Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200915/Gau-8990.inp" -scrdir="/scratch/webmo-13362/200915/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8991. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------------- trans n-benzylidene-p-toluidine ------------------------------- 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 11 D19 0 H 11 B22 10 A21 5 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 7 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50571 B2 1.40113 B3 1.3872 B4 1.40105 B5 1.399 B6 1.39213 B7 1.08723 B8 1.08359 B9 1.4089 B10 1.27359 B11 1.47148 B12 1.39869 B13 1.38764 B14 1.39518 B15 1.3906 B16 1.39159 B17 1.08986 B18 1.08746 B19 1.08583 B20 1.08798 B21 1.08826 B22 1.09924 B23 1.08449 B24 1.08762 B25 1.12184 B26 1.11426 B27 1.12031 A1 120.46079 A2 121.25856 A3 120.23811 A4 118.92965 A5 120.10584 A6 119.26191 A7 119.5344 A8 117.94364 A9 118.80888 A10 122.35652 A11 121.09979 A12 120.02401 A13 120.2513 A14 119.9795 A15 119.8206 A16 120.07053 A17 120.277 A18 120.00256 A19 119.7919 A20 118.65034 A21 121.7135 A22 121.25245 A23 119.23586 A24 110.98207 A25 110.64616 A26 110.8839 D1 178.04208 D2 1.87486 D3 -2.57304 D4 1.63804 D5 -179.44329 D6 -176.40248 D7 179.60959 D8 -141.64235 D9 -177.63936 D10 1.19036 D11 -179.90817 D12 -0.08882 D13 0.03636 D14 0.02062 D15 179.99173 D16 -179.88857 D17 -179.92765 D18 179.92801 D19 0.17888 D20 2.91311 D21 -179.59518 D22 -179.61118 D23 46.52299 D24 166.77339 D25 -73.16641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5057 estimate D2E/DX2 ! ! R2 R(1,26) 1.1218 estimate D2E/DX2 ! ! R3 R(1,27) 1.1143 estimate D2E/DX2 ! ! R4 R(1,28) 1.1203 estimate D2E/DX2 ! ! R5 R(2,3) 1.4011 estimate D2E/DX2 ! ! R6 R(2,7) 1.393 estimate D2E/DX2 ! ! R7 R(3,4) 1.3872 estimate D2E/DX2 ! ! R8 R(3,25) 1.0876 estimate D2E/DX2 ! ! R9 R(4,5) 1.4011 estimate D2E/DX2 ! ! R10 R(4,24) 1.0845 estimate D2E/DX2 ! ! R11 R(5,6) 1.399 estimate D2E/DX2 ! ! R12 R(5,10) 1.4089 estimate D2E/DX2 ! ! R13 R(6,7) 1.3921 estimate D2E/DX2 ! ! R14 R(6,9) 1.0836 estimate D2E/DX2 ! ! R15 R(7,8) 1.0872 estimate D2E/DX2 ! ! R16 R(10,11) 1.2736 estimate D2E/DX2 ! ! R17 R(11,12) 1.4715 estimate D2E/DX2 ! ! R18 R(11,23) 1.0992 estimate D2E/DX2 ! ! R19 R(12,13) 1.3987 estimate D2E/DX2 ! ! R20 R(12,17) 1.3956 estimate D2E/DX2 ! ! R21 R(13,14) 1.3876 estimate D2E/DX2 ! ! R22 R(13,22) 1.0883 estimate D2E/DX2 ! ! R23 R(14,15) 1.3952 estimate D2E/DX2 ! ! R24 R(14,21) 1.088 estimate D2E/DX2 ! ! R25 R(15,16) 1.3906 estimate D2E/DX2 ! ! R26 R(15,20) 1.0858 estimate D2E/DX2 ! ! R27 R(16,17) 1.3916 estimate D2E/DX2 ! ! R28 R(16,19) 1.0875 estimate D2E/DX2 ! ! R29 R(17,18) 1.0899 estimate D2E/DX2 ! ! A1 A(2,1,26) 110.9821 estimate D2E/DX2 ! ! A2 A(2,1,27) 110.6462 estimate D2E/DX2 ! ! A3 A(2,1,28) 110.8839 estimate D2E/DX2 ! ! A4 A(26,1,27) 108.295 estimate D2E/DX2 ! ! A5 A(26,1,28) 107.7238 estimate D2E/DX2 ! ! A6 A(27,1,28) 