvalues --- 0.22045 0.23443 0.23601 0.24367 0.24951 Eigenvalues --- 0.34825 0.34827 0.34904 0.35039 0.35041 Eigenvalues --- 0.35053 0.35053 0.35114 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.35687 0.40563 0.40660 Eigenvalues --- 0.41340 0.41475 0.44179 0.44519 0.44736 Eigenvalues --- 0.45284 0.46333 0.46353 0.46936 0.46973 Eigenvalues --- 0.52565 0.98651 RFO step: Lambda=-3.55903304D-03 EMin= 7.51575391D-03 Quartic linear search produced a step of -0.24524. Iteration 1 RMS(Cart)= 0.24424551 RMS(Int)= 0.00655950 Iteration 2 RMS(Cart)= 0.03733072 RMS(Int)= 0.00019477 Iteration 3 RMS(Cart)= 0.00022681 RMS(Int)= 0.00015899 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015899 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55507 0.00032 0.00321 -0.01091 -0.00770 2.54737 R2 2.76440 0.00413 0.00294 -0.00254 0.00039 2.76480 R3 2.06028 0.00041 -0.00016 0.00124 0.00108 2.06136 R4 2.76440 0.00413 0.00294 -0.00254 0.00039 2.76480 R5 2.06028 0.00041 -0.00016 0.00124 0.00108 2.06136 R6 2.66166 0.00154 0.00252 -0.00701 -0.00450 2.65717 R7 2.65367 0.00256 0.00171 -0.00332 -0.00161 2.65207 R8 2.62989 0.00062 -0.00032 0.00192 0.00159 2.63148 R9 2.05241 0.00122 0.00057 -0.00014 0.00043 2.05284 R10 2.63910 0.00062 -0.00023 0.00127 0.00104 2.64014 R11 2.05126 0.00106 0.00062 -0.00051 0.00011 2.05136 R12 2.63108 0.00455 0.00145 0.00036 0.00181 2.63290 R13 2.05252 0.00033 0.00016 -0.00003 0.00013 2.05265 R14 2.63200 0.00044 0.00023 -0.00050 -0.00026 2.63174 R15 2.04884 0.00196 0.00124 -0.00130 -0.00006 2.04878 R16 2.00424 0.01860 0.00898 -0.00233 0.00665 2.01089 R17 2.66166 0.00154 0.00252 -0.00701 -0.00450 2.65717 R18 2.65367 0.00256 0.00171 -0.00332 -0.00161 2.65207 R19 2.62989 0.00062 -0.00032 0.00192 0.00159 2.63148 R20 2.05241 0.00122 0.00057 -0.00014 0.00043 2.05284 R21 2.63910 0.00062 -0.00023 0.00127 0.00104 2.64014 R22 2.05126 0.00106 0.00062 -0.00051 0.00011 2.05136 R23 2.63108 0.00455 0.00145 0.00036 0.00181 2.63290 R24 2.05252 0.00033 0.00016 -0.00003 0.00013 2.05265 R25 2.63200 0.00044 0.00023 -0.00050 -0.00026 2.63174 R26 2.04884 0.00196 0.00124 -0.00130 -0.00006 2.04878 R27 2.00424 0.01860 0.00898 -0.00233 0.00665 2.01089 A1 2.31436 -0.00650 0.02563 -0.10726 -0.08155 2.23281 A2 1.99736 0.00345 -0.01277 0.05436 0.04167 2.03903 A3 1.97034 0.00304 -0.01260 0.05261 0.04009 2.01043 A4 2.31436 -0.00650 0.02563 -0.10726 -0.08155 2.23281 A5 1.99736 0.00345 -0.01277 0.05436 0.04167 2.03903 A6 1.97034 0.00304 -0.01260 0.05261 0.04009 2.01043 A7 2.06186 0.00312 -0.00976 0.04294 0.03326 2.09512 A8 2.17141 -0.00542 0.01312 -0.05899 -0.04585 2.12556 A9 2.04838 0.00230 -0.00300 0.01619 0.01323 2.06162 A10 2.11908 -0.00054 0.00273 -0.01045 -0.00777 2.11131 A11 2.07518 0.00053 -0.00059 0.00391 0.00331 2.07848 A12 2.08826 0.00004 -0.00199 0.00694 0.00493 2.09319 A13 2.09735 -0.00053 -0.00047 0.00017 -0.00030 2.09705 A14 2.08869 0.00031 -0.00002 0.00114 0.00113 2.08982 A15 2.09693 0.00023 0.00054 -0.00127 -0.00072 2.09621 A16 2.08017 0.00096 -0.00062 0.00497 0.00435 2.08452 A17 2.10311 -0.00084 0.00014 -0.00305 -0.00292 2.10019 A18 2.09987 -0.00012 0.00048 -0.00187 -0.00140 2.09848 A19 2.10331 -0.00005 0.00094 -0.00284 -0.00187 2.10144 A20 2.09379 0.00043 0.00043 -0.00025 0.00018 2.09396 A21 2.08588 -0.00037 -0.00132 0.00314 0.00183 2.08771 A22 2.11621 -0.00208 0.00079 -0.00721 -0.00648 2.10973 A23 2.07995 0.00117 0.00466 -0.01316 -0.00857 2.07138 A24 2.08676 0.00091 -0.00576 0.02116 0.01532 2.10208 A25 2.06186 0.00312 -0.00976 0.04294 0.03326 2.09512 A26 2.17141 -0.00542 0.01312 -0.05899 -0.04585 2.12556 A27 2.04838 0.00230 -0.00300 0.01619 0.01323 2.06162 A28 2.11908 -0.00054 0.00273 -0.01045 -0.00777 2.11131 A29 2.07518 0.00053 -0.00059 0.00391 0.00331 2.07848 A30 2.08826 0.00004 -0.00199 0.00694 0.00493 2.09319 A31 2.09735 -0.00053 -0.00047 0.00017 -0.00030 2.09705 A32 2.08869 0.00031 -0.00002 0.00114 0.00113 2.08982 A33 2.09693 0.00023 0.00054 -0.00127 -0.00072 2.09621 A34 2.08017 0.00096 -0.00062 0.00497 0.00435 2.08452 A35 2.10311 -0.00084 0.00014 -0.00305 -0.00292 2.10019 A36 2.09987 -0.00012 0.00048 -0.00187 -0.00140 2.09848 A37 2.10331 -0.00005 0.00094 -0.00284 -0.00187 2.10144 A38 2.09379 0.00043 0.00043 -0.00025 0.00018 2.09396 A39 2.08588 -0.00037 -0.00132 0.00314 0.00183 2.08771 A40 2.11621 -0.00208 0.00079 -0.00721 -0.00648 2.10973 A41 2.07995 0.00117 0.00466 -0.01316 -0.00857 2.07138 A42 2.08676 0.00091 -0.00576 0.02116 0.01532 2.10208 D1 -0.30859 0.00501 0.05523 0.01772 0.07297 -0.23562 D2 2.88867 0.00481 0.04365 0.02215 0.06580 2.95448 D3 2.88867 0.00481 0.04365 0.02215 0.06580 2.95448 D4 -0.19725 0.00461 0.03207 0.02659 0.05864 -0.13861 D5 2.74432 0.00050 0.05594 0.00285 0.05892 2.80324 D6 -0.45850 0.00066 0.06779 0.00632 0.07401 -0.38449 D7 -0.45228 0.00071 0.06738 -0.00139 0.06610 -0.38619 D8 2.62808 0.00088 0.07923 0.00208 0.08119 2.70927 D9 2.74432 0.00050 0.05594 0.00285 0.05892 2.80324 D10 -0.45850 0.00066 0.06779 0.00632 0.07401 -0.38449 D11 -0.45228 0.00071 0.06738 -0.00139 0.06610 -0.38619 D12 2.62808 0.00088 0.07923 0.00208 0.08119 2.70927 D13 -3.14017 -0.00101 0.00326 -0.01718 -0.01324 3.12978 D14 -0.03815 0.00003 0.00972 -0.00541 0.00485 -0.03330 D15 0.05829 -0.00088 -0.00787 -0.01763 -0.02564 0.03265 D16 -3.12287 0.00016 -0.00141 -0.00585 -0.00756 -3.13043 D17 -3.09644 -0.00022 -0.01369 0.00990 -0.00320 -3.09964 D18 0.02002 0.00013 -0.02231 0.04667 0.02474 0.04476 D19 -0.01564 -0.00003 -0.00198 0.01424 0.01231 -0.00333 D20 3.10082 0.00032 -0.01060 0.05100 0.04025 3.14107 D21 -0.05420 0.00108 0.01135 0.00689 0.01830 -0.03590 D22 3.10973 0.00069 0.00693 0.00486 0.01173 3.12147 D23 3.12725 0.00003 0.00483 -0.00490 0.00011 3.12736 D24 0.00800 -0.00037 0.00041 -0.00693 -0.00646 0.00154 D25 0.00575 -0.00021 -0.00477 0.00830 0.00340 0.00915 D26 -3.12708 -0.00022 -0.00456 0.00136 -0.00331 -3.13038 D27 3.12489 0.00019 -0.00033 0.01037 0.01002 3.13491 D28 -0.00793 0.00017 -0.00013 0.00343 0.00331 -0.00462 D29 0.03641 -0.00069 -0.00499 -0.01136 -0.01644 0.01997 D30 -3.12697 0.00012 0.00062 -0.00846 -0.00781 -3.13478 D31 -3.11394 -0.00067 -0.00519 -0.00444 -0.00974 -3.12369 D32 0.00587 0.00013 0.00041 -0.00154 -0.00112 0.00475 D33 -0.03135 0.00084 0.00847 -0.00016 0.00846 -0.02289 D34 3.13547 0.00049 0.01677 -0.03658 -0.01963 3.11584 D35 3.13193 0.00003 0.00289 -0.00301 -0.00011 3.13182 D36 0.01556 -0.00032 0.01119 -0.03943 -0.02821 -0.01264 D37 -3.14017 -0.00101 0.00326 -0.01718 -0.01324 3.12978 D38 -0.03815 0.00003 0.00972 -0.00541 0.00485 -0.03330 D39 0.05829 -0.00088 -0.00787 -0.01763 -0.02564 0.03265 D40 -3.12287 0.00016 -0.00141 -0.00585 -0.00756 -3.13043 D41 -3.09644 -0.00022 -0.01369 0.00990 -0.00320 -3.09964 D42 0.02002 0.00013 -0.02231 0.04667 0.02474 0.04476 D43 -0.01564 -0.00003 -0.00198 0.01424 0.01231 -0.00333 D44 3.10082 0.00032 -0.01060 0.05100 0.04025 3.14107 D45 -0.05420 0.00108 0.01135 0.00689 0.01830 -0.03590 D46 3.10973 0.00069 0.00693 0.00486 0.01173 3.12147 D47 3.12725 0.00003 0.00483 -0.00490 0.00011 3.12736 D48 0.00800 -0.00037 0.00041 -0.00693 -0.00646 0.00154 D49 0.00575 -0.00021 -0.00477 0.00830 0.00340 0.00915 D50 -3.12708 -0.00022 -0.00456 0.00136 -0.00331 -3.13038 D51 3.12489 0.00019 -0.00033 0.01037 0.01002 3.13491 D52 -0.00793 0.00017 -0.00013 0.00343 0.00331 -0.00462 D53 0.03641 -0.00069 -0.00499 -0.01136 -0.01644 0.01997 D54 -3.12697 0.00012 0.00062 -0.00846 -0.00781 -3.13478 D55 -3.11394 -0.00067 -0.00519 -0.00444 -0.00974 -3.12369 D56 0.00587 0.00013 0.00041 -0.00154 -0.00112 0.00475 D57 -0.03135 0.00084 0.00847 -0.00016 0.00846 -0.02289 D58 3.13547 0.00049 0.01677 -0.03658 -0.01963 3.11584 D59 3.13193 0.00003 0.00289 -0.00301 -0.00011 3.13182 D60 0.01556 -0.00032 0.01119 -0.03943 -0.02821 -0.01264 Item Value Threshold Converged? Maximum Force 0.018604 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.993108 0.001800 NO RMS Displacement 0.278023 0.001200 NO Predicted change in Energy=-2.431104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470430 -0.062060 0.009388 2 6 0 -0.470241 0.063478 1.351542 3 6 0 0.675685 0.010458 2.259622 4 6 0 0.574460 0.552368 3.553159 5 6 0 1.648376 0.499973 4.438067 6 6 0 2.835567 -0.134523 4.064048 7 6 0 2.937971 -0.703197 2.796245 8 6 0 1.876235 -0.620471 1.898822 9 1 0 1.962337 -1.034137 0.922188 10 1 0 3.852906 -1.203251 2.499161 11 1 0 3.671424 -0.186194 4.755810 12 1 0 1.554542 0.941274 5.425405 13 1 0 -0.351539 1.035019 3.852575 14 1 0 -1.441146 0.177906 1.835426 15 6 0 0.675650 -0.012494 -0.898692 16 6 0 0.572792 -0.554097 -2.192229 17 6 0 1.646862 -0.504939 -3.077137 18 6 0 2.835960 0.125976 -2.703118 19 6 0 2.940077 0.694338 -1.435315 20 6 0 1.878096 0.614813 -0.537893 21 1 0 1.965445 1.028218 0.438742 22 1 0 3.856515 1.191633 -1.138231 23 1 0 3.671969 0.175127 -3.394880 24 1 0 1.551698 -0.945955 -4.064475 25 1 0 -0.354657 -1.033955 -2.491645 26 1 0 -1.441676 -0.173561 -0.474497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348012 0.000000 3 C 2.526340 1.463067 0.000000 4 C 3.745348 2.485464 1.406112 0.000000 5 C 4.941500 3.769045 2.435442 1.392517 0.000000 6 C 5.232126 4.280801 2.818167 2.417733 1.397104 7 C 4.449138 3.780326 2.432120 2.781285 2.409616 8 C 3.064085 2.504645 1.403413 2.409771 2.784794 9 H 2.774255 2.703061 2.129644 3.371232 3.848827 10 H 5.117863 4.648788 3.409575 3.865400 3.394154 11 H 6.300705 5.367007 3.904367 3.403385 2.159747 12 H 5.868597 4.633209 3.414819 2.148747 1.085535 13 H 3.998475 2.685731 2.154626 1.086314 2.151450 14 H 2.081896 1.090823 2.165399 2.674601 4.052482 15 C 1.463067 2.526340 3.158398 4.488684 5.448836 16 C 2.485464 3.745348 4.488684 5.850961 6.799174 17 C 3.769045 4.941500 5.448836 6.799174 7.582094 18 C 4.280801 5.232126 5.413772 6.666123 7.248914 19 C 3.780326 4.449138 4.387223 5.522787 6.016884 20 C 2.504645 3.064085 3.104372 4.294190 4.982583 21 H 2.703061 2.774255 2.452534 3.443961 4.046502 22 H 4.648788 5.117863 4.801902 5.761049 6.037332 23 H 5.367007 6.300705 6.401424 7.616568 8.096636 24 H 4.633209 5.868597 6.455721 7.824852 8.625154 25 H 2.685731 3.998475 4.972619 6.318175 7.374686 26 H 1.090823 2.081896 3.463016 4.562213 5.842546 6 7 8 9 10 6 C 0.000000 7 C 1.393270 0.000000 8 C 2.417575 1.392658 0.000000 9 H 3.382768 2.138568 1.064118 0.000000 10 H 2.150821 1.084168 2.146455 2.467731 0.000000 11 H 1.086214 2.155258 3.402011 4.282130 2.481895 12 H 2.156770 3.395679 3.870312 4.934319 4.294690 13 H 3.401500 3.867571 3.394227 4.268794 4.951661 14 H 4.832664 4.569046 3.412688 3.726493 5.511363 15 C 5.413772 4.387223 3.104372 2.452534 4.801902 16 C 6.666123 5.522787 4.294190 3.443961 5.761049 17 C 7.248914 6.016884 4.982583 4.046502 6.037332 18 C 6.772179 5.562457 4.759844 3.905371 5.464864 19 C 5.562457 4.456367 3.738577 3.082438 4.462533 20 C 4.759844 3.738577 2.731942 2.204080 4.053261 21 H 3.905371 3.082438 2.204080 2.118262 3.575932 22 H 5.464864 4.462533 4.053261 3.575932 4.355009 23 H 7.512061 6.296049 5.646319 4.798149 6.055773 24 H 8.269198 7.003582 5.980985 5.004319 6.960106 25 H 7.345994 6.237995 4.942069 4.125860 6.529961 26 H 6.236563 5.491773 4.103766 3.778706 6.159180 11 12 13 14 15 11 H 0.000000 12 H 2.490126 0.000000 13 H 4.300166 2.473000 0.000000 14 H 5.899117 4.737597 2.447606 0.000000 15 C 6.401424 6.455721 4.972619 3.463016 0.000000 16 C 7.616568 7.824852 6.318175 4.562213 1.406112 17 C 8.096636 8.625154 7.374686 5.842546 2.435442 18 C 7.512061 8.269198 7.345994 6.236563 2.818167 19 C 6.296049 7.003582 6.237995 5.491773 2.432120 20 C 5.646319 5.980985 4.942069 4.103766 1.403413 21 H 4.798149 5.004319 4.125860 3.778706 2.129644 22 H 6.055773 6.960106 6.529961 6.159180 3.409575 23 H 8.158694 9.103180 8.333884 7.314373 3.904367 24 H 9.103180 9.675715 8.380110 6.710366 3.414819 25 H 8.333884 8.380110 6.673065 4.623052 2.154626 26 H 7.314373 6.710366 4.623052 2.336509 2.165399 16 17 18 19 20 16 C 0.000000 17 C 1.392517 0.000000 18 C 2.417733 1.397104 0.000000 19 C 2.781285 2.409616 1.393270 0.000000 20 C 2.409771 2.784794 2.417575 1.392658 0.000000 21 H 3.371232 3.848827 3.382768 2.138568 1.064118 22 H 3.865400 3.394154 2.150821 1.084168 2.146455 23 H 3.403385 2.159747 1.086214 2.155258 3.402011 24 H 2.148747 1.085535 2.156770 3.395679 3.870312 25 H 1.086314 2.151450 3.401500 3.867571 3.394227 26 H 2.674601 4.052482 4.832664 4.569046 3.412688 21 22 23 24 25 21 H 0.000000 22 H 2.467731 0.000000 23 H 4.282130 2.481895 0.000000 24 H 4.934319 4.294690 2.490126 0.000000 25 H 4.268794 4.951661 4.300166 2.473000 0.000000 26 H 3.726493 5.511363 5.899117 4.737597 2.447606 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.040605 -0.672782 -1.922839 2 6 0 0.040605 0.672782 -1.922839 3 6 0 -0.040605 1.578677 -0.776835 4 6 0 0.458200 2.889375 -0.878877 5 6 0 0.378270 3.772128 0.195117 6 6 0 -0.241758 3.377448 1.383263 7 6 0 -0.768159 2.091586 1.486524 8 6 0 -0.657484 1.197327 0.424664 9 1 0 -1.038589 0.207587 0.511390 10 1 0 -1.256766 1.778219 2.402211 11 1 0 -0.314953 4.067171 2.219197 12 1 0 0.786631 4.773476 0.100619 13 1 0 0.929321 3.204499 -1.805602 14 1 0 0.137551 1.160129 -2.893916 15 6 0 0.040605 -1.578677 -0.776835 16 6 0 -0.458200 -2.889375 -0.878877 17 6 0 -0.378270 -3.772128 0.195117 18 6 0 0.241758 -3.377448 1.383263 19 6 0 0.768159 -2.091586 1.486524 20 6 0 0.657484 -1.197327 0.424664 21 1 0 1.038589 -0.207587 0.511390 22 1 0 1.256766 -1.778219 2.402211 23 1 0 0.314953 -4.067171 2.219197 24 1 0 -0.786631 -4.773476 0.100619 25 1 0 -0.929321 -3.204499 -1.805602 26 1 0 -0.137551 -1.160129 -2.893916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6066546 0.4290418 0.3593463 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.1078814859 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.45D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999900 0.000000 0.000000 -0.014122 Ang= -1.62 deg. Initial guess orbital symmetries: Occupied (A) (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) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.689813973 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 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 -0.004326579 0.001846073 -0.000794318 2 6 -0.004332124 -0.001833024 0.000794318 3 6 -0.000706784 0.002163055 0.007151364 4 6 0.000160807 0.000509301 -0.002246580 5 6 0.001663695 -0.001607473 0.001538839 6 6 -0.001665011 0.002782130 0.003905554 7 6 -0.001731635 -0.000083508 -0.003988608 8 6 0.002202688 -0.005036637 0.023320485 9 1 0.002997167 -0.011231980 -0.005382691 10 1 0.001563218 -0.001264158 -0.000715950 11 1 0.000064183 0.000050264 0.000503058 12 1 -0.000039578 0.000358678 0.000911271 13 1 -0.000941625 0.000224946 0.000598285 14 1 0.000738634 -0.002525256 0.000301419 15 6 -0.000713301 -0.002160915 -0.007151364 16 6 0.000159272 -0.000509784 0.002246580 17 6 0.001668533 0.001602451 -0.001538839 18 6 -0.001673389 -0.002777099 -0.003905554 19 6 -0.001731376 0.000088727 0.003988608 20 6 0.002217858 0.005029975 -0.023320485 21 1 0.003031008 0.011222896 0.005382691 22 1 0.001567021 0.001259441 0.000715950 23 1 0.000064032 -0.000050457 -0.000503058 24 1 -0.000040659 -0.000358557 -0.000911271 25 1 -0.000942298 -0.000222106 -0.000598285 26 1 0.000746242 0.002523018 -0.000301419 ------------------------------------------------------------------- Cartesian Forces: Max 0.023320485 RMS 0.004774593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065264540 RMS 0.012537264 Search for a local minimum. Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 9.31D-03 DEPred=-2.43D-03 R=-3.83D+00 Trust test=-3.83D+00 RLast= 3.11D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01146 0.01652 0.01693 0.01856 Eigenvalues --- 0.01890 0.01951 0.01972 0.02042 0.02045 Eigenvalues --- 0.02070 0.02078 0.02124 0.02134 0.02135 Eigenvalues --- 0.02137 0.02151 0.02153 0.02156 0.02178 Eigenvalues --- 0.02179 0.02276 0.03670 0.15938 0.15992 Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16059 Eigenvalues --- 0.21992 0.21996 0.22000 0.22003 0.22037 Eigenvalues --- 0.23458 0.23577 0.24181 0.24972 0.33914 Eigenvalues --- 0.34826 0.34827 0.34904 0.35040 0.35041 Eigenvalues --- 0.35052 0.35053 0.35115 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.40505 0.40644 0.40913 Eigenvalues --- 0.41507 0.44081 0.44454 0.44517 0.45284 Eigenvalues --- 0.46170 0.46353 0.46885 0.46975 0.50240 Eigenvalues --- 0.65545 0.82025 RFO step: Lambda=-9.38737215D-03 EMin= 9.13977261D-03 Quartic linear search produced a step of -0.72821. Iteration 1 RMS(Cart)= 0.32257310 RMS(Int)= 0.01666764 Iteration 2 RMS(Cart)= 0.18587025 RMS(Int)= 0.00402200 Iteration 3 RMS(Cart)= 0.00849172 RMS(Int)= 0.00017067 Iteration 4 RMS(Cart)= 0.00001383 RMS(Int)= 0.00017062 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017062 ClnCor: largest displacement from symmetrization is 2.58D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54737 0.02495 0.00561 0.02026 0.02587 2.57324 R2 2.76480 0.01916 -0.00029 0.02937 0.02909 2.79388 R3 2.06136 -0.00079 -0.00079 -0.00029 -0.00108 2.06028 R4 2.76480 0.01916 -0.00029 0.02937 0.02909 2.79388 R5 2.06136 -0.00079 -0.00079 -0.00029 -0.00108 2.06028 R6 2.65717 0.00264 0.00328 0.00881 0.01209 2.66926 R7 2.65207 0.00875 0.00117 0.00974 0.01094 2.66300 R8 2.63148 0.00140 -0.00116 0.00094 -0.00023 2.63124 R9 2.05284 0.00107 -0.00031 0.00338 0.00307 2.05591 R10 2.64014 -0.00371 -0.00076 -0.00275 -0.00353 2.63661 R11 2.05136 0.00098 -0.00008 0.00338 0.00331 2.05467 R12 2.63290 0.00306 -0.00132 0.00925 0.00792 2.64082 R13 2.05265 0.00037 -0.00009 0.00105 0.00096 2.05360 R14 2.63174 -0.00014 0.00019 0.00003 0.00023 2.63197 R15 2.04878 0.00210 0.00004 0.00659 0.00663 2.05541 R16 2.01089 0.00955 -0.00484 0.04988 0.04504 2.05594 R17 2.65717 0.00264 0.00328 0.00881 0.01209 2.66926 R18 2.65207 0.00875 0.00117 0.00974 0.01094 2.66300 R19 2.63148 0.00140 -0.00116 0.00094 -0.00023 2.63124 R20 2.05284 0.00107 -0.00031 0.00338 0.00307 2.05591 R21 2.64014 -0.00371 -0.00076 -0.00275 -0.00353 2.63661 R22 2.05136 0.00098 -0.00008 0.00338 0.00331 2.05467 R23 2.63290 0.00306 -0.00132 0.00925 0.00792 2.64082 R24 2.05265 0.00037 -0.00009 0.00105 0.00096 2.05360 R25 2.63174 -0.00014 0.00019 0.00003 0.00023 2.63197 R26 2.04878 0.00210 0.00004 0.00659 0.00663 2.05541 R27 2.01089 0.00955 -0.00484 0.04988 0.04504 2.05594 A1 2.23281 0.06526 0.05939 0.09592 0.15530 2.38811 A2 2.03903 -0.03147 -0.03035 -0.04586 -0.07621 1.96282 A3 2.01043 -0.03389 -0.02920 -0.04966 -0.07886 1.93157 A4 2.23281 0.06526 0.05939 0.09592 0.15530 2.38811 A5 2.03903 -0.03147 -0.03035 -0.04586 -0.07621 1.96282 A6 2.01043 -0.03389 -0.02920 -0.04966 -0.07886 1.93157 A7 2.09512 -0.02117 -0.02422 -0.02751 -0.05168 2.04344 A8 2.12556 0.02906 0.03339 0.03704 0.07049 2.19605 A9 2.06162 -0.00814 -0.00964 -0.00905 -0.01873 2.04288 A10 2.11131 0.00592 0.00566 0.01063 0.01602 2.12733 A11 2.07848 -0.00275 -0.00241 -0.00255 -0.00506 2.07343 A12 2.09319 -0.00317 -0.00359 -0.00717 -0.01086 2.08233 A13 2.09705 -0.00020 0.00022 -0.00330 -0.00326 2.09379 A14 2.08982 0.00017 -0.00082 0.00200 0.00121 2.09103 A15 2.09621 0.00003 0.00053 0.00160 0.00216 2.09837 A16 2.08452 -0.00118 -0.00317 -0.00020 -0.00351 2.08101 A17 2.10019 0.00025 0.00213 -0.00172 0.00047 2.10066 A18 2.09848 0.00093 0.00102 0.00195 0.00303 2.10151 A19 2.10144 0.00168 0.00136 0.00384 0.00501 2.10645 A20 2.09396 -0.00054 -0.00013 0.00105 0.00088 2.09484 A21 2.08771 -0.00113 -0.00133 -0.00451 -0.00589 2.08182 A22 2.10973 0.00188 0.00472 0.00058 0.00509 2.11482 A23 2.07138 0.00411 0.00624 0.01563 0.02173 2.09311 A24 2.10208 -0.00598 -0.01116 -0.01636 -0.02761 2.07447 A25 2.09512 -0.02117 -0.02422 -0.02751 -0.05168 2.04344 A26 2.12556 0.02906 0.03339 0.03704 0.07049 2.19605 A27 2.06162 -0.00814 -0.00964 -0.00905 -0.01873 2.04288 A28 2.11131 0.00592 0.00566 0.01063 0.01602 2.12733 A29 2.07848 -0.00275 -0.00241 -0.00255 -0.00506 2.07343 A30 2.09319 -0.00317 -0.00359 -0.00717 -0.01086 2.08233 A31 2.09705 -0.00020 0.00022 -0.00330 -0.00326 2.09379 A32 2.08982 0.00017 -0.00082 0.00200 0.00121 2.09103 A33 2.09621 0.00003 0.00053 0.00160 0.00216 2.09837 A34 2.08452 -0.00118 -0.00317 -0.00020 -0.00351 2.08101 A35 2.10019 0.00025 0.00213 -0.00172 0.00047 2.10066 A36 2.09848 0.00093 0.00102 0.00195 0.00303 2.10151 A37 2.10144 0.00168 0.00136 0.00384 0.00501 2.10645 A38 2.09396 -0.00054 -0.00013 0.00105 0.00088 2.09484 A39 2.08771 -0.00113 -0.00133 -0.00451 -0.00589 2.08182 A40 2.10973 0.00188 0.00472 0.00058 0.00509 2.11482 A41 2.07138 0.00411 0.00624 0.01563 0.02173 2.09311 A42 2.10208 -0.00598 -0.01116 -0.01636 -0.02761 2.07447 D1 -0.23562 -0.01916 -0.05314 0.16582 0.11268 -0.12294 D2 2.95448 -0.01528 -0.04792 0.15707 0.10915 3.06363 D3 2.95448 -0.01528 -0.04792 0.15707 0.10915 3.06363 D4 -0.13861 -0.01141 -0.04270 0.14832 0.10562 -0.03299 D5 2.80324 -0.00807 -0.04290 0.07699 0.03405 2.83728 D6 -0.38449 -0.01472 -0.05389 0.08911 0.03526 -0.34923 D7 -0.38619 -0.01189 -0.04813 0.08562 0.03746 -0.34873 D8 2.70927 -0.01854 -0.05912 0.09775 0.03867 2.74794 D9 2.80324 -0.00807 -0.04290 0.07699 0.03405 2.83728 D10 -0.38449 -0.01472 -0.05389 0.08911 0.03526 -0.34923 D11 -0.38619 -0.01189 -0.04813 0.08562 0.03746 -0.34873 D12 2.70927 -0.01854 -0.05912 0.09775 0.03867 2.74794 D13 3.12978 -0.00228 0.00964 -0.04663 -0.03715 3.09263 D14 -0.03330 -0.00277 -0.00353 0.00261 -0.00097 -0.03427 D15 0.03265 0.00314 0.01867 -0.05955 -0.04072 -0.00807 D16 -3.13043 0.00264 0.00550 -0.01032 -0.00454 -3.13496 D17 -3.09964 0.00351 0.00233 -0.00035 0.00154 -3.09810 D18 0.04476 0.00084 -0.01802 0.05977 0.04208 0.08684 D19 -0.00333 -0.00338 -0.00896 0.01105 0.00191 -0.00142 D20 3.14107 -0.00604 -0.02931 0.07118 0.04245 -3.09967 D21 -0.03590 -0.00093 -0.01333 0.05595 0.04268 0.00678 D22 3.12147 -0.00084 -0.00854 0.03386 0.02545 -3.13627 D23 3.12736 -0.00043 -0.00008 0.00625 0.00625 3.13360 D24 0.00154 -0.00034 0.00471 -0.01584 -0.01098 -0.00945 D25 0.00915 -0.00131 -0.00248 -0.00273 -0.00502 0.00413 D26 -3.13038 0.00026 0.00241 -0.01426 -0.01164 3.14116 D27 3.13491 -0.00140 -0.00730 0.01944 0.01228 -3.13600 D28 -0.00462 0.00018 -0.00241 0.00791 0.00565 0.00103 D29 0.01997 0.00099 0.01197 -0.04566 -0.03350 -0.01354 D30 -3.13478 0.00240 0.00569 -0.01282 -0.00694 3.14147 D31 -3.12369 -0.00059 0.00710 -0.03415 -0.02688 3.13262 D32 0.00475 0.00082 0.00082 -0.00130 -0.00031 0.00444 D33 -0.02289 0.00141 -0.00616 0.04154 0.03513 0.01225 D34 3.11584 0.00414 0.01430 -0.01960 -0.00490 3.11095 D35 3.13182 -0.00000 0.00008 0.00877 0.00871 3.14053 D36 -0.01264 0.00273 0.02054 -0.05236 -0.03132 -0.04396 D37 3.12978 -0.00228 0.00964 -0.04663 -0.03715 3.09263 D38 -0.03330 -0.00277 -0.00353 0.00261 -0.00097 -0.03427 D39 0.03265 0.00314 0.01867 -0.05955 -0.04072 -0.00807 D40 -3.13043 0.00264 0.00550 -0.01032 -0.00454 -3.13496 D41 -3.09964 0.00351 0.00233 -0.00035 0.00154 -3.09810 D42 0.04476 0.00084 -0.01802 0.05977 0.04208 0.08684 D43 -0.00333 -0.00338 -0.00896 0.01105 0.00191 -0.00142 D44 3.14107 -0.00604 -0.02931 0.07118 0.04245 -3.09967 D45 -0.03590 -0.00093 -0.01333 0.05595 0.04268 0.00678 D46 3.12147 -0.00084 -0.00854 0.03386 0.02545 -3.13627 D47 3.12736 -0.00043 -0.00008 0.00625 0.00625 3.13360 D48 0.00154 -0.00034 0.00471 -0.01584 -0.01098 -0.00945 D49 0.00915 -0.00131 -0.00248 -0.00273 -0.00502 0.00413 D50 -3.13038 0.00026 0.00241 -0.01426 -0.01164 3.14116 D51 3.13491 -0.00140 -0.00730 0.01944 0.01228 -3.13600 D52 -0.00462 0.00018 -0.00241 0.00791 0.00565 0.00103 D53 0.01997 0.00099 0.01197 -0.04566 -0.03350 -0.01354 D54 -3.13478 0.00240 0.00569 -0.01282 -0.00694 3.14147 D55 -3.12369 -0.00059 0.00710 -0.03415 -0.02688 3.13262 D56 0.00475 0.00082 0.00082 -0.00130 -0.00031 0.00444 D57 -0.02289 0.00141 -0.00616 0.04154 0.03513 0.01225 D58 3.11584 0.00414 0.01430 -0.01960 -0.00490 3.11095 D59 3.13182 -0.00000 0.00008 0.00877 0.00871 3.14053 D60 -0.01264 0.00273 0.02054 -0.05236 -0.03132 -0.04396 Item Value Threshold Converged? Maximum Force 0.065265 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 1.493580 0.001800 NO RMS Displacement 0.499995 0.001200 NO Predicted change in Energy=-5.837132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154145 -0.017457 -0.000156 2 6 0 -0.154092 0.017921 1.361085 3 6 0 0.855478 -0.017703 2.440595 4 6 0 0.444971 0.419149 3.719592 5 6 0 1.296210 0.373969 4.820551 6 6 0 2.598324 -0.105742 4.675450 7 6 0 3.032440 -0.531782 3.417302 8 6 0 2.175526 -0.495990 2.319917 9 1 0 2.553242 -0.807554 1.348370 10 1 0 4.044964 -0.907964 3.289529 11 1 0 3.268216 -0.143452 5.530307 12 1 0 0.943269 0.714477 5.790951 13 1 0 -0.570589 0.788160 3.846403 14 1 0 -1.161454 0.046875 1.777056 15 6 0 0.855528 0.015124 -1.079665 16 6 0 0.443706 -0.420489 -2.358662 17 6 0 1.295077 -0.377875 -3.459621 18 6 0 2.598630 0.097910 -3.314520 19 6 0 3.034029 0.522640 -2.056373 20 6 0 2.177011 0.489430 -0.958987 21 1 0 2.555665 0.799855 0.012559 22 1 0 4.047682 0.895768 -1.928599 23 1 0 3.268634 0.133601 -4.169378 24 1 0 0.941112 -0.717317 -4.430022 25 1 0 -0.572962 -0.786436 -2.485474 26 1 0 -1.161590 -0.043374 -0.416127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361701 0.000000 3 C 2.641326 1.478459 0.000000 4 C 3.792899 2.466255 1.412511 0.000000 5 C 5.049352 3.768030 2.451906 1.392394 0.000000 6 C 5.426340 4.309999 2.835460 2.413732 1.395233 7 C 4.700838 3.831995 2.440778 2.773201 2.409146 8 C 3.322514 2.571105 1.409201 2.406530 2.789838 9 H 3.126135 2.830411 2.167769 3.401808 3.877134 10 H 5.408100 4.712561 3.418490 3.860846 3.397503 11 H 6.504956 5.396355 3.922173 3.400871 2.158769 12 H 5.939442 4.616612 3.430551 2.150826 1.087286 13 H 3.952020 2.635060 2.158560 1.087940 2.146033 14 H 2.043843 1.090252 2.124258 2.548065 3.925553 15 C 1.478459 2.641326 3.520413 4.833700 5.927523 16 C 2.466255 3.792899 4.833700 6.135972 7.273172 17 C 3.768030 5.049352 5.927523 7.273172 8.314236 18 C 4.309999 5.426340 6.014424 7.363435 8.243294 19 C 3.831995 4.700838 5.026009 6.330537 7.094660 20 C 2.571105 3.322514 3.682498 4.989389 5.847410 21 H 2.830411 3.126135 3.074799 4.282762 4.988425 22 H 4.712561 5.408100 5.487664 6.716305 7.307113 23 H 5.396355 6.504956 7.038320 8.383939 9.206902 24 H 4.616612 5.939442 6.906676 8.243416 9.321486 25 H 2.635060 3.952020 5.186284 6.402535 7.630095 26 H 1.090252 2.043843 3.497154 4.460844 5.799806 6 7 8 9 10 6 C 0.000000 7 C 1.397463 0.000000 8 C 2.424786 1.392780 0.000000 9 H 3.400592 2.141532 1.087954 0.000000 10 H 2.158032 1.087678 2.145849 2.450186 0.000000 11 H 1.086720 2.161291 3.409525 4.294277 2.491767 12 H 2.157848 3.398824 3.877082 4.964385 4.302318 13 H 3.395348 3.861113 3.394164 4.306367 4.948765 14 H 4.749727 4.540264 3.424155 3.835725 5.505096 15 C 6.014424 5.026009 3.682498 3.074799 5.487664 16 C 7.363435 6.330537 4.989389 4.282762 6.716305 17 C 8.243294 7.094660 5.847410 4.988425 7.307113 18 C 7.992565 6.775112 5.681427 4.750208 6.834993 19 C 6.775112 5.574310 4.574554 3.686848 5.625592 20 C 5.681427 4.574554 3.423780 2.673503 4.846839 21 H 4.750208 3.686848 2.673503 2.090015 3.984117 22 H 6.834993 5.625592 4.846839 3.984117 5.521080 23 H 8.873419 7.619464 6.610765 5.642969 7.571185 24 H 9.275235 8.123335 6.865453 5.999744 8.322362 25 H 7.861248 6.921455 5.543494 4.946914 7.395314 26 H 6.329691 5.702947 4.339025 4.182989 6.448845 11 12 13 14 15 11 H 0.000000 12 H 2.491858 0.000000 13 H 4.294166 2.465454 0.000000 14 H 5.809053 4.581147 2.276142 0.000000 15 C 7.038320 6.906676 5.186284 3.497154 0.000000 16 C 8.383939 8.243416 6.402535 4.460844 1.412511 17 C 9.206902 9.321486 7.630095 5.799806 2.451906 18 C 8.873419 9.275235 7.861248 6.329691 2.835460 19 C 7.619464 8.123335 6.921455 5.702947 2.440778 20 C 6.610765 6.865453 5.543494 4.339025 1.409201 21 H 5.642969 5.999744 4.946914 4.182989 2.167769 22 H 7.571185 8.322362 7.395314 6.448845 3.418490 23 H 9.703641 10.244652 8.911836 7.415745 3.922173 24 H 10.244652 10.320772 8.546983 6.597923 3.430551 25 H 8.911836 8.546983 6.524724 4.382909 2.158560 26 H 7.415745 6.597923 4.382909 2.195039 2.124258 16 17 18 19 20 16 C 0.000000 17 C 1.392394 0.000000 18 C 2.413732 1.395233 0.000000 19 C 2.773201 2.409146 1.397463 0.000000 20 C 2.406530 2.789838 2.424786 1.392780 0.000000 21 H 3.401808 3.877134 3.400592 2.141532 1.087954 22 H 3.860846 3.397503 2.158032 1.087678 2.145849 23 H 3.400871 2.158769 1.086720 2.161291 3.409525 24 H 2.150826 1.087286 2.157848 3.398824 3.877082 25 H 1.087940 2.146033 3.395348 3.861113 3.394164 26 H 2.548065 3.925553 4.749727 4.540264 3.424155 21 22 23 24 25 21 H 0.000000 22 H 2.450186 0.000000 23 H 4.294277 2.491767 0.000000 24 H 4.964385 4.302318 2.491858 0.000000 25 H 4.306367 4.948765 4.294166 2.465454 0.000000 26 H 3.835725 5.505096 5.809053 4.581147 2.276142 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.017333 -0.680630 -1.624416 2 6 0 0.017333 0.680630 -1.624416 3 6 0 -0.017333 1.760121 -0.614793 4 6 0 0.418231 3.039346 -1.025958 5 6 0 0.373758 4.140282 -0.174652 6 6 0 -0.103914 3.994931 1.128183 7 6 0 -0.528642 2.736562 1.562941 8 6 0 -0.493568 1.639195 0.705974 9 1 0 -0.804054 0.667485 1.084159 10 1 0 -0.903230 2.608593 2.576031 11 1 0 -0.141062 4.849769 1.798132 12 1 0 0.713227 5.110860 -0.528105 13 1 0 0.785644 3.166349 -2.042073 14 1 0 0.044551 1.096615 -2.631821 15 6 0 0.017333 -1.760121 -0.614793 16 6 0 -0.418231 -3.039346 -1.025958 17 6 0 -0.373758 -4.140282 -0.174652 18 6 0 0.103914 -3.994931 1.128183 19 6 0 0.528642 -2.736562 1.562941 20 6 0 0.493568 -1.639195 0.705974 21 1 0 0.804054 -0.667485 1.084159 22 1 0 0.903230 -2.608593 2.576031 23 1 0 0.141062 -4.849769 1.798132 24 1 0 -0.713227 -5.110860 -0.528105 25 1 0 -0.785644 -3.166349 -2.042073 26 1 0 -0.044551 -1.096615 -2.631821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8696184 0.3349610 0.2924819 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.3331348372 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.32D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.000000 0.000000 0.005966 Ang= 0.68 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999847 0.000000 -0.000000 0.017519 Ang= 2.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.698353235 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 0.001695349 0.001738763 0.002926402 2 6 0.001690100 -0.001743865 -0.002926402 3 6 0.000845547 0.002461812 -0.002315020 4 6 -0.002031625 -0.002572754 -0.001170645 5 6 0.000088027 0.000756611 -0.000690515 6 6 0.000857216 -0.000074683 -0.000746810 7 6 0.000277582 -0.001195902 0.001257838 8 6 0.001250193 0.003095284 -0.005621782 9 1 -0.002654490 -0.002876999 0.002758197 10 1 -0.000373872 0.000324707 0.000135297 11 1 0.000061632 -0.000118472 -0.000168401 12 1 -0.000031439 -0.000030532 -0.000368674 13 1 0.000057117 -0.000122682 -0.000167934 14 1 -0.000037860 0.000855261 -0.000025164 15 6 0.000838123 -0.002464349 0.002315020 16 6 -0.002023861 0.002578866 0.001170645 17 6 0.000085746 -0.000756873 0.000690515 18 6 0.000857437 0.000072099 0.000746810 19 6 0.000281185 0.001195060 -0.001257838 20 6 0.001240857 -0.003099038 0.005621782 21 1 -0.002645806 0.002884987 -0.002758197 22 1 -0.000374849 -0.000323579 -0.000135297 23 1 0.000061989 0.000118286 0.000168401 24 1 -0.000031347 0.000030626 0.000368674 25 1 0.000057486 0.000122509 0.000167934 26 1 -0.000040438 -0.000855143 0.000025164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621782 RMS 0.001687545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010937551 RMS 0.002324701 Search for a local minimum. Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 3 DE= 7.72D-04 DEPred=-5.84D-03 R=-1.32D-01 Trust test=-1.32D-01 RLast= 5.58D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55824. Iteration 1 RMS(Cart)= 0.18247541 RMS(Int)= 0.00640964 Iteration 2 RMS(Cart)= 0.01277368 RMS(Int)= 0.00006018 Iteration 3 RMS(Cart)= 0.00006421 RMS(Int)= 0.00005535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005535 ClnCor: largest displacement from symmetrization is 5.55D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57324 -0.01008 -0.01014 0.00000 -0.01014 2.56310 R2 2.79388 -0.00630 -0.01646 0.00000 -0.01646 2.77743 R3 2.06028 0.00005 -0.00000 0.00000 -0.00000 2.06028 R4 2.79388 -0.00630 -0.01646 0.00000 -0.01646 2.77743 R5 2.06028 0.00005 -0.00000 0.00000 -0.00000 2.06028 R6 2.66926 -0.00264 -0.00424 0.00000 -0.00423 2.66503 R7 2.66300 -0.00117 -0.00521 0.00000 -0.00523 2.65778 R8 2.63124 -0.00017 -0.00076 0.00000 -0.00073 2.63051 R9 2.05591 -0.00011 -0.00195 0.00000 -0.00195 2.05395 R10 2.63661 0.00111 0.00139 0.00000 0.00141 2.63802 R11 2.05467 -0.00033 -0.00190 0.00000 -0.00190 2.05277 R12 2.64082 -0.00073 -0.00544 0.00000 -0.00544 2.63538 R13 2.05360 -0.00009 -0.00060 0.00000 -0.00060 2.05300 R14 2.63197 0.00025 0.00002 0.00000 -0.00001 2.63197 R15 2.05541 -0.00048 -0.00367 0.00000 -0.00367 2.05174 R16 2.05594 -0.00256 -0.02886 0.00000 -0.02886 2.02708 R17 2.66926 -0.00264 -0.00424 0.00000 -0.00423 2.66503 R18 2.66300 -0.00117 -0.00521 0.00000 -0.00523 2.65778 R19 2.63124 -0.00017 -0.00076 0.00000 -0.00073 2.63051 R20 2.05591 -0.00011 -0.00195 0.00000 -0.00195 2.05395 R21 2.63661 0.00111 0.00139 0.00000 0.00141 2.63802 R22 2.05467 -0.00033 -0.00190 0.00000 -0.00190 2.05277 R23 2.64082 -0.00073 -0.00544 0.00000 -0.00544 2.63538 R24 2.05360 -0.00009 -0.00060 0.00000 -0.00060 2.05300 R25 2.63197 0.00025 0.00002 0.00000 -0.00001 2.63197 R26 2.05541 -0.00048 -0.00367 0.00000 -0.00367 2.05174 R27 2.05594 -0.00256 -0.02886 0.00000 -0.02886 2.02708 A1 2.38811 -0.01094 -0.04117 0.00000 -0.04117 2.34695 A2 1.96282 0.00547 0.01928 0.00000 0.01929 1.98211 A3 1.93157 0.00546 0.02164 0.00000 0.02165 1.95321 A4 2.38811 -0.01094 -0.04117 0.00000 -0.04117 2.34695 A5 1.96282 0.00547 0.01928 0.00000 0.01929 1.98211 A6 1.93157 0.00546 0.02164 0.00000 0.02165 1.95321 A7 2.04344 0.00183 0.01028 0.00000 0.01027 2.05371 A8 2.19605 -0.00433 -0.01375 0.00000 -0.01377 2.18228 A9 2.04288 0.00248 0.00307 0.00000 0.00312 2.04600 A10 2.12733 -0.00163 -0.00461 0.00000 -0.00442 2.12291 A11 2.07343 0.00064 0.00098 0.00000 0.00104 2.07447 A12 2.08233 0.00100 0.00331 0.00000 0.00337 2.08570 A13 2.09379 0.00037 0.00199 0.00000 0.00211 2.09589 A14 2.09103 -0.00036 -0.00131 0.00000 -0.00134 2.08969 A15 2.09837 -0.00001 -0.00080 0.00000 -0.00083 2.09754 A16 2.08101 0.00018 -0.00047 0.00000 -0.00039 2.08062 A17 2.10066 0.00010 0.00137 0.00000 0.00134 2.10200 A18 2.10151 -0.00028 -0.00091 0.00000 -0.00094 2.10057 A19 2.10645 -0.00069 -0.00175 0.00000 -0.00168 2.10476 A20 2.09484 0.00022 -0.00059 0.00000 -0.00056 2.09428 A21 2.08182 0.00047 0.00227 0.00000 0.00230 2.08412 A22 2.11482 -0.00069 0.00078 0.00000 0.00095 2.11577 A23 2.09311 -0.00025 -0.00735 0.00000 -0.00719 2.08592 A24 2.07447 0.00101 0.00686 0.00000 0.00702 2.08149 A25 2.04344 0.00183 0.01028 0.00000 0.01027 2.05371 A26 2.19605 -0.00433 -0.01375 0.00000 -0.01377 2.18228 A27 2.04288 0.00248 0.00307 0.00000 0.00312 2.04600 A28 2.12733 -0.00163 -0.00461 0.00000 -0.00442 2.12291 A29 2.07343 0.00064 0.00098 0.00000 0.00104 2.07447 A30 2.08233 0.00100 0.00331 0.00000 0.00337 2.08570 A31 2.09379 0.00037 0.00199 0.00000 0.00211 2.09589 A32 2.09103 -0.00036 -0.00131 0.00000 -0.00134 2.08969 A33 2.09837 -0.00001 -0.00080 0.00000 -0.00083 2.09754 A34 2.08101 0.00018 -0.00047 0.00000 -0.00039 2.08062 A35 2.10066 0.00010 0.00137 0.00000 0.00134 2.10200 A36 2.10151 -0.00028 -0.00091 0.00000 -0.00094 2.10057 A37 2.10645 -0.00069 -0.00175 0.00000 -0.00168 2.10476 A38 2.09484 0.00022 -0.00059 0.00000 -0.00056 2.09428 A39 2.08182 0.00047 0.00227 0.00000 0.00230 2.08412 A40 2.11482 -0.00069 0.00078 0.00000 0.00095 2.11577 A41 2.09311 -0.00025 -0.00735 0.00000 -0.00719 2.08592 A42 2.07447 0.00101 0.00686 0.00000 0.00702 2.08149 D1 -0.12294 -0.00114 -0.10364 0.00000 -0.10364 -0.22658 D2 3.06363 -0.00144 -0.09767 0.00000 -0.09767 2.96596 D3 3.06363 -0.00144 -0.09767 0.00000 -0.09767 2.96596 D4 -0.03299 -0.00174 -0.09170 0.00000 -0.09170 -0.12469 D5 2.83728 -0.00092 -0.05190 0.00000 -0.05189 2.78539 D6 -0.34923 -0.00144 -0.06100 0.00000 -0.06100 -0.41024 D7 -0.34873 -0.00061 -0.05781 0.00000 -0.05780 -0.40653 D8 2.74794 -0.00113 -0.06691 0.00000 -0.06691 2.68102 D9 2.83728 -0.00092 -0.05190 0.00000 -0.05189 2.78539 D10 -0.34923 -0.00144 -0.06100 0.00000 -0.06100 -0.41024 D11 -0.34873 -0.00061 -0.05781 0.00000 -0.05780 -0.40653 D12 2.74794 -0.00113 -0.06691 0.00000 -0.06691 2.68102 D13 3.09263 0.00039 0.02813 0.00000 0.02817 3.12080 D14 -0.03427 -0.00026 -0.00216 0.00000 -0.00215 -0.03641 D15 -0.00807 0.00104 0.03704 0.00000 0.03703 0.02896 D16 -3.13496 0.00039 0.00675 0.00000 0.00672 -3.12825 D17 -3.09810 0.00011 0.00093 0.00000 0.00101 -3.09709 D18 0.08684 -0.00183 -0.03730 0.00000 -0.03735 0.04949 D19 -0.00142 -0.00042 -0.00794 0.00000 -0.00790 -0.00932 D20 -3.09967 -0.00236 -0.04617 0.00000 -0.04626 3.13726 D21 0.00678 -0.00079 -0.03404 0.00000 -0.03404 -0.02726 D22 -3.13627 -0.00051 -0.02076 0.00000 -0.02076 3.12616 D23 3.13360 -0.00014 -0.00355 0.00000 -0.00355 3.13005 D24 -0.00945 0.00015 0.00974 0.00000 0.00973 0.00028 D25 0.00413 -0.00011 0.00090 0.00000 0.00088 0.00502 D26 3.14116 0.00039 0.00835 0.00000 0.00832 -3.13371 D27 -3.13600 -0.00040 -0.01245 0.00000 -0.01245 3.13474 D28 0.00103 0.00010 -0.00500 0.00000 -0.00502 -0.00399 D29 -0.01354 0.00072 0.02788 0.00000 0.02786 0.01432 D30 3.14147 0.00067 0.00823 0.00000 0.00821 -3.13351 D31 3.13262 0.00022 0.02044 0.00000 0.02043 -3.13014 D32 0.00444 0.00017 0.00080 0.00000 0.00077 0.00521 D33 0.01225 -0.00044 -0.02434 0.00000 -0.02429 -0.01204 D34 3.11095 0.00145 0.01369 0.00000 0.01363 3.12458 D35 3.14053 -0.00039 -0.00480 0.00000 -0.00477 3.13576 D36 -0.04396 0.00150 0.03323 0.00000 0.03315 -0.01081 D37 3.09263 0.00039 0.02813 0.00000 0.02817 3.12080 D38 -0.03427 -0.00026 -0.00216 0.00000 -0.00215 -0.03641 D39 -0.00807 0.00104 0.03704 0.00000 0.03703 0.02896 D40 -3.13496 0.00039 0.00675 0.00000 0.00672 -3.12825 D41 -3.09810 0.00011 0.00093 0.00000 0.00101 -3.09709 D42 0.08684 -0.00183 -0.03730 0.00000 -0.03735 0.04949 D43 -0.00142 -0.00042 -0.00794 0.00000 -0.00790 -0.00932 D44 -3.09967 -0.00236 -0.04617 0.00000 -0.04626 3.13726 D45 0.00678 -0.00079 -0.03404 0.00000 -0.03404 -0.02726 D46 -3.13627 -0.00051 -0.02076 0.00000 -0.02076 3.12616 D47 3.13360 -0.00014 -0.00355 0.00000 -0.00355 3.13005 D48 -0.00945 0.00015 0.00974 0.00000 0.00973 0.00028 D49 0.00413 -0.00011 0.00090 0.00000 0.00088 0.00502 D50 3.14116 0.00039 0.00835 0.00000 0.00832 -3.13371 D51 -3.13600 -0.00040 -0.01245 0.00000 -0.01245 3.13474 D52 0.00103 0.00010 -0.00500 0.00000 -0.00502 -0.00399 D53 -0.01354 0.00072 0.02788 0.00000 0.02786 0.01432 D54 3.14147 0.00067 0.00823 0.00000 0.00821 -3.13351 D55 3.13262 0.00022 0.02044 0.00000 0.02043 -3.13014 D56 0.00444 0.00017 0.00080 0.00000 0.00077 0.00521 D57 0.01225 -0.00044 -0.02434 0.00000 -0.02429 -0.01204 D58 3.11095 0.00145 0.01369 0.00000 0.01363 3.12458 D59 3.14053 -0.00039 -0.00480 0.00000 -0.00477 3.13576 D60 -0.04396 0.00150 0.03323 0.00000 0.03315 -0.01081 Item Value Threshold Converged? Maximum Force 0.010938 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.551393 0.001800 NO RMS Displacement 0.188980 0.001200 NO Predicted change in Energy=-1.237110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233758 -0.034092 0.003173 2 6 0 -0.233654 0.034797 1.357756 3 6 0 0.808358 -0.032892 2.392066 4 6 0 0.507945 0.505305 3.660514 5 6 0 1.424684 0.463299 4.707177 6 6 0 2.665369 -0.150574 4.526559 7 6 0 2.972903 -0.712191 3.287660 8 6 0 2.063047 -0.648654 2.235067 9 1 0 2.328029 -1.073906 1.286595 10 1 0 3.931167 -1.199407 3.135427 11 1 0 3.382251 -0.193051 5.341753 12 1 0 1.166220 0.900200 5.667548 13 1 0 -0.459452 0.976139 3.814867 14 1 0 -1.230906 0.120620 1.789927 15 6 0 0.808453 0.030456 -1.031136 16 6 0 0.506419 -0.506834 -2.299584 17 6 0 1.423281 -0.467591 -3.346247 18 6 0 2.665811 0.142539 -3.165629 19 6 0 2.975036 0.703228 -1.926730 20 6 0 2.064993 0.642433 -0.874137 21 1 0 2.331255 1.066884 0.074334 22 1 0 3.934764 1.187553 -1.774497 23 1 0 3.382817 0.182856 -3.980823 24 1 0 1.163501 -0.903711 -4.306618 25 1 0 -0.462392 -0.974750 -2.453938 26 1 0 -1.231264 -0.116909 -0.428998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356334 0.000000 3 C 2.606303 1.469750 0.000000 4 C 3.770572 2.464556 1.410271 0.000000 5 C 5.012532 3.761957 2.446590 1.392006 0.000000 6 C 5.373967 4.298838 2.831678 2.415511 1.395980 7 C 4.640080 3.816350 2.439014 2.774408 2.407029 8 C 3.261035 2.551787 1.406434 2.404551 2.784830 9 H 3.048136 2.792222 2.148296 3.382618 3.857384 10 H 5.339997 4.693517 3.415447 3.860079 3.393736 11 H 6.449901 5.385064 3.918065 3.402338 2.159988 12 H 5.909144 4.613337 3.424545 2.148827 1.086278 13 H 3.949749 2.640929 2.156351 1.086906 2.146903 14 H 2.052006 1.090252 2.131838 2.582765 3.959790 15 C 1.469750 2.606303 3.423788 4.725184 5.787515 16 C 2.464556 3.770572 4.725184 6.045427 7.132957 17 C 3.761957 5.012532 5.787515 7.132957 8.107047 18 C 4.298838 5.373967 5.862498 7.168278 7.976488 19 C 3.816350 4.640080 4.887573 6.110892 6.816882 20 C 2.551787 3.261035 3.564166 4.796484 5.620779 21 H 2.792222 3.048136 2.983388 4.062082 4.759140 22 H 4.693517 5.339997 5.350154 6.461261 6.988358 23 H 5.385064 6.449901 6.876635 8.170612 8.910347 24 H 4.613337 5.909144 6.764379 8.117283 9.120606 25 H 2.640929 3.949749 5.097612 6.365424 7.543912 26 H 1.090252 2.052006 3.482171 4.487326 5.811281 6 7 8 9 10 6 C 0.000000 7 C 1.394583 0.000000 8 C 2.421118 1.392776 0.000000 9 H 3.385809 2.133298 1.072685 0.000000 10 H 2.153496 1.085736 2.145658 2.450302 0.000000 11 H 1.086400 2.157863 3.405785 4.281541 2.486350 12 H 2.157181 3.395259 3.871069 4.943647 4.297083 13 H 3.397130 3.861278 3.390977 4.285428 4.946936 14 H 4.769031 4.539690 3.411753 3.787644 5.495437 15 C 5.862498 4.887573 3.564166 2.983388 5.350154 16 C 7.168278 6.110892 4.796484 4.062082 6.461261 17 C 7.976488 6.816882 5.620779 4.759140 6.988358 18 C 7.697771 6.516886 5.491523 4.627757 6.565459 19 C 6.516886 5.403080 4.469884 3.728576 5.491779 20 C 5.491523 4.469884 3.366610 2.771962 4.790781 21 H 4.627757 3.728576 2.771962 2.460197 4.131111 22 H 6.565459 5.491779 4.790781 4.131111 5.459390 23 H 8.544089 7.334847 6.408626 5.517040 7.269963 24 H 8.991543 7.809205 6.608168 5.715692 7.945530 25 H 7.693470 6.695978 5.335817 4.667747 7.113004 26 H 6.304159 5.642953 4.269950 4.065423 6.366130 11 12 13 14 15 11 H 0.000000 12 H 2.492416 0.000000 13 H 4.296169 2.465969 0.000000 14 H 5.830529 4.624921 2.329686 0.000000 15 C 6.876635 6.764379 5.097612 3.482171 0.000000 16 C 8.170612 8.117283 6.365424 4.487326 1.410271 17 C 8.910347 9.120606 7.543912 5.811281 2.446590 18 C 8.544089 8.991543 7.693470 6.304159 2.831678 19 C 7.334847 7.809205 6.695978 5.642953 2.439014 20 C 6.408626 6.608168 5.335817 4.269950 1.406434 21 H 5.517040 5.715692 4.667747 4.065423 2.148296 22 H 7.269963 7.945530 7.113004 6.366130 3.415447 23 H 9.330152 9.925672 8.727263 7.388631 3.918065 24 H 9.925672 10.135981 8.492723 6.629503 3.424545 25 H 8.727263 8.492723 6.565355 4.449813 2.156351 26 H 7.388631 6.629503 4.449813 2.231602 2.131838 16 17 18 19 20 16 C 0.000000 17 C 1.392006 0.000000 18 C 2.415511 1.395980 0.000000 19 C 2.774408 2.407029 1.394583 0.000000 20 C 2.404551 2.784830 2.421118 1.392776 0.000000 21 H 3.382618 3.857384 3.385809 2.133298 1.072685 22 H 3.860079 3.393736 2.153496 1.085736 2.145658 23 H 3.402338 2.159988 1.086400 2.157863 3.405785 24 H 2.148827 1.086278 2.157181 3.395259 3.871069 25 H 1.086906 2.146903 3.397130 3.861278 3.390977 26 H 2.582765 3.959790 4.769031 4.539690 3.411753 21 22 23 24 25 21 H 0.000000 22 H 2.450302 0.000000 23 H 4.281541 2.486350 0.000000 24 H 4.943647 4.297083 2.492416 0.000000 25 H 4.285428 4.946936 4.296169 2.465969 0.000000 26 H 3.787644 5.495437 5.830529 4.624921 2.329686 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.033659 -0.677331 -1.699846 2 6 0 0.033659 0.677331 -1.699846 3 6 0 -0.033659 1.711563 -0.657734 4 6 0 0.502614 2.980634 -0.958958 5 6 0 0.460775 4.027249 -0.042156 6 6 0 -0.151017 3.845921 1.199452 7 6 0 -0.710734 2.606372 1.507832 8 6 0 -0.647347 1.553852 0.597882 9 1 0 -1.071098 0.604889 0.863504 10 1 0 -1.196328 2.453576 2.466830 11 1 0 -0.193360 4.661067 1.916397 12 1 0 0.896172 4.988126 -0.301279 13 1 0 0.971809 3.135532 -1.927063 14 1 0 0.117478 1.109599 -2.697226 15 6 0 0.033659 -1.711563 -0.657734 16 6 0 -0.502614 -2.980634 -0.958958 17 6 0 -0.460775 -4.027249 -0.042156 18 6 0 0.151017 -3.845921 1.199452 19 6 0 0.710734 -2.606372 1.507832 20 6 0 0.647347 -1.553852 0.597882 21 1 0 1.071098 -0.604889 0.863504 22 1 0 1.196328 -2.453576 2.466830 23 1 0 0.193360 -4.661067 1.916397 24 1 0 -0.896172 -4.988126 -0.301279 25 1 0 -0.971809 -3.135532 -1.927063 26 1 0 -0.117478 -1.109599 -2.697226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7684679 0.3530083 0.3096880 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.4048537582 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.33D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000000 0.000000 0.003267 Ang= 0.37 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 -0.002611 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.700303011 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 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 -0.001149181 0.002596494 0.002926399 2 6 -0.001157002 -0.002593018 -0.002926399 3 6 0.002010668 0.004576421 0.001931503 4 6 -0.000282276 0.000302930 -0.000696187 5 6 -0.000224480 -0.000676688 0.000321355 6 6 -0.000432802 0.000570692 0.001017070 7 6 0.000286363 0.000421836 -0.000958068 8 6 -0.001246458 0.003198578 0.003379562 9 1 0.001436185 -0.004734867 -0.007849546 10 1 0.000692463 -0.000528753 -0.000252648 11 1 -0.000041388 -0.000099913 0.000228845 12 1 -0.000140802 0.000216490 0.000363903 13 1 -0.000630452 0.000100265 0.000196268 14 1 -0.000271725 -0.001885194 0.000287182 15 6 0.001996866 -0.004582460 -0.001931503 16 6 -0.000283187 -0.000302078 0.000696187 17 6 -0.000222440 0.000677361 -0.000321355 18 6 -0.000434520 -0.000569385 -0.001017070 19 6 0.000285090 -0.000422697 0.000958068 20 6 -0.001256093 -0.003194807 -0.003379562 21 1 0.001450449 0.004730517 0.007849546 22 1 0.000694054 0.000526663 0.000252648 23 1 -0.000041086 0.000100037 -0.000228845 24 1 -0.000141454 -0.000216064 -0.000363903 25 1 -0.000630752 -0.000098364 -0.000196268 26 1 -0.000266041 0.001886004 -0.000287182 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849546 RMS 0.002049901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009425290 RMS 0.002167789 Search for a local minimum. Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 3 6 ITU= 0 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00862 0.01146 0.01636 0.01692 0.01860 Eigenvalues --- 0.01888 0.01952 0.01967 0.02037 0.02041 Eigenvalues --- 0.02067 0.02116 0.02123 0.02135 0.02135 Eigenvalues --- 0.02150 0.02151 0.02156 0.02160 0.02179 Eigenvalues --- 0.02180 0.03009 0.04100 0.15926 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16060 Eigenvalues --- 0.21993 0.21997 0.22000 0.22004 0.22050 Eigenvalues --- 0.23450 0.23537 0.24254 0.24961 0.33050 Eigenvalues --- 0.34827 0.34827 0.34904 0.35040 0.35041 Eigenvalues --- 0.35053 0.35054 0.35115 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.40492 0.40667 0.41220 Eigenvalues --- 0.41487 0.44010 0.44523 0.44655 0.45286 Eigenvalues --- 0.46067 0.46353 0.46910 0.46976 0.49468 Eigenvalues --- 0.74197 0.79348 RFO step: Lambda=-1.39940519D-03 EMin= 8.61949251D-03 Quartic linear search produced a step of 0.00827. Iteration 1 RMS(Cart)= 0.11095629 RMS(Int)= 0.00170081 Iteration 2 RMS(Cart)= 0.00314677 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00001044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 ClnCor: largest displacement from symmetrization is 3.54D-09 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56310 -0.00501 0.00007 -0.00515 -0.00509 2.55801 R2 2.77743 -0.00077 0.00011 0.00367 0.00377 2.78120 R3 2.06028 0.00021 0.00000 0.00027 0.00027 2.06054 R4 2.77743 -0.00077 0.00011 0.00367 0.00377 2.78120 R5 2.06028 0.00021 0.00000 0.00027 0.00027 2.06054 R6 2.66503 -0.00044 0.00003 -0.00299 -0.00296 2.66207 R7 2.65778 0.00079 0.00003 -0.00079 -0.00075 2.65702 R8 2.63051 0.00027 0.00001 0.00120 0.00120 2.63171 R9 2.05395 0.00063 0.00001 0.00052 0.00053 2.05448 R10 2.63802 0.00085 -0.00001 -0.00007 -0.00009 2.63794 R11 2.05277 0.00044 0.00001 0.00027 0.00028 2.05305 R12 2.63538 0.00226 0.00004 0.00184 0.00187 2.63725 R13 2.05300 0.00015 0.00000 0.00016 0.00017 2.05317 R14 2.63197 0.00036 -0.00000 -0.00066 -0.00065 2.63131 R15 2.05174 0.00088 0.00002 0.00055 0.00057 2.05232 R16 2.02708 0.00917 0.00019 0.00693 0.00712 2.03420 R17 2.66503 -0.00044 0.00003 -0.00299 -0.00296 2.66207 R18 2.65778 0.00079 0.00003 -0.00079 -0.00075 2.65702 R19 2.63051 0.00027 0.00001 0.00120 0.00120 2.63171 R20 2.05395 0.00063 0.00001 0.00052 0.00053 2.05448 R21 2.63802 0.00085 -0.00001 -0.00007 -0.00009 2.63794 R22 2.05277 0.00044 0.00001 0.00027 0.00028 2.05305 R23 2.63538 0.00226 0.00004 0.00184 0.00187 2.63725 R24 2.05300 0.00015 0.00000 0.00016 0.00017 2.05317 R25 2.63197 0.00036 -0.00000 -0.00066 -0.00065 2.63131 R26 2.05174 0.00088 0.00002 0.00055 0.00057 2.05232 R27 2.02708 0.00917 0.00019 0.00693 0.00712 2.03420 A1 2.34695 -0.00943 0.00027 -0.02934 -0.02907 2.31788 A2 1.98211 0.00481 -0.00013 0.01544 0.01531 1.99742 A3 1.95321 0.00461 -0.00014 0.01411 0.01396 1.96718 A4 2.34695 -0.00943 0.00027 -0.02934 -0.02907 2.31788 A5 1.98211 0.00481 -0.00013 0.01544 0.01531 1.99742 A6 1.95321 0.00461 -0.00014 0.01411 0.01396 1.96718 A7 2.05371 0.00283 -0.00007 0.01291 0.01284 2.06655 A8 2.18228 -0.00542 0.00009 -0.01868 -0.01860 2.16368 A9 2.04600 0.00258 -0.00002 0.00588 0.00587 2.05187 A10 2.12291 -0.00114 0.00003 -0.00330 -0.00328 2.11964 A11 2.07447 0.00062 -0.00001 0.00124 0.00123 2.07570 A12 2.08570 0.00052 -0.00002 0.00200 0.00198 2.08768 A13 2.09589 -0.00015 -0.00001 -0.00059 -0.00061 2.09528 A14 2.08969 0.00002 0.00001 0.00063 0.00064 2.09033 A15 2.09754 0.00013 0.00000 -0.00005 -0.00004 2.09750 A16 2.08062 0.00065 0.00000 0.00199 0.00199 2.08261 A17 2.10200 -0.00044 -0.00001 -0.00111 -0.00112 2.10088 A18 2.10057 -0.00021 0.00001 -0.00088 -0.00087 2.09970 A19 2.10476 -0.00037 0.00001 -0.00115 -0.00113 2.10363 A20 2.09428 0.00036 0.00000 0.00014 0.00013 2.09442 A21 2.08412 0.00001 -0.00001 0.00099 0.00097 2.08509 A22 2.11577 -0.00156 -0.00000 -0.00284 -0.00286 2.11291 A23 2.08592 0.00044 0.00005 -0.00156 -0.00155 2.08437 A24 2.08149 0.00112 -0.00004 0.00434 0.00426 2.08574 A25 2.05371 0.00283 -0.00007 0.01291 0.01284 2.06655 A26 2.18228 -0.00542 0.00009 -0.01868 -0.01860 2.16368 A27 2.04600 0.00258 -0.00002 0.00588 0.00587 2.05187 A28 2.12291 -0.00114 0.00003 -0.00330 -0.00328 2.11964 A29 2.07447 0.00062 -0.00001 0.00124 0.00123 2.07570 A30 2.08570 0.00052 -0.00002 0.00200 0.00198 2.08768 A31 2.09589 -0.00015 -0.00001 -0.00059 -0.00061 2.09528 A32 2.08969 0.00002 0.00001 0.00063 0.00064 2.09033 A33 2.09754 0.00013 0.00000 -0.00005 -0.00004 2.09750 A34 2.08062 0.00065 0.00000 0.00199 0.00199 2.08261 A35 2.10200 -0.00044 -0.00001 -0.00111 -0.00112 2.10088 A36 2.10057 -0.00021 0.00001 -0.00088 -0.00087 2.09970 A37 2.10476 -0.00037 0.00001 -0.00115 -0.00113 2.10363 A38 2.09428 0.00036 0.00000 0.00014 0.00013 2.09442 A39 2.08412 0.00001 -0.00001 0.00099 0.00097 2.08509 A40 2.11577 -0.00156 -0.00000 -0.00284 -0.00286 2.11291 A41 2.08592 0.00044 0.00005 -0.00156 -0.00155 2.08437 A42 2.08149 0.00112 -0.00004 0.00434 0.00426 2.08574 D1 -0.22658 0.00253 0.00068 0.03699 0.03767 -0.18890 D2 2.96596 0.00232 0.00064 0.03046 0.03110 2.99706 D3 2.96596 0.00232 0.00064 0.03046 0.03110 2.99706 D4 -0.12469 0.00211 0.00060 0.02392 0.02452 -0.10017 D5 2.78539 0.00015 0.00034 -0.07161 -0.07126 2.71414 D6 -0.41024 0.00008 0.00040 -0.06895 -0.06856 -0.47880 D7 -0.40653 0.00037 0.00038 -0.06510 -0.06471 -0.47124 D8 2.68102 0.00030 0.00044 -0.06244 -0.06201 2.61901 D9 2.78539 0.00015 0.00034 -0.07161 -0.07126 2.71414 D10 -0.41024 0.00008 0.00040 -0.06895 -0.06856 -0.47880 D11 -0.40653 0.00037 0.00038 -0.06510 -0.06471 -0.47124 D12 2.68102 0.00030 0.00044 -0.06244 -0.06201 2.61901 D13 3.12080 -0.00041 -0.00018 -0.00025 -0.00041 3.12038 D14 -0.03641 -0.00009 0.00001 -0.00458 -0.00454 -0.04096 D15 0.02896 -0.00009 -0.00024 -0.00189 -0.00215 0.02682 D16 -3.12825 0.00024 -0.00004 -0.00622 -0.00627 -3.13452 D17 -3.09709 -0.00009 -0.00001 0.00230 0.00232 -3.09477 D18 0.04949 -0.00060 0.00024 0.01692 0.01717 0.06666 D19 -0.00932 -0.00015 0.00005 0.00514 0.00520 -0.00412 D20 3.13726 -0.00067 0.00030 0.01977 0.02005 -3.12587 D21 -0.02726 0.00027 0.00022 -0.00333 -0.00310 -0.03036 D22 3.12616 0.00018 0.00014 -0.00228 -0.00214 3.12402 D23 3.13005 -0.00006 0.00002 0.00103 0.00106 3.13112 D24 0.00028 -0.00015 -0.00006 0.00208 0.00202 0.00230 D25 0.00502 -0.00014 -0.00001 0.00546 0.00545 0.01047 D26 -3.13371 0.00003 -0.00005 0.00276 0.00271 -3.13100 D27 3.13474 -0.00005 0.00008 0.00441 0.00449 3.13923 D28 -0.00399 0.00012 0.00003 0.00171 0.00175 -0.00224 D29 0.01432 -0.00009 -0.00018 -0.00222 -0.00240 0.01192 D30 -3.13351 0.00030 -0.00005 -0.00647 -0.00653 -3.14004 D31 -3.13014 -0.00026 -0.00013 0.00047 0.00034 -3.12979 D32 0.00521 0.00012 -0.00001 -0.00378 -0.00378 0.00143 D33 -0.01204 0.00024 0.00016 -0.00320 -0.00303 -0.01507 D34 3.12458 0.00075 -0.00009 -0.01781 -0.01791 3.10667 D35 3.13576 -0.00015 0.00003 0.00103 0.00108 3.13683 D36 -0.01081 0.00037 -0.00022 -0.01357 -0.01380 -0.02461 D37 3.12080 -0.00041 -0.00018 -0.00025 -0.00041 3.12038 D38 -0.03641 -0.00009 0.00001 -0.00458 -0.00454 -0.04096 D39 0.02896 -0.00009 -0.00024 -0.00189 -0.00215 0.02682 D40 -3.12825 0.00024 -0.00004 -0.00622 -0.00627 -3.13452 D41 -3.09709 -0.00009 -0.00001 0.00230 0.00232 -3.09477 D42 0.04949 -0.00060 0.00024 0.01692 0.01717 0.06666 D43 -0.00932 -0.00015 0.00005 0.00514 0.00520 -0.00412 D44 3.13726 -0.00067 0.00030 0.01977 0.02005 -3.12587 D45 -0.02726 0.00027 0.00022 -0.00333 -0.00310 -0.03036 D46 3.12616 0.00018 0.00014 -0.00228 -0.00214 3.12402 D47 3.13005 -0.00006 0.00002 0.00103 0.00106 3.13112 D48 0.00028 -0.00015 -0.00006 0.00208 0.00202 0.00230 D49 0.00502 -0.00014 -0.00001 0.00546 0.00545 0.01047 D50 -3.13371 0.00003 -0.00005 0.00276 0.00271 -3.13100 D51 3.13474 -0.00005 0.00008 0.00441 0.00449 3.13923 D52 -0.00399 0.00012 0.00003 0.00171 0.00175 -0.00224 D53 0.01432 -0.00009 -0.00018 -0.00222 -0.00240 0.01192 D54 -3.13351 0.00030 -0.00005 -0.00647 -0.00653 -3.14004 D55 -3.13014 -0.00026 -0.00013 0.00047 0.00034 -3.12979 D56 0.00521 0.00012 -0.00001 -0.00378 -0.00378 0.00143 D57 -0.01204 0.00024 0.00016 -0.00320 -0.00303 -0.01507 D58 3.12458 0.00075 -0.00009 -0.01781 -0.01791 3.10667 D59 3.13576 -0.00015 0.00003 0.00103 0.00108 3.13683 D60 -0.01081 0.00037 -0.00022 -0.01357 -0.01380 -0.02461 Item Value Threshold Converged? Maximum Force 0.009425 0.000450 NO RMS Force 0.002168 0.000300 NO Maximum Displacement 0.285622 0.001800 NO RMS Displacement 0.110800 0.001200 NO Predicted change in Energy=-7.322172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306449 -0.026124 0.004166 2 6 0 -0.306369 0.027048 1.356764 3 6 0 0.768510 -0.037047 2.360042 4 6 0 0.544490 0.550549 3.620596 5 6 0 1.508105 0.505016 4.624997 6 6 0 2.713755 -0.164028 4.407223 7 6 0 2.944588 -0.772259 3.172559 8 6 0 1.990783 -0.702752 2.160489 9 1 0 2.199360 -1.150006 1.203822 10 1 0 3.878131 -1.296936 2.991752 11 1 0 3.465113 -0.211201 5.190608 12 1 0 1.313001 0.981510 5.581662 13 1 0 -0.395975 1.065191 3.801270 14 1 0 -1.297680 0.095922 1.805666 15 6 0 0.768618 0.034731 -0.999113 16 6 0 0.542828 -0.552188 -2.259667 17 6 0 1.506576 -0.509559 -3.264067 18 6 0 2.714237 0.155847 -3.046294 19 6 0 2.946902 0.763381 -1.811630 20 6 0 1.992892 0.696748 -0.799559 21 1 0 2.202816 1.143372 0.157108 22 1 0 3.882023 1.285241 -1.630822 23 1 0 3.465734 0.200756 -3.829679 24 1 0 1.310037 -0.985463 -4.220733 25 1 0 -0.399184 -1.063992 -2.440340 26 1 0 -1.297963 -0.092010 -0.444736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353642 0.000000 3 C 2.589558 1.471747 0.000000 4 C 3.759683 2.474460 1.408705 0.000000 5 C 4.992674 3.768570 2.443533 1.392641 0.000000 6 C 5.341120 4.296855 2.826845 2.415598 1.395935 7 C 4.600508 3.808507 2.436398 2.776874 2.409251 8 C 3.222550 2.540765 1.406036 2.407164 2.786661 9 H 2.996892 2.772639 2.150083 3.386928 3.862819 10 H 5.296352 4.683606 3.414107 3.862876 3.395812 11 H 6.415459 5.383234 3.913324 3.402241 2.159343 12 H 5.894609 4.624189 3.422392 2.149911 1.086426 13 H 3.951832 2.657325 2.155943 1.087186 2.148917 14 H 2.059815 1.090392 2.143398 2.625690 3.998551 15 C 1.471747 2.589558 3.359922 4.653817 5.691978 16 C 2.474460 3.759683 4.653817 5.982769 7.031929 17 C 3.768570 4.992674 5.691978 7.031929 7.954036 18 C 4.296855 5.341120 5.749046 7.022180 7.773376 19 C 3.808507 4.600508 4.773775 5.943564 6.600534 20 C 2.540765 3.222550 3.467081 4.653710 5.449549 21 H 2.772639 2.996892 2.881587 3.885516 4.566416 22 H 4.683606 5.296352 5.231578 6.265484 6.736432 23 H 5.383234 6.415459 6.756050 8.010157 8.683687 24 H 4.624189 5.894609 6.670783 8.026944 8.972608 25 H 2.657325 3.951832 5.045968 6.342887 7.484552 26 H 1.090392 2.059815 3.484267 4.509373 5.825174 6 7 8 9 10 6 C 0.000000 7 C 1.395573 0.000000 8 C 2.420894 1.392430 0.000000 9 H 3.390949 2.138687 1.076454 0.000000 10 H 2.154719 1.086039 2.146191 2.456940 0.000000 11 H 1.086488 2.158299 3.405421 4.286951 2.486840 12 H 2.157238 3.397287 3.873055 4.949190 4.298703 13 H 3.398320 3.864047 3.393287 4.288309 4.950045 14 H 4.788244 4.540811 3.402612 3.760830 5.489615 15 C 5.749046 4.773775 3.467081 2.881587 5.231578 16 C 7.022180 5.943564 4.653710 3.885516 6.265484 17 C 7.773376 6.600534 5.449549 4.566416 6.736432 18 C 7.460378 6.291945 5.326459 4.475917 6.318483 19 C 6.291945 5.215394 4.340672 3.648673 5.308914 20 C 5.326459 4.340672 3.274216 2.732520 4.680058 21 H 4.475917 3.648673 2.732520 2.520953 4.098413 22 H 6.318483 5.308914 4.680058 4.098413 5.294889 23 H 8.279197 7.088701 6.234895 5.363244 6.996075 24 H 8.779909 7.574825 6.423654 5.499433 7.662380 25 H 7.575582 6.539920 5.197121 4.476577 6.917898 26 H 6.296077 5.616654 4.239818 4.008537 6.328764 11 12 13 14 15 11 H 0.000000 12 H 2.491399 0.000000 13 H 4.297376 2.469292 0.000000 14 H 5.851184 4.675262 2.394783 0.000000 15 C 6.756050 6.670783 5.045968 3.484267 0.000000 16 C 8.010157 8.026944 6.342887 4.509373 1.408705 17 C 8.683687 8.972608 7.484552 5.825174 2.443533 18 C 8.279197 8.779909 7.575582 6.296077 2.826845 19 C 7.088701 7.574825 6.539920 5.616654 2.436398 20 C 6.234895 6.423654 5.197121 4.239818 1.406036 21 H 5.363244 5.499433 4.476577 4.008537 2.150083 22 H 6.996075 7.662380 6.917898 6.328764 3.414107 23 H 9.029689 9.685927 8.596012 7.379581 3.913324 24 H 9.685927 9.997797 8.453885 6.654852 3.422392 25 H 8.596012 8.453885 6.594780 4.492356 2.155943 26 H 7.379581 6.654852 4.492356 2.258236 2.143398 16 17 18 19 20 16 C 0.000000 17 C 1.392641 0.000000 18 C 2.415598 1.395935 0.000000 19 C 2.776874 2.409251 1.395573 0.000000 20 C 2.407164 2.786661 2.420894 1.392430 0.000000 21 H 3.386928 3.862819 3.390949 2.138687 1.076454 22 H 3.862876 3.395812 2.154719 1.086039 2.146191 23 H 3.402241 2.159343 1.086488 2.158299 3.405421 24 H 2.149911 1.086426 2.157238 3.397287 3.873055 25 H 1.087186 2.148917 3.398320 3.864047 3.393287 26 H 2.625690 3.998551 4.788244 4.540811 3.402612 21 22 23 24 25 21 H 0.000000 22 H 2.456940 0.000000 23 H 4.286951 2.486840 0.000000 24 H 4.949190 4.298703 2.491399 0.000000 25 H 4.288309 4.950045 4.297376 2.469292 0.000000 26 H 3.760830 5.489615 5.851184 4.675262 2.394783 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.029256 -0.676189 -1.767892 2 6 0 0.029256 0.676189 -1.767892 3 6 0 -0.029256 1.679706 -0.692918 4 6 0 0.562975 2.937931 -0.917823 5 6 0 0.522860 3.942498 0.045859 6 6 0 -0.145221 3.727361 1.252516 7 6 0 -0.757974 2.495107 1.484265 8 6 0 -0.693901 1.482776 0.530357 9 1 0 -1.144615 0.527881 0.739608 10 1 0 -1.281953 2.316367 2.418598 11 1 0 -0.188168 4.510922 2.003945 12 1 0 1.002834 4.897276 -0.149963 13 1 0 1.076908 3.116577 -1.859063 14 1 0 0.098408 1.124821 -2.759306 15 6 0 0.029256 -1.679706 -0.692918 16 6 0 -0.562975 -2.937931 -0.917823 17 6 0 -0.522860 -3.942498 0.045859 18 6 0 0.145221 -3.727361 1.252516 19 6 0 0.757974 -2.495107 1.484265 20 6 0 0.693901 -1.482776 0.530357 21 1 0 1.144615 -0.527881 0.739608 22 1 0 1.281953 -2.316367 2.418598 23 1 0 0.188168 -4.510922 2.003945 24 1 0 -1.002834 -4.897276 -0.149963 25 1 0 -1.076908 -3.116577 -1.859063 26 1 0 -0.098408 -1.124821 -2.759306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6973434 0.3694752 0.3229421 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.8348441855 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.45D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001957 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701250290 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 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 -0.001011995 0.001792528 0.001901601 2 6 -0.001017393 -0.001789469 -0.001901601 3 6 0.001439070 0.003250093 0.000926065 4 6 -0.000565121 0.000282929 -0.000754060 5 6 -0.000211220 -0.000958786 0.000376366 6 6 -0.000233490 0.000486854 0.000826807 7 6 0.000521851 0.000644639 -0.000649440 8 6 -0.000001234 0.002632959 0.002533932 9 1 0.000270549 -0.004458945 -0.004652548 10 1 0.000487374 -0.000496990 -0.000139142 11 1 -0.000027716 -0.000081232 0.000188982 12 1 -0.000108785 0.000161350 0.000272816 13 1 -0.000525606 -0.000085778 0.000248995 14 1 -0.000030219 -0.000874824 0.000179261 15 6 0.001429267 -0.003254416 -0.000926065 16 6 -0.000565971 -0.000281225 0.000754060 17 6 -0.000208329 0.000959419 -0.000376366 18 6 -0.000234956 -0.000486148 -0.000826807 19 6 0.000519905 -0.000646209 0.000649440 20 6 -0.000009170 -0.002632943 -0.002533932 21 1 0.000283987 0.004458109 0.004652548 22 1 0.000488870 0.000495519 0.000139142 23 1 -0.000027471 0.000081315 -0.000188982 24 1 -0.000109271 -0.000161021 -0.000272816 25 1 -0.000525345 0.000087362 -0.000248995 26 1 -0.000027582 0.000874911 -0.000179261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652548 RMS 0.001452332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006039812 RMS 0.001060998 Search for a local minimum. Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 3 6 7 DE= -9.47D-04 DEPred=-7.32D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.1213D-01 6.4641D-01 Trust test= 1.29D+00 RLast= 2.15D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.01146 0.01693 0.01699 0.01857 Eigenvalues --- 0.01888 0.01951 0.01965 0.02038 0.02042 Eigenvalues --- 0.02068 0.02113 0.02123 0.02133 0.02135 Eigenvalues --- 0.02151 0.02151 0.02156 0.02158 0.02179 Eigenvalues --- 0.02180 0.02706 0.04356 0.15923 0.15995 Eigenvalues --- 0.15995 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16053 Eigenvalues --- 0.21994 0.21997 0.22000 0.22003 0.22057 Eigenvalues --- 0.23341 0.23454 0.24746 0.24965 0.30968 Eigenvalues --- 0.34827 0.34828 0.34904 0.35041 0.35041 Eigenvalues --- 0.35053 0.35055 0.35115 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.40257 0.40658 0.41310 Eigenvalues --- 0.41499 0.43021 0.44521 0.44647 0.45285 Eigenvalues --- 0.45943 0.46353 0.46891 0.46975 0.49452 Eigenvalues --- 0.53440 0.77566 RFO step: Lambda=-5.24716435D-04 EMin= 8.95607130D-03 Quartic linear search produced a step of 0.58340. Iteration 1 RMS(Cart)= 0.06071419 RMS(Int)= 0.00057982 Iteration 2 RMS(Cart)= 0.00148654 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00003101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003101 ClnCor: largest displacement from symmetrization is 6.56D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55801 -0.00259 -0.00297 -0.00390 -0.00686 2.55115 R2 2.78120 0.00014 0.00220 0.00267 0.00487 2.78607 R3 2.06054 0.00005 0.00015 -0.00035 -0.00020 2.06035 R4 2.78120 0.00014 0.00220 0.00267 0.00487 2.78607 R5 2.06054 0.00005 0.00015 -0.00035 -0.00020 2.06035 R6 2.66207 -0.00030 -0.00173 -0.00209 -0.00382 2.65825 R7 2.65702 0.00132 -0.00044 0.00138 0.00095 2.65797 R8 2.63171 0.00031 0.00070 0.00091 0.00160 2.63331 R9 2.05448 0.00046 0.00031 0.00036 0.00066 2.05515 R10 2.63794 0.00044 -0.00005 -0.00032 -0.00037 2.63756 R11 2.05305 0.00033 0.00016 0.00022 0.00038 2.05343 R12 2.63725 0.00152 0.00109 0.00087 0.00197 2.63922 R13 2.05317 0.00012 0.00010 0.00015 0.00025 2.05342 R14 2.63131 0.00062 -0.00038 0.00082 0.00045 2.63176 R15 2.05232 0.00068 0.00033 0.00060 0.00094 2.05325 R16 2.03420 0.00604 0.00416 0.00290 0.00705 2.04126 R17 2.66207 -0.00030 -0.00173 -0.00209 -0.00382 2.65825 R18 2.65702 0.00132 -0.00044 0.00138 0.00095 2.65797 R19 2.63171 0.00031 0.00070 0.00091 0.00160 2.63331 R20 2.05448 0.00046 0.00031 0.00036 0.00066 2.05515 R21 2.63794 0.00044 -0.00005 -0.00032 -0.00037 2.63756 R22 2.05305 0.00033 0.00016 0.00022 0.00038 2.05343 R23 2.63725 0.00152 0.00109 0.00087 0.00197 2.63922 R24 2.05317 0.00012 0.00010 0.00015 0.00025 2.05342 R25 2.63131 0.00062 -0.00038 0.00082 0.00045 2.63176 R26 2.05232 0.00068 0.00033 0.00060 0.00094 2.05325 R27 2.03420 0.00604 0.00416 0.00290 0.00705 2.04126 A1 2.31788 -0.00301 -0.01696 -0.00111 -0.01819 2.29968 A2 1.99742 0.00166 0.00893 0.00175 0.01056 2.00798 A3 1.96718 0.00136 0.00815 0.00026 0.00828 1.97546 A4 2.31788 -0.00301 -0.01696 -0.00111 -0.01819 2.29968 A5 1.99742 0.00166 0.00893 0.00175 0.01056 2.00798 A6 1.96718 0.00136 0.00815 0.00026 0.00828 1.97546 A7 2.06655 0.00008 0.00749 -0.00327 0.00420 2.07074 A8 2.16368 -0.00138 -0.01085 0.00141 -0.00945 2.15423 A9 2.05187 0.00128 0.00342 0.00147 0.00490 2.05677 A10 2.11964 -0.00049 -0.00191 -0.00088 -0.00280 2.11683 A11 2.07570 0.00031 0.00072 0.00049 0.00121 2.07691 A12 2.08768 0.00019 0.00116 0.00050 0.00166 2.08934 A13 2.09528 0.00006 -0.00035 0.00058 0.00021 2.09550 A14 2.09033 -0.00009 0.00037 -0.00046 -0.00008 2.09025 A15 2.09750 0.00003 -0.00002 -0.00008 -0.00010 2.09739 A16 2.08261 0.00033 0.00116 0.00029 0.00144 2.08405 A17 2.10088 -0.00026 -0.00065 -0.00003 -0.00069 2.10019 A18 2.09970 -0.00008 -0.00051 -0.00026 -0.00078 2.09891 A19 2.10363 -0.00019 -0.00066 -0.00054 -0.00121 2.10243 A20 2.09442 0.00020 0.00008 -0.00015 -0.00011 2.09431 A21 2.08509 0.00000 0.00057 0.00083 0.00136 2.08645 A22 2.11291 -0.00098 -0.00167 -0.00080 -0.00250 2.11041 A23 2.08437 0.00052 -0.00091 0.00160 0.00062 2.08499 A24 2.08574 0.00047 0.00248 -0.00037 0.00204 2.08778 A25 2.06655 0.00008 0.00749 -0.00327 0.00420 2.07074 A26 2.16368 -0.00138 -0.01085 0.00141 -0.00945 2.15423 A27 2.05187 0.00128 0.00342 0.00147 0.00490 2.05677 A28 2.11964 -0.00049 -0.00191 -0.00088 -0.00280 2.11683 A29 2.07570 0.00031 0.00072 0.00049 0.00121 2.07691 A30 2.08768 0.00019 0.00116 0.00050 0.00166 2.08934 A31 2.09528 0.00006 -0.00035 0.00058 0.00021 2.09550 A32 2.09033 -0.00009 0.00037 -0.00046 -0.00008 2.09025 A33 2.09750 0.00003 -0.00002 -0.00008 -0.00010 2.09739 A34 2.08261 0.00033 0.00116 0.00029 0.00144 2.08405 A35 2.10088 -0.00026 -0.00065 -0.00003 -0.00069 2.10019 A36 2.09970 -0.00008 -0.00051 -0.00026 -0.00078 2.09891 A37 2.10363 -0.00019 -0.00066 -0.00054 -0.00121 2.10243 A38 2.09442 0.00020 0.00008 -0.00015 -0.00011 2.09431 A39 2.08509 0.00000 0.00057 0.00083 0.00136 2.08645 A40 2.11291 -0.00098 -0.00167 -0.00080 -0.00250 2.11041 A41 2.08437 0.00052 -0.00091 0.00160 0.00062 2.08499 A42 2.08574 0.00047 0.00248 -0.00037 0.00204 2.08778 D1 -0.18890 0.00102 0.02198 0.05038 0.07238 -0.11652 D2 2.99706 0.00083 0.01814 0.02261 0.04075 3.03781 D3 2.99706 0.00083 0.01814 0.02261 0.04075 3.03781 D4 -0.10017 0.00064 0.01431 -0.00516 0.00912 -0.09105 D5 2.71414 -0.00006 -0.04157 -0.01470 -0.05627 2.65787 D6 -0.47880 -0.00056 -0.04000 -0.02385 -0.06383 -0.54262 D7 -0.47124 0.00014 -0.03775 0.01273 -0.02504 -0.49628 D8 2.61901 -0.00036 -0.03618 0.00359 -0.03259 2.58642 D9 2.71414 -0.00006 -0.04157 -0.01470 -0.05627 2.65787 D10 -0.47880 -0.00056 -0.04000 -0.02385 -0.06383 -0.54262 D11 -0.47124 0.00014 -0.03775 0.01273 -0.02504 -0.49628 D12 2.61901 -0.00036 -0.03618 0.00359 -0.03259 2.58642 D13 3.12038 -0.00046 -0.00024 -0.00439 -0.00465 3.11573 D14 -0.04096 -0.00009 -0.00265 0.00215 -0.00051 -0.04147 D15 0.02682 0.00009 -0.00125 0.00415 0.00291 0.02972 D16 -3.13452 0.00045 -0.00366 0.01070 0.00705 -3.12747 D17 -3.09477 0.00010 0.00135 -0.00300 -0.00166 -3.09643 D18 0.06666 -0.00076 0.01002 -0.02871 -0.01871 0.04795 D19 -0.00412 -0.00042 0.00304 -0.01221 -0.00918 -0.01329 D20 -3.12587 -0.00129 0.01170 -0.03791 -0.02623 3.13108 D21 -0.03036 0.00029 -0.00181 0.00616 0.00436 -0.02600 D22 3.12402 0.00016 -0.00125 0.00287 0.00163 3.12564 D23 3.13112 -0.00008 0.00062 -0.00043 0.00019 3.13131 D24 0.00230 -0.00021 0.00118 -0.00372 -0.00254 -0.00024 D25 0.01047 -0.00031 0.00318 -0.00855 -0.00537 0.00510 D26 -3.13100 0.00002 0.00158 0.00126 0.00284 -3.12816 D27 3.13923 -0.00018 0.00262 -0.00525 -0.00263 3.13660 D28 -0.00224 0.00014 0.00102 0.00456 0.00558 0.00334 D29 0.01192 -0.00002 -0.00140 0.00059 -0.00082 0.01111 D30 -3.14004 0.00056 -0.00381 0.01567 0.01185 -3.12819 D31 -3.12979 -0.00034 0.00020 -0.00922 -0.00902 -3.13881 D32 0.00143 0.00024 -0.00221 0.00587 0.00365 0.00508 D33 -0.01507 0.00039 -0.00177 0.01002 0.00824 -0.00683 D34 3.10667 0.00126 -0.01045 0.03577 0.02531 3.13198 D35 3.13683 -0.00018 0.00063 -0.00498 -0.00436 3.13248 D36 -0.02461 0.00068 -0.00805 0.02078 0.01271 -0.01190 D37 3.12038 -0.00046 -0.00024 -0.00439 -0.00465 3.11573 D38 -0.04096 -0.00009 -0.00265 0.00215 -0.00051 -0.04147 D39 0.02682 0.00009 -0.00125 0.00415 0.00291 0.02972 D40 -3.13452 0.00045 -0.00366 0.01070 0.00705 -3.12747 D41 -3.09477 0.00010 0.00135 -0.00300 -0.00166 -3.09643 D42 0.06666 -0.00076 0.01002 -0.02871 -0.01871 0.04795 D43 -0.00412 -0.00042 0.00304 -0.01221 -0.00918 -0.01329 D44 -3.12587 -0.00129 0.01170 -0.03791 -0.02623 3.13108 D45 -0.03036 0.00029 -0.00181 0.00616 0.00436 -0.02600 D46 3.12402 0.00016 -0.00125 0.00287 0.00163 3.12564 D47 3.13112 -0.00008 0.00062 -0.00043 0.00019 3.13131 D48 0.00230 -0.00021 0.00118 -0.00372 -0.00254 -0.00024 D49 0.01047 -0.00031 0.00318 -0.00855 -0.00537 0.00510 D50 -3.13100 0.00002 0.00158 0.00126 0.00284 -3.12816 D51 3.13923 -0.00018 0.00262 -0.00525 -0.00263 3.13660 D52 -0.00224 0.00014 0.00102 0.00456 0.00558 0.00334 D53 0.01192 -0.00002 -0.00140 0.00059 -0.00082 0.01111 D54 -3.14004 0.00056 -0.00381 0.01567 0.01185 -3.12819 D55 -3.12979 -0.00034 0.00020 -0.00922 -0.00902 -3.13881 D56 0.00143 0.00024 -0.00221 0.00587 0.00365 0.00508 D57 -0.01507 0.00039 -0.00177 0.01002 0.00824 -0.00683 D58 3.10667 0.00126 -0.01045 0.03577 0.02531 3.13198 D59 3.13683 -0.00018 0.00063 -0.00498 -0.00436 3.13248 D60 -0.02461 0.00068 -0.00805 0.02078 0.01271 -0.01190 Item Value Threshold Converged? Maximum Force 0.006040 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.172617 0.001800 NO RMS Displacement 0.059683 0.001200 NO Predicted change in Energy=-4.063845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348401 -0.009328 0.005532 2 6 0 -0.348371 0.010378 1.355398 3 6 0 0.749410 -0.040971 2.338187 4 6 0 0.559233 0.563978 3.593825 5 6 0 1.548197 0.521802 4.574626 6 6 0 2.744125 -0.156029 4.332993 7 6 0 2.939934 -0.783311 3.100634 8 6 0 1.958479 -0.723909 2.114360 9 1 0 2.127841 -1.206401 1.162876 10 1 0 3.862131 -1.324216 2.906905 11 1 0 3.513174 -0.202277 5.099263 12 1 0 1.380859 1.010280 5.530735 13 1 0 -0.374296 1.085594 3.791762 14 1 0 -1.335012 0.063548 1.816309 15 6 0 0.749530 0.038712 -0.977258 16 6 0 0.557530 -0.565661 -2.232895 17 6 0 1.546618 -0.526466 -3.213697 18 6 0 2.744583 0.147757 -2.972063 19 6 0 2.942281 0.774446 -1.739705 20 6 0 1.960652 0.718003 -0.753431 21 1 0 2.131467 1.199982 0.198053 22 1 0 3.866105 1.312569 -1.545975 23 1 0 3.513768 0.191687 -3.738334 24 1 0 1.377808 -1.014437 -4.169805 25 1 0 -0.377566 -1.084461 -2.430832 26 1 0 -1.335198 -0.059524 -0.455380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350010 0.000000 3 C 2.578269 1.474325 0.000000 4 C 3.745440 2.478058 1.406683 0.000000 5 C 4.975521 3.771201 2.440581 1.393485 0.000000 6 C 5.320917 4.296195 2.823362 2.416306 1.395738 7 C 4.581687 3.806408 2.435321 2.779598 2.410996 8 C 3.206162 2.537076 1.406538 2.409431 2.788016 9 H 2.983991 2.765726 2.153985 3.391796 3.868166 10 H 5.279723 4.681521 3.414555 3.866041 3.397552 11 H 6.394927 5.382683 3.909981 3.402832 2.158858 12 H 5.878589 4.628551 3.419974 2.150785 1.086626 13 H 3.941454 2.663200 2.155167 1.087537 2.150981 14 H 2.063402 1.090288 2.151301 2.645403 4.016367 15 C 1.474325 2.578269 3.316402 4.605096 5.629801 16 C 2.478058 3.745440 4.605096 5.935213 6.964650 17 C 3.771201 4.975521 5.629801 6.964650 7.858552 18 C 4.296195 5.320917 5.675834 6.932523 7.650083 19 C 3.806408 4.581687 4.701361 5.845490 6.471327 20 C 2.537076 3.206162 3.406061 4.570156 5.347598 21 H 2.765726 2.983991 2.833764 3.795746 4.467049 22 H 4.681521 5.279723 5.160676 6.157381 6.592403 23 H 5.382683 6.394927 6.679814 7.913812 8.548552 24 H 4.628551 5.878589 6.610332 7.964635 8.879986 25 H 2.663200 3.941454 5.010239 6.315967 7.440773 26 H 1.090288 2.063402 3.485678 4.513721 5.826909 6 7 8 9 10 6 C 0.000000 7 C 1.396614 0.000000 8 C 2.421169 1.392666 0.000000 9 H 3.395986 2.143223 1.080187 0.000000 10 H 2.155997 1.086534 2.147647 2.462372 0.000000 11 H 1.086621 2.158871 3.405705 4.292150 2.487358 12 H 2.157164 3.398981 3.874619 4.954780 4.300124 13 H 3.399869 3.867116 3.395558 4.292431 4.953531 14 H 4.798049 4.543328 3.399413 3.745811 5.488678 15 C 5.675834 4.701361 3.406061 2.833764 5.160676 16 C 6.932523 5.845490 4.570156 3.795746 6.157381 17 C 7.650083 6.471327 5.347598 4.467049 6.592403 18 C 7.311370 6.146764 5.220102 4.394524 6.162620 19 C 6.146764 5.084830 4.250501 3.607221 5.180877 20 C 5.220102 4.250501 3.209881 2.720940 4.602645 21 H 4.394524 3.607221 2.720940 2.592600 4.087132 22 H 6.162620 5.180877 4.602645 4.087132 5.175016 23 H 8.115391 6.931911 6.124644 5.281790 6.824846 24 H 8.654552 7.439957 6.317620 5.388589 7.506508 25 H 7.507081 6.457060 5.123073 4.382542 6.820847 26 H 6.291160 5.607661 4.230044 3.990829 6.317961 11 12 13 14 15 11 H 0.000000 12 H 2.490628 0.000000 13 H 4.298906 2.471896 0.000000 14 H 5.861174 4.697788 2.422802 0.000000 15 C 6.679814 6.610332 5.010239 3.485678 0.000000 16 C 7.913812 7.964635 6.315967 4.513721 1.406683 17 C 8.548552 8.879986 7.440773 5.826909 2.440581 18 C 8.115391 8.654552 7.507081 6.291160 2.823362 19 C 6.931911 7.439957 6.457060 5.607661 2.435321 20 C 6.124644 6.317620 5.123073 4.230044 1.406538 21 H 5.281790 5.388589 4.382542 3.990829 2.153985 22 H 6.824846 7.506508 6.820847 6.317961 3.414555 23 H 8.846374 9.546467 8.521646 7.374358 3.909981 24 H 9.546467 9.909590 8.418228 6.659956 3.419974 25 H 8.521646 8.418228 6.590131 4.502537 2.155167 26 H 7.374358 6.659956 4.502537 2.275021 2.151301 16 17 18 19 20 16 C 0.000000 17 C 1.393485 0.000000 18 C 2.416306 1.395738 0.000000 19 C 2.779598 2.410996 1.396614 0.000000 20 C 2.409431 2.788016 2.421169 1.392666 0.000000 21 H 3.391796 3.868166 3.395986 2.143223 1.080187 22 H 3.866041 3.397552 2.155997 1.086534 2.147647 23 H 3.402832 2.158858 1.086621 2.158871 3.405705 24 H 2.150785 1.086626 2.157164 3.398981 3.874619 25 H 1.087537 2.150981 3.399869 3.867116 3.395558 26 H 2.645403 4.016367 4.798049 4.543328 3.399413 21 22 23 24 25 21 H 0.000000 22 H 2.462372 0.000000 23 H 4.292150 2.487358 0.000000 24 H 4.954780 4.300124 2.490628 0.000000 25 H 4.292431 4.953531 4.298906 2.471896 0.000000 26 H 3.745811 5.488678 5.861174 4.697788 2.422802 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 0.152854 -0.657470 -1.808532 2 6 0 -0.152854 0.657470 -1.808532 3 6 0 -0.437589 1.599421 -0.710675 4 6 0 -0.152854 2.963667 -0.901764 5 6 0 -0.428366 3.905856 0.087263 6 6 0 -1.026381 3.508643 1.284211 7 6 0 -1.338386 2.161619 1.480965 8 6 0 -1.044826 1.218267 0.499421 9 1 0 -1.283924 0.178697 0.669510 10 1 0 -1.815426 1.843753 2.403976 11 1 0 -1.254542 4.241545 2.053329 12 1 0 -0.184568 4.951356 -0.080811 13 1 0 0.304436 3.280972 -1.836078 14 1 0 -0.213604 1.117275 -2.795253 15 6 0 0.437589 -1.599421 -0.710675 16 6 0 0.152854 -2.963667 -0.901764 17 6 0 0.428366 -3.905856 0.087263 18 6 0 1.026381 -3.508643 1.284211 19 6 0 1.338386 -2.161619 1.480965 20 6 0 1.044826 -1.218267 0.499421 21 1 0 1.283924 -0.178697 0.669510 22 1 0 1.815426 -1.843753 2.403976 23 1 0 1.254542 -4.241545 2.053329 24 1 0 0.184568 -4.951356 -0.080811 25 1 0 -0.304436 -3.280972 -1.836078 26 1 0 0.213604 -1.117275 -2.795253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578441 0.3808971 0.3311293 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 760.6411119811 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.56D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992384 -0.000000 -0.000000 -0.123179 Ang= -14.15 deg. Initial guess orbital symmetries: Occupied (A) (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) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701739516 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 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 -0.000081075 -0.000624468 -0.000635156 2 6 -0.000079193 0.000624709 0.000635156 3 6 0.000226725 0.000499266 -0.000357393 4 6 -0.000242353 0.000494131 -0.000054106 5 6 -0.000112350 -0.000438074 0.000258114 6 6 -0.000132433 0.000198107 0.000541829 7 6 0.000038087 0.000197068 -0.000290379 8 6 0.000304926 0.001042005 0.002116910 9 1 0.000014913 -0.002520985 -0.002221511 10 1 0.000255847 -0.000170729 -0.000155010 11 1 0.000015362 0.000102773 0.000062385 12 1 -0.000084197 0.000033881 0.000196691 13 1 -0.000218919 -0.000104158 0.000219787 14 1 0.000013093 -0.000284999 0.000121668 15 6 0.000225219 -0.000499947 0.000357393 16 6 -0.000243841 -0.000493399 0.000054106 17 6 -0.000111030 0.000438411 -0.000258114 18 6 -0.000133030 -0.000197706 -0.000541829 19 6 0.000037493 -0.000197182 0.000290379 20 6 0.000301783 -0.001042920 -0.002116910 21 1 0.000022512 0.002520928 0.002221511 22 1 0.000256361 0.000169957 0.000155010 23 1 0.000015052 -0.000102819 -0.000062385 24 1 -0.000084299 -0.000033627 -0.000196691 25 1 -0.000218604 0.000104817 -0.000219787 26 1 0.000013952 0.000284959 -0.000121668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520985 RMS 0.000709182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003085187 RMS 0.000589478 Search for a local minimum. Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 3 6 7 8 DE= -4.89D-04 DEPred=-4.06D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 3.5676D-01 5.4459D-01 Trust test= 1.20D+00 RLast= 1.82D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01146 0.01695 0.01723 0.01860 Eigenvalues --- 0.01887 0.01951 0.01978 0.02042 0.02052 Eigenvalues --- 0.02068 0.02114 0.02123 0.02135 0.02137 Eigenvalues --- 0.02151 0.02151 0.02156 0.02171 0.02179 Eigenvalues --- 0.02183 0.02686 0.03584 0.15913 0.15985 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16043 Eigenvalues --- 0.21997 0.21999 0.22000 0.22000 0.22051 Eigenvalues --- 0.23291 0.23453 0.24509 0.24955 0.31829 Eigenvalues --- 0.34824 0.34827 0.34904 0.35041 0.35041 Eigenvalues --- 0.35053 0.35054 0.35115 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.39858 0.40652 0.41313 Eigenvalues --- 0.41509 0.42338 0.44519 0.44624 0.45285 Eigenvalues --- 0.45640 0.46353 0.46886 0.46976 0.47920 Eigenvalues --- 0.50040 0.70311 RFO step: Lambda=-1.72627512D-04 EMin= 8.80350768D-03 Quartic linear search produced a step of 0.24397. Iteration 1 RMS(Cart)= 0.02975288 RMS(Int)= 0.00021764 Iteration 2 RMS(Cart)= 0.00031491 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001124 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55115 0.00107 -0.00167 0.00050 -0.00118 2.54997 R2 2.78607 0.00028 0.00119 -0.00081 0.00038 2.78645 R3 2.06035 0.00003 -0.00005 0.00001 -0.00003 2.06031 R4 2.78607 0.00028 0.00119 -0.00081 0.00038 2.78645 R5 2.06035 0.00003 -0.00005 0.00001 -0.00003 2.06031 R6 2.65825 0.00051 -0.00093 0.00044 -0.00049 2.65775 R7 2.65797 0.00092 0.00023 0.00033 0.00056 2.65853 R8 2.63331 0.00013 0.00039 0.00028 0.00066 2.63397 R9 2.05515 0.00018 0.00016 -0.00003 0.00013 2.05528 R10 2.63756 0.00006 -0.00009 -0.00008 -0.00017 2.63739 R11 2.05343 0.00020 0.00009 0.00017 0.00026 2.05368 R12 2.63922 0.00081 0.00048 0.00056 0.00104 2.64026 R13 2.05342 0.00005 0.00006 0.00001 0.00007 2.05349 R14 2.63176 0.00029 0.00011 0.00023 0.00035 2.63210 R15 2.05325 0.00033 0.00023 0.00010 0.00033 2.05358 R16 2.04126 0.00309 0.00172 0.00209 0.00381 2.04507 R17 2.65825 0.00051 -0.00093 0.00044 -0.00049 2.65775 R18 2.65797 0.00092 0.00023 0.00033 0.00056 2.65853 R19 2.63331 0.00013 0.00039 0.00028 0.00066 2.63397 R20 2.05515 0.00018 0.00016 -0.00003 0.00013 2.05528 R21 2.63756 0.00006 -0.00009 -0.00008 -0.00017 2.63739 R22 2.05343 0.00020 0.00009 0.00017 0.00026 2.05368 R23 2.63922 0.00081 0.00048 0.00056 0.00104 2.64026 R24 2.05342 0.00005 0.00006 0.00001 0.00007 2.05349 R25 2.63176 0.00029 0.00011 0.00023 0.00035 2.63210 R26 2.05325 0.00033 0.00023 0.00010 0.00033 2.05358 R27 2.04126 0.00309 0.00172 0.00209 0.00381 2.04507 A1 2.29968 0.00153 -0.00444 -0.00189 -0.00636 2.29333 A2 2.00798 -0.00064 0.00258 0.00137 0.00391 2.01189 A3 1.97546 -0.00090 0.00202 0.00049 0.00248 1.97794 A4 2.29968 0.00153 -0.00444 -0.00189 -0.00636 2.29333 A5 2.00798 -0.00064 0.00258 0.00137 0.00391 2.01189 A6 1.97546 -0.00090 0.00202 0.00049 0.00248 1.97794 A7 2.07074 -0.00092 0.00102 -0.00065 0.00037 2.07111 A8 2.15423 0.00078 -0.00231 -0.00020 -0.00252 2.15171 A9 2.05677 0.00012 0.00120 0.00068 0.00187 2.05865 A10 2.11683 0.00006 -0.00068 -0.00036 -0.00105 2.11578 A11 2.07691 0.00008 0.00029 0.00075 0.00104 2.07795 A12 2.08934 -0.00014 0.00040 -0.00034 0.00006 2.08940 A13 2.09550 -0.00001 0.00005 -0.00004 0.00000 2.09550 A14 2.09025 -0.00002 -0.00002 -0.00007 -0.00009 2.09017 A15 2.09739 0.00003 -0.00002 0.00012 0.00010 2.09749 A16 2.08405 0.00010 0.00035 0.00021 0.00056 2.08461 A17 2.10019 -0.00014 -0.00017 -0.00031 -0.00048 2.09971 A18 2.09891 0.00003 -0.00019 0.00009 -0.00011 2.09880 A19 2.10243 0.00010 -0.00029 0.00019 -0.00011 2.10232 A20 2.09431 0.00005 -0.00003 0.00006 0.00003 2.09433 A21 2.08645 -0.00015 0.00033 -0.00025 0.00007 2.08652 A22 2.11041 -0.00037 -0.00061 -0.00071 -0.00134 2.10907 A23 2.08499 0.00027 0.00015 -0.00039 -0.00028 2.08471 A24 2.08778 0.00010 0.00050 0.00112 0.00157 2.08936 A25 2.07074 -0.00092 0.00102 -0.00065 0.00037 2.07111 A26 2.15423 0.00078 -0.00231 -0.00020 -0.00252 2.15171 A27 2.05677 0.00012 0.00120 0.00068 0.00187 2.05865 A28 2.11683 0.00006 -0.00068 -0.00036 -0.00105 2.11578 A29 2.07691 0.00008 0.00029 0.00075 0.00104 2.07795 A30 2.08934 -0.00014 0.00040 -0.00034 0.00006 2.08940 A31 2.09550 -0.00001 0.00005 -0.00004 0.00000 2.09550 A32 2.09025 -0.00002 -0.00002 -0.00007 -0.00009 2.09017 A33 2.09739 0.00003 -0.00002 0.00012 0.00010 2.09749 A34 2.08405 0.00010 0.00035 0.00021 0.00056 2.08461 A35 2.10019 -0.00014 -0.00017 -0.00031 -0.00048 2.09971 A36 2.09891 0.00003 -0.00019 0.00009 -0.00011 2.09880 A37 2.10243 0.00010 -0.00029 0.00019 -0.00011 2.10232 A38 2.09431 0.00005 -0.00003 0.00006 0.00003 2.09433 A39 2.08645 -0.00015 0.00033 -0.00025 0.00007 2.08652 A40 2.11041 -0.00037 -0.00061 -0.00071 -0.00134 2.10907 A41 2.08499 0.00027 0.00015 -0.00039 -0.00028 2.08471 A42 2.08778 0.00010 0.00050 0.00112 0.00157 2.08936 D1 -0.11652 -0.00090 0.01766 -0.01098 0.00669 -0.10983 D2 3.03781 -0.00061 0.00994 -0.00704 0.00290 3.04071 D3 3.03781 -0.00061 0.00994 -0.00704 0.00290 3.04071 D4 -0.09105 -0.00032 0.00222 -0.00310 -0.00088 -0.09193 D5 2.65787 -0.00021 -0.01373 -0.00862 -0.02235 2.63552 D6 -0.54262 -0.00070 -0.01557 -0.01217 -0.02773 -0.57035 D7 -0.49628 -0.00050 -0.00611 -0.01250 -0.01862 -0.51489 D8 2.58642 -0.00098 -0.00795 -0.01604 -0.02399 2.56242 D9 2.65787 -0.00021 -0.01373 -0.00862 -0.02235 2.63552 D10 -0.54262 -0.00070 -0.01557 -0.01217 -0.02773 -0.57035 D11 -0.49628 -0.00050 -0.00611 -0.01250 -0.01862 -0.51489 D12 2.58642 -0.00098 -0.00795 -0.01604 -0.02399 2.56242 D13 3.11573 -0.00027 -0.00114 -0.00029 -0.00144 3.11429 D14 -0.04147 -0.00008 -0.00012 0.00309 0.00296 -0.03851 D15 0.02972 0.00016 0.00071 0.00308 0.00380 0.03352 D16 -3.12747 0.00035 0.00172 0.00646 0.00819 -3.11928 D17 -3.09643 0.00017 -0.00040 -0.00240 -0.00282 -3.09925 D18 0.04795 -0.00031 -0.00457 -0.01132 -0.01589 0.03205 D19 -0.01329 -0.00034 -0.00224 -0.00596 -0.00821 -0.02150 D20 3.13108 -0.00083 -0.00640 -0.01488 -0.02128 3.10980 D21 -0.02600 0.00013 0.00106 0.00251 0.00357 -0.02243 D22 3.12564 0.00007 0.00040 0.00158 0.00198 3.12762 D23 3.13131 -0.00006 0.00005 -0.00091 -0.00087 3.13044 D24 -0.00024 -0.00012 -0.00062 -0.00184 -0.00246 -0.00269 D25 0.00510 -0.00024 -0.00131 -0.00525 -0.00656 -0.00146 D26 -3.12816 -0.00008 0.00069 -0.00415 -0.00346 -3.13162 D27 3.13660 -0.00017 -0.00064 -0.00432 -0.00497 3.13163 D28 0.00334 -0.00001 0.00136 -0.00323 -0.00187 0.00147 D29 0.01111 0.00005 -0.00020 0.00239 0.00219 0.01330 D30 -3.12819 0.00030 0.00289 0.00278 0.00567 -3.12252 D31 -3.13881 -0.00011 -0.00220 0.00130 -0.00091 -3.13972 D32 0.00508 0.00014 0.00089 0.00169 0.00257 0.00765 D33 -0.00683 0.00025 0.00201 0.00331 0.00531 -0.00152 D34 3.13198 0.00073 0.00617 0.01224 0.01841 -3.13279 D35 3.13248 -0.00000 -0.00106 0.00292 0.00185 3.13432 D36 -0.01190 0.00048 0.00310 0.01185 0.01495 0.00305 D37 3.11573 -0.00027 -0.00114 -0.00029 -0.00144 3.11429 D38 -0.04147 -0.00008 -0.00012 0.00309 0.00296 -0.03851 D39 0.02972 0.00016 0.00071 0.00308 0.00380 0.03352 D40 -3.12747 0.00035 0.00172 0.00646 0.00819 -3.11928 D41 -3.09643 0.00017 -0.00040 -0.00240 -0.00282 -3.09925 D42 0.04795 -0.00031 -0.00457 -0.01132 -0.01589 0.03205 D43 -0.01329 -0.00034 -0.00224 -0.00596 -0.00821 -0.02150 D44 3.13108 -0.00083 -0.00640 -0.01488 -0.02128 3.10980 D45 -0.02600 0.00013 0.00106 0.00251 0.00357 -0.02243 D46 3.12564 0.00007 0.00040 0.00158 0.00198 3.12762 D47 3.13131 -0.00006 0.00005 -0.00091 -0.00087 3.13044 D48 -0.00024 -0.00012 -0.00062 -0.00184 -0.00246 -0.00269 D49 0.00510 -0.00024 -0.00131 -0.00525 -0.00656 -0.00146 D50 -3.12816 -0.00008 0.00069 -0.00415 -0.00346 -3.13162 D51 3.13660 -0.00017 -0.00064 -0.00432 -0.00497 3.13163 D52 0.00334 -0.00001 0.00136 -0.00323 -0.00187 0.00147 D53 0.01111 0.00005 -0.00020 0.00239 0.00219 0.01330 D54 -3.12819 0.00030 0.00289 0.00278 0.00567 -3.12252 D55 -3.13881 -0.00011 -0.00220 0.00130 -0.00091 -3.13972 D56 0.00508 0.00014 0.00089 0.00169 0.00257 0.00765 D57 -0.00683 0.00025 0.00201 0.00331 0.00531 -0.00152 D58 3.13198 0.00073 0.00617 0.01224 0.01841 -3.13279 D59 3.13248 -0.00000 -0.00106 0.00292 0.00185 3.13432 D60 -0.01190 0.00048 0.00310 0.01185 0.01495 0.00305 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.107907 0.001800 NO RMS Displacement 0.029717 0.001200 NO Predicted change in Energy=-1.064229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359396 -0.006330 0.005806 2 6 0 -0.359375 0.007413 1.355123 3 6 0 0.744972 -0.045030 2.330772 4 6 0 0.571383 0.576686 3.580315 5 6 0 1.567588 0.532147 4.554157 6 6 0 2.754128 -0.160692 4.309364 7 6 0 2.931176 -0.807775 3.083801 8 6 0 1.940949 -0.750910 2.105922 9 1 0 2.087199 -1.263380 1.164035 10 1 0 3.844035 -1.364740 2.890379 11 1 0 3.529563 -0.205742 5.069300 12 1 0 1.413403 1.031964 5.506765 13 1 0 -0.355297 1.109466 3.781053 14 1 0 -1.344172 0.058935 1.820107 15 6 0 0.745104 0.042785 -0.969842 16 6 0 0.569642 -0.578406 -2.219385 17 6 0 1.565977 -0.536869 -3.193227 18 6 0 2.754600 0.152390 -2.948435 19 6 0 2.933597 0.798936 -1.722872 20 6 0 1.943204 0.745057 -0.744992 21 1 0 2.090997 1.257084 0.196895 22 1 0 3.848131 1.353147 -1.529449 23 1 0 3.530167 0.195103 -3.708370 24 1 0 1.410286 -1.036220 -4.145836 25 1 0 -0.358639 -1.108390 -2.420124 26 1 0 -1.344343 -0.054883 -0.459177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349387 0.000000 3 C 2.574216 1.474525 0.000000 4 C 3.739434 2.478278 1.406422 0.000000 5 C 4.968975 3.771253 2.439933 1.393835 0.000000 6 C 5.313988 4.295312 2.822218 2.416530 1.395646 7 C 4.576487 3.805336 2.434814 2.780626 2.411785 8 C 3.202573 2.535793 1.406835 2.410821 2.789173 9 H 2.984543 2.763540 2.155742 3.394400 3.871284 10 H 5.275876 4.680648 3.414525 3.867221 3.398315 11 H 6.387702 5.381857 3.908876 3.402954 2.158518 12 H 5.872088 4.629101 3.419598 2.151159 1.086763 13 H 3.936687 2.664521 2.155637 1.087606 2.151388 14 H 2.065364 1.090270 2.153163 2.652499 4.022102 15 C 1.474525 2.574216 3.301782 4.584666 5.606293 16 C 2.478278 3.739434 4.584666 5.913609 6.936144 17 C 3.771253 4.968975 5.606293 6.936144 7.820790 18 C 4.295312 5.313988 5.652221 6.897176 7.605399 19 C 3.805336 4.576487 4.683416 5.809754 6.429482 20 C 2.535793 3.202573 3.394160 4.540763 5.316710 21 H 2.763540 2.984543 2.839140 3.770902 4.448058 22 H 4.680648 5.275876 5.146436 6.119613 6.548678 23 H 5.381857 6.387702 6.654789 7.875592 8.499098 24 H 4.629101 5.872088 6.585708 7.937168 8.841628 25 H 2.664521 3.936687 4.991963 6.301562 7.419050 26 H 1.090270 2.065364 3.485563 4.515128 5.827303 6 7 8 9 10 6 C 0.000000 7 C 1.397164 0.000000 8 C 2.421730 1.392850 0.000000 9 H 3.399090 2.146014 1.082204 0.000000 10 H 2.156652 1.086708 2.147998 2.465159 0.000000 11 H 1.086660 2.159332 3.406246 4.295359 2.487944 12 H 2.157254 3.399857 3.875910 4.958015 4.300888 13 H 3.400138 3.868188 3.397030 4.294761 4.954733 14 H 4.800073 4.541663 3.395520 3.735405 5.485419 15 C 5.652221 4.683416 3.394160 2.839140 5.146436 16 C 6.897176 5.809754 4.540763 3.770902 6.119613 17 C 7.605399 6.429482 5.316710 4.448058 6.548678 18 C 7.264548 6.110725 5.198510 4.400254 6.130277 19 C 6.110725 5.068099 4.248180 3.647433 5.176144 20 C 5.198510 4.248180 3.219571 2.774696 4.613060 21 H 4.400254 3.647433 2.774696 2.699651 4.147524 22 H 6.130277 5.176144 4.613060 4.147524 5.188623 23 H 8.063057 6.891890 6.101356 5.286744 6.787865 24 H 8.605979 7.391410 6.280723 5.357662 7.452474 25 H 7.474855 6.419225 5.089301 4.341928 6.777140 26 H 6.288692 5.603535 4.225794 3.983812 6.313043 11 12 13 14 15 11 H 0.000000 12 H 2.490266 0.000000 13 H 4.299010 2.472324 0.000000 14 H 5.863497 4.705577 2.434502 0.000000 15 C 6.654789 6.585708 4.991963 3.485563 0.000000 16 C 7.875592 7.937168 6.301562 4.515128 1.406422 17 C 8.499098 8.841628 7.419050 5.827303 2.439933 18 C 8.063057 8.605979 7.474855 6.288692 2.822218 19 C 6.891890 7.391410 6.419225 5.603535 2.434814 20 C 6.101356 6.280723 5.089301 4.225794 1.406835 21 H 5.286744 5.357662 4.341928 3.983812 2.155742 22 H 6.787865 7.452474 6.777140 6.313043 3.414525 23 H 8.786818 9.492089 8.486716 7.371687 3.908876 24 H 9.492089 9.871682 8.399811 6.661747 3.419598 25 H 8.486716 8.399811 6.585855 4.507047 2.155637 26 H 7.371687 6.661747 4.507047 2.282124 2.153163 16 17 18 19 20 16 C 0.000000 17 C 1.393835 0.000000 18 C 2.416530 1.395646 0.000000 19 C 2.780626 2.411785 1.397164 0.000000 20 C 2.410821 2.789173 2.421730 1.392850 0.000000 21 H 3.394400 3.871284 3.399090 2.146014 1.082204 22 H 3.867221 3.398315 2.156652 1.086708 2.147998 23 H 3.402954 2.158518 1.086660 2.159332 3.406246 24 H 2.151159 1.086763 2.157254 3.399857 3.875910 25 H 1.087606 2.151388 3.400138 3.868188 3.397030 26 H 2.652499 4.022102 4.800073 4.541663 3.395520 21 22 23 24 25 21 H 0.000000 22 H 2.465159 0.000000 23 H 4.295359 2.487944 0.000000 24 H 4.958015 4.300888 2.490266 0.000000 25 H 4.294761 4.954733 4.299010 2.472324 0.000000 26 H 3.735405 5.485419 5.863497 4.705577 2.434502 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 0.160944 -0.655216 -1.819519 2 6 0 -0.160944 0.655216 -1.819519 3 6 0 -0.452503 1.587666 -0.715094 4 6 0 -0.160944 2.952421 -0.889620 5 6 0 -0.444556 3.885043 0.106651 6 6 0 -1.053131 3.476252 1.294234 7 6 0 -1.375214 2.128426 1.472257 8 6 0 -1.078651 1.194957 0.481945 9 1 0 -1.340857 0.155342 0.628967 10 1 0 -1.865335 1.803046 2.385954 11 1 0 -1.284422 4.201464 2.069736 12 1 0 -0.197281 4.931897 -0.048287 13 1 0 0.303913 3.278873 -1.817102 14 1 0 -0.227986 1.118054 -2.804392 15 6 0 0.452503 -1.587666 -0.715094 16 6 0 0.160944 -2.952421 -0.889620 17 6 0 0.444556 -3.885043 0.106651 18 6 0 1.053131 -3.476252 1.294234 19 6 0 1.375214 -2.128426 1.472257 20 6 0 1.078651 -1.194957 0.481945 21 1 0 1.340857 -0.155342 0.628967 22 1 0 1.865335 -1.803046 2.385954 23 1 0 1.284422 -4.201464 2.069736 24 1 0 0.197281 -4.931897 -0.048287 25 1 0 -0.303913 -3.278873 -1.817102 26 1 0 0.227986 -1.118054 -2.804392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6399327 0.3840761 0.3342289 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2513690232 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 0.000000 -0.004363 Ang= -0.50 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701884601 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000074902 -0.000785593 -0.000641144 2 6 -0.000072534 0.000785815 0.000641144 3 6 -0.000039404 -0.000064533 -0.000229810 4 6 0.000118274 0.000326125 0.000179965 5 6 -0.000143851 -0.000136892 0.000095772 6 6 -0.000044522 0.000045730 0.000252669 7 6 -0.000045940 0.000167438 -0.000197111 8 6 0.000132094 0.000404341 0.001561820 9 1 0.000119008 -0.001171275 -0.001345798 10 1 0.000145068 -0.000133165 -0.000089488 11 1 0.000009655 0.000045251 0.000032707 12 1 -0.000037018 0.000011171 0.000117695 13 1 -0.000098764 0.000009617 0.000082278 14 1 -0.000041973 -0.000228306 0.000028090 15 6 -0.000039209 0.000064651 0.000229810 16 6 0.000117291 -0.000326480 -0.000179965 17 6 -0.000143438 0.000137325 -0.000095772 18 6 -0.000044660 -0.000045596 -0.000252669 19 6 -0.000046444 -0.000167298 0.000197111 20 6 0.000130874 -0.000404738 -0.001561820 21 1 0.000122537 0.001170911 0.001345798 22 1 0.000145469 0.000132727 0.000089488 23 1 0.000009519 -0.000045280 -0.000032707 24 1 -0.000037051 -0.000011060 -0.000117695 25 1 -0.000098792 -0.000009319 -0.000082278 26 1 -0.000041285 0.000228431 -0.000028090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561820 RMS 0.000435145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742020 RMS 0.000367105 Search for a local minimum. Step number 9 out of a maximum of 139 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 4 3 6 7 8 9 DE= -1.45D-04 DEPred=-1.06D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 6.0000D-01 2.6620D-01 Trust test= 1.36D+00 RLast= 8.87D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 -1 0 1 0 Eigenvalues --- 0.00820 0.01146 0.01697 0.01721 0.01887 Eigenvalues --- 0.01951 0.01960 0.02020 0.02041 0.02048 Eigenvalues --- 0.02068 0.02113 0.02123 0.02135 0.02136 Eigenvalues --- 0.02150 0.02151 0.02156 0.02173 0.02179 Eigenvalues --- 0.02184 0.02574 0.03076 0.15937 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16024 0.16034 Eigenvalues --- 0.21997 0.21997 0.22000 0.22000 0.22057 Eigenvalues --- 0.23352 0.23452 0.24401 0.24946 0.32173 Eigenvalues --- 0.34820 0.34827 0.34904 0.35041 0.35041 Eigenvalues --- 0.35053 0.35054 0.35115 0.35115 0.35202 Eigenvalues --- 0.35202 0.35590 0.37314 0.40649 0.41112 Eigenvalues --- 0.41514 0.41663 0.44452 0.44518 0.45285 Eigenvalues --- 0.45816 0.46084 0.46353 0.46962 0.46976 Eigenvalues --- 0.50680 0.64887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-7.96175129D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56762 -0.56762 Iteration 1 RMS(Cart)= 0.02200206 RMS(Int)= 0.00011853 Iteration 2 RMS(Cart)= 0.00019512 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000500 ClnCor: largest displacement from symmetrization is 9.04D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54997 0.00113 -0.00067 0.00113 0.00046 2.55044 R2 2.78645 0.00041 0.00021 0.00058 0.00079 2.78724 R3 2.06031 0.00004 -0.00002 0.00013 0.00011 2.06042 R4 2.78645 0.00041 0.00021 0.00058 0.00079 2.78724 R5 2.06031 0.00004 -0.00002 0.00013 0.00011 2.06042 R6 2.65775 0.00047 -0.00028 0.00072 0.00044 2.65819 R7 2.65853 0.00051 0.00032 0.00039 0.00071 2.65924 R8 2.63397 0.00000 0.00037 -0.00009 0.00029 2.63425 R9 2.05528 0.00010 0.00007 0.00012 0.00020 2.05547 R10 2.63739 0.00005 -0.00010 0.00015 0.00004 2.63743 R11 2.05368 0.00011 0.00015 0.00014 0.00028 2.05397 R12 2.64026 0.00036 0.00059 0.00015 0.00074 2.64100 R13 2.05349 0.00003 0.00004 0.00003 0.00007 2.05356 R14 2.63210 0.00006 0.00020 -0.00010 0.00010 2.63220 R15 2.05358 0.00021 0.00019 0.00029 0.00048 2.05406 R16 2.04507 0.00174 0.00216 0.00225 0.00442 2.04949 R17 2.65775 0.00047 -0.00028 0.00072 0.00044 2.65819 R18 2.65853 0.00051 0.00032 0.00039 0.00071 2.65924 R19 2.63397 0.00000 0.00037 -0.00009 0.00029 2.63425 R20 2.05528 0.00010 0.00007 0.00012 0.00020 2.05547 R21 2.63739 0.00005 -0.00010 0.00015 0.00004 2.63743 R22 2.05368 0.00011 0.00015 0.00014 0.00028 2.05397 R23 2.64026 0.00036 0.00059 0.00015 0.00074 2.64100 R24 2.05349 0.00003 0.00004 0.00003 0.00007 2.05356 R25 2.63210 0.00006 0.00020 -0.00010 0.00010 2.63220 R26 2.05358 0.00021 0.00019 0.00029 0.00048 2.05406 R27 2.04507 0.00174 0.00216 0.00225 0.00442 2.04949 A1 2.29333 0.00124 -0.00361 0.00012 -0.00350 2.28983 A2 2.01189 -0.00061 0.00222 -0.00043 0.00178 2.01367 A3 1.97794 -0.00064 0.00141 0.00025 0.00164 1.97958 A4 2.29333 0.00124 -0.00361 0.00012 -0.00350 2.28983 A5 2.01189 -0.00061 0.00222 -0.00043 0.00178 2.01367 A6 1.97794 -0.00064 0.00141 0.00025 0.00164 1.97958 A7 2.07111 -0.00040 0.00021 0.00052 0.00072 2.07184 A8 2.15171 0.00052 -0.00143 -0.00018 -0.00161 2.15010 A9 2.05865 -0.00013 0.00106 -0.00036 0.00070 2.05935 A10 2.11578 0.00012 -0.00060 0.00023 -0.00037 2.11541 A11 2.07795 -0.00001 0.00059 -0.00006 0.00053 2.07848 A12 2.08940 -0.00011 0.00003 -0.00016 -0.00013 2.08927 A13 2.09550 -0.00002 0.00000 -0.00006 -0.00007 2.09543 A14 2.09017 0.00001 -0.00005 0.00008 0.00004 2.09020 A15 2.09749 0.00001 0.00006 -0.00002 0.00004 2.09753 A16 2.08461 0.00004 0.00032 0.00006 0.00037 2.08499 A17 2.09971 -0.00006 -0.00027 -0.00006 -0.00033 2.09939 A18 2.09880 0.00002 -0.00006 0.00001 -0.00005 2.09875 A19 2.10232 0.00008 -0.00006 0.00007 0.00001 2.10233 A20 2.09433 0.00003 0.00002 0.00015 0.00016 2.09450 A21 2.08652 -0.00011 0.00004 -0.00023 -0.00020 2.08632 A22 2.10907 -0.00009 -0.00076 0.00015 -0.00062 2.10845 A23 2.08471 0.00010 -0.00016 -0.00032 -0.00049 2.08422 A24 2.08936 -0.00002 0.00089 0.00018 0.00106 2.09041 A25 2.07111 -0.00040 0.00021 0.00052 0.00072 2.07184 A26 2.15171 0.00052 -0.00143 -0.00018 -0.00161 2.15010 A27 2.05865 -0.00013 0.00106 -0.00036 0.00070 2.05935 A28 2.11578 0.00012 -0.00060 0.00023 -0.00037 2.11541 A29 2.07795 -0.00001 0.00059 -0.00006 0.00053 2.07848 A30 2.08940 -0.00011 0.00003 -0.00016 -0.00013 2.08927 A31 2.09550 -0.00002 0.00000 -0.00006 -0.00007 2.09543 A32 2.09017 0.00001 -0.00005 0.00008 0.00004 2.09020 A33 2.09749 0.00001 0.00006 -0.00002 0.00004 2.09753 A34 2.08461 0.00004 0.00032 0.00006 0.00037 2.08499 A35 2.09971 -0.00006 -0.00027 -0.00006 -0.00033 2.09939 A36 2.09880 0.00002 -0.00006 0.00001 -0.00005 2.09875 A37 2.10232 0.00008 -0.00006 0.00007 0.00001 2.10233 A38 2.09433 0.00003 0.00002 0.00015 0.00016 2.09450 A39 2.08652 -0.00011 0.00004 -0.00023 -0.00020 2.08632 A40 2.10907 -0.00009 -0.00076 0.00015 -0.00062 2.10845 A41 2.08471 0.00010 -0.00016 -0.00032 -0.00049 2.08422 A42 2.08936 -0.00002 0.00089 0.00018 0.00106 2.09041 D1 -0.10983 -0.00069 0.00380 -0.01278 -0.00898 -0.11881 D2 3.04071 -0.00041 0.00165 -0.00291 -0.00126 3.03945 D3 3.04071 -0.00041 0.00165 -0.00291 -0.00126 3.03945 D4 -0.09193 -0.00012 -0.00050 0.00695 0.00646 -0.08547 D5 2.63552 -0.00009 -0.01269 0.00205 -0.01064 2.62488 D6 -0.57035 -0.00033 -0.01574 0.00171 -0.01402 -0.58438 D7 -0.51489 -0.00037 -0.01057 -0.00767 -0.01824 -0.53313 D8 2.56242 -0.00060 -0.01362 -0.00800 -0.02162 2.54080 D9 2.63552 -0.00009 -0.01269 0.00205 -0.01064 2.62488 D10 -0.57035 -0.00033 -0.01574 0.00171 -0.01402 -0.58438 D11 -0.51489 -0.00037 -0.01057 -0.00767 -0.01824 -0.53313 D12 2.56242 -0.00060 -0.01362 -0.00800 -0.02162 2.54080 D13 3.11429 -0.00016 -0.00082 -0.00361 -0.00443 3.10986 D14 -0.03851 -0.00007 0.00168 -0.00142 0.00026 -0.03826 D15 0.03352 0.00003 0.00215 -0.00329 -0.00113 0.03239 D16 -3.11928 0.00012 0.00465 -0.00111 0.00355 -3.11573 D17 -3.09925 0.00011 -0.00160 0.00146 -0.00014 -3.09938 D18 0.03205 -0.00003 -0.00902 0.00365 -0.00536 0.02669 D19 -0.02150 -0.00013 -0.00466 0.00116 -0.00350 -0.02500 D20 3.10980 -0.00027 -0.01208 0.00335 -0.00873 3.10107 D21 -0.02243 0.00007 0.00203 0.00251 0.00453 -0.01790 D22 3.12762 0.00005 0.00112 0.00243 0.00356 3.13118 D23 3.13044 -0.00002 -0.00049 0.00031 -0.00018 3.13026 D24 -0.00269 -0.00004 -0.00139 0.00023 -0.00116 -0.00385 D25 -0.00146 -0.00008 -0.00372 0.00047 -0.00326 -0.00472 D26 -3.13162 -0.00004 -0.00197 -0.00078 -0.00275 -3.13438 D27 3.13163 -0.00006 -0.00282 0.00054 -0.00228 3.12936 D28 0.00147 -0.00001 -0.00106 -0.00071 -0.00177 -0.00030 D29 0.01330 -0.00001 0.00124 -0.00258 -0.00134 0.01196 D30 -3.12252 0.00011 0.00322 -0.00070 0.00251 -3.12001 D31 -3.13972 -0.00006 -0.00051 -0.00133 -0.00184 -3.14156 D32 0.00765 0.00006 0.00146 0.00055 0.00200 0.00966 D33 -0.00152 0.00013 0.00301 0.00176 0.00477 0.00325 D34 -3.13279 0.00027 0.01045 -0.00043 0.01002 -3.12277 D35 3.13432 0.00000 0.00105 -0.00011 0.00094 3.13526 D36 0.00305 0.00014 0.00849 -0.00230 0.00619 0.00924 D37 3.11429 -0.00016 -0.00082 -0.00361 -0.00443 3.10986 D38 -0.03851 -0.00007 0.00168 -0.00142 0.00026 -0.03826 D39 0.03352 0.00003 0.00215 -0.00329 -0.00113 0.03239 D40 -3.11928 0.00012 0.00465 -0.00111 0.00355 -3.11573 D41 -3.09925 0.00011 -0.00160 0.00146 -0.00014 -3.09938 D42 0.03205 -0.00003 -0.00902 0.00365 -0.00536 0.02669 D43 -0.02150 -0.00013 -0.00466 0.00116 -0.00350 -0.02500 D44 3.10980 -0.00027 -0.01208 0.00335 -0.00873 3.10107 D45 -0.02243 0.00007 0.00203 0.00251 0.00453 -0.01790 D46 3.12762 0.00005 0.00112 0.00243 0.00356 3.13118 D47 3.13044 -0.00002 -0.00049 0.00031 -0.00018 3.13026 D48 -0.00269 -0.00004 -0.00139 0.00023 -0.00116 -0.00385 D49 -0.00146 -0.00008 -0.00372 0.00047 -0.00326 -0.00472 D50 -3.13162 -0.00004 -0.00197 -0.00078 -0.00275 -3.13438 D51 3.13163 -0.00006 -0.00282 0.00054 -0.00228 3.12936 D52 0.00147 -0.00001 -0.00106 -0.00071 -0.00177 -0.00030 D53 0.01330 -0.00001 0.00124 -0.00258 -0.00134 0.01196 D54 -3.12252 0.00011 0.00322 -0.00070 0.00251 -3.12001 D55 -3.13972 -0.00006 -0.00051 -0.00133 -0.00184 -3.14156 D56 0.00765 0.00006 0.00146 0.00055 0.00200 0.00966 D57 -0.00152 0.00013 0.00301 0.00176 0.00477 0.00325 D58 -3.13279 0.00027 0.01045 -0.00043 0.01002 -3.12277 D59 3.13432 0.00000 0.00105 -0.00011 0.00094 3.13526 D60 0.00305 0.00014 0.00849 -0.00230 0.00619 0.00924 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.075007 0.001800 NO RMS Displacement 0.022032 0.001200 NO Predicted change in Energy=-3.993665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364315 -0.008208 0.005706 2 6 0 -0.364289 0.009306 1.355224 3 6 0 0.743484 -0.045641 2.327478 4 6 0 0.582852 0.590995 3.571492 5 6 0 1.581105 0.539964 4.543131 6 6 0 2.758069 -0.169509 4.299624 7 6 0 2.922393 -0.830161 3.079092 8 6 0 1.928243 -0.771717 2.105220 9 1 0 2.059703 -1.302989 1.168898 10 1 0 3.826822 -1.401962 2.887949 11 1 0 3.535842 -0.217308 5.057053 12 1 0 1.436222 1.048576 5.492711 13 1 0 -0.336551 1.136742 3.771418 14 1 0 -1.348451 0.058937 1.821890 15 6 0 0.743618 0.043400 -0.966549 16 6 0 0.581068 -0.592749 -2.210563 17 6 0 1.579470 -0.544727 -3.182202 18 6 0 2.758568 0.161195 -2.938695 19 6 0 2.924882 0.821349 -1.718162 20 6 0 1.930560 0.765901 -0.744290 21 1 0 2.063621 1.296775 0.192032 22 1 0 3.831030 1.390421 -1.527019 23 1 0 3.536481 0.206650 -3.696123 24 1 0 1.433055 -1.052900 -4.131781 25 1 0 -0.339975 -1.135723 -2.410488 26 1 0 -1.348623 -0.054873 -0.460960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349632 0.000000 3 C 2.572790 1.474943 0.000000 4 C 3.737781 2.479372 1.406655 0.000000 5 C 4.967231 3.772123 2.440013 1.393986 0.000000 6 C 5.311595 4.295415 2.821924 2.416633 1.395669 7 C 4.574250 3.805089 2.434756 2.781294 2.412407 8 C 3.201051 2.535388 1.407209 2.411849 2.790058 9 H 2.984181 2.762711 2.157699 3.397164 3.874401 10 H 5.274041 4.680420 3.414777 3.868133 3.399110 11 H 6.385222 5.381999 3.908620 3.402998 2.158373 12 H 5.870771 4.630412 3.419926 2.151442 1.086912 13 H 3.936023 2.666435 2.156262 1.087709 2.151532 14 H 2.066775 1.090328 2.154704 2.659723 4.027263 15 C 1.474943 2.572790 3.295230 4.573787 5.595046 16 C 2.479372 3.737781 4.573787 5.901984 6.920657 17 C 3.772123 4.967231 5.595046 6.920657 7.801111 18 C 4.295415 5.311595 5.642333 6.877572 7.583377 19 C 3.805089 4.574250 4.677326 5.789526 6.410048 20 C 2.535388 3.201051 3.391683 4.524697 5.303771 21 H 2.762711 2.984181 2.846924 3.756535 4.442708 22 H 4.680420 5.274041 5.143186 6.097915 6.529331 23 H 5.381999 6.385222 6.644415 7.854291 8.474663 24 H 4.630412 5.870771 6.573592 7.922478 8.821181 25 H 2.666435 3.936023 4.981013 6.294224 7.406167 26 H 1.090328 2.066775 3.486027 4.517567 5.829071 6 7 8 9 10 6 C 0.000000 7 C 1.397556 0.000000 8 C 2.422123 1.392902 0.000000 9 H 3.402049 2.148637 1.084541 0.000000 10 H 2.157313 1.086960 2.148133 2.467314 0.000000 11 H 1.086698 2.159685 3.406620 4.298306 2.488591 12 H 2.157421 3.400576 3.876938 4.961244 4.301731 13 H 3.400289 3.868945 3.398194 4.297375 4.955724 14 H 4.801549 4.539952 3.392195 3.727836 5.482167 15 C 5.642333 4.677326 3.391683 2.846924 5.143186 16 C 6.877572 5.789526 4.524697 3.756535 6.097915 17 C 7.583377 6.410048 5.303771 4.442708 6.529331 18 C 7.245869 6.101097 5.196233 4.416397 6.126532 19 C 6.101097 5.073573 4.260211 3.687339 5.193541 20 C 5.196233 4.260211 3.237897 2.820864 4.635579 21 H 4.416397 3.687339 2.820864 2.777240 4.202384 22 H 6.126532 5.193541 4.635579 4.202384 5.223922 23 H 8.042350 6.881542 6.099115 5.303613 6.783946 24 H 8.580480 7.366439 6.262943 5.343448 7.424862 25 H 7.453661 6.393114 5.066452 4.312591 6.745852 26 H 6.288181 5.601305 4.223386 3.978809 6.309918 11 12 13 14 15 11 H 0.000000 12 H 2.490113 0.000000 13 H 4.299039 2.472518 0.000000 14 H 5.865059 4.712613 2.446685 0.000000 15 C 6.644415 6.573592 4.981013 3.486027 0.000000 16 C 7.854291 7.922478 6.294224 4.517567 1.406655 17 C 8.474663 8.821181 7.406167 5.829071 2.440013 18 C 8.042350 8.580480 7.453661 6.288181 2.821924 19 C 6.881542 7.366439 6.393114 5.601305 2.434756 20 C 6.099115 6.262943 5.066452 4.223386 1.407209 21 H 5.303613 5.343448 4.312591 3.978809 2.157699 22 H 6.783946 7.424862 6.745852 6.309918 3.414777 23 H 8.763437 9.463329 8.463428 7.371082 3.908620 24 H 9.463329 9.851246 8.389672 6.664770 3.419926 25 H 8.463428 8.389672 6.586355 4.511902 2.156262 26 H 7.371082 6.664770 4.511902 2.285685 2.154704 16 17 18 19 20 16 C 0.000000 17 C 1.393986 0.000000 18 C 2.416633 1.395669 0.000000 19 C 2.781294 2.412407 1.397556 0.000000 20 C 2.411849 2.790058 2.422123 1.392902 0.000000 21 H 3.397164 3.874401 3.402049 2.148637 1.084541 22 H 3.868133 3.399110 2.157313 1.086960 2.148133 23 H 3.402998 2.158373 1.086698 2.159685 3.406620 24 H 2.151442 1.086912 2.157421 3.400576 3.876938 25 H 1.087709 2.151532 3.400289 3.868945 3.398194 26 H 2.659723 4.027263 4.801549 4.539952 3.392195 21 22 23 24 25 21 H 0.000000 22 H 2.467314 0.000000 23 H 4.298306 2.488591 0.000000 24 H 4.961244 4.301731 2.490113 0.000000 25 H 4.297375 4.955724 4.299039 2.472518 0.000000 26 H 3.727836 5.482167 5.865059 4.712613 2.446685 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 0.163222 -0.654779 -1.824548 2 6 0 -0.163222 0.654779 -1.824548 3 6 0 -0.462133 1.581477 -0.716694 4 6 0 -0.163222 2.946475 -0.878285 5 6 0 -0.458349 3.873532 0.120044 6 6 0 -1.080795 3.457967 1.298076 7 6 0 -1.408902 2.109569 1.463395 8 6 0 -1.106031 1.182240 0.469158 9 1 0 -1.381381 0.141606 0.601419 10 1 0 -1.911928 1.779571 2.368685 11 1 0 -1.318613 4.178602 2.075920 12 1 0 -0.208307 4.921217 -0.025605 13 1 0 0.312352 3.278331 -1.798509 14 1 0 -0.235400 1.118336 -2.808784 15 6 0 0.462133 -1.581477 -0.716694 16 6 0 0.163222 -2.946475 -0.878285 17 6 0 0.458349 -3.873532 0.120044 18 6 0 1.080795 -3.457967 1.298076 19 6 0 1.408902 -2.109569 1.463395 20 6 0 1.106031 -1.182240 0.469158 21 1 0 1.381381 -0.141606 0.601419 22 1 0 1.911928 -1.779571 2.368685 23 1 0 1.318613 -4.178602 2.075920 24 1 0 0.208307 -4.921217 -0.025605 25 1 0 -0.312352 -3.278331 -1.798509 26 1 0 0.235400 -1.118336 -2.808784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6289336 0.3851022 0.3358527 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.3207675265 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000000 0.000000 -0.003379 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701931529 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000005407 -0.000208711 -0.000108694 2 6 -0.000004778 0.000208726 0.000108694 3 6 -0.000068325 -0.000101313 -0.000071552 4 6 0.000131467 -0.000029530 0.000151080 5 6 -0.000085794 0.000043729 -0.000036272 6 6 0.000034443 0.000003876 -0.000004495 7 6 -0.000047955 -0.000006291 -0.000015007 8 6 -0.000045894 -0.000019009 0.000386816 9 1 0.000080216 -0.000088496 -0.000165611 10 1 0.000016116 -0.000021870 -0.000019935 11 1 -0.000005904 -0.000007493 0.000009539 12 1 0.000004994 0.000004768 0.000011429 13 1 -0.000004400 0.000041118 -0.000019032 14 1 -0.000004187 -0.000029813 -0.000009440 15 6 -0.000068019 0.000101519 0.000071552 16 6 0.000131555 0.000029134 -0.000151080 17 6 -0.000085926 -0.000043470 0.000036272 18 6 0.000034431 -0.000003980 0.000004495 19 6 -0.000047936 0.000006435 0.000015007 20 6 -0.000045837 0.000019147 -0.000386816 21 1 0.000080483 0.000088253 0.000165611 22 1 0.000016181 0.000021821 0.000019935 23 1 -0.000005882 0.000007511 -0.000009539 24 1 0.000004980 -0.000004783 -0.000011429 25 1 -0.000004524 -0.000041105 0.000019032 26 1 -0.000004097 0.000029825 0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386816 RMS 0.000091870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573623 RMS 0.000117081 Search for a local minimum. Step number 10 out of a maximum of 139 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 4 3 6 7 8 9 10 DE= -4.69D-05 DEPred=-3.99D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 6.0000D-01 1.7016D-01 Trust test= 1.18D+00 RLast= 5.67D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 -1 -1 0 1 0 Eigenvalues --- 0.00763 0.01146 0.01698 0.01710 0.01887 Eigenvalues --- 0.01888 0.01951 0.01972 0.02021 0.02041 Eigenvalues --- 0.02069 0.02122 0.02123 0.02135 0.02135 Eigenvalues --- 0.02150 0.02151 0.02156 0.02176 0.02178 Eigenvalues --- 0.02179 0.02799 0.02838 0.15929 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16037 Eigenvalues --- 0.21997 0.21997 0.22000 0.22000 0.22060 Eigenvalues --- 0.23369 0.23451 0.24604 0.24940 0.32548 Eigenvalues --- 0.34635 0.34827 0.34904 0.34998 0.35041 Eigenvalues --- 0.35046 0.35053 0.35064 0.35115 0.35119 Eigenvalues --- 0.35202 0.35202 0.35590 0.40647 0.40915 Eigenvalues --- 0.41517 0.41707 0.44203 0.44518 0.45247 Eigenvalues --- 0.45285 0.46190 0.46353 0.46976 0.47021 Eigenvalues --- 0.52764 0.64229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.06300393D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42093 -0.55386 0.13293 Iteration 1 RMS(Cart)= 0.00858174 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 5.95D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55044 0.00033 0.00035 -0.00018 0.00017 2.55061 R2 2.78724 0.00016 0.00028 -0.00019 0.00009 2.78733 R3 2.06042 -0.00000 0.00005 -0.00003 0.00002 2.06044 R4 2.78724 0.00016 0.00028 -0.00019 0.00009 2.78733 R5 2.06042 -0.00000 0.00005 -0.00003 0.00002 2.06044 R6 2.65819 0.00012 0.00025 0.00001 0.00026 2.65846 R7 2.65924 0.00006 0.00022 -0.00016 0.00006 2.65930 R8 2.63425 -0.00007 0.00003 -0.00019 -0.00015 2.63410 R9 2.05547 0.00002 0.00007 0.00001 0.00007 2.05554 R10 2.63743 0.00001 0.00004 0.00008 0.00012 2.63755 R11 2.05397 0.00001 0.00008 -0.00004 0.00005 2.05402 R12 2.64100 -0.00000 0.00017 -0.00013 0.00004 2.64104 R13 2.05356 0.00000 0.00002 -0.00001 0.00001 2.05357 R14 2.63220 -0.00003 -0.00000 -0.00003 -0.00004 2.63217 R15 2.05406 0.00003 0.00016 -0.00006 0.00010 2.05416 R16 2.04949 0.00020 0.00135 -0.00035 0.00100 2.05049 R17 2.65819 0.00012 0.00025 0.00001 0.00026 2.65846 R18 2.65924 0.00006 0.00022 -0.00016 0.00006 2.65930 R19 2.63425 -0.00007 0.00003 -0.00019 -0.00015 2.63410 R20 2.05547 0.00002 0.00007 0.00001 0.00007 2.05554 R21 2.63743 0.00001 0.00004 0.00008 0.00012 2.63755 R22 2.05397 0.00001 0.00008 -0.00004 0.00005 2.05402 R23 2.64100 -0.00000 0.00017 -0.00013 0.00004 2.64104 R24 2.05356 0.00000 0.00002 -0.00001 0.00001 2.05357 R25 2.63220 -0.00003 -0.00000 -0.00003 -0.00004 2.63217 R26 2.05406 0.00003 0.00016 -0.00006 0.00010 2.05416 R27 2.04949 0.00020 0.00135 -0.00035 0.00100 2.05049 A1 2.28983 0.00057 -0.00063 -0.00009 -0.00072 2.28911 A2 2.01367 -0.00030 0.00023 0.00001 0.00023 2.01391 A3 1.97958 -0.00028 0.00036 0.00008 0.00043 1.98001 A4 2.28983 0.00057 -0.00063 -0.00009 -0.00072 2.28911 A5 2.01367 -0.00030 0.00023 0.00001 0.00023 2.01391 A6 1.97958 -0.00028 0.00036 0.00008 0.00043 1.98001 A7 2.07184 -0.00008 0.00026 0.00030 0.00055 2.07239 A8 2.15010 0.00021 -0.00034 -0.00015 -0.00049 2.14961 A9 2.05935 -0.00013 0.00005 -0.00017 -0.00012 2.05922 A10 2.11541 0.00008 -0.00002 0.00010 0.00009 2.11550 A11 2.07848 -0.00005 0.00009 -0.00017 -0.00009 2.07840 A12 2.08927 -0.00003 -0.00006 0.00006 -0.00000 2.08927 A13 2.09543 -0.00001 -0.00003 -0.00000 -0.00003 2.09540 A14 2.09020 0.00001 0.00003 0.00003 0.00006 2.09026 A15 2.09753 -0.00000 0.00000 -0.00003 -0.00003 2.09750 A16 2.08499 -0.00002 0.00008 -0.00007 0.00001 2.08499 A17 2.09939 0.00000 -0.00007 0.00003 -0.00004 2.09935 A18 2.09875 0.00001 -0.00001 0.00004 0.00003 2.09878 A19 2.10233 0.00002 0.00002 -0.00001 0.00001 2.10234 A20 2.09450 0.00001 0.00006 0.00006 0.00013 2.09462 A21 2.08632 -0.00003 -0.00009 -0.00005 -0.00014 2.08619 A22 2.10845 0.00005 -0.00008 0.00014 0.00006 2.10851 A23 2.08422 0.00003 -0.00017 0.00008 -0.00008 2.08414 A24 2.09041 -0.00008 0.00023 -0.00021 0.00003 2.09044 A25 2.07184 -0.00008 0.00026 0.00030 0.00055 2.07239 A26 2.15010 0.00021 -0.00034 -0.00015 -0.00049 2.14961 A27 2.05935 -0.00013 0.00005 -0.00017 -0.00012 2.05922 A28 2.11541 0.00008 -0.00002 0.00010 0.00009 2.11550 A29 2.07848 -0.00005 0.00009 -0.00017 -0.00009 2.07840 A30 2.08927 -0.00003 -0.00006 0.00006 -0.00000 2.08927 A31 2.09543 -0.00001 -0.00003 -0.00000 -0.00003 2.09540 A32 2.09020 0.00001 0.00003 0.00003 0.00006 2.09026 A33 2.09753 -0.00000 0.00000 -0.00003 -0.00003 2.09750 A34 2.08499 -0.00002 0.00008 -0.00007 0.00001 2.08499 A35 2.09939 0.00000 -0.00007 0.00003 -0.00004 2.09935 A36 2.09875 0.00001 -0.00001 0.00004 0.00003 2.09878 A37 2.10233 0.00002 0.00002 -0.00001 0.00001 2.10234 A38 2.09450 0.00001 0.00006 0.00006 0.00013 2.09462 A39 2.08632 -0.00003 -0.00009 -0.00005 -0.00014 2.08619 A40 2.10845 0.00005 -0.00008 0.00014 0.00006 2.10851 A41 2.08422 0.00003 -0.00017 0.00008 -0.00008 2.08414 A42 2.09041 -0.00008 0.00023 -0.00021 0.00003 2.09044 D1 -0.11881 -0.00027 -0.00467 -0.00152 -0.00619 -0.12500 D2 3.03945 -0.00018 -0.00092 -0.00163 -0.00254 3.03691 D3 3.03945 -0.00018 -0.00092 -0.00163 -0.00254 3.03691 D4 -0.08547 -0.00010 0.00283 -0.00173 0.00110 -0.08437 D5 2.62488 -0.00005 -0.00151 -0.00101 -0.00251 2.62236 D6 -0.58438 -0.00011 -0.00222 -0.00143 -0.00365 -0.58803 D7 -0.53313 -0.00014 -0.00520 -0.00090 -0.00610 -0.53923 D8 2.54080 -0.00020 -0.00591 -0.00133 -0.00724 2.53356 D9 2.62488 -0.00005 -0.00151 -0.00101 -0.00251 2.62236 D10 -0.58438 -0.00011 -0.00222 -0.00143 -0.00365 -0.58803 D11 -0.53313 -0.00014 -0.00520 -0.00090 -0.00610 -0.53923 D12 2.54080 -0.00020 -0.00591 -0.00133 -0.00724 2.53356 D13 3.10986 -0.00002 -0.00167 0.00041 -0.00127 3.10859 D14 -0.03826 -0.00005 -0.00029 -0.00145 -0.00173 -0.03999 D15 0.03239 0.00002 -0.00098 0.00081 -0.00017 0.03221 D16 -3.11573 -0.00000 0.00041 -0.00104 -0.00064 -3.11637 D17 -3.09938 0.00005 0.00032 0.00094 0.00126 -3.09813 D18 0.02669 0.00005 -0.00015 0.00148 0.00134 0.02803 D19 -0.02500 -0.00001 -0.00038 0.00054 0.00015 -0.02485 D20 3.10107 -0.00001 -0.00084 0.00108 0.00023 3.10131 D21 -0.01790 -0.00002 0.00143 -0.00140 0.00003 -0.01787 D22 3.13118 -0.00001 0.00123 -0.00113 0.00010 3.13128 D23 3.13026 0.00001 0.00004 0.00046 0.00050 3.13076 D24 -0.00385 0.00001 -0.00016 0.00073 0.00057 -0.00328 D25 -0.00472 0.00000 -0.00050 0.00063 0.00013 -0.00459 D26 -3.13438 0.00001 -0.00070 0.00091 0.00021 -3.13416 D27 3.12936 -0.00000 -0.00030 0.00036 0.00006 3.12942 D28 -0.00030 0.00001 -0.00050 0.00064 0.00014 -0.00016 D29 0.01196 0.00001 -0.00085 0.00070 -0.00015 0.01181 D30 -3.12001 0.00001 0.00030 -0.00041 -0.00010 -3.12011 D31 -3.14156 -0.00000 -0.00066 0.00042 -0.00023 3.14139 D32 0.00966 -0.00000 0.00050 -0.00069 -0.00019 0.00947 D33 0.00325 -0.00000 0.00130 -0.00129 0.00001 0.00326 D34 -3.12277 -0.00000 0.00177 -0.00184 -0.00007 -3.12284 D35 3.13526 0.00000 0.00015 -0.00019 -0.00004 3.13522 D36 0.00924 -0.00000 0.00062 -0.00074 -0.00012 0.00912 D37 3.10986 -0.00002 -0.00167 0.00041 -0.00127 3.10859 D38 -0.03826 -0.00005 -0.00029 -0.00145 -0.00173 -0.03999 D39 0.03239 0.00002 -0.00098 0.00081 -0.00017 0.03221 D40 -3.11573 -0.00000 0.00041 -0.00104 -0.00064 -3.11637 D41 -3.09938 0.00005 0.00032 0.00094 0.00126 -3.09813 D42 0.02669 0.00005 -0.00015 0.00148 0.00134 0.02803 D43 -0.02500 -0.00001 -0.00038 0.00054 0.00015 -0.02485 D44 3.10107 -0.00001 -0.00084 0.00108 0.00023 3.10131 D45 -0.01790 -0.00002 0.00143 -0.00140 0.00003 -0.01787 D46 3.13118 -0.00001 0.00123 -0.00113 0.00010 3.13128 D47 3.13026 0.00001 0.00004 0.00046 0.00050 3.13076 D48 -0.00385 0.00001 -0.00016 0.00073 0.00057 -0.00328 D49 -0.00472 0.00000 -0.00050 0.00063 0.00013 -0.00459 D50 -3.13438 0.00001 -0.00070 0.00091 0.00021 -3.13416 D51 3.12936 -0.00000 -0.00030 0.00036 0.00006 3.12942 D52 -0.00030 0.00001 -0.00050 0.00064 0.00014 -0.00016 D53 0.01196 0.00001 -0.00085 0.00070 -0.00015 0.01181 D54 -3.12001 0.00001 0.00030 -0.00041 -0.00010 -3.12011 D55 -3.14156 -0.00000 -0.00066 0.00042 -0.00023 3.14139 D56 0.00966 -0.00000 0.00050 -0.00069 -0.00019 0.00947 D57 0.00325 -0.00000 0.00130 -0.00129 0.00001 0.00326 D58 -3.12277 -0.00000 0.00177 -0.00184 -0.00007 -3.12284 D59 3.13526 0.00000 0.00015 -0.00019 -0.00004 3.13522 D60 0.00924 -0.00000 0.00062 -0.00074 -0.00012 0.00912 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.030930 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-3.483429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365003 -0.009652 0.005681 2 6 0 -0.364973 0.010752 1.355249 3 6 0 0.743320 -0.045600 2.326901 4 6 0 0.587388 0.596578 3.568821 5 6 0 1.585838 0.543063 4.540008 6 6 0 2.758390 -0.174428 4.298360 7 6 0 2.918033 -0.840372 3.080060 8 6 0 1.923664 -0.779481 2.106589 9 1 0 2.051463 -1.315039 1.171587 10 1 0 3.818909 -1.418306 2.890284 11 1 0 3.536226 -0.224322 5.055596 12 1 0 1.444621 1.055934 5.487877 13 1 0 -0.328418 1.149001 3.767114 14 1 0 -1.349058 0.060838 1.822054 15 6 0 0.743454 0.043360 -0.965971 16 6 0 0.585587 -0.598345 -2.207892 17 6 0 1.584194 -0.547841 -3.179078 18 6 0 2.758903 0.166113 -2.937430 19 6 0 2.920552 0.831573 -1.719130 20 6 0 1.926005 0.773680 -0.745659 21 1 0 2.055417 1.308850 0.189343 22 1 0 3.823166 1.406789 -1.529354 23 1 0 3.536886 0.213663 -3.694666 24 1 0 1.441432 -1.060284 -4.126948 25 1 0 -0.331880 -1.148006 -2.406184 26 1 0 -1.349235 -0.056772 -0.461124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349722 0.000000 3 C 2.572496 1.474990 0.000000 4 C 3.737717 2.479937 1.406796 0.000000 5 C 4.967031 3.772494 2.440124 1.393904 0.000000 6 C 5.311293 4.295531 2.822013 2.416594 1.395731 7 C 4.573864 3.804932 2.434807 2.781297 2.412485 8 C 3.200695 2.535121 1.407242 2.411907 2.790122 9 H 2.983736 2.762356 2.158115 3.397724 3.874998 10 H 5.273553 4.680107 3.414816 3.868190 3.399288 11 H 6.384929 5.382117 3.908714 3.402943 2.158408 12 H 5.870663 4.630945 3.420084 2.151426 1.086938 13 H 3.936012 2.667216 2.156365 1.087747 2.151489 14 H 2.067013 1.090339 2.155051 2.662337 4.029073 15 C 1.474990 2.572496 3.294073 4.571077 5.592416 16 C 2.479937 3.737717 4.571077 5.899004 6.916463 17 C 3.772494 4.967031 5.592416 6.916463 7.795791 18 C 4.295531 5.311293 5.640973 6.872560 7.578275 19 C 3.804932 4.573864 4.677621 5.784575 6.406365 20 C 2.535121 3.200695 3.392725 4.520840 5.301620 21 H 2.762356 2.983736 2.850489 3.752774 4.442434 22 H 4.680107 5.273553 5.144471 6.092462 6.526010 23 H 5.382117 6.384929 6.643079 7.848848 8.469058 24 H 4.630945 5.870663 6.570320 7.918298 8.815197 25 H 2.667216 3.936012 4.977293 6.292004 7.401820 26 H 1.090339 2.067013 3.485971 4.518610 5.829733 6 7 8 9 10 6 C 0.000000 7 C 1.397577 0.000000 8 C 2.422131 1.392883 0.000000 9 H 3.402565 2.149075 1.085073 0.000000 10 H 2.157454 1.087014 2.148075 2.467478 0.000000 11 H 1.086704 2.159727 3.406641 4.298804 2.488791 12 H 2.157483 3.400662 3.877028 4.961868 4.301929 13 H 3.400305 3.868991 3.398273 4.297917 4.955826 14 H 4.801934 4.539033 3.390842 3.725545 5.480590 15 C 5.640973 4.677621 3.392725 2.850489 5.144471 16 C 6.872560 5.784575 4.520840 3.752774 6.092462 17 C 7.578275 6.406365 5.301620 4.442434 6.526010 18 C 7.243799 6.103156 5.199413 4.424738 6.131577 19 C 6.103156 5.082089 4.269123 3.703985 5.207273 20 C 5.199413 4.269123 3.247712 2.838013 4.648437 21 H 4.424738 3.703985 2.838013 2.801716 4.224022 22 H 6.131577 5.207273 4.648437 4.224022 5.245414 23 H 8.040220 6.884103 6.102735 5.312611 6.790024 24 H 8.573501 7.360005 6.258464 5.339617 7.417689 25 H 7.446377 6.383999 5.058498 4.302170 6.734588 26 H 6.288014 5.600321 4.222242 3.976648 6.308361 11 12 13 14 15 11 H 0.000000 12 H 2.490128 0.000000 13 H 4.299033 2.472520 0.000000 14 H 5.865417 4.715201 2.451339 0.000000 15 C 6.643079 6.570320 4.977293 3.485971 0.000000 16 C 7.848848 7.918298 6.292004 4.518610 1.406796 17 C 8.469058 8.815197 7.401820 5.829733 2.440124 18 C 8.040220 8.573501 7.446377 6.288014 2.822013 19 C 6.884103 7.360005 6.383999 5.600321 2.434807 20 C 6.102735 6.258464 5.058498 4.222242 1.407242 21 H 5.312611 5.339617 4.302170 3.976648 2.158115 22 H 6.790024 7.417689 6.734588 6.308361 3.414816 23 H 8.761216 9.455480 8.455388 7.370889 3.908714 24 H 9.455480 9.844960 8.386269 6.665911 3.420084 25 H 8.455388 8.386269 6.586794 4.513751 2.156365 26 H 7.370889 6.665911 4.513751 2.286205 2.155051 16 17 18 19 20 16 C 0.000000 17 C 1.393904 0.000000 18 C 2.416594 1.395731 0.000000 19 C 2.781297 2.412485 1.397577 0.000000 20 C 2.411907 2.790122 2.422131 1.392883 0.000000 21 H 3.397724 3.874998 3.402565 2.149075 1.085073 22 H 3.868190 3.399288 2.157454 1.087014 2.148075 23 H 3.402943 2.158408 1.086704 2.159727 3.406641 24 H 2.151426 1.086938 2.157483 3.400662 3.877028 25 H 1.087747 2.151489 3.400305 3.868991 3.398273 26 H 2.662337 4.029073 4.801934 4.539033 3.390842 21 22 23 24 25 21 H 0.000000 22 H 2.467478 0.000000 23 H 4.298804 2.488791 0.000000 24 H 4.961868 4.301929 2.490128 0.000000 25 H 4.297917 4.955826 4.299033 2.472520 0.000000 26 H 3.725545 5.480590 5.865417 4.715201 2.451339 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.020164 -0.674560 -1.825216 2 6 0 0.020164 0.674560 -1.825216 3 6 0 -0.020164 1.646913 -0.716839 4 6 0 0.640046 2.879219 -0.873739 5 6 0 0.602382 3.851068 0.124791 6 6 0 -0.116831 3.620015 1.298423 7 6 0 -0.800450 2.411677 1.459069 8 6 0 -0.755439 1.437435 0.464609 9 1 0 -1.304551 0.510440 0.593215 10 1 0 -1.379765 2.230435 2.360815 11 1 0 -0.154367 4.377887 2.076333 12 1 0 1.128980 4.791265 -0.017199 13 1 0 1.193956 3.069354 -1.790377 14 1 0 0.075655 1.140596 -2.809376 15 6 0 0.020164 -1.646913 -0.716839 16 6 0 -0.640046 -2.879219 -0.873739 17 6 0 -0.602382 -3.851068 0.124791 18 6 0 0.116831 -3.620015 1.298423 19 6 0 0.800450 -2.411677 1.459069 20 6 0 0.755439 -1.437435 0.464609 21 1 0 1.304551 -0.510440 0.593215 22 1 0 1.379765 -2.230435 2.360815 23 1 0 0.154367 -4.377887 2.076333 24 1 0 -1.128980 -4.791265 -0.017199 25 1 0 -1.193956 -3.069354 -1.790377 26 1 0 -0.075655 -1.140596 -2.809376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6257354 0.3850810 0.3362536 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2736867589 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.990782 -0.000000 0.000000 0.135469 Ang= 15.57 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701936542 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000017161 0.000019503 0.000062848 2 6 -0.000017220 -0.000019451 -0.000062848 3 6 -0.000006339 -0.000036064 0.000048322 4 6 0.000051418 -0.000013926 0.000007709 5 6 -0.000020627 0.000020945 -0.000015247 6 6 0.000018668 -0.000012189 -0.000027346 7 6 0.000008272 -0.000004020 0.000016777 8 6 -0.000061621 -0.000078241 -0.000016023 9 1 0.000027025 0.000088281 0.000105514 10 1 -0.000008177 0.000002986 0.000004413 11 1 -0.000005096 -0.000007388 0.000002260 12 1 0.000006735 0.000000812 -0.000007583 13 1 0.000002377 0.000005960 -0.000011722 14 1 0.000004501 -0.000003166 0.000000207 15 6 -0.000006230 0.000036083 -0.000048322 16 6 0.000051459 0.000013770 -0.000007709 17 6 -0.000020690 -0.000020883 0.000015247 18 6 0.000018705 0.000012133 0.000027346 19 6 0.000008284 0.000003996 -0.000016777 20 6 -0.000061385 0.000078426 0.000016023 21 1 0.000026759 -0.000088362 -0.000105514 22 1 -0.000008186 -0.000002961 -0.000004413 23 1 -0.000005074 0.000007403 -0.000002260 24 1 0.000006732 -0.000000832 0.000007583 25 1 0.000002359 -0.000005967 0.000011722 26 1 0.000004511 0.000003153 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105514 RMS 0.000033677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212809 RMS 0.000043547 Search for a local minimum. Step number 11 out of a maximum of 139 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 4 3 6 7 8 9 10 11 DE= -5.01D-06 DEPred=-3.48D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 6.0000D-01 5.1512D-02 Trust test= 1.44D+00 RLast= 1.72D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 -1 -1 0 1 0 Eigenvalues --- 0.00685 0.01146 0.01698 0.01699 0.01753 Eigenvalues --- 0.01888 0.01951 0.01975 0.02036 0.02041 Eigenvalues --- 0.02069 0.02121 0.02123 0.02134 0.02135 Eigenvalues --- 0.02151 0.02151 0.02156 0.02178 0.02179 Eigenvalues --- 0.02179 0.02664 0.02996 0.15836 0.15986 Eigenvalues --- 0.15993 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16043 Eigenvalues --- 0.21997 0.21998 0.22000 0.22001 0.22066 Eigenvalues --- 0.23282 0.23451 0.24550 0.24938 0.31162 Eigenvalues --- 0.34416 0.34827 0.34880 0.34904 0.35041 Eigenvalues --- 0.35043 0.35053 0.35066 0.35115 0.35119 Eigenvalues --- 0.35202 0.35202 0.35590 0.40648 0.40782 Eigenvalues --- 0.41518 0.41811 0.43459 0.44518 0.45044 Eigenvalues --- 0.45285 0.46242 0.46353 0.46959 0.46976 Eigenvalues --- 0.54398 0.57519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-9.22552219D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30832 -0.32938 0.03819 -0.01713 Iteration 1 RMS(Cart)= 0.00231904 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55061 0.00004 0.00002 -0.00007 -0.00005 2.55056 R2 2.78733 0.00008 0.00002 0.00010 0.00011 2.78744 R3 2.06044 -0.00000 0.00000 -0.00000 0.00000 2.06044 R4 2.78733 0.00008 0.00002 0.00010 0.00011 2.78744 R5 2.06044 -0.00000 0.00000 -0.00000 0.00000 2.06044 R6 2.65846 -0.00001 0.00006 -0.00006 0.00000 2.65846 R7 2.65930 -0.00002 0.00001 -0.00006 -0.00005 2.65925 R8 2.63410 -0.00002 -0.00004 -0.00002 -0.00006 2.63403 R9 2.05554 -0.00000 0.00002 -0.00000 0.00002 2.05556 R10 2.63755 -0.00000 0.00003 0.00002 0.00005 2.63760 R11 2.05402 -0.00001 0.00001 -0.00002 -0.00001 2.05401 R12 2.64104 -0.00004 0.00001 -0.00007 -0.00006 2.64098 R13 2.05357 -0.00000 0.00000 -0.00000 -0.00000 2.05357 R14 2.63217 0.00000 -0.00001 0.00004 0.00003 2.63220 R15 2.05416 -0.00001 0.00003 -0.00003 0.00000 2.05416 R16 2.05049 -0.00013 0.00028 -0.00033 -0.00005 2.05044 R17 2.65846 -0.00001 0.00006 -0.00006 0.00000 2.65846 R18 2.65930 -0.00002 0.00001 -0.00006 -0.00005 2.65925 R19 2.63410 -0.00002 -0.00004 -0.00002 -0.00006 2.63403 R20 2.05554 -0.00000 0.00002 -0.00000 0.00002 2.05556 R21 2.63755 -0.00000 0.00003 0.00002 0.00005 2.63760 R22 2.05402 -0.00001 0.00001 -0.00002 -0.00001 2.05401 R23 2.64104 -0.00004 0.00001 -0.00007 -0.00006 2.64098 R24 2.05357 -0.00000 0.00000 -0.00000 -0.00000 2.05357 R25 2.63217 0.00000 -0.00001 0.00004 0.00003 2.63220 R26 2.05416 -0.00001 0.00003 -0.00003 0.00000 2.05416 R27 2.05049 -0.00013 0.00028 -0.00033 -0.00005 2.05044 A1 2.28911 0.00021 -0.00026 0.00031 0.00006 2.28917 A2 2.01391 -0.00010 0.00010 -0.00012 -0.00002 2.01389 A3 1.98001 -0.00011 0.00014 -0.00018 -0.00004 1.97998 A4 2.28911 0.00021 -0.00026 0.00031 0.00006 2.28917 A5 2.01391 -0.00010 0.00010 -0.00012 -0.00002 2.01389 A6 1.98001 -0.00011 0.00014 -0.00018 -0.00004 1.97998 A7 2.07239 -0.00003 0.00016 -0.00002 0.00014 2.07253 A8 2.14961 0.00008 -0.00016 0.00010 -0.00006 2.14955 A9 2.05922 -0.00005 -0.00002 -0.00006 -0.00008 2.05914 A10 2.11550 0.00003 0.00002 0.00004 0.00005 2.11555 A11 2.07840 -0.00002 -0.00002 -0.00006 -0.00008 2.07832 A12 2.08927 -0.00001 0.00000 0.00002 0.00002 2.08930 A13 2.09540 0.00000 -0.00001 0.00002 0.00001 2.09540 A14 2.09026 0.00000 0.00002 0.00000 0.00002 2.09028 A15 2.09750 -0.00000 -0.00001 -0.00002 -0.00003 2.09748 A16 2.08499 -0.00001 0.00000 -0.00003 -0.00003 2.08497 A17 2.09935 0.00001 -0.00001 0.00002 0.00000 2.09935 A18 2.09878 0.00001 0.00001 0.00002 0.00003 2.09881 A19 2.10234 -0.00000 0.00000 -0.00002 -0.00002 2.10232 A20 2.09462 -0.00000 0.00004 -0.00001 0.00002 2.09465 A21 2.08619 0.00000 -0.00004 0.00003 -0.00001 2.08618 A22 2.10851 0.00003 0.00001 0.00007 0.00007 2.10858 A23 2.08414 0.00001 -0.00002 0.00011 0.00009 2.08423 A24 2.09044 -0.00005 0.00001 -0.00017 -0.00016 2.09028 A25 2.07239 -0.00003 0.00016 -0.00002 0.00014 2.07253 A26 2.14961 0.00008 -0.00016 0.00010 -0.00006 2.14955 A27 2.05922 -0.00005 -0.00002 -0.00006 -0.00008 2.05914 A28 2.11550 0.00003 0.00002 0.00004 0.00005 2.11555 A29 2.07840 -0.00002 -0.00002 -0.00006 -0.00008 2.07832 A30 2.08927 -0.00001 0.00000 0.00002 0.00002 2.08930 A31 2.09540 0.00000 -0.00001 0.00002 0.00001 2.09540 A32 2.09026 0.00000 0.00002 0.00000 0.00002 2.09028 A33 2.09750 -0.00000 -0.00001 -0.00002 -0.00003 2.09748 A34 2.08499 -0.00001 0.00000 -0.00003 -0.00003 2.08497 A35 2.09935 0.00001 -0.00001 0.00002 0.00000 2.09935 A36 2.09878 0.00001 0.00001 0.00002 0.00003 2.09881 A37 2.10234 -0.00000 0.00000 -0.00002 -0.00002 2.10232 A38 2.09462 -0.00000 0.00004 -0.00001 0.00002 2.09465 A39 2.08619 0.00000 -0.00004 0.00003 -0.00001 2.08618 A40 2.10851 0.00003 0.00001 0.00007 0.00007 2.10858 A41 2.08414 0.00001 -0.00002 0.00011 0.00009 2.08423 A42 2.09044 -0.00005 0.00001 -0.00017 -0.00016 2.09028 D1 -0.12500 -0.00005 -0.00160 0.00137 -0.00023 -0.12523 D2 3.03691 -0.00004 -0.00071 0.00064 -0.00007 3.03684 D3 3.03691 -0.00004 -0.00071 0.00064 -0.00007 3.03684 D4 -0.08437 -0.00004 0.00019 -0.00009 0.00010 -0.08427 D5 2.62236 -0.00003 -0.00093 -0.00102 -0.00195 2.62041 D6 -0.58803 -0.00004 -0.00131 -0.00059 -0.00189 -0.58992 D7 -0.53923 -0.00004 -0.00182 -0.00030 -0.00211 -0.54135 D8 2.53356 -0.00005 -0.00219 0.00013 -0.00205 2.53151 D9 2.62236 -0.00003 -0.00093 -0.00102 -0.00195 2.62041 D10 -0.58803 -0.00004 -0.00131 -0.00059 -0.00189 -0.58992 D11 -0.53923 -0.00004 -0.00182 -0.00030 -0.00211 -0.54135 D12 2.53356 -0.00005 -0.00219 0.00013 -0.00205 2.53151 D13 3.10859 0.00000 -0.00032 0.00004 -0.00028 3.10831 D14 -0.03999 -0.00001 -0.00049 0.00019 -0.00030 -0.04029 D15 0.03221 0.00000 0.00004 -0.00037 -0.00034 0.03188 D16 -3.11637 -0.00001 -0.00013 -0.00023 -0.00036 -3.11673 D17 -3.09813 0.00001 0.00034 -0.00001 0.00033 -3.09779 D18 0.02803 0.00002 0.00025 0.00055 0.00080 0.02883 D19 -0.02485 0.00000 -0.00002 0.00042 0.00040 -0.02444 D20 3.10131 0.00002 -0.00011 0.00098 0.00087 3.10218 D21 -0.01787 -0.00001 -0.00002 0.00001 -0.00002 -0.01788 D22 3.13128 -0.00001 -0.00001 0.00003 0.00002 3.13130 D23 3.13076 0.00000 0.00014 -0.00014 0.00001 3.13076 D24 -0.00328 0.00000 0.00016 -0.00012 0.00004 -0.00324 D25 -0.00459 0.00001 -0.00000 0.00032 0.00031 -0.00428 D26 -3.13416 0.00001 0.00006 0.00024 0.00030 -3.13386 D27 3.12942 0.00000 -0.00002 0.00030 0.00028 3.12969 D28 -0.00016 0.00000 0.00005 0.00021 0.00026 0.00011 D29 0.01181 -0.00000 0.00002 -0.00027 -0.00025 0.01157 D30 -3.12011 -0.00000 0.00001 -0.00021 -0.00020 -3.12030 D31 3.14139 -0.00000 -0.00005 -0.00019 -0.00024 3.14115 D32 0.00947 -0.00000 -0.00006 -0.00013 -0.00018 0.00928 D33 0.00326 -0.00000 -0.00001 -0.00011 -0.00011 0.00314 D34 -3.12284 -0.00002 0.00008 -0.00067 -0.00058 -3.12343 D35 3.13522 -0.00000 -0.00000 -0.00016 -0.00016 3.13506 D36 0.00912 -0.00001 0.00009 -0.00072 -0.00063 0.00849 D37 3.10859 0.00000 -0.00032 0.00004 -0.00028 3.10831 D38 -0.03999 -0.00001 -0.00049 0.00019 -0.00030 -0.04029 D39 0.03221 0.00000 0.00004 -0.00037 -0.00034 0.03188 D40 -3.11637 -0.00001 -0.00013 -0.00023 -0.00036 -3.11673 D41 -3.09813 0.00001 0.00034 -0.00001 0.00033 -3.09779 D42 0.02803 0.00002 0.00025 0.00055 0.00080 0.02883 D43 -0.02485 0.00000 -0.00002 0.00042 0.00040 -0.02444 D44 3.10131 0.00002 -0.00011 0.00098 0.00087 3.10218 D45 -0.01787 -0.00001 -0.00002 0.00001 -0.00002 -0.01788 D46 3.13128 -0.00001 -0.00001 0.00003 0.00002 3.13130 D47 3.13076 0.00000 0.00014 -0.00014 0.00001 3.13076 D48 -0.00328 0.00000 0.00016 -0.00012 0.00004 -0.00324 D49 -0.00459 0.00001 -0.00000 0.00032 0.00031 -0.00428 D50 -3.13416 0.00001 0.00006 0.00024 0.00030 -3.13386 D51 3.12942 0.00000 -0.00002 0.00030 0.00028 3.12969 D52 -0.00016 0.00000 0.00005 0.00021 0.00026 0.00011 D53 0.01181 -0.00000 0.00002 -0.00027 -0.00025 0.01157 D54 -3.12011 -0.00000 0.00001 -0.00021 -0.00020 -3.12030 D55 3.14139 -0.00000 -0.00005 -0.00019 -0.00024 3.14115 D56 0.00947 -0.00000 -0.00006 -0.00013 -0.00018 0.00928 D57 0.00326 -0.00000 -0.00001 -0.00011 -0.00011 0.00314 D58 -3.12284 -0.00002 0.00008 -0.00067 -0.00058 -3.12343 D59 3.13522 -0.00000 -0.00000 -0.00016 -0.00016 3.13506 D60 0.00912 -0.00001 0.00009 -0.00072 -0.00063 0.00849 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008548 0.001800 NO RMS Displacement 0.002319 0.001200 NO Predicted change in Energy=-4.611397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364941 -0.009530 0.005692 2 6 0 -0.364911 0.010630 1.355238 3 6 0 0.743363 -0.046024 2.326986 4 6 0 0.588537 0.597915 3.568135 5 6 0 1.586838 0.543912 4.539400 6 6 0 2.758204 -0.175876 4.298688 7 6 0 2.916890 -0.843265 3.081088 8 6 0 1.922651 -0.781798 2.107499 9 1 0 2.050054 -1.318079 1.172890 10 1 0 3.816855 -1.422823 2.891939 11 1 0 3.535805 -0.226378 5.056124 12 1 0 1.446463 1.058161 5.486644 13 1 0 -0.326353 1.152139 3.765685 14 1 0 -1.349009 0.060585 1.822031 15 6 0 0.743498 0.043783 -0.966056 16 6 0 0.586733 -0.599687 -2.207206 17 6 0 1.585191 -0.548693 -3.178470 18 6 0 2.758722 0.167561 -2.937758 19 6 0 2.919418 0.834470 -1.720159 20 6 0 1.924998 0.775999 -0.746569 21 1 0 2.054017 1.311894 0.188040 22 1 0 3.821126 1.411312 -1.531009 23 1 0 3.536471 0.215720 -3.695194 24 1 0 1.443267 -1.062516 -4.125715 25 1 0 -0.329824 -1.151150 -2.404756 26 1 0 -1.349185 -0.056519 -0.461101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349697 0.000000 3 C 2.572562 1.475050 0.000000 4 C 3.737528 2.480097 1.406798 0.000000 5 C 4.966915 3.772611 2.440133 1.393870 0.000000 6 C 5.311452 4.295641 2.822066 2.416591 1.395756 7 C 4.574231 3.804985 2.434848 2.781266 2.412462 8 C 3.201104 2.535109 1.407216 2.411830 2.790057 9 H 2.984435 2.762385 2.158125 3.397685 3.874915 10 H 5.274015 4.680107 3.414835 3.868160 3.399287 11 H 6.385116 5.382222 3.908767 3.402933 2.158431 12 H 5.870434 4.631081 3.420090 2.151404 1.086935 13 H 3.935545 2.667356 2.156326 1.087756 2.151481 14 H 2.066977 1.090339 2.155079 2.663023 4.029503 15 C 1.475050 2.572562 3.294266 4.570554 5.592083 16 C 2.480097 3.737528 4.570554 5.898204 6.915541 17 C 3.772611 4.966915 5.592083 6.915541 7.794825 18 C 4.295641 5.311452 5.641349 6.871794 7.577786 19 C 3.804985 4.574231 4.678660 5.784031 6.406423 20 C 2.535109 3.201104 3.393924 4.520455 5.301857 21 H 2.762385 2.984435 2.852515 3.752658 4.443240 22 H 4.680107 5.274015 5.145928 6.092004 6.526430 23 H 5.382222 6.385116 6.643539 7.848079 8.468608 24 H 4.631081 5.870434 6.569662 7.917254 8.813934 25 H 2.667356 3.935545 4.976184 6.291108 7.400549 26 H 1.090339 2.066977 3.486014 4.518606 5.829731 6 7 8 9 10 6 C 0.000000 7 C 1.397548 0.000000 8 C 2.422107 1.392898 0.000000 9 H 3.402458 2.148970 1.085045 0.000000 10 H 2.157443 1.087015 2.148085 2.467324 0.000000 11 H 1.086703 2.159716 3.406633 4.298695 2.488808 12 H 2.157487 3.400628 3.876961 4.961785 4.301922 13 H 3.400324 3.868970 3.398192 4.297891 4.955808 14 H 4.801973 4.538729 3.390407 3.725013 5.480087 15 C 5.641349 4.678660 3.393924 2.852515 5.145928 16 C 6.871794 5.784031 4.520455 3.752658 6.092004 17 C 7.577786 6.406423 5.301857 4.443240 6.526430 18 C 7.244591 6.105186 5.201434 4.427953 6.134683 19 C 6.105186 5.085939 4.272801 3.709311 5.212697 20 C 5.201434 4.272801 3.251529 2.843436 4.653244 21 H 4.427953 3.709311 2.843436 2.808328 4.230525 22 H 6.134683 5.212697 4.653244 4.230525 5.253076 23 H 8.041219 6.886461 6.104974 5.316034 6.793656 24 H 8.572383 7.359187 6.257920 5.339355 7.416953 25 H 7.444678 6.382039 5.056729 4.300143 6.732290 26 H 6.288123 5.600489 4.222398 3.976970 6.308537 11 12 13 14 15 11 H 0.000000 12 H 2.490128 0.000000 13 H 4.299047 2.472531 0.000000 14 H 5.865417 4.715847 2.452572 0.000000 15 C 6.643539 6.569662 4.976184 3.486014 0.000000 16 C 7.848079 7.917254 6.291108 4.518606 1.406798 17 C 8.468608 8.813934 7.400549 5.829731 2.440133 18 C 8.041219 8.572383 7.444678 6.288123 2.822066 19 C 6.886461 7.359187 6.382039 5.600489 2.434848 20 C 6.104974 6.257920 5.056729 4.222398 1.407216 21 H 5.316034 5.339355 4.300143 3.976970 2.158125 22 H 6.793656 7.416953 6.732290 6.308537 3.414835 23 H 8.762478 9.454311 8.453580 7.371008 3.908767 24 H 9.454311 9.843511 8.385132 6.665871 3.420090 25 H 8.453580 8.385132 6.586311 4.513620 2.156326 26 H 7.371008 6.665871 4.513620 2.286133 2.155079 16 17 18 19 20 16 C 0.000000 17 C 1.393870 0.000000 18 C 2.416591 1.395756 0.000000 19 C 2.781266 2.412462 1.397548 0.000000 20 C 2.411830 2.790057 2.422107 1.392898 0.000000 21 H 3.397685 3.874915 3.402458 2.148970 1.085045 22 H 3.868160 3.399287 2.157443 1.087015 2.148085 23 H 3.402933 2.158431 1.086703 2.159716 3.406633 24 H 2.151404 1.086935 2.157487 3.400628 3.876961 25 H 1.087756 2.151481 3.400324 3.868970 3.398192 26 H 2.663023 4.029503 4.801973 4.538729 3.390407 21 22 23 24 25 21 H 0.000000 22 H 2.467324 0.000000 23 H 4.298695 2.488808 0.000000 24 H 4.961785 4.301922 2.490128 0.000000 25 H 4.297891 4.955808 4.299047 2.472531 0.000000 26 H 3.725013 5.480087 5.865417 4.715847 2.452572 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.020201 -0.674546 -1.825145 2 6 0 0.020201 0.674546 -1.825145 3 6 0 -0.020201 1.647009 -0.716787 4 6 0 0.642049 2.878364 -0.872583 5 6 0 0.604125 3.850306 0.125798 6 6 0 -0.117426 3.620392 1.298247 7 6 0 -0.802765 2.412936 1.457938 8 6 0 -0.757406 1.438557 0.463608 9 1 0 -1.307454 0.512094 0.591819 10 1 0 -1.383738 2.232481 2.358776 11 1 0 -0.155390 4.378483 2.075923 12 1 0 1.132312 4.789734 -0.015352 13 1 0 1.197794 3.067599 -1.788307 14 1 0 0.075669 1.140559 -2.809317 15 6 0 0.020201 -1.647009 -0.716787 16 6 0 -0.642049 -2.878364 -0.872583 17 6 0 -0.604125 -3.850306 0.125798 18 6 0 0.117426 -3.620392 1.298247 19 6 0 0.802765 -2.412936 1.457938 20 6 0 0.757406 -1.438557 0.463608 21 1 0 1.307454 -0.512094 0.591819 22 1 0 1.383738 -2.232481 2.358776 23 1 0 0.155390 -4.378483 2.075923 24 1 0 -1.132312 -4.789734 -0.015352 25 1 0 -1.197794 -3.067599 -1.788307 26 1 0 -0.075669 -1.140559 -2.809317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6249838 0.3849739 0.3362955 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2328744305 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000070 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. 