108.1951 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4608 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.5116 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.0034 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2586 estimate D2E/DX2 ! ! A11 A(2,3,25) 119.2359 estimate D2E/DX2 ! ! A12 A(4,3,25) 119.503 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2381 estimate D2E/DX2 ! ! A14 A(3,4,24) 121.2525 estimate D2E/DX2 ! ! A15 A(5,4,24) 118.4936 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.9297 estimate D2E/DX2 ! ! A17 A(4,5,10) 117.9436 estimate D2E/DX2 ! ! A18 A(6,5,10) 123.0883 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1058 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5344 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.3305 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.4198 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3161 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.2619 estimate D2E/DX2 ! ! A25 A(5,10,11) 118.8089 estimate D2E/DX2 ! ! A26 A(10,11,12) 122.3565 estimate D2E/DX2 ! ! A27 A(10,11,23) 121.7135 estimate D2E/DX2 ! ! A28 A(12,11,23) 115.9279 estimate D2E/DX2 ! ! A29 A(11,12,13) 121.0998 estimate D2E/DX2 ! ! A30 A(11,12,17) 119.4245 estimate D2E/DX2 ! ! A31 A(13,12,17) 119.4757 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.024 estimate D2E/DX2 ! ! A33 A(12,13,22) 118.6503 estimate D2E/DX2 ! ! A34 A(14,13,22) 121.3256 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.2513 estimate D2E/DX2 ! ! A36 A(13,14,21) 119.7919 estimate D2E/DX2 ! ! A37 A(15,14,21) 119.9568 estimate D2E/DX2 ! ! A38 A(14,15,16) 119.9795 estimate D2E/DX2 ! ! A39 A(14,15,20) 120.0026 estimate D2E/DX2 ! ! A40 A(16,15,20) 120.0179 estimate D2E/DX2 ! ! A41 A(15,16,17) 119.8206 estimate D2E/DX2 ! ! A42 A(15,16,19) 120.277 estimate D2E/DX2 ! ! A43 A(17,16,19) 119.9023 estimate D2E/DX2 ! ! A44 A(12,17,16) 120.4488 estimate D2E/DX2 ! ! A45 A(12,17,18) 119.4807 estimate D2E/DX2 ! ! A46 A(16,17,18) 120.0705 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 46.523 estimate D2E/DX2 ! ! D2 D(26,1,2,7) -135.302 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 166.7734 estimate D2E/DX2 ! ! D4 D(27,1,2,7) -15.0516 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -73.1664 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 105.0086 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.0421 estimate D2E/DX2 ! ! D8 D(1,2,3,25) -1.3733 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.1958 estimate D2E/DX2 ! ! D10 D(7,2,3,25) -179.6112 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.9729 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.4937 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.7546 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 178.712 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.8749 estimate D2E/DX2 ! ! D16 D(2,3,4,24) -179.5952 