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(RB3LYP) = -540.701937104 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000013958 0.000019362 0.000049609 2 6 -0.000014016 -0.000019320 -0.000049609 3 6 0.000030572 -0.000017494 0.000030102 4 6 0.000000248 -0.000009702 -0.000006530 5 6 0.000002571 0.000008496 -0.000003151 6 6 0.000005804 -0.000006824 -0.000020943 7 6 0.000006303 -0.000005953 0.000021082 8 6 -0.000033496 -0.000039623 -0.000058301 9 1 0.000001680 0.000061818 0.000075313 10 1 -0.000007328 0.000007654 0.000002366 11 1 -0.000001726 -0.000001090 -0.000000114 12 1 0.000003139 0.000000854 -0.000005738 13 1 0.000005816 0.000000548 -0.000004143 14 1 0.000000406 0.000003455 0.000001521 15 6 0.000030625 0.000017402 -0.000030102 16 6 0.000000277 0.000009701 0.000006530 17 6 0.000002545 -0.000008504 0.000003151 18 6 0.000005825 0.000006807 0.000020943 19 6 0.000006321 0.000005934 -0.000021082 20 6 -0.000033377 0.000039723 0.000058301 21 1 0.000001494 -0.000061823 -0.000075313 22 1 -0.000007351 -0.000007632 -0.000002366 23 1 -0.000001722 0.000001096 0.000000114 24 1 0.000003136 -0.000000863 0.000005738 25 1 0.000005815 -0.000000565 0.000004143 26 1 0.000000396 -0.000003456 -0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075313 RMS 0.000023891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095117 RMS 0.000014964 Search for a local minimum. Step number 12 out of a maximum of 139 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 4 3 6 7 8 9 10 11 12 DE= -5.62D-07 DEPred=-4.61D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.26D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 0 -1 -1 0 1 0 Eigenvalues --- 0.00642 0.01146 0.01653 0.01698 0.01758 Eigenvalues --- 0.01888 0.01951 0.01976 0.02036 0.02041 Eigenvalues --- 0.02069 0.02108 0.02123 0.02134 0.02135 Eigenvalues --- 0.02151 0.02151 0.02156 0.02172 0.02179 Eigenvalues --- 0.02183 0.02551 0.02953 0.15830 0.15977 Eigenvalues --- 0.15991 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16044 Eigenvalues --- 0.21997 0.21998 0.22000 0.22001 0.22062 Eigenvalues --- 0.23262 0.23451 0.24207 0.24938 0.32436 Eigenvalues --- 0.34827 0.34831 0.34904 0.35040 0.35041 Eigenvalues --- 0.35053 0.35057 0.35113 0.35115 0.35202 Eigenvalues --- 0.35202 0.35541 0.35590 0.40387 0.40648 Eigenvalues --- 0.41517 0.41648 0.42207 0.44518 0.45137 Eigenvalues --- 0.45285 0.45926 0.46353 0.46949 0.46976 Eigenvalues --- 0.48881 0.57598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.34206682D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43843 -0.40575 -0.07721 0.05993 -0.01540 Iteration 1 RMS(Cart)= 0.00076156 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.21D-11 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55056 -0.00002 -0.00005 -0.00001 -0.00006 2.55050 R2 2.78744 0.00003 0.00002 0.00006 0.00008 2.78752 R3 2.06044 0.00000 -0.00000 0.00001 0.00001 2.06045 R4 2.78744 0.00003 0.00002 0.00006 0.00008 2.78752 R5 2.06044 0.00000 -0.00000 0.00001 0.00001 2.06045 R6 2.65846 -0.00001 -0.00002 -0.00001 -0.00002 2.65844 R7 2.65925 -0.00003 -0.00004 -0.00004 -0.00008 2.65917 R8 2.63403 -0.00000 -0.00004 0.00002 -0.00002 2.63402 R9 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05555 R10 2.63760 -0.00000 0.00002 -0.00001 0.00001 2.63761 R11 2.05401 -0.00001 -0.00001 -0.00000 -0.00001 2.05400 R12 2.64098 -0.00003 -0.00004 -0.00002 -0.00006 2.64092 R13 2.05357 -0.00000 -0.00000 -0.00000 -0.00000 2.05357 R14 2.63220 0.00000 0.00001 0.00001 0.00003 2.63222 R15 2.05416 -0.00001 -0.00001 -0.00001 -0.00003 2.05413 R16 2.05044 -0.00010 -0.00013 -0.00009 -0.00022 2.05022 R17 2.65846 -0.00001 -0.00002 -0.00001 -0.00002 2.65844 R18 2.65925 -0.00003 -0.00004 -0.00004 -0.00008 2.65917 R19 2.63403 -0.00000 -0.00004 0.00002 -0.00002 2.63402 R20 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05555 R21 2.63760 -0.00000 0.00002 -0.00001 0.00001 2.63761 R22 2.05401 -0.00001 -0.00001 -0.00000 -0.00001 2.05400 R23 2.64098 -0.00003 -0.00004 -0.00002 -0.00006 2.64092 R24 2.05357 -0.00000 -0.00000 -0.00000 -0.00000 2.05357 R25 2.63220 0.00000 0.00001 0.00001 0.00003 2.63222 R26 2.05416 -0.00001 -0.00001 -0.00001 -0.00003 2.05413 R27 2.05044 -0.00010 -0.00013 -0.00009 -0.00022 2.05022 A1 2.28917 0.00003 0.00006 -0.00011 -0.00005 2.28912 A2 2.01389 -0.00001 -0.00002 0.00006 0.00004 2.01393 A3 1.97998 -0.00001 -0.00004 0.00005 0.00001 1.97999 A4 2.28917 0.00003 0.00006 -0.00011 -0.00005 2.28912 A5 2.01389 -0.00001 -0.00002 0.00006 0.00004 2.01393 A6 1.97998 -0.00001 -0.00004 0.00005 0.00001 1.97999 A7 2.07253 -0.00000 0.00005 0.00002 0.00007 2.07260 A8 2.14955 0.00001 -0.00001 -0.00005 -0.00006 2.14949 A9 2.05914 -0.00001 -0.00004 0.00004 -0.00000 2.05914 A10 2.11555 0.00000 0.00003 -0.00003 -0.00000 2.11554 A11 2.07832 -0.00000 -0.00004 0.00003 -0.00001 2.07831 A12 2.08930 0.00000 0.00002 -0.00000 0.00001 2.08931 A13 2.09540 -0.00000 0.00001 -0.00000 0.00000 2.09541 A14 2.09028 0.00000 0.00001 -0.00000 0.00001 2.09029 A15 2.09748 -0.00000 -0.00001 0.00000 -0.00001 2.09747 A16 2.08497 -0.00000 -0.00002 0.00001 -0.00001 2.08496 A17 2.09935 0.00000 0.00001 -0.00001 -0.00001 2.09934 A18 2.09881 0.00000 0.00001 0.00000 0.00002 2.09882 A19 2.10232 -0.00000 -0.00001 -0.00000 -0.00001 2.10231 A20 2.09465 -0.00000 0.00001 0.00000 0.00001 2.09466 A21 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A22 2.10858 0.00001 0.00004 -0.00002 0.00002 2.10860 A23 2.08423 -0.00000 0.00005 -0.00003 0.00002 2.08425 A24 2.09028 -0.00001 -0.00009 0.00005 -0.00004 2.09024 A25 2.07253 -0.00000 0.00005 0.00002 0.00007 2.07260 A26 2.14955 0.00001 -0.00001 -0.00005 -0.00006 2.14949 A27 2.05914 -0.00001 -0.00004 0.00004 -0.00000 2.05914 A28 2.11555 0.00000 0.00003 -0.00003 -0.00000 2.11554 A29 2.07832 -0.00000 -0.00004 0.00003 -0.00001 2.07831 A30 2.08930 0.00000 0.00002 -0.00000 0.00001 2.08931 A31 2.09540 -0.00000 0.00001 -0.00000 0.00000 2.09541 A32 2.09028 0.00000 0.00001 -0.00000 0.00001 2.09029 A33 2.09748 -0.00000 -0.00001 0.00000 -0.00001 2.09747 A34 2.08497 -0.00000 -0.00002 0.00001 -0.00001 2.08496 A35 2.09935 0.00000 0.00001 -0.00001 -0.00001 2.09934 A36 2.09881 0.00000 0.00001 0.00000 0.00002 2.09882 A37 2.10232 -0.00000 -0.00001 -0.00000 -0.00001 2.10231 A38 2.09465 -0.00000 0.00001 0.00000 0.00001 2.09466 A39 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A40 2.10858 0.00001 0.00004 -0.00002 0.00002 2.10860 A41 2.08423 -0.00000 0.00005 -0.00003 0.00002 2.08425 A42 2.09028 -0.00001 -0.00009 0.00005 -0.00004 2.09024 D1 -0.12523 -0.00000 0.00020 -0.00001 0.00018 -0.12505 D2 3.03684 -0.00001 -0.00001 0.00002 0.00001 3.03685 D3 3.03684 -0.00001 -0.00001 0.00002 0.00001 3.03685 D4 -0.08427 -0.00001 -0.00022 0.00005 -0.00017 -0.08445 D5 2.62041 -0.00001 -0.00081 -0.00007 -0.00088 2.61953 D6 -0.58992 -0.00001 -0.00075 0.00007 -0.00068 -0.59060 D7 -0.54135 -0.00001 -0.00060 -0.00010 -0.00071 -0.54205 D8 2.53151 -0.00000 -0.00054 0.00004 -0.00050 2.53100 D9 2.62041 -0.00001 -0.00081 -0.00007 -0.00088 2.61953 D10 -0.58992 -0.00001 -0.00075 0.00007 -0.00068 -0.59060 D11 -0.54135 -0.00001 -0.00060 -0.00010 -0.00071 -0.54205 D12 2.53151 -0.00000 -0.00054 0.00004 -0.00050 2.53100 D13 3.10831 0.00001 0.00001 0.00018 0.00019 3.10851 D14 -0.04029 0.00000 -0.00015 0.00015 -0.00000 -0.04029 D15 0.03188 0.00000 -0.00004 0.00005 0.00000 0.03188 D16 -3.11673 -0.00000 -0.00021 0.00002 -0.00019 -3.11692 D17 -3.09779 -0.00000 0.00015 -0.00021 -0.00006 -3.09785 D18 0.02883 0.00001 0.00039 -0.00004 0.00035 0.02918 D19 -0.02444 0.00000 0.00021 -0.00007 0.00014 -0.02430 D20 3.10218 0.00001 0.00045 0.00010 0.00055 3.10273 D21 -0.01788 -0.00001 -0.00015 0.00001 -0.00015 -0.01803 D22 3.13130 -0.00000 -0.00012 -0.00006 -0.00018 3.13112 D23 3.13076 0.00000 0.00001 0.00003 0.00005 3.13081 D24 -0.00324 0.00000 0.00005 -0.00003 0.00002 -0.00322 D25 -0.00428 0.00000 0.00019 -0.00004 0.00014 -0.00414 D26 -3.13386 0.00000 0.00021 -0.00011 0.00010 -3.13376 D27 3.12969 0.00000 0.00015 0.00003 0.00017 3.12987 D28 0.00011 0.00000 0.00017 -0.00004 0.00013 0.00024 D29 0.01157 0.00000 -0.00002 0.00002 0.00000 0.01157 D30 -3.12030 -0.00000 -0.00011 -0.00007 -0.00019 -3.12049 D31 3.14115 0.00000 -0.00004 0.00009 0.00004 3.14120 D32 0.00928 -0.00000 -0.00014 -0.00001 -0.00015 0.00914 D33 0.00314 -0.00000 -0.00018 0.00003 -0.00015 0.00300 D34 -3.12343 -0.00001 -0.00042 -0.00014 -0.00056 -3.12398 D35 3.13506 0.00000 -0.00009 0.00013 0.00004 3.13510 D36 0.00849 -0.00001 -0.00033 -0.00004 -0.00037 0.00812 D37 3.10831 0.00001 0.00001 0.00018 0.00019 3.10851 D38 -0.04029 0.00000 -0.00015 0.00015 -0.00000 -0.04029 D39 0.03188 0.00000 -0.00004 0.00005 0.00000 0.03188 D40 -3.11673 -0.00000 -0.00021 0.00002 -0.00019 -3.11692 D41 -3.09779 -0.00000 0.00015 -0.00021 -0.00006 -3.09785 D42 0.02883 0.00001 0.00039 -0.00004 0.00035 0.02918 D43 -0.02444 0.00000 0.00021 -0.00007 0.00014 -0.02430 D44 3.10218 0.00001 0.00045 0.00010 0.00055 3.10273 D45 -0.01788 -0.00001 -0.00015 0.00001 -0.00015 -0.01803 D46 3.13130 -0.00000 -0.00012 -0.00006 -0.00018 3.13112 D47 3.13076 0.00000 0.00001 0.00003 0.00005 3.13081 D48 -0.00324 0.00000 0.00005 -0.00003 0.00002 -0.00322 D49 -0.00428 0.00000 0.00019 -0.00004 0.00014 -0.00414 D50 -3.13386 0.00000 0.00021 -0.00011 0.00010 -3.13376 D51 3.12969 0.00000 0.00015 0.00003 0.00017 3.12987 D52 0.00011 0.00000 0.00017 -0.00004 0.00013 0.00024 D53 0.01157 0.00000 -0.00002 0.00002 0.00000 0.01157 D54 -3.12030 -0.00000 -0.00011 -0.00007 -0.00019 -3.12049 D55 3.14115 0.00000 -0.00004 0.00009 0.00004 3.14120 D56 0.00928 -0.00000 -0.00014 -0.00001 -0.00015 0.00914 D57 0.00314 -0.00000 -0.00018 0.00003 -0.00015 0.00300 D58 -3.12343 -0.00001 -0.00042 -0.00014 -0.00056 -3.12398 D59 3.13506 0.00000 -0.00009 0.00013 0.00004 3.13510 D60 0.00849 -0.00001 -0.00033 -0.00004 -0.00037 0.00812 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002337 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-6.591730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365214 -0.009368 0.005705 2 6 0 -0.365184 0.010468 1.355225 3 6 0 0.743177 -0.046322 2.326929 4 6 0 0.588865 0.598178 3.567838 5 6 0 1.587368 0.544227 4.538883 6 6 0 2.758360 -0.176216 4.298265 7 6 0 2.916515 -0.844145 3.080928 8 6 0 1.922120 -0.782576 2.107484 9 1 0 2.049356 -1.318818 1.172966 10 1 0 3.816234 -1.424058 2.891777 11 1 0 3.536074 -0.226749 5.055581 12 1 0 1.447474 1.059046 5.485882 13 1 0 -0.325710 1.152947 3.765289 14 1 0 -1.349264 0.060396 1.822069 15 6 0 0.743313 0.044082 -0.966000 16 6 0 0.587059 -0.599951 -2.206908 17 6 0 1.585721 -0.549009 -3.177954 18 6 0 2.758879 0.167901 -2.937335 19 6 0 2.919046 0.835351 -1.719998 20 6 0 1.924470 0.776779 -0.746554 21 1 0 2.053322 1.312635 0.187964 22 1 0 3.820509 1.412549 -1.530847 23 1 0 3.536741 0.216090 -3.694651 24 1 0 1.444275 -1.063404 -4.124952 25 1 0 -0.329184 -1.151960 -2.404360 26 1 0 -1.349440 -0.056329 -0.461140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349665 0.000000 3 C 2.572543 1.475093 0.000000 4 C 3.737401 2.480176 1.406786 0.000000 5 C 4.966765 3.772671 2.440112 1.393861 0.000000 6 C 5.311367 4.295680 2.822056 2.416592 1.395764 7 C 4.574231 3.804992 2.434838 2.781247 2.412435 8 C 3.201129 2.535069 1.407173 2.411781 2.790012 9 H 2.984511 2.762286 2.158004 3.397546 3.874760 10 H 5.274018 4.680077 3.414805 3.868127 3.399257 11 H 6.385025 5.382260 3.908755 3.402928 2.158432 12 H 5.870237 4.631152 3.420066 2.151395 1.086929 13 H 3.935354 2.667439 2.156303 1.087751 2.151478 14 H 2.066978 1.090344 2.155129 2.663317 4.029762 15 C 1.475093 2.572543 3.294170 4.570182 5.591629 16 C 2.480176 3.737401 4.570182 5.897729 6.914873 17 C 3.772671 4.966765 5.591629 6.914873 7.793891 18 C 4.295680 5.311367 5.641048 6.871053 7.576800 19 C 3.804992 4.574231 4.678608 5.783356 6.405600 20 C 2.535069 3.201129 3.394002 4.519925 5.301280 21 H 2.762286 2.984511 2.852791 3.752150 4.442755 22 H 4.680077 5.274018 5.145942 6.091249 6.525529 23 H 5.382260 6.385025 6.643214 7.847274 8.467515 24 H 4.631152 5.870237 6.569077 7.916540 8.812888 25 H 2.667439 3.935354 4.975690 6.290703 7.399922 26 H 1.090344 2.066978 3.486040 4.518635 5.829729 6 7 8 9 10 6 C 0.000000 7 C 1.397516 0.000000 8 C 2.422083 1.392912 0.000000 9 H 3.402311 2.148859 1.084928 0.000000 10 H 2.157409 1.087001 2.148088 2.467234 0.000000 11 H 1.086701 2.159696 3.406620 4.298563 2.488792 12 H 2.157482 3.400591 3.876910 4.961627 4.301884 13 H 3.400327 3.868947 3.398133 4.297755 4.955772 14 H 4.802093 4.538699 3.390283 3.724807 5.479986 15 C 5.641048 4.678608 3.394002 2.852791 5.145942 16 C 6.871053 5.783356 4.519925 3.752150 6.091249 17 C 7.576800 6.405600 5.301280 4.442755 6.525529 18 C 7.243778 6.104799 5.201324 4.428129 6.134401 19 C 6.104799 5.086217 4.273309 3.710262 5.213285 20 C 5.201324 4.273309 3.252250 2.844588 4.654020 21 H 4.428129 3.710262 2.844588 2.809767 4.231779 22 H 6.134401 5.213285 4.654020 4.231779 5.254138 23 H 8.040303 6.886018 6.104843 5.316197 6.793323 24 H 8.571143 7.358007 6.257033 5.338473 7.415575 25 H 7.443801 6.381041 5.055843 4.299134 6.731091 26 H 6.288109 5.600470 4.222365 3.976932 6.308480 11 12 13 14 15 11 H 0.000000 12 H 2.490115 0.000000 13 H 4.299044 2.472536 0.000000 14 H 5.865541 4.716202 2.453046 0.000000 15 C 6.643214 6.569077 4.975690 3.486040 0.000000 16 C 7.847274 7.916540 6.290703 4.518635 1.406786 17 C 8.467515 8.812888 7.399922 5.829729 2.440112 18 C 8.040303 8.571143 7.443801 6.288109 2.822056 19 C 6.886018 7.358007 6.381041 5.600470 2.434838 20 C 6.104843 6.257033 5.055843 4.222365 1.407173 21 H 5.316197 5.338473 4.299134 3.976932 2.158004 22 H 6.793323 7.415575 6.731091 6.308480 3.414805 23 H 8.761430 9.452925 8.452629 7.370989 3.908755 24 H 9.452925 9.842404 8.384567 6.665872 3.420066 25 H 8.452629 8.384567 6.586136 4.513654 2.156303 26 H 7.370989 6.665872 4.513654 2.286191 2.155129 16 17 18 19 20 16 C 0.000000 17 C 1.393861 0.000000 18 C 2.416592 1.395764 0.000000 19 C 2.781247 2.412435 1.397516 0.000000 20 C 2.411781 2.790012 2.422083 1.392912 0.000000 21 H 3.397546 3.874760 3.402311 2.148859 1.084928 22 H 3.868127 3.399257 2.157409 1.087001 2.148088 23 H 3.402928 2.158432 1.086701 2.159696 3.406620 24 H 2.151395 1.086929 2.157482 3.400591 3.876910 25 H 1.087751 2.151478 3.400327 3.868947 3.398133 26 H 2.663317 4.029762 4.802093 4.538699 3.390283 21 22 23 24 25 21 H 0.000000 22 H 2.467234 0.000000 23 H 4.298563 2.488792 0.000000 24 H 4.961627 4.301884 2.490115 0.000000 25 H 4.297755 4.955772 4.299044 2.472536 0.000000 26 H 3.724807 5.479986 5.865541 4.716202 2.453046 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.020172 -0.674531 -1.825382 2 6 0 0.020172 0.674531 -1.825382 3 6 0 -0.020172 1.646961 -0.716937 4 6 0 0.642880 2.877935 -0.872220 5 6 0 0.605198 3.849665 0.126364 6 6 0 -0.117053 3.619997 1.298440 7 6 0 -0.803168 2.412949 1.457601 8 6 0 -0.757899 1.438705 0.463115 9 1 0 -1.308091 0.512442 0.591159 10 1 0 -1.384532 2.232613 2.358193 11 1 0 -0.154897 4.377976 2.076229 12 1 0 1.134140 4.788733 -0.014306 13 1 0 1.199207 3.066952 -1.787629 14 1 0 0.075707 1.140586 -2.809536 15 6 0 0.020172 -1.646961 -0.716937 16 6 0 -0.642880 -2.877935 -0.872220 17 6 0 -0.605198 -3.849665 0.126364 18 6 0 0.117053 -3.619997 1.298440 19 6 0 0.803168 -2.412949 1.457601 20 6 0 0.757899 -1.438705 0.463115 21 1 0 1.308091 -0.512442 0.591159 22 1 0 1.384532 -2.232613 2.358193 23 1 0 0.154897 -4.377976 2.076229 24 1 0 -1.134140 -4.788733 -0.014306 25 1 0 -1.199207 -3.066952 -1.787629 26 1 0 -0.075707 -1.140586 -2.809536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245228 0.3850215 0.3363586 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2425294056 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000080 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. 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(RB3LYP) = -540.701937191 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 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 -0.000008862 0.000005870 0.000014937 2 6 -0.000008880 -0.000005843 -0.000014937 3 6 0.000016121 -0.000002695 0.000012119 4 6 -0.000007512 0.000000160 -0.000005990 5 6 0.000003929 0.000001771 0.000000565 6 6 -0.000000778 -0.000001557 -0.000004823 7 6 0.000001945 -0.000000313 0.000005980 8 6 -0.000005469 -0.000000653 -0.000012212 9 1 -0.000001017 0.000006341 0.000008870 10 1 -0.000000750 0.000000737 0.000000314 11 1 0.000000080 0.000000532 0.000000131 12 1 -0.000000162 0.000000006 -0.000000548 13 1 0.000001485 -0.000000062 0.000000295 14 1 0.000001006 -0.000000417 0.000000355 15 6 0.000016129 0.000002647 -0.000012119 16 6 -0.000007513 -0.000000138 0.000005990 17 6 0.000003923 -0.000001783 -0.000000565 18 6 -0.000000773 0.000001559 0.000004823 19 6 0.000001946 0.000000307 -0.000005980 20 6 -0.000005467 0.000000670 0.000012212 21 1 -0.000001036 -0.000006338 -0.000008870 22 1 -0.000000752 -0.000000735 -0.000000314 23 1 0.000000078 -0.000000532 -0.000000131 24 1 -0.000000162 -0.000000006 0.000000548 25 1 0.000001485 0.000000058 -0.000000295 26 1 0.000001007 0.000000414 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016129 RMS 0.000005621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010784 RMS 0.000002648 Search for a local minimum. Step number 13 out of a maximum of 139 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 4 3 6 7 8 9 10 11 12 13 DE= -8.71D-08 DEPred=-6.59D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.57D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 0 -1 -1 0 1 0 Eigenvalues --- 0.00600 0.01146 0.01698 0.01700 0.01810 Eigenvalues --- 0.01888 0.01951 0.01975 0.02022 0.02041 Eigenvalues --- 0.02069 0.02104 0.02123 0.02134 0.02135 Eigenvalues --- 0.02148 0.02151 0.02156 0.02159 0.02179 Eigenvalues --- 0.02187 0.02519 0.02875 0.15845 0.15966 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16060 Eigenvalues --- 0.21996 0.21997 0.22000 0.22001 0.22049 Eigenvalues --- 0.23375 0.23451 0.24263 0.24939 0.30425 Eigenvalues --- 0.34682 0.34827 0.34904 0.34951 0.35041 Eigenvalues --- 0.35044 0.35053 0.35066 0.35115 0.35117 Eigenvalues --- 0.35202 0.35203 0.35590 0.37803 0.40648 Eigenvalues --- 0.40918 0.41517 0.41935 0.44518 0.44867 Eigenvalues --- 0.45285 0.45362 0.46353 0.46822 0.46976 Eigenvalues --- 0.47028 0.56129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-2.73259400D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13998 -0.12402 -0.01596 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00013736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55050 -0.00001 -0.00001 -0.00001 -0.00002 2.55048 R2 2.78752 0.00001 0.00001 0.00002 0.00004 2.78756 R3 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R4 2.78752 0.00001 0.00001 0.00002 0.00004 2.78756 R5 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R6 2.65844 -0.00000 -0.00000 -0.00001 -0.00001 2.65843 R7 2.65917 -0.00001 -0.00001 -0.00000 -0.00002 2.65915 R8 2.63402 0.00000 -0.00000 0.00001 0.00000 2.63402 R9 2.05555 -0.00000 -0.00000 -0.00000 -0.00000 2.05555 R10 2.63761 -0.00000 0.00000 -0.00000 0.00000 2.63761 R11 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R12 2.64092 -0.00000 -0.00001 -0.00000 -0.00001 2.64091 R13 2.05357 0.00000 -0.00000 0.00000 0.00000 2.05357 R14 2.63222 0.00000 0.00000 0.00000 0.00001 2.63223 R15 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R16 2.05022 -0.00001 -0.00003 0.00001 -0.00003 2.05019 R17 2.65844 -0.00000 -0.00000 -0.00001 -0.00001 2.65843 R18 2.65917 -0.00001 -0.00001 -0.00000 -0.00002 2.65915 R19 2.63402 0.00000 -0.00000 0.00001 0.00000 2.63402 R20 2.05555 -0.00000 -0.00000 -0.00000 -0.00000 2.05555 R21 2.63761 -0.00000 0.00000 -0.00000 0.00000 2.63761 R22 2.05400 -0.00000 -0.00000 0.00000 -0.00000 2.05400 R23 2.64092 -0.00000 -0.00001 -0.00000 -0.00001 2.64091 R24 2.05357 0.00000 -0.00000 0.00000 0.00000 2.05357 R25 2.63222 0.00000 0.00000 0.00000 0.00001 2.63223 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05022 -0.00001 -0.00003 0.00001 -0.00003 2.05019 A1 2.28912 -0.00001 -0.00001 -0.00002 -0.00003 2.28909 A2 2.01393 0.00000 0.00001 0.00001 0.00002 2.01395 A3 1.97999 0.00000 0.00000 0.00001 0.00001 1.98000 A4 2.28912 -0.00001 -0.00001 -0.00002 -0.00003 2.28909 A5 2.01393 0.00000 0.00001 0.00001 0.00002 2.01395 A6 1.97999 0.00000 0.00000 0.00001 0.00001 1.98000 A7 2.07260 -0.00000 0.00001 -0.00002 -0.00000 2.07260 A8 2.14949 -0.00000 -0.00001 -0.00000 -0.00001 2.14948 A9 2.05914 0.00000 -0.00000 0.00002 0.00002 2.05916 A10 2.11554 -0.00000 0.00000 -0.00001 -0.00001 2.11553 A11 2.07831 0.00000 -0.00000 0.00001 0.00001 2.07832 A12 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A13 2.09541 -0.00000 0.00000 0.00000 0.00000 2.09541 A14 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A15 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A16 2.08496 0.00000 -0.00000 0.00001 0.00001 2.08496 A17 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A18 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A19 2.10231 -0.00000 -0.00000 -0.00000 -0.00001 2.10230 A20 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A21 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A22 2.10860 -0.00000 0.00000 -0.00001 -0.00000 2.10860 A23 2.08425 -0.00000 0.00000 -0.00000 0.00000 2.08425 A24 2.09024 0.00000 -0.00001 0.00001 0.00000 2.09024 A25 2.07260 -0.00000 0.00001 -0.00002 -0.00000 2.07260 A26 2.14949 -0.00000 -0.00001 -0.00000 -0.00001 2.14948 A27 2.05914 0.00000 -0.00000 0.00002 0.00002 2.05916 A28 2.11554 -0.00000 0.00000 -0.00001 -0.00001 2.11553 A29 2.07831 0.00000 -0.00000 0.00001 0.00001 2.07832 A30 2.08931 0.00000 0.00000 -0.00000 0.00000 2.08931 A31 2.09541 -0.00000 0.00000 0.00000 0.00000 2.09541 A32 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A33 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A34 2.08496 0.00000 -0.00000 0.00001 0.00001 2.08496 A35 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A36 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A37 2.10231 -0.00000 -0.00000 -0.00000 -0.00001 2.10230 A38 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A39 2.08618 0.00000 0.00000 0.00000 0.00000 2.08618 A40 2.10860 -0.00000 0.00000 -0.00001 -0.00000 2.10860 A41 2.08425 -0.00000 0.00000 -0.00000 0.00000 2.08425 A42 2.09024 0.00000 -0.00001 0.00001 0.00000 2.09024 D1 -0.12505 0.00000 0.00002 0.00017 0.00019 -0.12486 D2 3.03685 0.00000 -0.00000 0.00009 0.00009 3.03694 D3 3.03685 0.00000 -0.00000 0.00009 0.00009 3.03694 D4 -0.08445 0.00000 -0.00002 0.00002 -0.00000 -0.08445 D5 2.61953 -0.00000 -0.00015 -0.00007 -0.00022 2.61931 D6 -0.59060 0.00000 -0.00013 -0.00004 -0.00016 -0.59076 D7 -0.54205 0.00000 -0.00013 0.00001 -0.00013 -0.54218 D8 2.53100 0.00000 -0.00010 0.00004 -0.00007 2.53094 D9 2.61953 -0.00000 -0.00015 -0.00007 -0.00022 2.61931 D10 -0.59060 0.00000 -0.00013 -0.00004 -0.00016 -0.59076 D11 -0.54205 0.00000 -0.00013 0.00001 -0.00013 -0.54218 D12 2.53100 0.00000 -0.00010 0.00004 -0.00007 2.53094 D13 3.10851 0.00000 0.00002 0.00004 0.00006 3.10857 D14 -0.04029 0.00000 -0.00000 0.00003 0.00003 -0.04026 D15 0.03188 0.00000 -0.00001 0.00001 0.00000 0.03188 D16 -3.11692 -0.00000 -0.00003 0.00000 -0.00003 -3.11695 D17 -3.09785 -0.00000 -0.00000 -0.00002 -0.00002 -3.09788 D18 0.02918 -0.00000 0.00006 -0.00007 -0.00001 0.02916 D19 -0.02430 0.00000 0.00003 0.00001 0.00004 -0.02426 D20 3.10273 0.00000 0.00009 -0.00004 0.00005 3.10278 D21 -0.01803 -0.00000 -0.00002 -0.00002 -0.00004 -0.01807 D22 3.13112 -0.00000 -0.00002 0.00001 -0.00002 3.13111 D23 3.13081 -0.00000 0.00001 -0.00001 -0.00000 3.13081 D24 -0.00322 0.00000 0.00000 0.00001 0.00002 -0.00321 D25 -0.00414 0.00000 0.00003 0.00000 0.00003 -0.00411 D26 -3.13376 0.00000 0.00002 0.00000 0.00002 -3.13374 D27 3.12987 0.00000 0.00003 -0.00002 0.00001 3.12987 D28 0.00024 -0.00000 0.00002 -0.00002 0.00000 0.00024 D29 0.01157 0.00000 -0.00000 0.00002 0.00001 0.01158 D30 -3.12049 -0.00000 -0.00003 0.00001 -0.00002 -3.12051 D31 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D32 0.00914 -0.00000 -0.00002 0.00001 -0.00001 0.00913 D33 0.00300 -0.00000 -0.00002 -0.00002 -0.00005 0.00295 D34 -3.12398 -0.00000 -0.00009 0.00003 -0.00006 -3.12404 D35 3.13510 -0.00000 0.00000 -0.00002 -0.00002 3.13509 D36 0.00812 -0.00000 -0.00006 0.00004 -0.00003 0.00810 D37 3.10851 0.00000 0.00002 0.00004 0.00006 3.10857 D38 -0.04029 0.00000 -0.00000 0.00003 0.00003 -0.04026 D39 0.03188 0.00000 -0.00001 0.00001 0.00000 0.03188 D40 -3.11692 -0.00000 -0.00003 0.00000 -0.00003 -3.11695 D41 -3.09785 -0.00000 -0.00000 -0.00002 -0.00002 -3.09788 D42 0.02918 -0.00000 0.00006 -0.00007 -0.00001 0.02916 D43 -0.02430 0.00000 0.00003 0.00001 0.00004 -0.02426 D44 3.10273 0.00000 0.00009 -0.00004 0.00005 3.10278 D45 -0.01803 -0.00000 -0.00002 -0.00002 -0.00004 -0.01807 D46 3.13112 -0.00000 -0.00002 0.00001 -0.00002 3.13111 D47 3.13081 -0.00000 0.00001 -0.00001 -0.00000 3.13081 D48 -0.00322 0.00000 0.00000 0.00001 0.00002 -0.00321 D49 -0.00414 0.00000 0.00003 0.00000 0.00003 -0.00411 D50 -3.13376 0.00000 0.00002 0.00000 0.00002 -3.13374 D51 3.12987 0.00000 0.00003 -0.00002 0.00001 3.12987 D52 0.00024 -0.00000 0.00002 -0.00002 0.00000 0.00024 D53 0.01157 0.00000 -0.00000 0.00002 0.00001 0.01158 D54 -3.12049 -0.00000 -0.00003 0.00001 -0.00002 -3.12051 D55 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D56 0.00914 -0.00000 -0.00002 0.00001 -0.00001 0.00913 D57 0.00300 -0.00000 -0.00002 -0.00002 -0.00005 0.00295 D58 -3.12398 -0.00000 -0.00009 0.00003 -0.00006 -3.12404 D59 3.13510 -0.00000 0.00000 -0.00002 -0.00002 3.13509 D60 0.00812 -0.00000 -0.00006 0.00004 -0.00003 0.00810 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.557856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3497 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4751 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4068 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0867 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0849 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4068 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4072 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0878 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3975 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,15) 131.1567 -DE/DX = 0.0 ! ! A2 A(2,1,26) 115.3895 -DE/DX = 0.0 ! ! A3 A(15,1,26) 113.445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.1567 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.3895 -DE/DX = 0.0 ! ! A6 A(3,2,14) 113.445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7514 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.1568 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.98 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2118 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0782 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.058 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7646 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1759 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.4593 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2834 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2537 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4533 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.015 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5294 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8139 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4188 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.762 -DE/DX = 0.0 ! ! A25 A(1,15,16) 118.7514 -DE/DX = 0.0 ! ! A26 A(1,15,20) 123.1568 -DE/DX = 0.0 ! ! A27 A(16,15,20) 117.98 -DE/DX = 0.0 ! ! A28 A(15,16,17) 121.2118 -DE/DX = 0.0 ! ! A29 A(15,16,25) 119.0782 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.7087 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.058 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.7646 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.1759 -DE/DX = 0.0 ! ! A34 A(17,18,19) 119.4593 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.2834 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.2537 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4533 -DE/DX = 0.0 ! ! A38 A(18,19,22) 120.015 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.5294 -DE/DX = 0.0 ! ! A40 A(15,20,19) 120.8139 -DE/DX = 0.0 ! ! A41 A(15,20,21) 119.4188 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.762 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -7.1647 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 173.9984 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 173.9984 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -4.8384 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 150.088 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) -33.8389 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) -31.0574 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 145.0157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 150.088 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -33.8389 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -31.0574 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 145.0157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.1043 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -2.3085 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 1.8266 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) -178.5862 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) -177.494 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 1.6716 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -1.3924 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 177.7732 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.0331 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.4 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 179.3823 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) -0.1846 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.2369 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -179.5514 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 179.3282 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0137 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.6627 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -178.7911 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.9774 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.5236 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1717 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -178.9911 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.6281 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.4653 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 178.1043 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) -2.3085 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 1.8266 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) -178.5862 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) -177.494 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 1.6716 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) -1.3924 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 177.7732 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -1.0331 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 179.4 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 179.3823 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) -0.1846 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) -0.2369 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) -179.5514 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 179.3282 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0137 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.6627 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) -178.7911 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 179.9774 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.5236 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.1717 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) -178.9911 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 179.6281 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 0.4653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365214 -0.009368 0.005705 2 6 0 -0.365184 0.010468 1.355225 3 6 0 0.743177 -0.046322 2.326929 4 6 0 0.588865 0.598178 3.567838 5 6 0 1.587368 0.544227 4.538883 6 6 0 2.758360 -0.176216 4.298265 7 6 0 2.916515 -0.844145 3.080928 8 6 0 1.922120 -0.782576 2.107484 9 1 0 2.049356 -1.318818 1.172966 10 1 0 3.816234 -1.424058 2.891777 11 1 0 3.536074 -0.226749 5.055581 12 1 0 1.447474 1.059046 5.485882 13 1 0 -0.325710 1.152947 3.765289 14 1 0 -1.349264 0.060396 1.822069 15 6 0 0.743313 0.044082 -0.966000 16 6 0 0.587059 -0.599951 -2.206908 17 6 0 1.585721 -0.549009 -3.177954 18 6 0 2.758879 0.167901 -2.937335 19 6 0 2.919046 0.835351 -1.719998 20 6 0 1.924470 0.776779 -0.746554 21 1 0 2.053322 1.312635 0.187964 22 1 0 3.820509 1.412549 -1.530847 23 1 0 3.536741 0.216090 -3.694651 24 1 0 1.444275 -1.063404 -4.124952 25 1 0 -0.329184 -1.151960 -2.404360 26 1 0 -1.349440 -0.056329 -0.461140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349665 0.000000 3 C 2.572543 1.475093 0.000000 4 C 3.737401 2.480176 1.406786 0.000000 5 C 4.966765 3.772671 2.440112 1.393861 0.000000 6 C 5.311367 4.295680 2.822056 2.416592 1.395764 7 C 4.574231 3.804992 2.434838 2.781247 2.412435 8 C 3.201129 2.535069 1.407173 2.411781 2.790012 9 H 2.984511 2.762286 2.158004 3.397546 3.874760 10 H 5.274018 4.680077 3.414805 3.868127 3.399257 11 H 6.385025 5.382260 3.908755 3.402928 2.158432 12 H 5.870237 4.631152 3.420066 2.151395 1.086929 13 H 3.935354 2.667439 2.156303 1.087751 2.151478 14 H 2.066978 1.090344 2.155129 2.663317 4.029762 15 C 1.475093 2.572543 3.294170 4.570182 5.591629 16 C 2.480176 3.737401 4.570182 5.897729 6.914873 17 C 3.772671 4.966765 5.591629 6.914873 7.793891 18 C 4.295680 5.311367 5.641048 6.871053 7.576800 19 C 3.804992 4.574231 4.678608 5.783356 6.405600 20 C 2.535069 3.201129 3.394002 4.519925 5.301280 21 H 2.762286 2.984511 2.852791 3.752150 4.442755 22 H 4.680077 5.274018 5.145942 6.091249 6.525529 23 H 5.382260 6.385025 6.643214 7.847274 8.467515 24 H 4.631152 5.870237 6.569077 7.916540 8.812888 25 H 2.667439 3.935354 4.975690 6.290703 7.399922 26 H 1.090344 2.066978 3.486040 4.518635 5.829729 6 7 8 9 10 6 C 0.000000 7 C 1.397516 0.000000 8 C 2.422083 1.392912 0.000000 9 H 3.402311 2.148859 1.084928 