estimate D2E/DX2 ! ! D17 D(25,3,4,5) -178.7113 estimate D2E/DX2 ! ! D18 D(25,3,4,24) -0.1813 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -2.573 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.6096 estimate D2E/DX2 ! ! D21 D(24,4,5,6) 178.8569 estimate D2E/DX2 ! ! D22 D(24,4,5,10) 1.0395 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 1.638 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -176.4025 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.3366 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 1.2961 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -141.6423 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 40.6377 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0236 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -179.4433 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 178.0484 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -1.4185 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -177.6394 estimate D2E/DX2 ! ! D34 D(5,10,11,23) 2.9131 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 1.1904 estimate D2E/DX2 ! ! D36 D(10,11,12,17) -178.8017 estimate D2E/DX2 ! ! D37 D(23,11,12,13) -179.3322 estimate D2E/DX2 ! ! D38 D(23,11,12,17) 0.6757 estimate D2E/DX2 ! ! D39 D(11,12,13,14) -179.9082 estimate D2E/DX2 ! ! D40 D(11,12,13,22) 0.1789 estimate D2E/DX2 ! ! D41 D(17,12,13,14) 0.0839 estimate D2E/DX2 ! ! D42 D(17,12,13,22) -179.829 estimate D2E/DX2 ! ! D43 D(11,12,17,16) 179.9651 estimate D2E/DX2 ! ! D44 D(11,12,17,18) -0.0515 estimate D2E/DX2 ! ! D45 D(13,12,17,16) -0.0271 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 179.9563 estimate D2E/DX2 ! ! D47 D(12,13,14,15) -0.0888 estimate D2E/DX2 ! ! D48 D(12,13,14,21) 179.928 estimate D2E/DX2 ! ! D49 D(22,13,14,15) 179.8217 estimate D2E/DX2 ! ! D50 D(22,13,14,21) -0.1614 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 0.0364 estimate D2E/DX2 ! ! D52 D(13,14,15,20) -179.9276 estimate D2E/DX2 ! ! D53 D(21,14,15,16) -179.9805 estimate D2E/DX2 ! ! D54 D(21,14,15,20) 0.0555 estimate D2E/DX2 ! ! D55 D(14,15,16,17) 0.0206 estimate D2E/DX2 ! ! D56 D(14,15,16,19) -179.8886 estimate D2E/DX2 ! ! D57 D(20,15,16,17) 179.9846 estimate D2E/DX2 ! ! D58 D(20,15,16,19) 0.0754 estimate D2E/DX2 ! ! D59 D(15,16,17,12) -0.025 estimate D2E/DX2 ! ! D60 D(15,16,17,18) 179.9917 estimate D2E/DX2 ! ! D61 D(19,16,17,12) 179.8845 estimate D2E/DX2 ! ! D62 D(19,16,17,18) -0.0987 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 147 maximum allowed number of steps= 168. 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 1.505712 3 6 0 1.207741 0.000000 2.216013 4 6 0 1.227406 0.040514 3.602482 5 6 0 0.027250 0.042991 4.325366 6 6 0 -1.184146 0.059035 3.625743 7 6 0 -1.186952 0.037819 2.233777 8 1 0 -2.136036 0.059887 1.703850 9 1 0 -2.116821 0.120250 4.173955 10 7 0 0.103716 0.076474 5.731795 11 6 0 -0.728476 -0.610516 6.408205 12 6 0 -0.752029 -0.593401 7.879399 13 6 0 0.134413 0.207426 8.606880 14 6 0 0.093946 0.204883 9.993931 15 6 0 -0.830281 -0.593259 10.668686 16 6 0 -1.714794 -1.390677 9.950680 17 6 0 -1.674357 -1.389851 8.559675 18 1 0 -2.365589 -2.013343 7.992889 19 1 0 -2.438359 -2.013276 10.471626 20 1 0 -0.859196 -0.591242 11.754131 21 1 0 0.786013 0.828384 10.556060 22 1 0 0.846087 0.825280 8.062749 23 1 0 -1.469605 -1.261523 5.923190 24 1 0 2.162362 0.047058 4.151972 25 1 0 2.146620 -0.022746 1.667456 26 1 0 0.720713 -0.760084 -0.401703 27 1 0 -1.015033 -0.238571 -0.392881 28 1 0 0.303121 1.001861 -0.399364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505712 0.000000 3 C 2.523757 1.401130 0.000000 4 C 3.806053 2.429941 1.387201 0.000000 5 C 4.325665 2.820113 2.417598 1.401050 0.000000 6 C 3.814668 2.429036 2.777039 2.411735 1.399003 7 C 2.529831 1.392969 2.395057 2.775336 2.418483 8 H 2.733010 2.146042 3.383303 3.862372 3.398888 9 H 4.681590 3.408066 3.860144 3.393640 2.150799 10 N 5.733243 4.228047 3.685843 2.407892 1.408904 11 C 6.478310 4.993780 4.657911 3.481579 2.310067 12 C 7.937418 6.445275 6.022190 4.755211 3.693701 13 C 8.610429 7.105469 6.483691 5.125085 4.286011 14 C 9.996473 8.491211 7.859932 6.493256 5.671269 15 C 10.717377 9.219621 8.715112 7.386946 6.432564 16 C 10.192670 8.728802 8.384526 7.141741 6.060881 17 C 8.831942 7.381975 7.104944 5.919454 4.783082 18 H 8.575304 7.192567 7.084810 6.033541 4.837862 19 H 10.938639 9.507181 9.246755 8.052393 6.934261 20 H 11.800313 10.301354 9.777398 8.438152 7.508302 21 H 10.617648 9.122107 8.391690 7.011977 6.325671 22 H 8.148919 6.662709 5.915760 4.544804 3.905190 23 H 6.231803 4.823411 4.743710 3.788780 2.548602 24 H 4.681548 3.417706 2.159040 1.084492 2.142145 25 H 2.718254 2.152825 1.087624 2.143194 3.400079 26 H 1.121838 2.176095 2.769000 4.114753 4.844688 27 H 1.114255 2.166071 3.435690 4.590136 4.840195 28 H 1.120312 2.173688 2.943171 4.218206 4.828934 6 7 8 9 10 6 C 0.000000 7 C 1.392131 0.000000 8 H 2.144707 1.087230 0.000000 9 H 1.083590 2.153077 2.470917 0.000000 10 N 2.468673 3.728733 4.608807 2.712853 0.000000 11 C 2.897935 4.249281 4.955968 2.730091 1.273589 12 C 4.325043 5.697425 6.362364 4.012764 2.406915 13 C 5.154838 6.510855 7.268324 4.972574 2.878230 14 C 6.496816 7.866932 8.585994 6.226298 4.264082 15 C 7.081932 8.466001 9.082944 6.659265 5.068904 16 C 6.510613 7.865737 8.384019 5.984570 4.822707 17 C 5.165585 6.503292 7.022623 4.659477 3.648090 18 H 4.976196 6.226060 6.625933 4.381593 3.946815 19 H 7.261794 8.581094 9.014616 6.657025 5.770200 20 H 8.160831 9.546743 10.151967 7.716665 6.135274 21 H 7.245876 8.589411 9.353640 7.046927 4.929953 22 H 4.939231 6.223365 7.065018 4.939496 2.558354 23 H 2.665263 3.921729 4.471363 2.321209 2.074176 24 H 3.387650 3.859723 4.946684 4.279865 2.595135 25 H 3.864657 3.381877 4.283608 4.947718 4.549962 26 H 4.529874 3.349864 3.642351 