0.000000 10 H 2.157409 1.087001 2.148088 2.467234 0.000000 11 H 1.086701 2.159696 3.406620 4.298563 2.488792 12 H 2.157482 3.400591 3.876910 4.961627 4.301884 13 H 3.400327 3.868947 3.398133 4.297755 4.955772 14 H 4.802093 4.538699 3.390283 3.724807 5.479986 15 C 5.641048 4.678608 3.394002 2.852791 5.145942 16 C 6.871053 5.783356 4.519925 3.752150 6.091249 17 C 7.576800 6.405600 5.301280 4.442755 6.525529 18 C 7.243778 6.104799 5.201324 4.428129 6.134401 19 C 6.104799 5.086217 4.273309 3.710262 5.213285 20 C 5.201324 4.273309 3.252250 2.844588 4.654020 21 H 4.428129 3.710262 2.844588 2.809767 4.231779 22 H 6.134401 5.213285 4.654020 4.231779 5.254138 23 H 8.040303 6.886018 6.104843 5.316197 6.793323 24 H 8.571143 7.358007 6.257033 5.338473 7.415575 25 H 7.443801 6.381041 5.055843 4.299134 6.731091 26 H 6.288109 5.600470 4.222365 3.976932 6.308480 11 12 13 14 15 11 H 0.000000 12 H 2.490115 0.000000 13 H 4.299044 2.472536 0.000000 14 H 5.865541 4.716202 2.453046 0.000000 15 C 6.643214 6.569077 4.975690 3.486040 0.000000 16 C 7.847274 7.916540 6.290703 4.518635 1.406786 17 C 8.467515 8.812888 7.399922 5.829729 2.440112 18 C 8.040303 8.571143 7.443801 6.288109 2.822056 19 C 6.886018 7.358007 6.381041 5.600470 2.434838 20 C 6.104843 6.257033 5.055843 4.222365 1.407173 21 H 5.316197 5.338473 4.299134 3.976932 2.158004 22 H 6.793323 7.415575 6.731091 6.308480 3.414805 23 H 8.761430 9.452925 8.452629 7.370989 3.908755 24 H 9.452925 9.842404 8.384567 6.665872 3.420066 25 H 8.452629 8.384567 6.586136 4.513654 2.156303 26 H 7.370989 6.665872 4.513654 2.286191 2.155129 16 17 18 19 20 16 C 0.000000 17 C 1.393861 0.000000 18 C 2.416592 1.395764 0.000000 19 C 2.781247 2.412435 1.397516 0.000000 20 C 2.411781 2.790012 2.422083 1.392912 0.000000 21 H 3.397546 3.874760 3.402311 2.148859 1.084928 22 H 3.868127 3.399257 2.157409 1.087001 2.148088 23 H 3.402928 2.158432 1.086701 2.159696 3.406620 24 H 2.151395 1.086929 2.157482 3.400591 3.876910 25 H 1.087751 2.151478 3.400327 3.868947 3.398133 26 H 2.663317 4.029762 4.802093 4.538699 3.390283 21 22 23 24 25 21 H 0.000000 22 H 2.467234 0.000000 23 H 4.298563 2.488792 0.000000 24 H 4.961627 4.301884 2.490115 0.000000 25 H 4.297755 4.955772 4.299044 2.472536 0.000000 26 H 3.724807 5.479986 5.865541 4.716202 2.453046 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.020172 -0.674531 -1.825382 2 6 0 0.020172 0.674531 -1.825382 3 6 0 -0.020172 1.646961 -0.716937 4 6 0 0.642880 2.877935 -0.872220 5 6 0 0.605198 3.849665 0.126364 6 6 0 -0.117053 3.619997 1.298440 7 6 0 -0.803168 2.412949 1.457601 8 6 0 -0.757899 1.438705 0.463115 9 1 0 -1.308091 0.512442 0.591159 10 1 0 -1.384532 2.232613 2.358193 11 1 0 -0.154897 4.377976 2.076229 12 1 0 1.134140 4.788733 -0.014306 13 1 0 1.199207 3.066952 -1.787629 14 1 0 0.075707 1.140586 -2.809536 15 6 0 0.020172 -1.646961 -0.716937 16 6 0 -0.642880 -2.877935 -0.872220 17 6 0 -0.605198 -3.849665 0.126364 18 6 0 0.117053 -3.619997 1.298440 19 6 0 0.803168 -2.412949 1.457601 20 6 0 0.757899 -1.438705 0.463115 21 1 0 1.308091 -0.512442 0.591159 22 1 0 1.384532 -2.232613 2.358193 23 1 0 0.154897 -4.377976 2.076229 24 1 0 -1.134140 -4.788733 -0.014306 25 1 0 -1.199207 -3.066952 -1.787629 26 1 0 -0.075707 -1.140586 -2.809536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245228 0.3850215 0.3363586 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19711 -10.19711 -10.19207 -10.19130 -10.18868 Alpha occ. eigenvalues -- -10.18868 -10.18821 -10.18821 -10.18768 -10.18768 Alpha occ. eigenvalues -- -10.18758 -10.18758 -10.18568 -10.18568 -0.85717 Alpha occ. eigenvalues -- -0.84966 -0.79334 -0.75368 -0.74239 -0.73983 Alpha occ. eigenvalues -- -0.71066 -0.62976 -0.60505 -0.59743 -0.59169 Alpha occ. eigenvalues -- -0.54903 -0.51805 -0.49149 -0.47310 -0.46116 Alpha occ. eigenvalues -- -0.44921 -0.43857 -0.42583 -0.41707 -0.41676 Alpha occ. eigenvalues -- -0.40895 -0.38164 -0.36679 -0.36405 -0.34812 Alpha occ. eigenvalues -- -0.34137 -0.33521 -0.32942 -0.29640 -0.25550 Alpha occ. eigenvalues -- -0.25004 -0.24491 -0.20803 Alpha virt. eigenvalues -- -0.04229 -0.00312 0.00841 0.01201 0.06587 Alpha virt. eigenvalues -- 0.09388 0.09978 0.11387 0.14057 0.15039 Alpha virt. eigenvalues -- 0.16167 0.16184 0.16575 0.17564 0.17700 Alpha virt. eigenvalues -- 0.18946 0.19069 0.20313 0.21296 0.24712 Alpha virt. eigenvalues -- 0.28075 0.30252 0.30399 0.31148 0.31588 Alpha virt. eigenvalues -- 0.32771 0.33177 0.34380 0.40507 0.42699 Alpha virt. eigenvalues -- 0.43901 0.49952 0.51654 0.52762 0.52873 Alpha virt. eigenvalues -- 0.54276 0.54604 0.55286 0.56653 0.57010 Alpha virt. eigenvalues -- 0.57458 0.57921 0.58401 0.58842 0.59626 Alpha virt. eigenvalues -- 0.60210 0.60851 0.61402 0.61414 0.61774 Alpha virt. eigenvalues -- 0.62084 0.62493 0.63665 0.64156 0.65591 Alpha virt. eigenvalues -- 0.67086 0.67930 0.70250 0.71170 0.74525 Alpha virt. eigenvalues -- 0.77341 0.80144 0.83009 0.83320 0.83712 Alpha virt. eigenvalues -- 0.84036 0.84363 0.84653 0.84863 0.86380 Alpha virt. eigenvalues -- 0.88220 0.88962 0.89269 0.91090 0.91254 Alpha virt. eigenvalues -- 0.93711 0.93771 0.95237 0.98177 0.99053 Alpha virt. eigenvalues -- 0.99562 1.02635 1.02909 1.03129 1.06101 Alpha virt. eigenvalues -- 1.12567 1.12840 1.13203 1.15087 1.16460 Alpha virt. eigenvalues -- 1.19118 1.19473 1.20138 1.25985 1.26212 Alpha virt. eigenvalues -- 1.28433 1.29559 1.36502 1.42490 1.43138 Alpha virt. eigenvalues -- 1.44269 1.45193 1.45959 1.46710 1.48704 Alpha virt. eigenvalues -- 1.49033 1.49569 1.49675 1.51565 1.52022 Alpha virt. eigenvalues -- 1.55008 1.56362 1.64317 1.73077 1.76748 Alpha virt. eigenvalues -- 1.80394 1.81179 1.82731 1.87140 1.87788 Alpha virt. eigenvalues -- 1.89851 1.91127 1.91250 1.95085 1.96058 Alpha virt. eigenvalues -- 1.97541 1.99016 1.99019 2.01504 2.04746 Alpha virt. eigenvalues -- 2.05262 2.09149 2.11420 2.14468 2.14804 Alpha virt. eigenvalues -- 2.15239 2.15302 2.15847 2.20042 2.20721 Alpha virt. eigenvalues -- 2.25750 2.27938 2.29427 2.31453 2.31489 Alpha virt. eigenvalues -- 2.32165 2.32627 2.33542 2.46201 2.52933 Alpha virt. eigenvalues -- 2.55014 2.58271 2.58559 2.59613 2.59990 Alpha virt. eigenvalues -- 2.65391 2.65861 2.68448 2.72328 2.74052 Alpha virt. eigenvalues -- 2.74224 2.75132 2.75292 2.77546 2.79918 Alpha virt. eigenvalues -- 2.85681 2.89934 3.04664 3.07045 3.22114 Alpha virt. eigenvalues -- 3.41123 3.42977 4.09248 4.09281 4.10962 Alpha virt. eigenvalues -- 4.11999 4.12763 4.14831 4.18482 4.27784 Alpha virt. eigenvalues -- 4.33014 4.34905 4.38668 4.48493 4.68510 Alpha virt. eigenvalues -- 4.75527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063422 0.575272 -0.035236 0.005304 -0.000227 0.000013 2 C 0.575272 5.063422 0.381221 -0.045434 0.006066 0.000460 3 C -0.035236 0.381221 4.648237 0.514096 -0.013255 -0.033970 4 C 0.005304 -0.045434 0.514096 5.007367 0.513630 -0.034812 5 C -0.000227 0.006066 -0.013255 0.513630 4.874410 0.547439 6 C 0.000013 0.000460 -0.033970 -0.034812 0.547439 4.859663 7 C 0.000212 0.007134 -0.015720 -0.047730 -0.025526 0.544109 8 C -0.010100 -0.056401 0.533612 -0.047989 -0.045916 -0.035320 9 H 0.002720 -0.010425 -0.039837 0.006139 0.000298 0.004666 10 H -0.000000 -0.000190 0.003428 0.000873 0.004544 -0.043446 11 H -0.000000 0.000005 0.000599 0.004812 -0.043284 0.358804 12 H 0.000002 -0.000169 0.003584 -0.039588 0.357597 -0.043359 13 H 0.000335 -0.008259 -0.047915 0.354890 -0.045415 0.004904 14 H -0.035663 0.349684 -0.047743 -0.007706 0.000171 0.000007 15 C 0.381221 -0.035236 -0.007055 0.000277 -0.000008 0.000002 16 C -0.045434 0.005304 0.000277 0.000002 -0.000000 0.000000 17 C 0.006066 -0.000227 -0.000008 -0.000000 0.000000 -0.000000 18 C 0.000460 0.000013 0.000002 0.000000 -0.000000 -0.000000 19 C 0.007134 0.000212 -0.000005 -0.000003 0.000000 -0.000000 20 C -0.056401 -0.010100 -0.000872 -0.000255 0.000005 0.000031 21 H -0.010425 0.002720 0.004418 0.000281 -0.000028 -0.000030 22 H -0.000190 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 23 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000169 0.000002 0.000000 -0.000000 0.000000 0.000000 25 H -0.008259 0.000335 0.000010 -0.000000 -0.000000 0.000000 26 H 0.349684 -0.035663 0.004783 -0.000153 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 2 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 3 C -0.015720 0.533612 -0.039837 0.003428 0.000599 0.003584 4 C -0.047730 -0.047989 0.006139 0.000873 0.004812 -0.039588 5 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357597 6 C 0.544109 -0.035320 0.004666 -0.043446 0.358804 -0.043359 7 C 4.882082 0.515015 -0.044995 0.357150 -0.043269 0.004623 8 C 0.515015 4.995483 0.355239 -0.038780 0.004836 0.000734 9 H -0.044995 0.355239 0.578907 -0.005383 -0.000169 0.000016 10 H 0.357150 -0.038780 -0.005383 0.596554 -0.005520 -0.000189 11 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 12 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598365 13 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 14 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 15 C -0.000005 -0.000872 0.004418 -0.000001 0.000000 0.000000 16 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 19 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 20 C -0.000245 -0.006134 0.003231 0.000002 0.000000 -0.000000 21 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 22 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 26 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000335 -0.035663 0.381221 -0.045434 0.006066 0.000460 2 C -0.008259 0.349684 -0.035236 0.005304 -0.000227 0.000013 3 C -0.047915 -0.047743 -0.007055 0.000277 -0.000008 0.000002 4 C 0.354890 -0.007706 0.000277 0.000002 -0.000000 0.000000 5 C -0.045415 0.000171 -0.000008 -0.000000 0.000000 -0.000000 6 C 0.004904 0.000007 0.000002 0.000000 -0.000000 -0.000000 7 C 0.000307 -0.000167 -0.000005 -0.000003 0.000000 -0.000000 8 C 0.006208 0.004870 -0.000872 -0.000255 0.000005 0.000031 9 H -0.000168 0.000030 0.004418 0.000281 -0.000028 -0.000030 10 H 0.000018 0.000003 -0.000001 -0.000000 -0.000000 -0.000000 11 H -0.000179 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.005788 -0.000006 0.000000 -0.000000 0.000000 0.000000 13 H 0.607745 0.005585 0.000010 -0.000000 -0.000000 0.000000 14 H 0.005585 0.603866 0.004783 -0.000153 0.000003 0.000000 15 C 0.000010 0.004783 4.648237 0.514096 -0.013255 -0.033970 16 C -0.000000 -0.000153 0.514096 5.007367 0.513630 -0.034812 17 C -0.000000 0.000003 -0.013255 0.513630 4.874410 0.547439 18 C 0.000000 0.000000 -0.033970 -0.034812 0.547439 4.859663 19 C 0.000000 0.000003 -0.015720 -0.047730 -0.025526 0.544109 20 C -0.000004 0.000017 0.533612 -0.047989 -0.045916 -0.035320 21 H 0.000010 -0.000038 -0.039837 0.006139 0.000298 0.004666 22 H -0.000000 -0.000000 0.003428 0.000873 0.004544 -0.043446 23 H 0.000000 0.000000 0.000599 0.004812 -0.043284 0.358804 24 H -0.000000 -0.000000 0.003584 -0.039588 0.357597 -0.043359 25 H -0.000000 -0.000021 -0.047915 0.354890 -0.045415 0.004904 26 H -0.000021 -0.010108 -0.047743 -0.007706 0.000171 0.000007 19 20 21 22 23 24 1 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 2 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 3 C -0.000005 -0.000872 0.004418 -0.000001 0.000000 0.000000 4 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 6 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 7 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 8 C -0.000245 -0.006134 0.003231 0.000002 0.000000 -0.000000 9 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 10 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 14 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 15 C -0.015720 0.533612 -0.039837 0.003428 0.000599 0.003584 16 C -0.047730 -0.047989 0.006139 0.000873 0.004812 -0.039588 17 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357597 18 C 0.544109 -0.035320 0.004666 -0.043446 0.358804 -0.043359 19 C 4.882082 0.515015 -0.044995 0.357150 -0.043269 0.004623 20 C 0.515015 4.995483 0.355239 -0.038780 0.004836 0.000734 21 H -0.044995 0.355239 0.578907 -0.005383 -0.000169 0.000016 22 H 0.357150 -0.038780 -0.005383 0.596554 -0.005520 -0.000189 23 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 24 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598365 25 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 26 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 25 26 1 C -0.008259 0.349684 2 C 0.000335 -0.035663 3 C 0.000010 0.004783 4 C -0.000000 -0.000153 5 C -0.000000 0.000003 6 C 0.000000 0.000000 7 C 0.000000 0.000003 8 C -0.000004 0.000017 9 H 0.000010 -0.000038 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000021 14 H -0.000021 -0.010108 15 C -0.047915 -0.047743 16 C 0.354890 -0.007706 17 C -0.045415 0.000171 18 C 0.004904 0.000007 19 C 0.000307 -0.000167 20 C 0.006208 0.004870 21 H -0.000168 0.000030 22 H 0.000018 0.000003 23 H -0.000179 -0.000000 24 H -0.005788 -0.000006 25 H 0.607745 0.005585 26 H 0.005585 0.603866 Mulliken charges: 1 1 C -0.189746 2 C -0.189746 3 C 0.147349 4 C -0.184003 5 C -0.130503 6 C -0.129162 7 C -0.132904 8 C -0.177267 9 H 0.146025 10 H 0.130935 11 H 0.129238 12 H 0.129721 13 H 0.127736 14 H 0.132581 15 C 0.147349 16 C -0.184003 17 C -0.130503 18 C -0.129162 19 C -0.132904 20 C -0.177267 21 H 0.146025 22 H 0.130935 23 H 0.129238 24 H 0.129721 25 H 0.127736 26 H 0.132581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057165 2 C -0.057165 3 C 0.147349 4 C -0.056267 5 C -0.000782 6 C 0.000077 7 C -0.001969 8 C -0.031242 15 C 0.147349 16 C -0.056267 17 C -0.000782 18 C 0.000077 19 C -0.001969 20 C -0.031242 Electronic spatial extent (au): = 3266.7454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1962 Tot= 0.1962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0050 YY= -73.7289 ZZ= -74.5732 XY= 4.2126 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9026 YY= 3.3734 ZZ= 2.5292 XY= 4.2126 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.1964 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7319 XZZ= -0.0000 YZZ= 0.0000 YYZ= 12.2801 XYZ= -11.8003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.9808 YYYY= -3243.2318 ZZZZ= -748.5964 XXXY= -38.5152 XXXZ= -0.0000 YYYX= 70.6366 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -638.0344 XXZZ= -174.7197 YYZZ= -655.2703 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -20.6198 N-N= 7.612425294056D+02 E-N=-2.773872057665D+03 KE= 5.353531898781D+02 Symmetry A KE= 2.677665478174D+02 Symmetry B KE= 2.675866420607D+02 B after Tr= 0.036012 -0.017657 0.000120 Rot= 0.999977 0.006845 -0.000010 -0.000000 Ang= 0.78 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.3496652 B2=1.47509302 B3=1.40678607 B4=1.39386144 B5=1.3957637 B6=1.39751622 B7=1.39291171 B8=1.08492799 B9=1.08700105 B10=1.08670112 B11=1.08692895 B12=1.08775099 B13=1.09034355 B14=1.47509302 B15=1.40678607 B16=1.39386144 B17=1.3957637 B18=1.39751622 B19=1.40717257 B20=1.08492799 B21=1.08700105 B22=1.08670112 B23=1.08692895 B24=1.08775099 B25=1.09034355 A1=131.15672605 A2=118.75135417 A3=121.21178629 A4=120.05803151 A5=119.45931299 A6=120.45334945 A7=119.76203149 A8=120.0150117 A9=120.28342507 A10=119.76463324 A11=119.07819919 A12=115.38951067 A13=131.15672605 A14=118.75135417 A15=121.21178629 A16=120.05803151 A17=119.45931299 A18=117.98002967 A19=119.41878768 A20=119.52940542 A21=120.25369222 A22=120.17591272 A23=119.07819919 A24=115.38951067 D1=150.0880169 D2=178.10425133 D3=-1.033058 D4=-0.23693442 D5=0.66274393 D6=-178.99110367 D7=-178.79105718 D8=-179.55141151 D9=179.40002441 D10=-178.5862235 D11=-178.83681717 D12=-7.16474151 D13=150.0880169 D14=178.10425133 D15=-1.033058 D16=-0.23693442 D17=1.82657707 D18=177.77323406 D19=179.62810289 D20=179.97742861 D21=179.32818674 D22=-178.5862235 D23=173.99844132 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12 cis stilbene \\0,1\C,-0.3652143335,-0.0093676605,0.0057051218\C,-0.3651844397,0.010 4684053,1.3552245509\C,0.7431765977,-0.0463218473,2.3269292829\C,0.588 8646911,0.5981784058,3.5678379441\C,1.587368327,0.5442267643,4.5388834 748\C,2.7583599652,-0.1762157723,4.2982646066\C,2.9165145017,-0.844145 4191,3.0809278722\C,1.9221204671,-0.7825757619,2.1074841319\H,2.049355 9651,-1.3188180922,1.1729660599\H,3.8162339523,-1.4240576421,2.8917770 979\H,3.5360735009,-0.2267485609,5.0555805425\H,1.447473906,1.05904562 41,5.4858817036\H,-0.3257099359,1.1529471751,3.7652894218\H,-1.3492638 194,0.0603964061,1.822069308\C,0.74331284,0.044081639,-0.9659996101\C, 0.5870590554,-0.5999505772,-2.2069082713\C,1.5857207707,-0.5490087564, -3.177953802\C,2.7588785653,0.1679010386,-2.9373349338\C,2.9190455806, 0.83535096,-1.7199981994\C,1.9244704867,0.7767787714,-0.7465544591\H,2 .0533216869,1.3126351672,0.187963613\H,3.8205088495,1.4125487173,-1.53 0847425\H,3.5367408785,0.2160895024,-3.6946508696\H,1.4442752769,-1.06 34036238,-4.1249520308\H,-0.3291835379,-1.1519602203,-2.404359749\H,-1 .3494397305,-0.0563293349,-0.4611396354\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-540.7019372\RMSD=6.584e-09\RMSF=5.621e-06\Dipole=0.0771924,- 0.0001163,0.\Quadrupole=1.8803546,-4.4820288,2.6016741,-0.0095884,0.00 45599,3.0257172\PG=C02 [X(C14H12)]\\@ The archive entry for this job was punched. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 43 minutes 57.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 5.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 16:09:47 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.chk" ------------------- C14H12 cis stilbene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.3652143335,-0.0093676605,0.0057051218 C,0,-0.3651844397,0.0104684053,1.3552245509 C,0,0.7431765977,-0.0463218473,2.3269292829 C,0,0.5888646911,0.5981784058,3.5678379441 C,0,1.587368327,0.5442267643,4.5388834748 C,0,2.7583599652,-0.1762157723,4.2982646066 C,0,2.9165145017,-0.8441454191,3.0809278722 C,0,1.9221204671,-0.7825757619,2.1074841319 H,0,2.0493559651,-1.3188180922,1.1729660599 H,0,3.8162339523,-1.4240576421,2.8917770979 H,0,3.5360735009,-0.2267485609,5.0555805425 H,0,1.447473906,1.0590456241,5.4858817036 H,0,-0.3257099359,1.1529471751,3.7652894218 H,0,-1.3492638194,0.0603964061,1.822069308 C,0,0.74331284,0.044081639,-0.9659996101 C,0,0.5870590554,-0.5999505772,-2.2069082713 C,0,1.5857207707,-0.5490087564,-3.177953802 C,0,2.7588785653,0.1679010386,-2.9373349338 C,0,2.9190455806,0.83535096,-1.7199981994 C,0,1.9244704867,0.7767787714,-0.7465544591 H,0,2.0533216869,1.3126351672,0.187963613 H,0,3.8205088495,1.4125487173,-1.530847425 H,0,3.5367408785,0.2160895024,-3.6946508696 H,0,1.4442752769,-1.0634036238,-4.1249520308 H,0,-0.3291835379,-1.1519602203,-2.404359749 H,0,-1.3494397305,-0.0563293349,-0.4611396354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3497 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4751 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4751 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4068 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4068 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4072 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3958 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.0869 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3975 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.087 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 131.1567 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 115.3895 calculate D2E/DX2 analytically ! ! A3 A(15,1,26) 113.445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 131.1567 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.3895 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 113.445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7514 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.1568 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.98 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2118 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.0782 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.7087 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.058 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.7646 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1759 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.4593 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.2834 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.2537 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.4533 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.015 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.5294 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.8139 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 119.4188 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.762 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 118.7514 calculate D2E/DX2 analytically ! ! A26 A(1,15,20) 123.1568 calculate D2E/DX2 analytically ! ! A27 A(16,15,20) 117.98 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 121.2118 calculate D2E/DX2 analytically ! ! A29 A(15,16,25) 119.0782 calculate D2E/DX2 analytically ! ! A30 A(17,16,25) 119.7087 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 120.058 calculate D2E/DX2 analytically ! ! A32 A(16,17,24) 119.7646 calculate D2E/DX2 analytically ! ! A33 A(18,17,24) 120.1759 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 119.4593 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 120.2834 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 120.2537 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.4533 calculate D2E/DX2 analytically ! ! A38 A(18,19,22) 120.015 calculate D2E/DX2 analytically ! ! A39 A(20,19,22) 119.5294 calculate D2E/DX2 analytically ! ! A40 A(15,20,19) 120.8139 calculate D2E/DX2 analytically ! ! A41 A(15,20,21) 119.4188 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 119.762 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -7.1647 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 173.9984 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 173.9984 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -4.8384 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,16) 150.088 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,20) -33.8389 calculate D2E/DX2 analytically ! ! D7 D(26,1,15,16) -31.0574 calculate D2E/DX2 analytically ! ! D8 D(26,1,15,20) 145.0157 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 150.088 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -33.8389 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -31.0574 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,8) 145.0157 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 178.1043 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -2.3085 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 1.8266 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,13) -178.5862 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) -177.494 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 1.6716 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) -1.3924 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) 177.7732 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.0331 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.4 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) 179.3823 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) -0.1846 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -0.2369 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) -179.5514 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,7) 179.3282 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,11) 0.0137 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.6627 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -178.7911 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 179.9774 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.5236 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.1717 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -178.9911 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 179.6281 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.4653 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) 178.1043 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,25) -2.3085 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,17) 1.8266 calculate D2E/DX2 analytically ! ! D40 D(20,15,16,25) -178.5862 calculate D2E/DX2 analytically ! ! D41 D(1,15,20,19) -177.494 calculate D2E/DX2 analytically ! ! D42 D(1,15,20,21) 1.6716 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,19) -1.3924 calculate D2E/DX2 analytically ! ! D44 D(16,15,20,21) 177.7732 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,18) -1.0331 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,24) 179.4 calculate D2E/DX2 analytically ! ! D47 D(25,16,17,18) 179.3823 calculate D2E/DX2 analytically ! ! D48 D(25,16,17,24) -0.1846 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) -0.2369 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,23) -179.5514 calculate D2E/DX2 analytically ! ! D51 D(24,17,18,19) 179.3282 calculate D2E/DX2 analytically ! ! D52 D(24,17,18,23) 0.0137 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) 0.6627 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,22) -178.7911 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,20) 179.9774 calculate D2E/DX2 analytically ! ! D56 D(23,18,19,22) 0.5236 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,15) 0.1717 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,21) -178.9911 calculate D2E/DX2 analytically ! ! D59 D(22,19,20,15) 179.6281 calculate D2E/DX2 analytically ! ! D60 D(22,19,20,21) 0.4653 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 -0.365214 -0.009368 0.005705 2 6 0 -0.365184 0.010468 1.355225 3 6 0 0.743177 -0.046322 2.326929 4 6 0 0.588865 0.598178 3.567838 5 6 0 1.587368 0.544227 4.538883 6 6 0 2.758360 -0.176216 4.298265 7 6 0 2.916515 -0.844145 3.080928 8 6 0 1.922120 -0.782576 2.107484 9 1 0 2.049356 -1.318818 1.172966 10 1 0 3.816234 -1.424058 2.891777 11 1 0 3.536074 -0.226749 5.055581 12 1 0 1.447474 1.059046 5.485882 13 1 0 -0.325710 1.152947 3.765289 14 1 0 -1.349264 0.060396 1.822069 15 6 0 0.743313 0.044082 -0.966000 16 6 0 0.587059 -0.599951 -2.206908 17 6 0 1.585721 -0.549009 -3.177954 18 6 0 2.758879 0.167901 -2.937335 19 6 0 2.919046 0.835351 -1.719998 20 6 0 1.924470 0.776779 -0.746554 21 1 0 2.053322 1.312635 0.187964 22 1 0 3.820509 1.412549 -1.530847 23 1 0 3.536741 0.216090 -3.694651 24 1 0 1.444275 -1.063404 -4.124952 25 1 0 -0.329184 -1.151960 -2.404360 26 1 0 -1.349440 -0.056329 -0.461140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349665 0.000000 3 C 2.572543 1.475093 0.000000 4 C 3.737401 2.480176 1.406786 0.000000 5 C 4.966765 3.772671 2.440112 1.393861 0.000000 6 C 5.311367 4.295680 2.822056 2.416592 1.395764 7 C 4.574231 3.804992 2.434838 2.781247 2.412435 8 C 3.201129 2.535069 1.407173 2.411781 2.790012 9 H 2.984511 2.762286 2.158004 3.397546 3.874760 10 H 5.274018 4.680077 3.414805 3.868127 3.399257 11 H 6.385025 5.382260 3.908755 3.402928 2.158432 12 H 5.870237 4.631152 3.420066 2.151395 1.086929 13 H 3.935354 2.667439 2.156303 1.087751 2.151478 14 H 2.066978 1.090344 2.155129 2.663317 4.029762 15 C 1.475093 2.572543 3.294170 4.570182 5.591629 16 C 2.480176 3.737401 4.570182 5.897729 6.914873 17 C 3.772671 4.966765 5.591629 6.914873 7.793891 18 C 4.295680 5.311367 5.641048 6.871053 7.576800 19 C 3.804992 4.574231 4.678608 5.783356 6.405600 20 C 2.535069 3.201129 3.394002 4.519925 5.301280 21 H 2.762286 2.984511 2.852791 3.752150 4.442755 22 H 4.680077 5.274018 5.145942 6.091249 6.525529 23 H 5.382260 6.385025 6.643214 7.847274 8.467515 24 H 4.631152 5.870237 6.569077 7.916540 8.812888 25 H 2.667439 3.935354 4.975690 6.290703 7.399922 26 H 1.090344 2.066978 3.486040 4.518635 5.829729 6 7 8 9 10 6 C 0.000000 7 C 1.397516 0.000000 8 C 2.422083 1.392912 0.000000 9 H 3.402311 2.148859 1.084928 0.000000 10 H 2.157409 1.087001 2.148088 2.467234 0.000000 11 H 1.086701 2.159696 3.406620 4.298563 2.488792 12 H 2.157482 3.400591 3.876910 4.961627 4.301884 13 H 3.400327 3.868947 3.398133 4.297755 4.955772 14 H 4.802093 4.538699 3.390283 3.724807 5.479986 15 C 5.641048 4.678608 3.394002 2.852791 5.145942 16 C 6.871053 5.783356 4.519925 3.752150 6.091249 17 C 7.576800 6.405600 5.301280 4.442755 6.525529 18 C 7.243778 6.104799 5.201324 4.428129 6.134401 19 C 6.104799 5.086217 4.273309 3.710262 5.213285 20 C 5.201324 4.273309 3.252250 2.844588 4.654020 21 H 4.428129 3.710262 2.844588 2.809767 4.231779 22 H 6.134401 5.213285 4.654020 4.231779 5.254138 23 H 8.040303 6.886018 6.104843 5.316197 6.793323 24 H 8.571143 7.358007 6.257033 5.338473 7.415575 25 H 7.443801 6.381041 5.055843 4.299134 6.731091 26 H 6.288109 5.600470 4.222365 3.976932 6.308480 11 12 13 14 15 11 H 0.000000 12 H 2.490115 0.000000 13 H 4.299044 2.472536 0.000000 14 H 5.865541 4.716202 2.453046 0.000000 15 C 6.643214 6.569077 4.975690 3.486040 0.000000 16 C 7.847274 7.916540 6.290703 4.518635 1.406786 17 C 8.467515 8.812888 7.399922 5.829729 2.440112 18 C 8.040303 8.571143 7.443801 6.288109 2.822056 19 C 6.886018 7.358007 6.381041 5.600470 2.434838 20 C 6.104843 6.257033 5.055843 4.222365 1.407173 21 H 5.316197 5.338473 4.299134 3.976932 2.158004 22 H 6.793323 7.415575 6.731091 6.308480 3.414805 23 H 8.761430 9.452925 8.452629 7.370989 3.908755 24 H 9.452925 9.842404 8.384567 6.665872 3.420066 25 H 8.452629 8.384567 6.586136 4.513654 2.156303 26 H 7.370989 6.665872 4.513654 2.286191 2.155129 16 17 18 19 20 16 C 0.000000 17 C 1.393861 0.000000 18 C 2.416592 1.395764 0.000000 19 C 2.781247 2.412435 1.397516 0.000000 20 C 2.411781 2.790012 2.422083 1.392912 0.000000 21 H 3.397546 3.874760 3.402311 2.148859 1.084928 22 H 3.868127 3.399257 2.157409 1.087001 2.148088 23 H 3.402928 2.158432 1.086701 2.159696 3.406620 24 H 2.151395 1.086929 2.157482 3.400591 3.876910 25 H 1.087751 2.151478 3.400327 3.868947 3.398133 26 H 2.663317 4.029762 4.802093 4.538699 3.390283 21 22 23 24 25 21 H 0.000000 22 H 2.467234 0.000000 23 H 4.298563 2.488792 0.000000 24 H 4.961627 4.301884 2.490115 0.000000 25 H 4.297755 4.955772 4.299044 2.472536 0.000000 26 H 3.724807 5.479986 5.865541 4.716202 2.453046 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 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 -0.020172 -0.674531 -1.825382 2 6 0 0.020172 0.674531 -1.825382 3 6 0 -0.020172 1.646961 -0.716937 4 6 0 0.642880 2.877935 -0.872220 5 6 0 0.605198 3.849665 0.126364 6 6 0 -0.117053 3.619997 1.298440 7 6 0 -0.803168 2.412949 1.457601 8 6 0 -0.757899 1.438705 0.463115 9 1 0 -1.308091 0.512442 0.591159 10 1 0 -1.384532 2.232613 2.358193 11 1 0 -0.154897 4.377976 2.076229 12 1 0 1.134140 4.788733 -0.014306 13 1 0 1.199207 3.066952 -1.787629 14 1 0 0.075707 1.140586 -2.809536 15 6 0 0.020172 -1.646961 -0.716937 16 6 0 -0.642880 -2.877935 -0.872220 17 6 0 -0.605198 -3.849665 0.126364 18 6 0 0.117053 -3.619997 1.298440 19 6 0 0.803168 -2.412949 1.457601 20 6 0 0.757899 -1.438705 0.463115 21 1 0 1.308091 -0.512442 0.591159 22 1 0 1.384532 -2.232613 2.358193 23 1 0 0.154897 -4.377976 2.076229 24 1 0 -1.134140 -4.788733 -0.014306 25 1 0 -1.199207 -3.066952 -1.787629 26 1 0 -0.075707 -1.140586 -2.809536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245228 0.3850215 0.3363586 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2425294056 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/515466/Gau-3184.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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=567071777. 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(RB3LYP) = -540.701937191 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 234 NOA= 48 NOB= 48 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=567082684. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 2.13D-14 2.38D-09 XBig12= 2.85D+02 1.31D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-14 2.38D-09 XBig12= 4.53D+01 1.32D+00. 42 vectors produced by pass 2 Test12= 2.13D-14 2.38D-09 XBig12= 3.04D+00 2.65D-01. 42 vectors produced by pass 3 Test12= 2.13D-14 2.38D-09 XBig12= 6.48D-02 2.94D-02. 42 vectors produced by pass 4 Test12= 2.13D-14 2.38D-09 XBig12= 5.57D-04 2.53D-03. 41 vectors produced by pass 5 Test12= 2.13D-14 2.38D-09 XBig12= 2.55D-06 1.65D-04. 16 vectors produced by pass 6 Test12= 2.13D-14 2.38D-09 XBig12= 7.95D-09 7.96D-06. 6 vectors produced by pass 7 Test12= 2.13D-14 2.38D-09 XBig12= 1.51D-11 3.79D-07. 3 vectors produced by pass 8 Test12= 2.13D-14 2.38D-09 XBig12= 3.52D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 147.70 Bohr**3. 