5.455569 6.220957 27 H 4.033176 2.646749 2.396249 4.711548 6.233980 28 H 4.393446 3.175393 3.355639 5.248676 6.203806 11 12 13 14 15 11 C 0.000000 12 C 1.471483 0.000000 13 C 2.499556 1.398689 0.000000 14 C 3.768115 2.413333 1.387643 0.000000 15 C 4.261732 2.790384 2.413042 1.395177 0.000000 16 C 3.759070 2.419250 2.789139 2.412307 1.390601 17 C 2.476061 1.395635 2.413539 2.779777 2.407269 18 H 2.675684 2.152369 3.399825 3.869626 3.396129 19 H 4.626319 3.402851 3.876590 3.400146 2.154343 20 H 5.347559 3.876214 3.395632 2.154205 1.085833 21 H 4.644224 3.398758 2.146968 1.087979 2.155495 22 H 2.697828 2.144818 1.088256 2.163347 3.407839 23 H 1.099236 2.188163 3.454399 4.600649 4.834774 24 H 3.725578 4.774681 4.897398 6.199334 7.199547 25 H 5.575513 6.878667 7.228940 8.578781 9.497871 26 H 6.964005 8.412694 9.079339 10.459121 11.179755 27 H 6.817274 8.284063 9.083824 10.455255 11.068794 28 H 7.071559 8.496830 9.042789 10.425906 11.239694 16 17 18 19 20 16 C 0.000000 17 C 1.391592 0.000000 18 H 2.155038 1.089858 0.000000 19 H 1.087456 2.151259 2.479805 0.000000 20 H 2.150252 3.392169 4.294011 2.482087 0.000000 21 H 3.397757 3.867756 4.957605 4.298690 2.481416 22 H 3.877223 3.392104 4.286901 4.964642 4.305906 23 H 4.037012 2.647535 2.377325 4.710826 5.900995 24 H 7.122109 6.017721 6.284921 8.083912 8.205490 25 H 9.240863 7.998220 8.020823 10.124113 10.540358 26 H 10.653693 9.297272 9.031340 11.392081 12.259239 27 H 10.431024 9.050327 8.677267 11.100133 12.153131 28 H 10.812938 9.481302 9.308242 11.609702 12.312449 21 22 23 24 25 21 H 0.000000 22 H 2.494036 0.000000 23 H 5.560486 3.780858 0.000000 24 H 6.596753 4.199094 4.247444 0.000000 25 H 9.032328 6.581057 5.720396 2.485546 0.000000 26 H 11.072492 8.612552 6.712169 4.844149 2.618835 27 H 11.147264 8.723144 6.414502 5.552757 3.779897 28 H 10.967433 8.481353 6.945513 5.008301 2.952974 26 27 28 26 H 0.000000 27 H 1.812421 0.000000 28 H 1.810757 1.810040 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.612070 -0.320793 -0.075315 2 6 0 -4.120560 -0.120512 -0.025799 3 6 0 -3.550806 1.083779 -0.459653 4 6 0 -2.182857 1.301315 -0.384027 5 6 0 -1.333984 0.295548 0.096377 6 6 0 -1.894049 -0.904723 0.546806 7 6 0 -3.270866 -1.100332 0.482469 8 1 0 -3.692390 -2.034752 0.844747 9 1 0 -1.252576 -1.666120 0.974539 10 7 0 0.048008 0.565323 0.144652 11 6 0 0.865619 -0.364534 -0.153521 12 6 0 2.324170 -0.184131 -0.080392 13 6 0 2.882024 1.024588 0.348709 14 6 0 4.260682 1.170956 0.407290 15 6 0 5.095809 0.115030 0.041090 16 6 0 4.546852 -1.089391 -0.385276 17 6 0 3.164419 -1.236949 -0.445564 18 1 0 2.729822 -2.179059 -0.779247 19 1 0 5.193240 -1.916196 -0.670123 20 1 0 6.174059 0.233588 0.089598 21 1 0 4.690573 2.113217 0.740513 22 1 0 2.214371 1.835620 0.632906 23 1 0 0.519769 -1.351835 -0.491077 24 1 0 -1.742693 2.235979 -0.713849 25 1 0 -4.196407 1.865116 -0.854162 26 1 0 -6.028615 0.005789 -1.064434 27 1 0 -5.869533 -1.394375 0.075348 28 1 0 -6.121985 0.276672 0.723510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6411242 0.2173038 0.2050246 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.4808511456 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.14D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -595.800985268 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75927 -10.59609 -10.57614 -10.55907 -10.55791 Alpha occ. eigenvalues -- -10.55636 -10.55474 -10.55344 -10.55328 -10.55137 Alpha occ. eigenvalues -- -10.54758 -10.54717 -10.54589 -10.54495 -10.54343 Alpha occ. eigenvalues -- -1.04414 -0.96494 -0.94794 -0.87303 -0.84632 Alpha occ. eigenvalues -- -0.84164 -0.83720 -0.77334 -0.72235 -0.69230 Alpha occ. eigenvalues -- -0.69049 -0.66318 -0.63408 -0.59099 -0.58725 Alpha occ. eigenvalues -- -0.54084 -0.53210 -0.52468 -0.50669 -0.49507 Alpha occ. eigenvalues -- -0.48863 -0.48671 -0.48047 -0.47968 -0.45919 Alpha occ. eigenvalues -- -0.44282 -0.43207 -0.41075 -0.40779 -0.40066 Alpha occ. eigenvalues -- -0.39638 -0.38484 -0.33605 -0.30745 -0.30337 Alpha occ. eigenvalues -- -0.29966 -0.26146 Alpha virt. eigenvalues -- -0.02034 0.03344 0.03780 0.05127 0.10116 Alpha virt. eigenvalues -- 0.13866 0.14422 0.16103 0.16924 0.18432 Alpha virt. eigenvalues -- 0.19685 0.20310 0.20834 0.21352 0.22513 Alpha virt. eigenvalues -- 0.22816 0.23461 0.23675 0.25142 0.25585 Alpha virt. eigenvalues -- 0.27706 0.30301 0.30782 0.34633 0.34814 Alpha virt. eigenvalues -- 0.35184 0.37540 0.38217 0.39103 0.40096 Alpha virt. eigenvalues -- 0.41175 0.48241 0.52890 0.54588 0.55169 Alpha virt. eigenvalues -- 0.56127 0.57395 0.57726 0.59206 0.59613 Alpha virt. eigenvalues -- 0.60448 0.60982 0.61826 0.62308 0.62761 Alpha virt. eigenvalues -- 0.63922 0.64476 0.64714 0.65155 0.65916 Alpha virt. eigenvalues -- 0.66314 0.66786 0.67377 0.68007 0.69044 Alpha virt. eigenvalues -- 0.70168 0.71246 0.72453 0.72669 0.75487 Alpha virt. eigenvalues -- 0.77488 0.77853 0.78633 0.80300 0.81966 Alpha virt. eigenvalues -- 0.84468 0.86721 0.88014 0.88898 0.90434 Alpha virt. eigenvalues -- 0.90821 0.91262 0.91668 0.92065 0.92757 Alpha virt. eigenvalues -- 0.93251 0.94132 0.95507 0.96748 0.96878 Alpha virt. eigenvalues -- 0.97940 0.99832 1.00083 1.00778 1.02532 Alpha virt. eigenvalues -- 1.05286 1.06053 1.07185 1.10680 1.12099 Alpha virt. eigenvalues -- 1.12393 1.15417 1.16541 1.19860 1.21615 Alpha virt. eigenvalues -- 1.22296 1.23500 1.25004 1.28841 1.30326 Alpha virt. eigenvalues -- 1.31190 1.34093 1.37540 1.39610 1.41253 Alpha virt. eigenvalues -- 1.44790 1.47491 1.48305 1.48912 1.49508 Alpha virt. eigenvalues -- 1.50809 1.52264 1.53211 1.53995 1.54350 Alpha virt. eigenvalues -- 1.55979 1.56939 1.57687 1.66528 1.71444 Alpha virt. eigenvalues -- 1.80667 1.82595 1.84964 1.85888 1.86424 Alpha virt. eigenvalues -- 1.88308 1.89473 1.91296 1.93073 1.94653 Alpha virt. eigenvalues -- 1.96495 1.96715 1.98155 2.02625 2.03339 Alpha virt. eigenvalues -- 2.04617 2.06253 2.06455 2.10201 2.11011 Alpha virt. eigenvalues -- 2.14171 2.16406 2.17242 2.18364 2.18844 Alpha virt. eigenvalues -- 2.19975 2.22232 2.23074 2.24724 2.29706 Alpha virt. eigenvalues -- 2.31310 2.33125 2.33862 2.34625 2.34916 Alpha virt. eigenvalues -- 2.35686 2.38105 2.39392 2.42952 2.47310 Alpha virt. eigenvalues -- 2.51907 2.53733 2.59671 2.61908 2.63007 Alpha virt. eigenvalues -- 2.65978 2.66319 2.68340 2.69627 2.75683 Alpha virt. eigenvalues -- 2.76469 2.77321 2.78148 2.80177 2.83290 Alpha virt. eigenvalues -- 2.84077 2.89183 2.96627 2.99079 3.00402 Alpha virt. eigenvalues -- 3.18725 3.24235 3.43661 3.44910 4.08868 Alpha virt. eigenvalues -- 4.11896 4.12776 4.13547 4.14837 4.15331 Alpha virt. eigenvalues -- 4.18562 4.23512 4.28393 4.35673 4.36823 Alpha virt. eigenvalues -- 4.42732 4.48983 4.72942 4.76582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210014 0.343112 -0.065905 0.005546 0.000419 0.006909 2 C 0.343112 4.664353 0.556472 -0.035363 -0.027920 -0.037482 3 C -0.065905 0.556472 4.959824 0.521385 -0.022899 -0.049322 4 C 0.005546 -0.035363 0.521385 4.964033 0.550395 -0.060068 5 C 0.000419 -0.027920 -0.022899 0.550395 4.600140 0.529562 6 C 0.006909 -0.037482 -0.049322 -0.060068 0.529562 5.033400 7 C -0.056254 0.582933 -0.028259 -0.044723 -0.017127 0.488625 8 H -0.008044 -0.039432 0.005318 0.000625 0.002746 -0.035428 9 H -0.000161 0.003236 0.000518 0.004964 -0.041103 0.359135 10 N 0.000001 0.000337 0.004722 -0.067235 0.295661 -0.071018 11 C 0.000000 0.000019 -0.000180 0.001848 -0.055574 -0.011170 12 C 0.000000 0.000000 0.000002 -0.000385 0.006150 0.000235 13 C 0.000000 0.000000 0.000000 0.000006 0.000369 0.000033 14 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000004 -0.000172 -0.000019 18 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000029 -0.000030 0.000026 23 H 0.000000 -0.000018 -0.000006 0.000919 -0.009692 0.011957 24 H -0.000144 0.003518 -0.037335 0.357759 -0.036407 0.006506 25 H -0.006364 -0.045445 0.365692 -0.035333 0.003200 0.000496 26 H 0.371507 -0.031855 -0.003242 0.000122 0.000003 -0.000133 27 H 0.373188 -0.034940 0.003500 -0.000135 -0.000003 0.000261 28 H 0.368795 -0.029615 -0.002713 -0.000100 0.000049 -0.000212 7 8 9 10 11 12 1 C -0.056254 -0.008044 -0.000161 0.000001 0.000000 0.000000 2 C 0.582933 -0.039432 0.003236 0.000337 0.000019 0.000000 3 C -0.028259 0.005318 0.000518 0.004722 -0.000180 0.000002 4 C -0.044723 0.000625 0.004964 -0.067235 0.001848 -0.000385 5 C -0.017127 0.002746 -0.041103 0.295661 -0.055574 0.006150 6 C 0.488625 -0.035428 0.359135 -0.071018 -0.011170 0.000235 7 C 4.953791 0.360247 -0.033957 0.006147 0.000321 0.000004 8 H 0.360247 0.557703 -0.004389 -0.000109 -0.000006 0.000000 9 H -0.033957 -0.004389 0.549930 -0.008373 0.003920 -0.000329 10 N 0.006147 -0.000109 -0.008373 6.889745 0.542212 -0.069260 