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 (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19711 -10.19711 -10.19207 -10.19130 -10.18868 Alpha occ. eigenvalues -- -10.18868 -10.18821 -10.18821 -10.18768 -10.18768 Alpha occ. eigenvalues -- -10.18758 -10.18758 -10.18568 -10.18568 -0.85717 Alpha occ. eigenvalues -- -0.84966 -0.79334 -0.75368 -0.74239 -0.73983 Alpha occ. eigenvalues -- -0.71066 -0.62976 -0.60505 -0.59743 -0.59169 Alpha occ. eigenvalues -- -0.54903 -0.51805 -0.49149 -0.47310 -0.46116 Alpha occ. eigenvalues -- -0.44921 -0.43857 -0.42583 -0.41707 -0.41676 Alpha occ. eigenvalues -- -0.40895 -0.38164 -0.36679 -0.36405 -0.34812 Alpha occ. eigenvalues -- -0.34137 -0.33521 -0.32942 -0.29640 -0.25550 Alpha occ. eigenvalues -- -0.25004 -0.24491 -0.20803 Alpha virt. eigenvalues -- -0.04229 -0.00312 0.00841 0.01201 0.06587 Alpha virt. eigenvalues -- 0.09388 0.09978 0.11387 0.14057 0.15039 Alpha virt. eigenvalues -- 0.16167 0.16184 0.16575 0.17564 0.17700 Alpha virt. eigenvalues -- 0.18946 0.19069 0.20313 0.21296 0.24712 Alpha virt. eigenvalues -- 0.28075 0.30252 0.30399 0.31148 0.31588 Alpha virt. eigenvalues -- 0.32771 0.33177 0.34380 0.40507 0.42699 Alpha virt. eigenvalues -- 0.43901 0.49952 0.51654 0.52762 0.52873 Alpha virt. eigenvalues -- 0.54276 0.54604 0.55286 0.56653 0.57010 Alpha virt. eigenvalues -- 0.57458 0.57921 0.58401 0.58842 0.59626 Alpha virt. eigenvalues -- 0.60210 0.60851 0.61402 0.61414 0.61774 Alpha virt. eigenvalues -- 0.62084 0.62493 0.63665 0.64156 0.65591 Alpha virt. eigenvalues -- 0.67086 0.67930 0.70250 0.71170 0.74525 Alpha virt. eigenvalues -- 0.77341 0.80144 0.83009 0.83320 0.83712 Alpha virt. eigenvalues -- 0.84036 0.84363 0.84653 0.84863 0.86380 Alpha virt. eigenvalues -- 0.88220 0.88962 0.89269 0.91090 0.91254 Alpha virt. eigenvalues -- 0.93711 0.93771 0.95237 0.98177 0.99053 Alpha virt. eigenvalues -- 0.99562 1.02635 1.02909 1.03129 1.06101 Alpha virt. eigenvalues -- 1.12567 1.12840 1.13203 1.15087 1.16460 Alpha virt. eigenvalues -- 1.19118 1.19473 1.20138 1.25985 1.26212 Alpha virt. eigenvalues -- 1.28433 1.29559 1.36502 1.42490 1.43138 Alpha virt. eigenvalues -- 1.44269 1.45193 1.45959 1.46710 1.48704 Alpha virt. eigenvalues -- 1.49033 1.49569 1.49675 1.51565 1.52022 Alpha virt. eigenvalues -- 1.55008 1.56362 1.64317 1.73077 1.76748 Alpha virt. eigenvalues -- 1.80394 1.81179 1.82731 1.87140 1.87788 Alpha virt. eigenvalues -- 1.89851 1.91127 1.91250 1.95085 1.96058 Alpha virt. eigenvalues -- 1.97541 1.99016 1.99019 2.01504 2.04746 Alpha virt. eigenvalues -- 2.05262 2.09149 2.11420 2.14468 2.14804 Alpha virt. eigenvalues -- 2.15239 2.15302 2.15847 2.20042 2.20721 Alpha virt. eigenvalues -- 2.25750 2.27938 2.29427 2.31453 2.31489 Alpha virt. eigenvalues -- 2.32165 2.32627 2.33542 2.46201 2.52933 Alpha virt. eigenvalues -- 2.55014 2.58271 2.58559 2.59613 2.59990 Alpha virt. eigenvalues -- 2.65391 2.65861 2.68448 2.72328 2.74052 Alpha virt. eigenvalues -- 2.74224 2.75132 2.75292 2.77546 2.79918 Alpha virt. eigenvalues -- 2.85681 2.89934 3.04664 3.07045 3.22114 Alpha virt. eigenvalues -- 3.41123 3.42977 4.09248 4.09281 4.10962 Alpha virt. eigenvalues -- 4.11999 4.12763 4.14831 4.18482 4.27784 Alpha virt. eigenvalues -- 4.33014 4.34905 4.38668 4.48493 4.68510 Alpha virt. eigenvalues -- 4.75527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063422 0.575272 -0.035236 0.005304 -0.000227 0.000013 2 C 0.575272 5.063422 0.381221 -0.045434 0.006066 0.000460 3 C -0.035236 0.381221 4.648236 0.514096 -0.013255 -0.033970 4 C 0.005304 -0.045434 0.514096 5.007366 0.513630 -0.034812 5 C -0.000227 0.006066 -0.013255 0.513630 4.874410 0.547439 6 C 0.000013 0.000460 -0.033970 -0.034812 0.547439 4.859664 7 C 0.000212 0.007134 -0.015720 -0.047730 -0.025526 0.544109 8 C -0.010100 -0.056401 0.533612 -0.047989 -0.045916 -0.035320 9 H 0.002720 -0.010425 -0.039837 0.006139 0.000298 0.004666 10 H -0.000000 -0.000190 0.003428 0.000873 0.004544 -0.043446 11 H -0.000000 0.000005 0.000599 0.004812 -0.043284 0.358804 12 H 0.000002 -0.000169 0.003584 -0.039588 0.357597 -0.043359 13 H 0.000335 -0.008259 -0.047915 0.354890 -0.045415 0.004904 14 H -0.035663 0.349684 -0.047743 -0.007706 0.000171 0.000007 15 C 0.381221 -0.035236 -0.007055 0.000277 -0.000008 0.000002 16 C -0.045434 0.005304 0.000277 0.000002 -0.000000 0.000000 17 C 0.006066 -0.000227 -0.000008 -0.000000 0.000000 -0.000000 18 C 0.000460 0.000013 0.000002 0.000000 -0.000000 -0.000000 19 C 0.007134 0.000212 -0.000005 -0.000003 0.000000 -0.000000 20 C -0.056401 -0.010100 -0.000872 -0.000255 0.000005 0.000031 21 H -0.010425 0.002720 0.004418 0.000281 -0.000028 -0.000030 22 H -0.000190 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 23 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000169 0.000002 0.000000 -0.000000 0.000000 0.000000 25 H -0.008259 0.000335 0.000010 -0.000000 -0.000000 0.000000 26 H 0.349684 -0.035663 0.004783 -0.000153 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 2 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 3 C -0.015720 0.533612 -0.039837 0.003428 0.000599 0.003584 4 C -0.047730 -0.047989 0.006139 0.000873 0.004812 -0.039588 5 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357597 6 C 0.544109 -0.035320 0.004666 -0.043446 0.358804 -0.043359 7 C 4.882083 0.515015 -0.044995 0.357150 -0.043269 0.004623 8 C 0.515015 4.995483 0.355239 -0.038780 0.004836 0.000734 9 H -0.044995 0.355239 0.578907 -0.005383 -0.000169 0.000016 10 H 0.357150 -0.038780 -0.005383 0.596554 -0.005520 -0.000189 11 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 12 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598365 13 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 14 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 15 C -0.000005 -0.000872 0.004418 -0.000001 0.000000 0.000000 16 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 19 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 20 C -0.000245 -0.006134 0.003231 0.000002 0.000000 -0.000000 21 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 22 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 26 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000335 -0.035663 0.381221 -0.045434 0.006066 0.000460 2 C -0.008259 0.349684 -0.035236 0.005304 -0.000227 0.000013 3 C -0.047915 -0.047743 -0.007055 0.000277 -0.000008 0.000002 4 C 0.354890 -0.007706 0.000277 0.000002 -0.000000 0.000000 5 C -0.045415 0.000171 -0.000008 -0.000000 0.000000 -0.000000 6 C 0.004904 0.000007 0.000002 0.000000 -0.000000 -0.000000 7 C 0.000307 -0.000167 -0.000005 -0.000003 0.000000 -0.000000 8 C 0.006208 0.004870 -0.000872 -0.000255 0.000005 0.000031 9 H -0.000168 0.000030 0.004418 0.000281 -0.000028 -0.000030 10 H 0.000018 0.000003 -0.000001 -0.000000 -0.000000 -0.000000 11 H -0.000179 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.005788 -0.000006 0.000000 -0.000000 0.000000 0.000000 13 H 0.607745 0.005585 0.000010 -0.000000 -0.000000 0.000000 14 H 0.005585 0.603866 0.004783 -0.000153 0.000003 0.000000 15 C 0.000010 0.004783 4.648236 0.514096 -0.013255 -0.033970 16 C -0.000000 -0.000153 0.514096 5.007366 0.513630 -0.034812 17 C -0.000000 0.000003 -0.013255 0.513630 4.874410 0.547439 18 C 0.000000 0.000000 -0.033970 -0.034812 0.547439 4.859664 19 C 0.000000 0.000003 -0.015720 -0.047730 -0.025526 0.544109 20 C -0.000004 0.000017 0.533612 -0.047989 -0.045916 -0.035320 21 H 0.000010 -0.000038 -0.039837 0.006139 0.000298 0.004666 22 H -0.000000 -0.000000 0.003428 0.000873 0.004544 -0.043446 23 H 0.000000 0.000000 0.000599 0.004812 -0.043284 0.358804 24 H -0.000000 -0.000000 0.003584 -0.039588 0.357597 -0.043359 25 H -0.000000 -0.000021 -0.047915 0.354890 -0.045415 0.004904 26 H -0.000021 -0.010108 -0.047743 -0.007706 0.000171 0.000007 19 20 21 22 23 24 1 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 2 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 3 C -0.000005 -0.000872 0.004418 -0.000001 0.000000 0.000000 4 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 6 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 7 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 8 C -0.000245 -0.006134 0.003231 0.000002 0.000000 -0.000000 9 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 10 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 14 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 15 C -0.015720 0.533612 -0.039837 0.003428 0.000599 0.003584 16 C -0.047730 -0.047989 0.006139 0.000873 0.004812 -0.039588 17 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357597 18 C 0.544109 -0.035320 0.004666 -0.043446 0.358804 -0.043359 19 C 4.882083 0.515015 -0.044995 0.357150 -0.043269 0.004623 20 C 0.515015 4.995483 0.355239 -0.038780 0.004836 0.000734 21 H -0.044995 0.355239 0.578907 -0.005383 -0.000169 0.000016 22 H 0.357150 -0.038780 -0.005383 0.596554 -0.005520 -0.000189 23 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 24 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598365 25 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 26 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 25 26 1 C -0.008259 0.349684 2 C 0.000335 -0.035663 3 C 0.000010 0.004783 4 C -0.000000 -0.000153 5 C -0.000000 0.000003 6 C 0.000000 0.000000 7 C 0.000000 0.000003 8 C -0.000004 0.000017 9 H 0.000010 -0.000038 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000021 14 H -0.000021 -0.010108 15 C -0.047915 -0.047743 16 C 0.354890 -0.007706 17 C -0.045415 0.000171 18 C 0.004904 0.000007 19 C 0.000307 -0.000167 20 C 0.006208 0.004870 21 H -0.000168 0.000030 22 H 0.000018 0.000003 23 H -0.000179 -0.000000 24 H -0.005788 -0.000006 25 H 0.607745 0.005585 26 H 0.005585 0.603866 Mulliken charges: 1 1 C -0.189746 2 C -0.189746 3 C 0.147349 4 C -0.184002 5 C -0.130503 6 C -0.129162 7 C -0.132904 8 C -0.177267 9 H 0.146025 10 H 0.130935 11 H 0.129239 12 H 0.129721 13 H 0.127735 14 H 0.132581 15 C 0.147349 16 C -0.184002 17 C -0.130503 18 C -0.129162 19 C -0.132904 20 C -0.177267 21 H 0.146025 22 H 0.130935 23 H 0.129239 24 H 0.129721 25 H 0.127735 26 H 0.132581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057165 2 C -0.057165 3 C 0.147349 4 C -0.056267 5 C -0.000782 6 C 0.000076 7 C -0.001970 8 C -0.031242 15 C 0.147349 16 C -0.056267 17 C -0.000782 18 C 0.000076 19 C -0.001970 20 C -0.031242 APT charges: 1 1 C 0.036133 2 C 0.036133 3 C 0.055837 4 C -0.028685 5 C -0.003126 6 C -0.046751 7 C -0.003273 8 C -0.078592 9 H 0.036267 10 H 0.012466 11 H 0.012590 12 H 0.005690 13 H 0.022806 14 H -0.021360 15 C 0.055837 16 C -0.028685 17 C -0.003126 18 C -0.046751 19 C -0.003273 20 C -0.078592 21 H 0.036267 22 H 0.012466 23 H 0.012590 24 H 0.005690 25 H 0.022806 26 H -0.021360 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014773 2 C 0.014773 3 C 0.055837 4 C -0.005879 5 C 0.002564 6 C -0.034161 7 C 0.009193 8 C -0.042326 15 C 0.055837 16 C -0.005879 17 C 0.002564 18 C -0.034161 19 C 0.009193 20 C -0.042326 Electronic spatial extent (au): = 3266.7454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.1962 Tot= 0.1962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0050 YY= -73.7290 ZZ= -74.5732 XY= 4.2126 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9026 YY= 3.3734 ZZ= 2.5292 XY= 4.2126 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.1964 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7319 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.2800 XYZ= -11.8003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.9808 YYYY= -3243.2322 ZZZZ= -748.5964 XXXY= -38.5152 XXXZ= 0.0000 YYYX= 70.6367 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -638.0345 XXZZ= -174.7197 YYZZ= -655.2703 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -20.6198 N-N= 7.612425294056D+02 E-N=-2.773872056255D+03 KE= 5.353531905211D+02 Symmetry A KE= 2.677665481434D+02 Symmetry B KE= 2.675866423778D+02 Exact polarizability: 78.775 26.997 221.200 -0.000 0.000 143.113 Approx polarizability: 132.464 54.189 326.735 -0.000 0.000 248.545 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8522 -2.1310 -1.4976 0.0005 0.0007 0.0010 Low frequencies --- 33.3355 34.6564 80.0521 Diagonal vibrational polarizability: 6.7726875 4.1121773 1.8901990 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 A Frequencies -- 33.3350 34.6529 80.0521 Red. masses -- 4.3727 3.8458 4.2232 Frc consts -- 0.0029 0.0027 0.0159 IR Inten -- 0.0015 0.0240 0.0363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.07 -0.13 0.00 0.01 -0.04 0.00 0.07 2 6 0.00 0.00 0.07 -0.13 0.00 -0.01 0.04 -0.00 0.07 3 6 0.01 0.04 0.04 -0.05 0.01 -0.01 0.05 0.02 0.05 4 6 -0.09 0.08 -0.08 0.11 -0.07 0.04 0.12 -0.02 0.06 5 6 -0.08 0.13 -0.13 0.18 -0.08 0.05 0.04 0.04 -0.00 6 6 0.03 0.15 -0.06 0.09 -0.01 0.01 -0.11 0.14 -0.08 7 6 0.12 0.11 0.06 -0.07 0.08 -0.04 -0.16 0.17 -0.08 8 6 0.12 0.05 0.11 -0.14 0.08 -0.05 -0.07 0.10 -0.01 9 1 0.19 0.03 0.20 -0.26 0.15 -0.09 -0.11 0.12 -0.02 10 1 0.21 0.12 0.11 -0.14 0.14 -0.07 -0.27 0.24 -0.13 11 1 0.03 0.19 -0.10 0.15 -0.01 0.02 -0.19 0.20 -0.13 12 1 -0.16 0.16 -0.22 0.31 -0.15 0.09 0.09 0.01 0.00 13 1 -0.17 0.07 -0.13 0.18 -0.13 0.07 0.23 -0.09 0.11 14 1 0.00 -0.02 0.07 -0.18 -0.00 -0.02 0.07 -0.01 0.06 15 6 -0.01 -0.04 0.04 -0.05 0.01 0.01 -0.05 -0.02 0.05 16 6 0.09 -0.08 -0.08 0.11 -0.07 -0.04 -0.12 0.02 0.06 17 6 0.08 -0.13 -0.13 0.18 -0.08 -0.05 -0.04 -0.04 -0.00 18 6 -0.03 -0.15 -0.06 0.09 -0.01 -0.01 0.11 -0.14 -0.08 19 6 -0.12 -0.11 0.06 -0.07 0.08 0.04 0.16 -0.17 -0.08 20 6 -0.12 -0.05 0.11 -0.14 0.08 0.05 0.07 -0.10 -0.01 21 1 -0.19 -0.03 0.20 -0.26 0.15 0.09 0.11 -0.12 -0.02 22 1 -0.21 -0.12 0.11 -0.14 0.14 0.07 0.27 -0.24 -0.13 23 1 -0.03 -0.19 -0.10 0.15 -0.01 -0.02 0.19 -0.20 -0.13 24 1 0.16 -0.16 -0.22 0.31 -0.15 -0.09 -0.09 -0.01 0.00 25 1 0.17 -0.07 -0.13 0.18 -0.13 -0.07 -0.23 0.09 0.11 26 1 -0.00 0.02 0.07 -0.18 -0.00 0.02 -0.07 0.01 0.06 4 5 6 B A B Frequencies -- 160.4924 163.5665 249.3297 Red. masses -- 4.3991 4.5632 3.0299 Frc consts -- 0.0668 0.0719 0.1110 IR Inten -- 0.5145 0.0264 1.6799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.09 -0.15 0.00 -0.01 0.17 -0.04 -0.05 2 6 -0.05 -0.04 0.09 0.15 -0.00 -0.01 0.17 -0.04 0.05 3 6 0.05 -0.10 0.16 0.20 -0.02 0.00 -0.09 -0.03 0.05 4 6 0.07 -0.11 0.09 0.11 0.03 0.04 -0.11 -0.03 -0.01 5 6 -0.00 0.00 -0.02 -0.07 0.05 0.03 0.01 -0.02 -0.03 6 6 -0.09 0.13 -0.05 -0.12 -0.02 -0.01 0.09 0.01 0.03 7 6 -0.03 0.11 0.06 0.03 -0.11 -0.02 -0.00 0.07 0.05 8 6 0.06 -0.01 0.18 0.19 -0.09 -0.02 -0.11 0.04 0.06 9 1 0.08 -0.01 0.27 0.26 -0.14 -0.05 -0.13 0.06 0.12 10 1 -0.06 0.19 0.05 0.00 -0.17 -0.05 0.03 0.11 0.08 11 1 -0.19 0.23 -0.16 -0.27 -0.00 -0.03 0.21 -0.00 0.05 12 1 -0.01 -0.01 -0.10 -0.18 0.11 0.05 0.04 -0.05 -0.08 13 1 0.10 -0.19 0.09 0.14 0.10 0.07 -0.14 -0.07 -0.04 14 1 -0.16 0.07 0.13 0.25 -0.00 -0.01 0.51 0.00 0.09 15 6 0.05 -0.10 -0.16 -0.20 0.02 0.00 -0.09 -0.03 -0.05 16 6 0.07 -0.11 -0.09 -0.11 -0.03 0.04 -0.11 -0.03 0.01 17 6 -0.00 0.00 0.02 0.07 -0.05 0.03 0.01 -0.02 0.03 18 6 -0.09 0.13 0.05 0.12 0.02 -0.01 0.09 0.01 -0.03 19 6 -0.03 0.11 -0.06 -0.03 0.11 -0.02 -0.00 0.07 -0.05 20 6 0.06 -0.01 -0.18 -0.19 0.09 -0.02 -0.11 0.04 -0.06 21 1 0.08 -0.01 -0.27 -0.26 0.14 -0.05 -0.13 0.06 -0.12 22 1 -0.06 0.19 -0.05 -0.00 0.17 -0.05 0.03 0.11 -0.08 23 1 -0.19 0.23 0.16 0.27 0.00 -0.03 0.21 -0.00 -0.05 24 1 -0.01 -0.01 0.10 0.18 -0.11 0.05 0.04 -0.05 0.08 25 1 0.10 -0.19 -0.09 -0.14 -0.10 0.07 -0.14 -0.07 0.04 26 1 -0.16 0.07 -0.13 -0.25 0.00 -0.01 0.51 0.00 -0.09 7 8 9 A A B Frequencies -- 267.0194 410.1379 414.3424 Red. masses -- 4.6612 3.8840 2.9930 Frc consts -- 0.1958 0.3849 0.3027 IR Inten -- 0.2927 0.0141 0.2451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.19 -0.02 -0.13 0.00 -0.00 0.01 2 6 0.07 0.01 0.00 -0.19 0.02 -0.13 0.00 -0.00 -0.01 3 6 0.03 0.15 -0.08 -0.08 0.07 -0.09 -0.01 -0.00 -0.00 4 6 -0.04 0.22 -0.01 0.08 0.02 0.06 0.12 -0.06 0.07 5 6 -0.01 0.12 0.11 0.03 0.02 0.08 -0.12 0.06 -0.06 6 6 0.06 0.00 0.13 -0.11 0.10 0.01 -0.00 0.01 -0.00 7 6 -0.02 0.03 -0.03 0.08 -0.00 0.04 0.12 -0.06 0.07 8 6 -0.03 0.13 -0.13 0.08 0.03 0.00 -0.12 0.06 -0.06 9 1 -0.05 0.13 -0.22 0.15 -0.01 0.05 -0.26 0.13 -0.13 10 1 -0.03 -0.06 -0.06 0.15 -0.10 0.07 0.26 -0.12 0.15 11 1 0.14 -0.10 0.23 -0.24 0.14 -0.04 -0.01 0.01 -0.01 12 1 -0.00 0.13 0.19 0.09 -0.01 0.12 -0.25 0.12 -0.13 13 1 -0.04 0.33 0.01 0.21 0.03 0.14 0.27 -0.14 0.14 14 1 0.12 -0.06 -0.03 -0.35 0.01 -0.14 0.03 -0.01 -0.01 15 6 -0.03 -0.15 -0.08 0.08 -0.07 -0.09 -0.01 -0.00 0.00 16 6 0.04 -0.22 -0.01 -0.08 -0.02 0.06 0.12 -0.06 -0.07 17 6 0.01 -0.12 0.11 -0.03 -0.02 0.08 -0.12 0.06 0.06 18 6 -0.06 -0.00 0.13 0.11 -0.10 0.01 -0.00 0.01 0.00 19 6 0.02 -0.03 -0.03 -0.08 0.00 0.04 0.12 -0.06 -0.07 20 6 0.03 -0.13 -0.13 -0.08 -0.03 0.00 -0.12 0.06 0.06 21 1 0.05 -0.13 -0.22 -0.15 0.01 0.05 -0.26 0.13 0.13 22 1 0.03 0.06 -0.06 -0.15 0.10 0.07 0.26 -0.12 -0.15 23 1 -0.14 0.10 0.23 0.24 -0.14 -0.04 -0.01 0.01 0.01 24 1 0.00 -0.13 0.19 -0.09 0.01 0.12 -0.25 0.12 0.13 25 1 0.04 -0.33 0.01 -0.21 -0.03 0.14 0.27 -0.14 -0.14 26 1 -0.12 0.06 -0.03 0.35 -0.01 -0.14 0.03 -0.01 0.01 10 11 12 A B B Frequencies -- 419.7543 462.1354 513.9284 Red. masses -- 3.0182 3.0468 4.5946 Frc consts -- 0.3133 0.3834 0.7150 IR Inten -- 0.0453 5.6164 10.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 -0.11 -0.03 0.01 0.23 -0.07 2 6 -0.01 0.00 -0.01 -0.01 -0.11 0.03 0.01 0.23 0.07 3 6 0.00 0.00 -0.01 0.17 -0.07 0.05 0.06 0.03 0.15 4 6 -0.11 0.06 -0.06 -0.02 0.03 -0.00 0.03 -0.01 -0.04 5 6 0.12 -0.06 0.07 -0.09 0.05 -0.01 0.01 0.02 -0.12 6 6 -0.01 0.00 -0.00 0.10 -0.03 0.10 0.07 -0.14 -0.11 7 6 -0.11 0.05 -0.06 -0.06 0.05 -0.03 -0.06 -0.06 -0.03 8 6 0.14 -0.06 0.07 -0.01 0.05 -0.04 -0.07 -0.09 0.03 9 1 0.28 -0.14 0.15 -0.14 0.12 -0.10 -0.13 -0.07 -0.11 10 1 -0.24 0.10 -0.13 -0.19 0.08 -0.11 -0.11 0.10 -0.03 11 1 -0.03 0.01 -0.01 0.20 -0.08 0.15 0.09 -0.14 -0.10 12 1 0.26 -0.13 0.15 -0.21 0.11 -0.07 -0.12 0.08 -0.11 13 1 -0.25 0.13 -0.13 -0.13 0.13 -0.05 -0.10 -0.10 -0.14 14 1 -0.03 0.01 -0.01 -0.37 -0.07 0.03 -0.07 0.38 0.14 15 6 -0.00 -0.00 -0.01 0.17 -0.07 -0.05 0.06 0.03 -0.15 16 6 0.11 -0.06 -0.06 -0.02 0.03 0.00 0.03 -0.01 0.04 17 6 -0.12 0.06 0.07 -0.09 0.05 0.01 0.01 0.02 0.12 18 6 0.01 -0.00 -0.00 0.10 -0.03 -0.10 0.07 -0.14 0.11 19 6 0.11 -0.05 -0.06 -0.06 0.05 0.03 -0.06 -0.06 0.03 20 6 -0.14 0.06 0.07 -0.01 0.05 0.04 -0.07 -0.09 -0.03 21 1 -0.28 0.14 0.15 -0.14 0.12 0.10 -0.13 -0.07 0.11 22 1 0.24 -0.10 -0.13 -0.19 0.08 0.11 -0.11 0.10 0.03 23 1 0.03 -0.01 -0.01 0.20 -0.08 -0.15 0.09 -0.14 0.10 24 1 -0.26 0.13 0.15 -0.21 0.11 0.07 -0.12 0.08 0.11 25 1 0.25 -0.13 -0.13 -0.13 0.13 0.05 -0.10 -0.10 0.14 26 1 0.03 -0.01 -0.01 -0.37 -0.07 -0.03 -0.07 0.38 -0.14 13 14 15 A A B Frequencies -- 527.8352 577.0955 633.7584 Red. masses -- 5.6942 3.1468 6.3635 Frc consts -- 0.9347 0.6175 1.5059 IR Inten -- 1.0205 2.2227 0.5217 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.29 0.20 -0.00 0.00 0.01 0.01 -0.03 2 6 -0.09 -0.00 0.29 -0.20 0.00 0.00 0.01 0.01 0.03 3 6 -0.05 0.17 0.03 0.13 -0.03 0.05 0.06 0.08 -0.03 4 6 0.09 0.09 -0.10 0.07 0.01 -0.01 0.10 -0.01 -0.21 5 6 0.08 -0.00 -0.05 -0.07 0.03 -0.03 -0.07 -0.21 -0.04 6 6 -0.06 -0.11 -0.14 0.08 -0.06 0.05 -0.07 -0.08 0.03 7 6 -0.00 -0.13 0.00 -0.07 0.02 -0.03 -0.11 0.01 0.23 8 6 -0.01 -0.03 -0.03 0.06 0.00 -0.00 0.07 0.20 0.05 9 1 0.11 -0.12 -0.17 -0.08 0.07 -0.12 0.11 0.15 -0.08 10 1 0.09 -0.12 0.07 -0.27 0.09 -0.14 -0.12 -0.08 0.21 11 1 -0.10 -0.11 -0.14 0.08 -0.06 0.05 0.11 0.09 -0.13 12 1 0.11 0.01 0.15 -0.27 0.14 -0.09 -0.10 -0.17 0.10 13 1 0.14 -0.03 -0.09 -0.08 0.09 -0.08 0.13 0.07 -0.18 14 1 -0.16 -0.16 0.21 -0.38 0.03 0.00 0.06 0.02 0.03 15 6 0.05 -0.17 0.03 -0.13 0.03 0.05 0.06 0.08 0.03 16 6 -0.09 -0.09 -0.10 -0.07 -0.01 -0.01 0.10 -0.01 0.21 17 6 -0.08 0.00 -0.05 0.07 -0.03 -0.03 -0.07 -0.21 0.04 18 6 0.06 0.11 -0.14 -0.08 0.06 0.05 -0.07 -0.08 -0.03 19 6 0.00 0.13 0.00 0.07 -0.02 -0.03 -0.11 0.01 -0.23 20 6 0.01 0.03 -0.03 -0.06 -0.00 -0.00 0.07 0.20 -0.05 21 1 -0.11 0.12 -0.17 0.08 -0.07 -0.12 0.11 0.15 0.08 22 1 -0.09 0.12 0.07 0.27 -0.09 -0.14 -0.12 -0.08 -0.21 23 1 0.10 0.11 -0.14 -0.08 0.06 0.05 0.11 0.09 0.13 24 1 -0.11 -0.01 0.15 0.27 -0.14 -0.09 -0.10 -0.17 -0.10 25 1 -0.14 0.03 -0.09 0.08 -0.09 -0.08 0.13 0.07 0.18 26 1 0.16 0.16 0.21 0.38 -0.03 0.00 0.06 0.02 -0.03 16 17 18 A B A Frequencies -- 634.8416 699.1148 712.5022 Red. masses -- 6.3159 3.7630 1.7905 Frc consts -- 1.4997 1.0836 0.5356 IR Inten -- 0.0031 5.3113 9.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.04 -0.10 -0.11 -0.02 -0.00 -0.00 2 6 -0.04 0.01 0.02 0.04 -0.10 0.11 0.02 0.00 -0.00 3 6 -0.05 -0.04 0.07 0.07 0.00 0.08 -0.07 0.04 -0.03 4 6 -0.07 0.04 0.20 -0.07 0.10 -0.06 0.05 -0.02 0.02 5 6 0.10 0.24 0.03 0.14 0.01 0.04 -0.08 0.04 -0.05 6 6 0.07 0.04 -0.06 -0.10 0.01 -0.09 0.04 -0.03 0.02 7 6 0.09 -0.03 -0.22 0.08 -0.07 0.07 -0.08 0.04 -0.04 8 6 -0.07 -0.21 -0.03 -0.12 0.03 -0.04 0.04 -0.03 0.03 9 1 -0.12 -0.17 0.04 -0.15 0.04 -0.12 0.27 -0.15 0.16 10 1 0.09 0.10 -0.19 0.19 -0.07 0.14 0.11 -0.05 0.07 11 1 -0.13 -0.13 0.10 -0.17 0.02 -0.10 0.33 -0.17 0.17 12 1 0.09 0.23 -0.08 0.19 -0.00 0.15 0.12 -0.05 0.07 13 1 -0.13 -0.06 0.14 -0.14 0.09 -0.11 0.30 -0.15 0.15 14 1 -0.08 0.02 0.02 -0.36 -0.02 0.12 0.01 -0.01 -0.01 15 6 0.05 0.04 0.07 0.07 0.00 -0.08 0.07 -0.04 -0.03 16 6 0.07 -0.04 0.20 -0.07 0.10 0.06 -0.05 0.02 0.02 17 6 -0.10 -0.24 0.03 0.14 0.01 -0.04 0.08 -0.04 -0.05 18 6 -0.07 -0.04 -0.06 -0.10 0.01 0.09 -0.04 0.03 0.02 19 6 -0.09 0.03 -0.22 0.08 -0.07 -0.07 0.08 -0.04 -0.04 20 6 0.07 0.21 -0.03 -0.12 0.03 0.04 -0.04 0.03 0.03 21 1 0.12 0.17 0.04 -0.15 0.04 0.12 -0.27 0.15 0.16 22 1 -0.09 -0.10 -0.19 0.19 -0.07 -0.14 -0.11 0.05 0.07 23 1 0.13 0.13 0.10 -0.17 0.02 0.10 -0.33 0.17 0.17 24 1 -0.09 -0.23 -0.08 0.19 -0.00 -0.15 -0.12 0.05 0.07 25 1 0.13 0.06 0.14 -0.14 0.09 0.11 -0.30 0.15 0.15 26 1 0.08 -0.02 0.02 -0.36 -0.02 -0.12 -0.01 0.01 -0.01 19 20 21 B B A Frequencies -- 714.7409 749.2687 768.1475 Red. masses -- 1.5128 2.1103 3.5303 Frc consts -- 0.4553 0.6980 1.2273 IR Inten -- 46.1120 9.9088 1.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.05 -0.09 -0.10 -0.07 0.06 0.03 0.14 2 6 0.01 -0.06 0.05 -0.09 -0.10 0.07 -0.06 -0.03 0.14 3 6 -0.03 0.04 0.01 -0.03 0.04 0.01 0.07 -0.07 -0.01 4 6 0.03 0.03 -0.01 0.07 0.06 -0.01 -0.09 -0.06 0.00 5 6 -0.03 0.06 -0.03 0.04 0.08 0.00 -0.07 -0.09 0.03 6 6 0.00 -0.03 -0.02 0.03 -0.06 -0.01 -0.05 0.10 0.05 7 6 -0.06 0.01 -0.01 -0.02 -0.03 0.02 0.08 0.02 -0.13 8 6 -0.01 -0.01 0.02 0.02 -0.02 0.03 0.04 0.05 -0.12 9 1 0.24 -0.14 0.12 -0.05 0.01 -0.06 0.08 0.04 -0.02 10 1 0.19 -0.08 0.13 -0.17 0.10 -0.06 0.25 -0.25 -0.07 11 1 0.29 -0.19 0.15 -0.19 0.01 -0.09 0.20 -0.06 0.21 12 1 0.20 -0.04 0.15 -0.18 0.20 -0.00 0.22 -0.26 0.01 13 1 0.27 -0.11 0.11 -0.04 0.10 -0.07 0.05 -0.05 0.09 14 1 -0.13 -0.04 0.04 0.49 -0.12 0.09 -0.11 -0.08 0.12 15 6 -0.03 0.04 -0.01 -0.03 0.04 -0.01 -0.07 0.07 -0.01 16 6 0.03 0.03 0.01 0.07 0.06 0.01 0.09 0.06 0.00 17 6 -0.03 0.06 0.03 0.04 0.08 -0.00 0.07 0.09 0.03 18 6 0.00 -0.03 0.02 0.03 -0.06 0.01 0.05 -0.10 0.05 19 6 -0.06 0.01 0.01 -0.02 -0.03 -0.02 -0.08 -0.02 -0.13 20 6 -0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.04 -0.05 -0.12 21 1 0.24 -0.14 -0.12 -0.05 0.01 0.06 -0.08 -0.04 -0.02 22 1 0.19 -0.08 -0.13 -0.17 0.10 0.06 -0.25 0.25 -0.07 23 1 0.29 -0.19 -0.15 -0.19 0.01 0.09 -0.20 0.06 0.21 24 1 0.20 -0.04 -0.15 -0.18 0.20 0.00 -0.22 0.26 0.01 25 1 0.27 -0.11 -0.11 -0.04 0.10 0.07 -0.05 0.05 0.09 26 1 -0.13 -0.04 -0.04 0.49 -0.12 -0.09 0.11 0.08 0.12 22 23 24 A B B Frequencies -- 787.3646 807.2439 859.3365 Red. masses -- 2.3449 1.8528 1.2506 Frc consts -- 0.8565 0.7114 0.5441 IR Inten -- 4.6562 49.2118 0.9605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 -0.10 0.03 -0.06 -0.00 -0.00 -0.01 2 6 -0.03 0.01 -0.08 -0.10 0.03 0.06 -0.00 -0.00 0.01 3 6 0.13 -0.05 0.08 0.08 -0.04 0.04 0.00 -0.00 0.00 4 6 -0.03 0.06 -0.03 -0.03 -0.01 -0.01 -0.05 0.02 -0.02 5 6 0.03 0.05 -0.01 -0.03 -0.03 0.01 -0.04 0.02 -0.02 6 6 -0.07 0.00 -0.07 -0.05 0.04 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 0.05 0.02 0.01 -0.06 0.04 -0.02 0.02 8 6 -0.08 0.01 0.01 0.01 0.03 -0.05 0.04 -0.02 0.02 9 1 0.00 -0.04 0.03 0.03 0.02 -0.04 -0.27 0.14 -0.16 10 1 0.27 -0.09 0.24 0.20 -0.16 0.02 -0.28 0.14 -0.16 11 1 0.31 -0.18 0.13 0.21 -0.10 0.15 -0.01 0.01 -0.00 12 1 0.30 -0.07 0.20 0.16 -0.13 0.06 0.28 -0.14 0.14 13 1 0.01 0.01 -0.02 -0.03 0.02 -0.01 0.30 -0.14 0.15 14 1 -0.08 0.10 -0.04 0.49 0.10 0.12 0.02 0.01 0.02 15 6 -0.13 0.05 0.08 0.08 -0.04 -0.04 0.00 -0.00 -0.00 16 6 0.03 -0.06 -0.03 -0.03 -0.01 0.01 -0.05 0.02 0.02 17 6 -0.03 -0.05 -0.01 -0.03 -0.03 -0.01 -0.04 0.02 0.02 18 6 0.07 -0.00 -0.07 -0.05 0.04 -0.00 0.00 0.00 -0.00 19 6 0.03 0.01 0.05 0.02 0.01 0.06 0.04 -0.02 -0.02 20 6 0.08 -0.01 0.01 0.01 0.03 0.05 0.04 -0.02 -0.02 21 1 -0.00 0.04 0.03 0.03 0.02 0.04 -0.27 0.14 0.16 22 1 -0.27 0.09 0.24 0.20 -0.16 -0.02 -0.28 0.14 0.16 23 1 -0.31 0.18 0.13 0.21 -0.10 -0.15 -0.01 0.01 0.00 24 1 -0.30 0.07 0.20 0.16 -0.13 -0.06 0.28 -0.14 -0.14 25 1 -0.01 -0.01 -0.02 -0.03 0.02 0.01 0.30 -0.14 -0.15 26 1 0.08 -0.10 -0.04 0.49 0.10 -0.12 0.02 0.01 -0.02 25 26 27 A B A Frequencies -- 862.1228 878.5777 931.9096 Red. masses -- 1.2503 2.6643 1.4018 Frc consts -- 0.5475 1.2117 0.7173 IR Inten -- 0.0213 5.9857 0.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.01 0.19 -0.01 -0.00 0.01 2 6 0.00 0.00 -0.00 -0.02 0.01 -0.19 0.01 0.00 0.01 3 6 0.00 -0.00 0.00 0.07 -0.05 -0.00 -0.04 0.02 -0.02 4 6 -0.05 0.02 -0.02 0.02 0.02 0.01 0.06 -0.03 0.03 5 6 -0.04 0.02 -0.02 0.03 0.07 -0.01 -0.01 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.04 0.00 -0.06 -0.06 0.03 -0.03 7 6 0.04 -0.02 0.03 -0.05 -0.00 0.09 0.01 -0.01 0.00 8 6 0.04 -0.02 0.02 -0.03 -0.04 0.07 0.05 -0.03 0.03 9 1 -0.27 0.14 -0.15 -0.23 0.06 -0.02 -0.27 0.14 -0.16 10 1 -0.29 0.15 -0.15 0.04 0.08 0.18 -0.07 0.03 -0.04 11 1 -0.02 0.01 -0.01 0.30 -0.14 0.09 0.35 -0.17 0.19 12 1 0.28 -0.13 0.14 0.15 0.03 0.11 0.04 -0.02 0.02 13 1 0.30 -0.14 0.15 -0.17 0.10 -0.09 -0.33 0.16 -0.17 14 1 -0.02 0.01 -0.00 0.19 -0.18 -0.26 0.08 -0.03 -0.00 15 6 -0.00 0.00 0.00 0.07 -0.05 0.00 0.04 -0.02 -0.02 16 6 0.05 -0.02 -0.02 0.02 0.02 -0.01 -0.06 0.03 0.03 17 6 0.04 -0.02 -0.02 0.03 0.07 0.01 0.01 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.04 0.00 0.06 0.06 -0.03 -0.03 19 6 -0.04 0.02 0.03 -0.05 -0.00 -0.09 -0.01 0.01 0.00 20 6 -0.04 0.02 0.02 -0.03 -0.04 -0.07 -0.05 0.03 0.03 21 1 0.27 -0.14 -0.15 -0.23 0.06 0.02 0.27 -0.14 -0.16 22 1 0.29 -0.15 -0.15 0.04 0.08 -0.18 0.07 -0.03 -0.04 23 1 0.02 -0.01 -0.01 0.30 -0.14 -0.09 -0.35 0.17 0.19 24 1 -0.28 0.13 0.14 0.15 0.03 -0.11 -0.04 0.02 0.02 25 1 -0.30 0.14 0.15 -0.17 0.10 0.09 0.33 -0.16 -0.17 26 1 0.02 -0.01 -0.00 0.19 -0.18 0.26 -0.08 0.03 -0.00 28 29 30 B B A Frequencies -- 942.1409 969.8769 971.4544 Red. masses -- 1.6254 1.3476 1.3439 Frc consts -- 0.8500 0.7469 0.7472 IR Inten -- 20.1047 1.6911 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 -0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 -0.02 0.06 -0.00 0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.07 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.06 -0.03 0.03 0.04 -0.02 0.02 0.05 -0.02 0.02 5 6 -0.01 -0.01 0.00 -0.06 0.03 -0.03 -0.06 0.03 -0.03 6 6 -0.06 0.03 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 7 6 0.03 -0.01 -0.02 0.05 -0.02 0.02 0.04 -0.02 0.02 8 6 0.06 -0.02 0.01 -0.05 0.03 -0.03 -0.05 0.03 -0.03 9 1 -0.24 0.13 -0.16 0.29 -0.15 0.17 0.29 -0.15 0.16 10 1 -0.09 0.02 -0.09 -0.25 0.12 -0.14 -0.22 0.11 -0.12 11 1 0.33 -0.17 0.19 -0.07 0.03 -0.04 -0.10 0.05 -0.05 12 1 -0.01 -0.01 -0.01 0.31 -0.15 0.17 0.32 -0.16 0.17 13 1 -0.32 0.14 -0.17 -0.26 0.12 -0.13 -0.26 0.13 -0.13 14 1 -0.14 0.03 0.07 0.01 -0.00 -0.01 0.05 -0.00 0.00 15 6 -0.07 0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.06 -0.03 -0.03 0.04 -0.02 -0.02 -0.05 0.02 0.02 17 6 -0.01 -0.01 -0.00 -0.06 0.03 0.03 0.06 -0.03 -0.03 18 6 -0.06 0.03 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 19 6 0.03 -0.01 0.02 0.05 -0.02 -0.02 -0.04 0.02 0.02 20 6 0.06 -0.02 -0.01 -0.05 0.03 0.03 0.05 -0.03 -0.03 21 1 -0.24 0.13 0.16 0.29 -0.15 -0.17 -0.29 0.15 0.16 22 1 -0.09 0.02 0.09 -0.25 0.12 0.14 0.22 -0.11 -0.12 23 1 0.33 -0.17 -0.19 -0.07 0.03 0.04 0.10 -0.05 -0.05 24 1 -0.01 -0.01 0.01 0.31 -0.15 -0.17 -0.32 0.16 0.17 25 1 -0.32 0.14 0.17 -0.26 0.12 0.13 0.26 -0.13 -0.13 26 1 -0.14 0.03 -0.07 0.01 -0.00 0.01 -0.05 0.00 0.00 31 32 33 A B A Frequencies -- 991.8906 995.3868 1000.0507 Red. masses -- 1.2553 1.2536 1.2649 Frc consts -- 0.7277 0.7318 0.7453 IR Inten -- 0.4911 2.7680 0.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.00 0.01 -0.00 -0.01 0.08 -0.01 -0.00 2 6 -0.07 0.01 -0.00 0.01 -0.00 0.01 -0.08 0.01 -0.00 3 6 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 4 6 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 5 6 -0.02 0.02 -0.01 -0.04 0.02 -0.02 0.03 -0.01 0.01 6 6 0.03 -0.02 0.02 0.04 -0.02 0.03 -0.03 0.02 -0.01 7 6 -0.04 0.02 -0.02 -0.05 0.02 -0.03 0.03 -0.02 0.01 8 6 0.02 -0.01 0.02 0.03 -0.02 0.01 -0.02 0.01 -0.01 9 1 -0.17 0.09 -0.09 -0.21 0.11 -0.13 0.15 -0.08 0.10 10 1 0.24 -0.13 0.14 0.31 -0.16 0.17 -0.21 0.11 -0.12 11 1 -0.21 0.10 -0.11 -0.28 0.14 -0.14 0.18 -0.09 0.10 12 1 0.17 -0.08 0.09 0.27 -0.13 0.13 -0.19 0.09 -0.09 13 1 -0.06 0.04 -0.03 -0.17 0.08 -0.09 0.15 -0.05 0.07 14 1 0.48 -0.01 0.02 -0.03 0.00 0.01 0.49 -0.00 0.03 15 6 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 16 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.01 17 6 0.02 -0.02 -0.01 -0.04 0.02 0.02 -0.03 0.01 0.01 18 6 -0.03 0.02 0.02 0.04 -0.02 -0.03 0.03 -0.02 -0.01 19 6 0.04 -0.02 -0.02 -0.05 0.02 0.03 -0.03 0.02 0.01 20 6 -0.02 0.01 0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.01 21 1 0.17 -0.09 -0.09 -0.21 0.11 0.13 -0.15 0.08 0.10 22 1 -0.24 0.13 0.14 0.31 -0.16 -0.17 0.21 -0.11 -0.12 23 1 0.21 -0.10 -0.11 -0.28 0.14 0.14 -0.18 0.09 0.10 24 1 -0.17 0.08 0.09 0.27 -0.13 -0.13 0.19 -0.09 -0.09 25 1 0.06 -0.04 -0.03 -0.17 0.08 0.09 -0.15 0.05 0.07 26 1 -0.48 0.01 0.02 -0.03 0.00 -0.01 -0.49 0.00 0.03 34 35 36 B A A Frequencies -- 1016.7994 1016.9807 1057.5917 Red. masses -- 6.1746 6.1203 2.3527 Frc consts -- 3.7612 3.7295 1.5504 IR Inten -- 0.4692 0.0469 1.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 0.02 2 6 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.02 -0.02 4 6 -0.15 -0.06 0.23 -0.15 -0.06 0.23 -0.02 -0.05 -0.01 5 6 0.03 0.05 -0.02 0.03 0.04 -0.02 0.08 0.10 -0.06 6 6 0.01 -0.18 -0.18 0.01 -0.18 -0.19 -0.00 0.08 0.08 7 6 -0.03 -0.02 0.04 -0.02 -0.01 0.04 -0.08 -0.07 0.09 8 6 0.15 0.24 -0.05 0.14 0.24 -0.05 0.03 -0.00 -0.05 9 1 0.16 0.24 -0.12 0.19 0.22 -0.10 0.11 -0.09 -0.25 10 1 -0.03 -0.05 0.02 -0.06 -0.03 0.00 -0.17 -0.32 -0.00 11 1 0.00 -0.19 -0.19 0.02 -0.20 -0.18 -0.00 0.08 0.09 12 1 0.04 0.02 -0.04 0.03 0.02 -0.05 0.17 0.03 -0.31 13 1 -0.17 -0.12 0.22 -0.16 -0.12 0.22 -0.07 -0.27 -0.09 14 1 -0.00 0.02 0.01 0.06 0.02 0.01 -0.00 -0.04 0.01 15 6 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.02 -0.02 16 6 -0.15 -0.06 -0.23 0.15 0.06 0.23 0.02 0.05 -0.01 17 6 0.03 0.05 0.02 -0.03 -0.04 -0.02 -0.08 -0.10 -0.06 18 6 0.01 -0.18 0.18 -0.01 0.18 -0.19 0.00 -0.08 0.08 19 6 -0.03 -0.02 -0.04 0.02 0.01 0.04 0.08 0.07 0.09 20 6 0.15 0.24 0.05 -0.14 -0.24 -0.05 -0.03 0.00 -0.05 21 1 0.16 0.24 0.12 -0.19 -0.22 -0.10 -0.11 0.09 -0.25 22 1 -0.03 -0.05 -0.02 0.06 0.03 0.00 0.17 0.32 -0.00 23 1 0.00 -0.19 0.19 -0.02 0.20 -0.18 0.00 -0.08 0.09 24 1 0.04 0.02 0.04 -0.03 -0.02 -0.05 -0.17 -0.03 -0.31 25 1 -0.17 -0.12 -0.22 0.16 0.12 0.22 0.07 0.27 -0.09 26 1 -0.00 0.02 -0.01 -0.06 -0.02 0.01 0.00 0.04 0.01 37 38 39 B A B Frequencies -- 1058.6716 1111.4613 1115.6786 Red. masses -- 2.1999 1.6285 1.5827 Frc consts -- 1.4527 1.1853 1.1607 IR Inten -- 3.2283 1.5850 5.8159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.01 0.01 0.02 2 6 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.01 -0.02 3 6 0.01 0.01 0.01 -0.03 -0.05 0.01 -0.02 -0.04 0.01 4 6 0.02 0.05 0.01 0.02 -0.03 -0.07 0.02 -0.03 -0.07 5 6 -0.08 -0.09 0.06 0.03 0.06 0.01 0.03 0.06 0.01 6 6 0.00 -0.08 -0.08 -0.04 -0.04 0.03 -0.04 -0.04 0.03 7 6 0.08 0.07 -0.08 0.02 0.00 -0.04 0.02 -0.00 -0.04 8 6 -0.03 0.00 0.05 0.02 0.07 0.03 0.01 0.07 0.04 9 1 -0.12 0.09 0.26 -0.09 0.17 0.29 -0.09 0.17 0.29 10 1 0.16 0.32 0.01 -0.01 -0.14 -0.10 -0.01 -0.15 -0.10 11 1 -0.00 -0.09 -0.09 -0.24 -0.25 0.23 -0.24 -0.24 0.22 12 1 -0.16 -0.01 0.31 -0.03 0.13 0.19 -0.03 0.12 0.17 13 1 0.08 0.26 0.09 -0.04 -0.25 -0.17 -0.04 -0.28 -0.17 14 1 0.00 -0.05 -0.03 0.00 0.04 0.02 -0.02 0.03 -0.01 15 6 0.01 0.01 -0.01 0.03 0.05 0.01 -0.02 -0.04 -0.01 16 6 0.02 0.05 -0.01 -0.02 0.03 -0.07 0.02 -0.03 0.07 17 6 -0.08 -0.09 -0.06 -0.03 -0.06 0.01 0.03 0.06 -0.01 18 6 0.00 -0.08 0.08 0.04 0.04 0.03 -0.04 -0.04 -0.03 19 6 0.08 0.07 0.08 -0.02 -0.00 -0.04 0.02 -0.00 0.04 20 6 -0.03 0.00 -0.05 -0.02 -0.07 0.03 0.01 0.07 -0.04 21 1 -0.12 0.09 -0.26 0.09 -0.17 0.29 -0.09 0.17 -0.29 22 1 0.16 0.32 -0.01 0.01 0.14 -0.10 -0.01 -0.15 0.10 23 1 -0.00 -0.09 0.09 0.24 0.25 0.23 -0.24 -0.24 -0.22 24 1 -0.16 -0.01 -0.31 0.03 -0.13 0.19 -0.03 0.12 -0.17 25 1 0.08 0.26 -0.09 0.04 0.25 -0.17 -0.04 -0.28 0.17 26 1 0.00 -0.05 0.03 -0.00 -0.04 0.02 -0.02 0.03 0.01 40 41 42 A B A Frequencies -- 1181.1943 1192.4071 1193.3305 Red. masses -- 2.6522 1.1014 1.1053 Frc consts -- 2.1802 0.9226 0.9274 IR Inten -- 0.0493 0.0135 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.08 0.00 -0.00 -0.00 0.00 0.01 0.01 2 6 0.01 0.07 -0.08 0.00 -0.00 0.00 -0.00 -0.01 0.01 3 6 -0.01 0.15 0.16 -0.00 -0.00 0.00 0.00 -0.01 -0.02 4 6 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 5 6 -0.02 -0.07 -0.03 -0.01 0.01 0.03 0.01 -0.00 -0.03 6 6 -0.01 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.03 0.02 7 6 0.03 -0.00 -0.06 -0.01 -0.03 -0.01 0.00 0.03 0.02 8 6 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.10 -0.05 -0.23 -0.04 0.04 0.10 0.03 -0.03 -0.08 10 1 0.00 -0.11 -0.11 -0.09 -0.31 -0.12 0.09 0.32 0.13 11 1 -0.09 -0.07 0.10 0.27 0.28 -0.26 -0.27 -0.28 0.25 12 1 0.04 -0.13 -0.21 -0.11 0.11 0.32 0.11 -0.10 -0.31 13 1 -0.08 -0.26 -0.09 -0.03 -0.12 -0.04 0.04 0.15 0.05 14 1 0.05 0.40 0.07 -0.00 -0.00 0.00 -0.01 -0.04 -0.01 15 6 0.01 -0.15 0.16 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 16 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 17 6 0.02 0.07 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.03 18 6 0.01 -0.01 0.03 0.03 0.03 0.03 0.02 0.03 0.02 19 6 -0.03 0.00 -0.06 -0.01 -0.03 0.01 -0.00 -0.03 0.02 20 6 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.10 0.05 -0.23 -0.04 0.04 -0.10 -0.03 0.03 -0.08 22 1 -0.00 0.11 -0.11 -0.09 -0.31 0.12 -0.09 -0.32 0.13 23 1 0.09 0.07 0.10 0.27 0.28 0.26 0.27 0.28 0.25 24 1 -0.04 0.13 -0.21 -0.11 0.11 -0.32 -0.11 0.10 -0.31 25 1 0.08 0.26 -0.09 -0.03 -0.12 0.04 -0.04 -0.15 0.05 26 1 -0.05 -0.40 0.07 -0.00 -0.00 -0.00 0.01 0.04 -0.01 43 44 45 B A B Frequencies -- 1215.5803 1216.9885 1237.6810 Red. masses -- 1.1342 1.1436 2.3660 Frc consts -- 0.9874 0.9979 2.1355 IR Inten -- 1.7224 0.6548 0.1124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.05 2 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.05 3 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.03 0.17 0.13 4 6 0.01 0.04 0.01 -0.01 -0.04 -0.01 -0.01 0.00 0.02 5 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.03 -0.05 0.00 6 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.02 -0.03 -0.06 8 6 -0.01 0.01 0.03 0.01 -0.02 -0.04 -0.01 0.02 0.05 9 1 -0.12 0.12 0.32 0.12 -0.12 -0.31 0.02 -0.01 -0.07 10 1 -0.09 -0.31 -0.12 0.09 0.33 0.13 -0.01 -0.16 -0.12 11 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.03 12 1 0.10 -0.10 -0.29 -0.10 0.10 0.30 0.05 -0.14 -0.22 13 1 0.09 0.33 0.12 -0.09 -0.31 -0.12 -0.09 -0.28 -0.07 14 1 -0.01 0.02 0.01 0.02 -0.04 -0.01 0.05 -0.42 -0.23 15 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.03 0.17 -0.13 16 6 0.01 0.04 -0.01 0.01 0.04 -0.01 -0.01 0.00 -0.02 17 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.03 -0.05 -0.00 18 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 19 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.02 -0.03 0.06 20 6 -0.01 0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.02 -0.05 21 1 -0.12 0.12 -0.32 -0.12 0.12 -0.31 0.02 -0.01 0.07 22 1 -0.09 -0.31 0.12 -0.09 -0.33 0.13 -0.01 -0.16 0.12 23 1 0.01 0.00 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.03 24 1 0.10 -0.10 0.29 0.10 -0.10 0.30 0.05 -0.14 0.22 25 1 0.09 0.33 -0.12 0.09 0.31 -0.12 -0.09 -0.28 0.07 26 1 -0.01 0.02 -0.01 -0.02 0.04 -0.01 0.05 -0.42 0.23 46 47 48 A B A Frequencies -- 1283.6477 1341.4139 1366.8862 Red. masses -- 1.5177 4.0645 3.2962 Frc consts -- 1.4735 4.3090 3.6286 IR Inten -- 0.0144 0.1622 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.02 0.08 -0.00 0.03 -0.02 2 6 0.01 0.01 0.02 0.01 -0.02 -0.08 0.00 -0.03 -0.02 3 6 -0.07 -0.09 0.01 -0.13 -0.10 0.18 -0.06 -0.05 0.10 4 6 0.02 0.03 -0.01 0.04 0.11 0.02 0.03 0.14 0.06 5 6 0.02 0.01 -0.03 0.04 -0.05 -0.13 0.03 -0.05 -0.10 6 6 -0.01 -0.01 0.01 -0.06 -0.06 0.06 -0.08 -0.09 0.08 7 6 0.01 0.03 0.02 0.05 0.13 0.02 0.04 0.11 0.03 8 6 0.03 -0.00 -0.05 0.04 -0.01 -0.08 0.04 -0.05 -0.11 9 1 0.06 -0.04 -0.16 0.13 -0.09 -0.32 -0.06 0.05 0.14 10 1 -0.01 -0.02 -0.00 -0.08 -0.32 -0.16 -0.02 -0.06 -0.04 11 1 0.03 0.03 -0.03 0.03 0.03 -0.03 0.13 0.13 -0.12 12 1 -0.04 0.07 0.14 -0.07 0.06 0.21 0.01 -0.02 -0.01 13 1 0.08 0.24 0.06 0.06 0.17 0.05 -0.07 -0.23 -0.08 14 1 -0.01 0.53 0.26 -0.01 0.01 -0.07 0.02 -0.45 -0.22 15 6 0.07 0.09 0.01 -0.13 -0.10 -0.18 0.06 0.05 0.10 16 6 -0.02 -0.03 -0.01 0.04 0.11 -0.02 -0.03 -0.14 0.06 17 6 -0.02 -0.01 -0.03 0.04 -0.05 0.13 -0.03 0.05 -0.10 18 6 0.01 0.01 0.01 -0.06 -0.06 -0.06 0.08 0.09 0.08 19 6 -0.01 -0.03 0.02 0.05 0.13 -0.02 -0.04 -0.11 0.03 20 6 -0.03 0.00 -0.05 0.04 -0.01 0.08 -0.04 0.05 -0.11 21 1 -0.06 0.04 -0.16 0.13 -0.09 0.32 0.06 -0.05 0.14 22 1 0.01 0.02 -0.00 -0.08 -0.32 0.16 0.02 0.06 -0.04 23 1 -0.03 -0.03 -0.03 0.03 0.03 0.03 -0.13 -0.13 -0.12 24 1 0.04 -0.07 0.14 -0.07 0.06 -0.21 -0.01 0.02 -0.01 25 1 -0.08 -0.24 0.06 0.06 0.17 -0.05 0.07 0.23 -0.08 26 1 0.01 -0.53 0.26 -0.01 0.01 0.07 -0.02 0.45 -0.22 49 50 51 B A B Frequencies -- 1368.4815 1373.0837 1459.0217 Red. masses -- 1.6028 1.2745 1.5741 Frc consts -- 1.7686 1.4157 1.9742 IR Inten -- 0.5238 1.4559 10.8646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.02 0.02 0.00 -0.08 0.10 2 6 -0.01 0.00 0.02 -0.01 0.02 0.02 0.00 -0.08 -0.10 3 6 0.01 0.01 -0.02 0.03 0.02 -0.06 -0.01 0.02 0.03 4 6 0.02 0.08 0.04 0.01 0.02 0.02 0.02 0.02 -0.02 5 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.01 0.05 6 6 -0.05 -0.05 0.05 -0.02 -0.02 0.02 -0.01 -0.01 0.00 7 6 0.00 0.02 0.02 -0.02 -0.02 0.01 0.00 -0.03 -0.04 8 6 0.02 -0.04 -0.08 0.01 -0.02 -0.04 -0.00 0.03 0.03 9 1 -0.15 0.12 0.37 -0.13 0.11 0.34 0.04 -0.01 -0.08 10 1 0.04 0.18 0.08 0.06 0.24 0.11 0.04 0.07 0.00 11 1 0.15 0.15 -0.14 0.11 0.12 -0.10 0.09 0.08 -0.09 12 1 0.06 -0.06 -0.17 0.06 -0.06 -0.18 0.06 -0.07 -0.19 13 1 -0.11 -0.36 -0.12 -0.08 -0.27 -0.10 -0.01 -0.08 -0.06 14 1 0.01 -0.03 0.00 -0.01 0.29 0.14 0.01 0.58 0.21 15 6 0.01 0.01 0.02 -0.03 -0.02 -0.06 -0.01 0.02 -0.03 16 6 0.02 0.08 -0.04 -0.01 -0.02 0.02 0.02 0.02 0.02 17 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.05 18 6 -0.05 -0.05 -0.05 0.02 0.02 0.02 -0.01 -0.01 -0.00 19 6 0.00 0.02 -0.02 0.02 0.02 0.01 0.00 -0.03 0.04 20 6 0.02 -0.04 0.08 -0.01 0.02 -0.04 -0.00 0.03 -0.03 21 1 -0.15 0.12 -0.37 0.13 -0.11 0.34 0.04 -0.01 0.08 22 1 0.04 0.18 -0.08 -0.06 -0.24 0.11 0.04 0.07 -0.00 23 1 0.15 0.15 0.14 -0.11 -0.12 -0.10 0.09 0.08 0.09 24 1 0.06 -0.06 0.17 -0.06 0.06 -0.18 0.06 -0.07 0.19 25 1 -0.11 -0.36 0.12 0.08 0.27 -0.10 -0.01 -0.08 0.06 26 1 0.01 -0.03 -0.00 0.01 -0.29 0.14 0.01 0.58 -0.21 52 53 54 A B A Frequencies -- 1491.9431 1499.9732 1542.5305 Red. masses -- 2.2148 2.0552 2.1432 Frc consts -- 2.9047 2.7244 3.0045 IR Inten -- 6.8333 10.4735 4.2897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.01 -0.05 0.02 0.00 0.02 0.02 2 6 -0.01 0.04 0.02 -0.01 -0.05 -0.02 -0.00 -0.02 0.02 3 6 0.06 0.06 -0.06 0.06 0.07 -0.06 0.01 -0.05 -0.08 4 6 -0.03 0.00 0.07 -0.02 0.03 0.07 0.04 0.08 0.01 5 6 0.01 -0.07 -0.09 -0.00 -0.07 -0.06 -0.05 -0.00 0.08 6 6 0.04 0.05 -0.03 0.04 0.04 -0.04 0.01 -0.04 -0.06 7 6 -0.01 0.07 0.08 -0.00 0.07 0.06 0.04 0.10 0.02 8 6 -0.01 -0.07 -0.04 -0.02 -0.06 -0.02 -0.04 -0.01 0.07 9 1 -0.10 0.00 0.19 -0.07 -0.03 0.11 0.07 -0.14 -0.25 10 1 -0.10 -0.22 -0.02 -0.10 -0.25 -0.05 -0.08 -0.31 -0.14 11 1 -0.25 -0.24 0.24 -0.23 -0.23 0.21 -0.03 -0.10 -0.03 12 1 -0.14 0.07 0.33 -0.10 0.02 0.22 0.07 -0.13 -0.26 13 1 -0.06 -0.07 0.05 -0.08 -0.17 -0.00 -0.08 -0.32 -0.15 14 1 -0.01 0.11 0.05 0.02 0.31 0.14 -0.01 0.09 0.07 15 6 -0.06 -0.06 -0.06 0.06 0.07 0.06 -0.01 0.05 -0.08 16 6 0.03 -0.00 0.07 -0.02 0.03 -0.07 -0.04 -0.08 0.01 17 6 -0.01 0.07 -0.09 -0.00 -0.07 0.06 0.05 0.00 0.08 18 6 -0.04 -0.05 -0.03 0.04 0.04 0.04 -0.01 0.04 -0.06 19 6 0.01 -0.07 0.08 -0.00 0.07 -0.06 -0.04 -0.10 0.02 20 6 0.01 0.07 -0.04 -0.02 -0.06 0.02 0.04 0.01 0.07 21 1 0.10 -0.00 0.19 -0.07 -0.03 -0.11 -0.07 0.14 -0.25 22 1 0.10 0.22 -0.02 -0.10 -0.25 0.05 0.08 0.31 -0.14 23 1 0.25 0.24 0.24 -0.23 -0.23 -0.21 0.03 0.10 -0.03 24 1 0.14 -0.07 0.33 -0.10 0.02 -0.22 -0.07 0.13 -0.26 25 1 0.06 0.07 0.05 -0.08 -0.17 0.00 0.08 0.32 -0.15 26 1 0.01 -0.11 0.05 0.02 0.31 -0.14 0.01 -0.09 0.07 55 56 57 B A B Frequencies -- 1547.2762 1630.8994 1634.1218 Red. masses -- 2.2844 5.2180 5.1909 Frc consts -- 3.2222 8.1773 8.1670 IR Inten -- 9.8343 0.1017 1.4892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.00 0.09 -0.02 0.01 0.02 0.01 2 6 0.00 0.03 0.04 0.00 -0.09 -0.02 0.01 0.02 -0.01 3 6 0.00 -0.08 -0.08 -0.10 -0.08 0.11 -0.11 -0.12 0.11 4 6 0.04 0.07 -0.00 0.06 0.13 -0.00 0.07 0.13 -0.02 5 6 -0.05 0.01 0.10 -0.08 -0.07 0.09 -0.09 -0.06 0.11 6 6 0.00 -0.05 -0.05 0.15 0.16 -0.14 0.15 0.15 -0.14 7 6 0.04 0.10 0.02 -0.09 -0.13 0.04 -0.08 -0.11 0.05 8 6 -0.04 -0.01 0.07 0.07 0.02 -0.11 0.08 0.02 -0.12 9 1 0.09 -0.14 -0.28 -0.04 0.14 0.18 -0.03 0.13 0.17 10 1 -0.07 -0.30 -0.14 -0.03 0.10 0.14 -0.03 0.09 0.14 11 1 0.00 -0.06 -0.06 -0.22 -0.22 0.22 -0.22 -0.22 0.20 12 1 0.09 -0.13 -0.29 -0.03 -0.13 -0.06 -0.02 -0.14 -0.09 13 1 -0.06 -0.28 -0.14 -0.03 -0.18 -0.13 -0.02 -0.18 -0.14 14 1 -0.01 -0.08 -0.02 0.02 -0.05 0.00 -0.02 -0.10 -0.07 15 6 0.00 -0.08 0.08 0.10 0.08 0.11 -0.11 -0.12 -0.11 16 6 0.04 0.07 0.00 -0.06 -0.13 -0.00 0.07 0.13 0.02 17 6 -0.05 0.01 -0.10 0.08 0.07 0.09 -0.09 -0.06 -0.11 18 6 0.00 -0.05 0.05 -0.15 -0.16 -0.14 0.15 0.15 0.14 19 6 0.04 0.10 -0.02 0.09 0.13 0.04 -0.08 -0.11 -0.05 20 6 -0.04 -0.01 -0.07 -0.07 -0.02 -0.11 0.08 0.02 0.12 21 1 0.09 -0.14 0.28 0.04 -0.14 0.18 -0.03 0.13 -0.17 22 1 -0.07 -0.30 0.14 0.03 -0.10 0.14 -0.03 0.09 -0.14 23 1 0.00 -0.06 0.06 0.22 0.22 0.22 -0.22 -0.22 -0.20 24 1 0.09 -0.13 0.29 0.03 0.13 -0.06 -0.02 -0.14 0.09 25 1 -0.06 -0.28 0.14 0.03 0.18 -0.13 -0.02 -0.18 0.14 26 1 -0.01 -0.08 0.02 -0.02 0.05 0.00 -0.02 -0.10 0.07 58 59 60 A B A Frequencies -- 1658.4236 1662.0690 1697.2908 Red. masses -- 5.4297 5.4814 7.0635 Frc consts -- 8.7987 8.9216 11.9889 IR Inten -- 0.0002 7.1309 0.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.02 -0.02 0.02 0.49 -0.06 2 6 -0.00 0.04 0.02 0.00 0.02 0.02 -0.02 -0.49 -0.06 3 6 0.01 -0.10 -0.11 0.01 -0.10 -0.11 0.04 0.12 -0.01 4 6 0.02 0.17 0.12 0.03 0.17 0.12 -0.02 -0.00 0.04 5 6 0.04 -0.10 -0.17 0.04 -0.10 -0.17 0.03 -0.02 -0.06 6 6 -0.01 0.06 0.08 -0.01 0.07 0.07 -0.03 -0.01 0.04 7 6 -0.02 -0.16 -0.11 -0.02 -0.16 -0.11 0.01 0.00 -0.02 8 6 -0.04 0.11 0.17 -0.04 0.11 0.18 -0.02 -0.01 0.04 9 1 0.12 -0.04 -0.25 0.13 -0.04 -0.26 -0.03 -0.01 -0.00 10 1 0.10 0.23 0.04 0.10 0.22 0.04 0.01 -0.01 -0.03 11 1 0.00 0.08 0.07 0.00 0.08 0.08 0.02 0.04 -0.01 12 1 -0.10 0.03 0.23 -0.10 0.02 0.22 -0.02 0.03 0.08 13 1 -0.10 -0.26 -0.04 -0.10 -0.26 -0.05 -0.03 -0.00 0.04 14 1 -0.03 0.00 0.00 -0.02 -0.03 -0.01 0.06 0.29 0.35 15 6 -0.01 0.10 -0.11 0.01 -0.10 0.11 -0.04 -0.12 -0.01 16 6 -0.02 -0.17 0.12 0.03 0.17 -0.12 0.02 0.00 0.04 17 6 -0.04 0.10 -0.17 0.04 -0.10 0.17 -0.03 0.02 -0.06 18 6 0.01 -0.06 0.08 -0.01 0.07 -0.07 0.03 0.01 0.04 19 6 0.02 0.16 -0.11 -0.02 -0.16 0.11 -0.01 -0.00 -0.02 20 6 0.04 -0.11 0.17 -0.04 0.11 -0.18 0.02 0.01 0.04 21 1 -0.12 0.04 -0.25 0.13 -0.04 0.26 0.03 0.01 -0.00 22 1 -0.10 -0.23 0.04 0.10 0.22 -0.04 -0.01 0.01 -0.03 23 1 -0.00 -0.08 0.07 0.00 0.08 -0.08 -0.02 -0.04 -0.01 24 1 0.10 -0.03 0.23 -0.10 0.02 -0.22 0.02 -0.03 0.08 25 1 0.10 0.26 -0.04 -0.10 -0.26 0.05 0.03 0.00 0.04 26 1 0.03 -0.00 0.00 -0.02 -0.03 0.01 -0.06 -0.29 0.35 61 62 63 B A B Frequencies -- 3133.3092 3154.8991 3175.8470 Red. masses -- 1.0834 1.0916 1.0858 Frc consts -- 6.2666 6.4016 6.4525 IR Inten -- 0.4280 31.4520 2.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.00 -0.03 -0.05 0.00 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.03 -0.05 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.04 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.13 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.15 -0.16 12 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.19 0.33 -0.05 13 1 0.02 0.01 -0.03 0.04 0.01 -0.07 -0.27 -0.09 0.44 14 1 -0.04 -0.30 0.64 -0.04 -0.30 0.63 -0.00 -0.01 0.03 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.04 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.03 0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.03 -0.13 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.15 0.16 24 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.19 0.33 0.05 25 1 0.02 0.01 0.03 -0.04 -0.01 -0.07 -0.27 -0.09 -0.44 26 1 -0.04 -0.30 -0.64 0.04 0.30 0.63 -0.00 -0.01 -0.03 64 65 66 A B A Frequencies -- 3175.9433 3184.0443 3184.2675 Red. masses -- 1.0858 1.0874 1.0875 Frc consts -- 6.4527 6.4952 6.4965 IR Inten -- 11.8361 0.1486 2.0330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 -0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.02 5 6 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 0.02 0.02 7 6 0.01 0.00 -0.01 0.02 0.01 -0.03 0.02 0.01 -0.03 8 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 9 1 0.02 0.03 -0.00 0.06 0.11 -0.02 0.06 0.10 -0.01 10 1 -0.08 -0.03 0.13 -0.26 -0.08 0.40 -0.25 -0.08 0.39 11 1 0.01 -0.15 -0.16 0.01 -0.26 -0.27 0.01 -0.26 -0.27 12 1 0.19 0.33 -0.05 0.02 0.04 -0.00 0.02 0.04 -0.00 13 1 -0.27 -0.09 0.44 0.17 0.06 -0.28 0.17 0.06 -0.28 14 1 -0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 0.01 -0.03 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 0.01 0.01 0.02 17 6 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.02 0.02 19 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 -0.02 -0.01 -0.03 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 21 1 -0.02 -0.03 -0.00 0.06 0.11 0.02 -0.06 -0.10 -0.01 22 1 0.08 0.03 0.13 -0.26 -0.08 -0.40 0.25 0.08 0.39 23 1 -0.01 0.15 -0.16 0.01 -0.26 0.27 -0.01 0.26 -0.27 24 1 -0.19 -0.33 -0.05 0.02 0.04 0.00 -0.02 -0.04 -0.00 25 1 0.27 0.09 0.44 0.17 0.06 0.28 -0.17 -0.06 -0.28 26 1 0.00 0.03 0.06 0.00 0.01 0.02 -0.00 -0.01 -0.03 67 68 69 B A B Frequencies -- 3194.0583 3194.1811 3206.3272 Red. masses -- 1.0921 1.0921 1.0962 Frc consts -- 6.5644 6.5651 6.6397 IR Inten -- 23.0327 38.6636 67.2282 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.01 5 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.01 6 6 0.00 0.02 0.01 0.00 0.02 0.01 0.00 -0.03 -0.03 7 6 -0.02 -0.01 0.03 -0.02 -0.01 0.03 0.01 0.00 -0.01 8 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 9 1 -0.06 -0.11 0.02 -0.06 -0.10 0.02 0.10 0.17 -0.02 10 1 0.21 0.07 -0.32 0.21 0.07 -0.33 -0.10 -0.03 0.16 11 1 0.01 -0.17 -0.17 0.01 -0.16 -0.16 -0.02 0.34 0.35 12 1 0.21 0.38 -0.05 0.21 0.38 -0.05 0.19 0.34 -0.05 13 1 0.15 0.05 -0.24 0.15 0.05 -0.24 0.08 0.02 -0.13 14 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.01 17 6 -0.02 -0.03 -0.00 0.02 0.03 0.00 -0.02 -0.03 -0.01 18 6 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.03 0.03 19 6 -0.02 -0.01 -0.03 0.02 0.01 0.03 0.01 0.00 0.01 20 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 21 1 -0.06 -0.11 -0.02 0.06 0.10 0.02 0.10 0.17 0.02 22 1 0.21 0.07 0.32 -0.21 -0.07 -0.33 -0.10 -0.03 -0.16 23 1 0.01 -0.17 0.17 -0.01 0.16 -0.16 -0.02 0.34 -0.35 24 1 0.21 0.38 0.05 -0.21 -0.38 -0.05 0.19 0.34 0.05 25 1 0.15 0.05 0.24 -0.15 -0.05 -0.24 0.08 0.02 0.13 26 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 70 71 72 A B A Frequencies -- 3206.7591 3219.3751 3220.5910 Red. masses -- 1.0962 1.0938 1.0932 Frc consts -- 6.6417 6.6795 6.6809 IR Inten -- 7.3273 7.3601 4.5057 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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 7 6 0.01 0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.02 8 6 -0.01 -0.01 0.00 -0.03 -0.05 0.01 -0.03 -0.05 0.01 9 1 0.09 0.15 -0.02 0.33 0.56 -0.08 0.33 0.56 -0.08 10 1 -0.11 -0.04 0.17 0.12 0.04 -0.19 0.12 0.03 -0.18 11 1 -0.02 0.34 0.35 0.00 -0.08 -0.08 0.00 -0.07 -0.07 12 1 0.19 0.34 -0.05 -0.03 -0.05 0.01 -0.03 -0.05 0.01 13 1 0.08 0.02 -0.13 -0.01 -0.00 0.02 -0.01 -0.00 0.02 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.03 -0.03 0.00 0.01 -0.01 -0.00 -0.01 0.01 19 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.00 0.02 20 6 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.03 0.05 0.01 21 1 -0.09 -0.15 -0.02 0.33 0.56 0.08 -0.33 -0.56 -0.08 22 1 0.11 0.04 0.17 0.12 0.04 0.19 -0.12 -0.03 -0.18 23 1 0.02 -0.34 0.35 0.00 -0.08 0.08 -0.00 0.07 -0.07 24 1 -0.19 -0.34 -0.05 -0.03 -0.05 -0.01 0.03 0.05 0.01 25 1 -0.08 -0.02 -0.13 -0.01 -0.00 -0.02 0.01 0.00 0.02 26 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 180.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1110.936236 4687.377682 5365.527591 X 0.022318 -0.000000 0.999751 Y 0.999751 -0.000000 -0.022318 Z 0.000000 1.000000 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) 0.07796 0.01848 0.01614 Rotational constants (GHZ): 1.62452 0.38502 0.33636 Zero-point vibrational energy 566099.4 (Joules/Mol) 135.30101 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.96 49.86 115.18 230.91 235.34 (Kelvin) 358.73 384.18 590.10 596.15 603.93 664.91 739.43 759.44 830.31 911.84 913.40 1005.87 1025.13 1028.35 1078.03 1105.19 1132.84 1161.44 1236.39 1240.40 1264.08 1340.81 1355.53 1395.44 1397.71 1427.11 1432.14 1438.85 1462.95 1463.21 1521.64 1523.19 1599.14 1605.21 1699.48 1715.61 1716.94 1748.95 1750.97 1780.75 1846.88 1930.00 1966.64 1968.94 1975.56 2099.21 2146.57 2158.13 2219.36 2226.19 2346.50 2351.14 2386.10 2391.35 2442.02 4508.13 4539.20 4569.34 4569.47 4581.13 4581.45 4595.54 4595.71 4613.19 4613.81 4631.96 4633.71 Zero-point correction= 0.215616 (Hartree/Particle) Thermal correction to Energy= 0.226668 Thermal correction to Enthalpy= 0.227613 Thermal correction to Gibbs Free Energy= 0.177660 Sum of electronic and zero-point Energies= -540.486321 Sum of electronic and thermal Energies= -540.475269 Sum of electronic and thermal Enthalpies= -540.474325 Sum of electronic and thermal Free Energies= -540.524277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.237 44.242 105.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.472 Rotational 0.889 2.981 30.325 Vibrational 140.459 38.281 33.337 Vibration 1 0.594 1.983 5.620 Vibration 2 0.594 1.983 5.543 Vibration 3 0.600 1.963 3.890 Vibration 4 0.622 1.891 2.544 Vibration 5 0.623 1.887 2.508 Vibration 6 0.662 1.764 1.735 Vibration 7 0.672 1.734 1.615 Vibration 8 0.774 1.448 0.926 Vibration 9 0.778 1.439 0.911 Vibration 10 0.782 1.427 0.893 Vibration 11 0.820 1.334 0.760 Vibration 12 0.869 1.219 0.624 Vibration 13 0.883 1.188 0.592 Vibration 14 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.191419D-81 -81.718015 -188.162683 Total V=0 0.287291D+18 17.458323 40.199273 Vib (Bot) 0.212986D-95 -95.671649 -220.292112 Vib (Bot) 1 0.620972D+01 0.793072 1.826117 Vib (Bot) 2 0.597304D+01 0.776196 1.787256 Vib (Bot) 3 0.257260D+01 0.410372 0.944916 Vib (Bot) 4 0.125947D+01 0.100186 0.230687 Vib (Bot) 5 0.123461D+01 0.091531 0.210758 Vib (Bot) 6 0.783033D+00 -0.106220 -0.244581 Vib (Bot) 7 0.724867D+00 -0.139742 -0.321767 Vib (Bot) 8 0.431327D+00 -0.365193 -0.840888 Vib (Bot) 9 0.425603D+00 -0.370995 -0.854248 Vib (Bot) 10 0.418393D+00 -0.378416 -0.871335 Vib (Bot) 11 0.367397D+00 -0.434865 -1.001313 Vib (Bot) 12 0.315823D+00 -0.500556 -1.152574 Vib (Bot) 13 0.303600D+00 -0.517698 -1.192043 Vib (Bot) 14 0.264817D+00 -0.577054 -1.328715 Vib (V=0) 0.319660D+04 3.504689 8.069844 Vib (V=0) 1 0.672982D+01 0.828004 1.906549 Vib (V=0) 2 0.649393D+01 0.812508 1.870868 Vib (V=0) 3 0.312074D+01 0.494257 1.138069 Vib (V=0) 4 0.185508D+01 0.268364 0.617930 Vib (V=0) 5 0.183202D+01 0.262930 0.605418 Vib (V=0) 6 0.142905D+01 0.155049 0.357012 Vib (V=0) 7 0.138059D+01 0.140064 0.322508 Vib (V=0) 8 0.116034D+01 0.064584 0.148709 Vib (V=0) 9 0.115661D+01 0.063187 0.145494 Vib (V=0) 10 0.115196D+01 0.061438 0.141465 Vib (V=0) 11 0.112047D+01 0.049399 0.113746 Vib (V=0) 12 0.109139D+01 0.037981 0.087454 Vib (V=0) 13 0.108496D+01 0.035412 0.081539 Vib (V=0) 14 0.106580D+01 0.027675 0.063724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949954D+08 7.977702 18.369339 Rotational 0.946088D+06 5.975931 13.760090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008846 0.000005876 0.000014952 2 6 -0.000008863 -0.000005850 -0.000014952 3 6 0.000016162 -0.000002685 0.000012185 4 6 -0.000007495 0.000000114 -0.000006073 5 6 0.000003780 0.000001834 0.000000542 6 6 -0.000000756 -0.000001511 -0.000004703 7 6 0.000001967 -0.000000381 0.000005863 8 6 -0.000005624 -0.000000610 -0.000012299 9 1 -0.000000998 0.000006351 0.000008910 10 1 -0.000000707 0.000000718 0.000000322 11 1 0.000000117 0.000000523 0.000000151 12 1 -0.000000140 -0.000000001 -0.000000546 13 1 0.000001525 -0.000000079 0.000000298 14 1 0.000001030 -0.000000420 0.000000337 15 6 0.000016170 0.000002636 -0.000012185 16 6 -0.000007495 -0.000000091 0.000006073 17 6 0.000003775 -0.000001846 -0.000000542 18 6 -0.000000752 0.000001513 0.000004703 19 6 0.000001968 0.000000375 -0.000005863 20 6 -0.000005623 0.000000627 0.000012299 21 1 -0.000001017 -0.000006348 -0.000008910 22 1 -0.000000709 -0.000000715 -0.000000322 23 1 0.000000115 -0.000000524 -0.000000151 24 1 -0.000000140 0.000000001 0.000000546 25 1 0.000001525 0.000000075 -0.000000298 26 1 0.000001031 0.000000417 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016170 RMS 0.000005632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010821 RMS 0.000002653 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 --- 0.00264 0.00511 0.01652 0.01654 0.01721 Eigenvalues --- 0.01734 0.01780 0.01804 0.01877 0.02257 Eigenvalues --- 0.02325 0.02351 0.02387 0.02487 0.02563 Eigenvalues --- 0.02619 0.02657 0.02716 0.02732 0.02785 Eigenvalues --- 0.02815 0.02868 0.03073 0.11049 0.11053 Eigenvalues --- 0.11628 0.11647 0.12096 0.12116 0.12497 Eigenvalues --- 0.12502 0.12958 0.12976 0.13102 0.13197 Eigenvalues --- 0.15778 0.17616 0.17983 0.19352 0.19376 Eigenvalues --- 0.19455 0.19491 0.19844 0.19970 0.27900 Eigenvalues --- 0.28880 0.30455 0.32969 0.34716 0.35110 Eigenvalues --- 0.35231 0.35711 0.35712 0.35960 0.35968 Eigenvalues --- 0.35977 0.36022 0.36181 0.36194 0.36650 Eigenvalues --- 0.38005 0.41593 0.41824 0.41874 0.42665 Eigenvalues --- 0.46567 0.46614 0.47121 0.47124 0.51175 Eigenvalues --- 0.51206 0.60555 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55050 -0.00001 0.00000 -0.00003 -0.00003 2.55047 R2 2.78752 0.00001 0.00000 0.00005 0.00005 2.78757 R3 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R4 2.78752 0.00001 0.00000 0.00005 0.00005 2.78757 R5 2.06045 -0.00000 0.00000 -0.00000 -0.00000 2.06045 R6 2.65844 -0.00000 0.00000 -0.00001 -0.00001 2.65843 R7 2.65917 -0.00001 0.00000 -0.00002 -0.00002 2.65915 R8 2.63402 0.00000 0.00000 0.00001 0.00001 2.63402 R9 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05555 R10 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R11 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R12 2.64092 -0.00000 0.00000 -0.00001 -0.00001 2.64091 R13 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R14 2.63222 0.00000 0.00000 0.00001 0.00001 2.63223 R15 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R16 2.05022 -0.00001 0.00000 -0.00003 -0.00003 2.05019 R17 2.65844 -0.00000 0.00000 -0.00001 -0.00001 2.65843 R18 2.65917 -0.00001 0.00000 -0.00002 -0.00002 2.65915 R19 2.63402 0.00000 0.00000 0.00001 0.00001 2.63402 R20 2.05555 -0.00000 0.00000 -0.00001 -0.00001 2.05555 R21 2.63761 -0.00000 0.00000 0.00000 0.00000 2.63761 R22 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R23 2.64092 -0.00000 0.00000 -0.00001 -0.00001 2.64091 R24 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R25 2.63222 0.00000 0.00000 0.00001 0.00001 2.63223 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05022 -0.00001 0.00000 -0.00003 -0.00003 2.05019 A1 2.28912 -0.00001 0.00000 -0.00004 -0.00004 2.28908 A2 2.01393 0.00000 0.00000 0.00003 0.00003 2.01396 A3 1.97999 0.00000 0.00000 0.00001 0.00001 1.98000 A4 2.28912 -0.00001 0.00000 -0.00004 -0.00004 2.28908 A5 2.01393 0.00000 0.00000 0.00003 0.00003 2.01396 A6 1.97999 0.00000 0.00000 0.00001 0.00001 1.98000 A7 2.07260 -0.00000 0.00000 -0.00001 -0.00001 2.07259 A8 2.14949 -0.00000 0.00000 -0.00001 -0.00001 2.14948 A9 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 A10 2.11554 -0.00000 0.00000 -0.00002 -0.00002 2.11552 A11 2.07831 0.00000 0.00000 0.00002 0.00002 2.07832 A12 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A13 2.09541 -0.00000 0.00000 0.00000 0.00000 2.09541 A14 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A15 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09746 A16 2.08496 0.00000 0.00000 0.00001 0.00001 2.08497 A17 2.09934 -0.00000 0.00000 -0.00001 -0.00001 2.09933 A18 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A19 2.10231 -0.00000 0.00000 -0.00001 -0.00001 2.10230 A20 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A21 2.08618 0.00000 0.00000 0.00000 0.00000 2.08619 A22 2.10860 -0.00000 0.00000 -0.00001 -0.00001 2.10859 A23 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A24 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A25 2.07260 -0.00000 0.00000 -0.00001 -0.00001 2.07259 A26 2.14949 -0.00000 0.00000 -0.00001 -0.00001 2.14948 A27 2.05914 0.00000 0.00000 0.00003 0.00003 2.05917 A28 2.11554 -0.00000 0.00000 -0.00002 -0.00002 2.11552 A29 2.07831 0.00000 0.00000 0.00002 0.00002 2.07832 A30 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A31 2.09541 -0.00000 0.00000 0.00000 0.00000 2.09541 A32 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A33 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09746 A34 2.08496 0.00000 0.00000 0.00001 0.00001 2.08497 A35 2.09934 -0.00000 0.00000 -0.00001 -0.00001 2.09933 A36 2.09882 -0.00000 0.00000 -0.00000 -0.00000 2.09882 A37 2.10231 -0.00000 0.00000 -0.00001 -0.00001 2.10230 A38 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A39 2.08618 0.00000 0.00000 0.00000 0.00000 2.08619 A40 2.10860 -0.00000 0.00000 -0.00001 -0.00001 2.10859 A41 2.08425 0.00000 0.00000 0.00000 0.00000 2.08425 A42 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 D1 -0.12505 0.00000 0.00000 0.00022 0.00022 -0.12483 D2 3.03685 0.00000 0.00000 0.00011 0.00011 3.03696 D3 3.03685 0.00000 0.00000 0.00011 0.00011 3.03696 D4 -0.08445 0.00000 0.00000 -0.00000 -0.00000 -0.08445 D5 2.61953 -0.00000 0.00000 -0.00025 -0.00025 2.61928 D6 -0.59060 0.00000 0.00000 -0.00019 -0.00019 -0.59079 D7 -0.54205 0.00000 0.00000 -0.00014 -0.00014 -0.54220 D8 2.53100 0.00000 0.00000 -0.00008 -0.00008 2.53092 D9 2.61953 -0.00000 0.00000 -0.00025 -0.00025 2.61928 D10 -0.59060 0.00000 0.00000 -0.00019 -0.00019 -0.59079 D11 -0.54205 0.00000 0.00000 -0.00014 -0.00014 -0.54220 D12 2.53100 0.00000 0.00000 -0.00008 -0.00008 2.53092 D13 3.10851 0.00000 0.00000 0.00007 0.00007 3.10857 D14 -0.04029 0.00000 0.00000 0.00004 0.00004 -0.04025 D15 0.03188 0.00000 0.00000 0.00001 0.00001 0.03189 D16 -3.11692 -0.00000 0.00000 -0.00002 -0.00002 -3.11694 D17 -3.09785 -0.00000 0.00000 -0.00004 -0.00004 -3.09789 D18 0.02918 -0.00000 0.00000 -0.00002 -0.00002 0.02915 D19 -0.02430 0.00000 0.00000 0.00003 0.00003 -0.02428 D20 3.10273 0.00000 0.00000 0.00004 0.00004 3.10276 D21 -0.01803 -0.00000 0.00000 -0.00003 -0.00003 -0.01806 D22 3.13112 -0.00000 0.00000 -0.00001 -0.00001 3.13111 D23 3.13081 -0.00000 0.00000 -0.00000 -0.00000 3.13081 D24 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D25 -0.00414 0.00000 0.00000 0.00002 0.00002 -0.00411 D26 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D27 3.12987 0.00000 0.00000 0.00000 0.00000 3.12987 D28 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D29 0.01157 0.00000 0.00000 0.00001 0.00001 0.01158 D30 -3.12049 -0.00000 0.00000 -0.00001 -0.00001 -3.12051 D31 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D32 0.00914 -0.00000 0.00000 -0.00001 -0.00001 0.00913 D33 0.00300 -0.00000 0.00000 -0.00004 -0.00004 0.00296 D34 -3.12398 -0.00000 0.00000 -0.00005 -0.00005 -3.12403 D35 3.13510 -0.00000 0.00000 -0.00001 -0.00001 3.13509 D36 0.00812 -0.00000 0.00000 -0.00002 -0.00002 0.00810 D37 3.10851 0.00000 0.00000 0.00007 0.00007 3.10857 D38 -0.04029 0.00000 0.00000 0.00004 0.00004 -0.04025 D39 0.03188 0.00000 0.00000 0.00001 0.00001 0.03189 D40 -3.11692 -0.00000 0.00000 -0.00002 -0.00002 -3.11694 D41 -3.09785 -0.00000 0.00000 -0.00004 -0.00004 -3.09789 D42 0.02918 -0.00000 0.00000 -0.00002 -0.00002 0.02915 D43 -0.02430 0.00000 0.00000 0.00003 0.00003 -0.02428 D44 3.10273 0.00000 0.00000 0.00004 0.00004 3.10276 D45 -0.01803 -0.00000 0.00000 -0.00003 -0.00003 -0.01806 D46 3.13112 -0.00000 0.00000 -0.00001 -0.00001 3.13111 D47 3.13081 -0.00000 0.00000 -0.00000 -0.00000 3.13081 D48 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D49 -0.00414 0.00000 0.00000 0.00002 0.00002 -0.00411 D50 -3.13376 0.00000 0.00000 0.00001 0.00001 -3.13375 D51 3.12987 0.00000 0.00000 0.00000 0.00000 3.12987 D52 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D53 0.01157 0.00000 0.00000 0.00001 0.00001 0.01158 D54 -3.12049 -0.00000 0.00000 -0.00001 -0.00001 -3.12051 D55 3.14120 0.00000 0.00000 0.00002 0.00002 3.14122 D56 0.00914 -0.00000 0.00000 -0.00001 -0.00001 0.00913 D57 0.00300 -0.00000 0.00000 -0.00004 -0.00004 0.00296 D58 -3.12398 -0.00000 0.00000 -0.00005 -0.00005 -3.12403 D59 3.13510 -0.00000 0.00000 -0.00001 -0.00001 3.13509 D60 0.00812 -0.00000 0.00000 -0.00002 -0.00002 0.00810 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.052434D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3497 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4751 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4751 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4068 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0867 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0849 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4068 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4072 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0878 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3975 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,15) 131.1567 -DE/DX = 0.0 ! ! A2 A(2,1,26) 115.3895 -DE/DX = 0.0 ! ! A3 A(15,1,26) 113.445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 131.1567 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.3895 -DE/DX = 0.0 ! ! A6 A(3,2,14) 113.445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7514 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.1568 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.98 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2118 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.0782 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.7087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.058 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7646 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1759 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.4593 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.2834 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2537 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.4533 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.015 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5294 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.8139 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.4188 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.762 -DE/DX = 0.0 ! ! A25 A(1,15,16) 118.7514 -DE/DX = 0.0 ! ! A26 A(1,15,20) 123.1568 -DE/DX = 0.0 ! ! A27 A(16,15,20) 117.98 -DE/DX = 0.0 ! ! A28 A(15,16,17) 121.2118 -DE/DX = 0.0 ! ! A29 A(15,16,25) 119.0782 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.7087 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.058 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.7646 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.1759 -DE/DX = 0.0 ! ! A34 A(17,18,19) 119.4593 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.2834 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.2537 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4533 -DE/DX = 0.0 ! ! A38 A(18,19,22) 120.015 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.5294 -DE/DX = 0.0 ! ! A40 A(15,20,19) 120.8139 -DE/DX = 0.0 ! ! A41 A(15,20,21) 119.4188 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.762 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -7.1647 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 173.9984 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 173.9984 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -4.8384 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 150.088 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) -33.8389 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) -31.0574 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 145.0157 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 150.088 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -33.8389 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -31.0574 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 145.0157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.1043 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -2.3085 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 1.8266 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) -178.5862 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) -177.494 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 1.6716 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -1.3924 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 177.7732 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.0331 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.4 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 179.3823 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) -0.1846 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.2369 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) -179.5514 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 179.3282 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0137 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.6627 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -178.7911 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 179.9774 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.5236 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.1717 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -178.9911 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 179.6281 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.4653 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 178.1043 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) -2.3085 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 1.8266 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) -178.5862 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) -177.494 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 1.6716 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) -1.3924 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 177.7732 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -1.0331 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 179.4 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 179.3823 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) -0.1846 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) -0.2369 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) -179.5514 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 179.3282 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0137 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.6627 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) -178.7911 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 179.9774 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.5236 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.1717 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) -178.9911 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 179.6281 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 0.4653 -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 0.771858D-01 0.196187D+00 0.654408D+00 x 0.771857D-01 0.196186D+00 0.654408D+00 y -0.116322D-03 -0.295662D-03 -0.986223D-03 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.147696D+03 0.218863D+02 0.243518D+02 aniso 0.132089D+03 0.195736D+02 0.217785D+02 xx 0.143113D+03 0.212072D+02 0.235962D+02 yx -0.981477D-01 -0.145440D-01 -0.161824D-01 yy 0.779875D+02 0.115566D+02 0.128584D+02 zx 0.374053D-01 0.554290D-02 0.616731D-02 zy 0.248201D+02 0.367796D+01 0.409228D+01 zz 0.221988D+03 0.328952D+02 0.366009D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01080935 -0.01872612 -0.69012761 6 -2.56097208 0.02260191 -0.69012761 6 -4.39738279 -0.07879205 1.40453056 6 -6.74052284 1.14222867 1.11108817 6 -8.57568022 1.04588415 2.99813809 6 -8.12302370 -0.31290223 5.21304081 6 -5.82449480 -1.57811991 5.51381143 6 -3.98478375 -1.46737459 3.63450584 1 -2.22032915 -2.48302249 3.87647297 1 -5.46869971 -2.67196907 7.21568438 1 -9.55428236 -0.40402353 6.68284864 1 -10.36377993 2.02104715 2.73231009 1 -7.11207563 2.18854503 -0.61878536 1 -3.44304185 0.11547892 -2.54990820 6 1.82560136 0.08266784 1.40453056 6 4.16874140 -1.13835288 1.11108817 6 6.00389879 -1.04200836 2.99813809 6 5.55124226 0.31677802 5.21304081 6 3.25271336 1.58199571 5.51381143 6 1.41300231 1.47125039 3.63450584 1 -0.35145228 2.48689829 3.87647297 1 2.89691828 2.67584487 7.21568438 1 6.98250092 0.40789933 6.68284864 1 7.79199850 -2.01717135 2.73231009 1 4.54029419 -2.18466924 -0.61878536 1 0.87126041 -0.11160312 -2.54990820 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.771858D-01 0.196187D+00 0.654408D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.771858D-01 0.196187D+00 0.654408D+00 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 0.147696D+03 0.218863D+02 0.243518D+02 aniso 0.132089D+03 0.195736D+02 0.217785D+02 xx 0.221913D+03 0.328841D+02 0.365885D+02 yx -0.250370D+02 -0.371011D+01 -0.412805D+01 yy 0.780625D+02 0.115677D+02 0.128708D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.143113D+03 0.212072D+02 0.235962D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C14H12 cis stilbene\\0,1\C,-0.3652143335,-0.0093676605,0.00570512 18\C,-0.3651844397,0.0104684053,1.3552245509\C,0.7431765977,-0.0463218 473,2.3269292829\C,0.5888646911,0.5981784058,3.5678379441\C,1.58736832 7,0.5442267643,4.5388834748\C,2.7583599652,-0.1762157723,4.2982646066\ 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THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 31 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 40.2 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 16:12:28 2020.