11 C 0.000321 -0.000006 0.003920 0.542212 4.877879 0.340248 12 C 0.000004 0.000000 -0.000329 -0.069260 0.340248 4.799130 13 C -0.000001 0.000000 0.000012 -0.002646 -0.049390 0.536265 14 C 0.000000 0.000000 0.000000 0.000532 0.006719 -0.024674 15 C 0.000000 0.000000 0.000000 0.000003 0.000419 -0.034110 16 C 0.000000 0.000000 0.000000 -0.000149 0.005543 -0.021389 17 C 0.000000 0.000000 0.000005 0.004030 -0.045505 0.541429 18 H 0.000000 0.000000 0.000004 0.000127 -0.006715 -0.043073 19 H 0.000000 0.000000 0.000000 0.000001 -0.000153 0.002951 20 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000589 21 H 0.000000 0.000000 0.000000 0.000001 -0.000166 0.002935 22 H 0.000000 0.000000 0.000002 0.014752 -0.012251 -0.033899 23 H -0.000678 0.000027 0.004767 -0.067599 0.352482 -0.072506 24 H 0.000190 0.000018 -0.000145 -0.001089 0.000412 -0.000067 25 H 0.005157 -0.000169 0.000018 -0.000106 0.000001 0.000000 26 H 0.001750 0.000052 0.000003 0.000000 0.000000 0.000000 27 H -0.002345 0.005497 -0.000006 0.000000 0.000000 0.000000 28 H -0.000774 0.000195 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000004 0.000000 5 C 0.000369 -0.000006 0.000000 0.000002 -0.000172 0.000001 6 C 0.000033 0.000000 0.000000 0.000000 -0.000019 -0.000004 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 0.000005 0.000004 10 N -0.002646 0.000532 0.000003 -0.000149 0.004030 0.000127 11 C -0.049390 0.006719 0.000419 0.005543 -0.045505 -0.006715 12 C 0.536265 -0.024674 -0.034110 -0.021389 0.541429 -0.043073 13 C 4.962266 0.525135 -0.041285 -0.041540 -0.060951 0.005328 14 C 0.525135 4.896530 0.548574 -0.031344 -0.046099 0.000243 15 C -0.041285 0.548574 4.863627 0.560705 -0.042006 0.004125 16 C -0.041540 -0.031344 0.560705 4.871836 0.531185 -0.038935 17 C -0.060951 -0.046099 -0.042006 0.531185 4.983509 0.363063 18 H 0.005328 0.000243 0.004125 -0.038935 0.363063 0.549359 19 H 0.000733 0.003918 -0.038402 0.367885 -0.035549 -0.004301 20 H 0.003951 -0.038915 0.369377 -0.038841 0.004252 -0.000151 21 H -0.035296 0.368489 -0.039391 0.003963 0.000770 0.000016 22 H 0.363143 -0.041102 0.003800 0.000195 0.005633 -0.000128 23 H 0.007821 -0.000082 -0.000019 0.000200 -0.003934 0.007027 24 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000144 2 C 0.000000 0.000000 0.000000 0.000000 -0.000018 0.003518 3 C 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.037335 4 C 0.000000 0.000000 0.000000 -0.000029 0.000919 0.357759 5 C 0.000000 0.000000 0.000000 -0.000030 -0.009692 -0.036407 6 C 0.000000 0.000000 0.000000 0.000026 0.011957 0.006506 7 C 0.000000 0.000000 0.000000 0.000000 -0.000678 0.000190 8 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000018 9 H 0.000000 0.000000 0.000000 0.000002 0.004767 -0.000145 10 N 0.000001 0.000000 0.000001 0.014752 -0.067599 -0.001089 11 C -0.000153 0.000007 -0.000166 -0.012251 0.352482 0.000412 12 C 0.002951 0.000589 0.002935 -0.033899 -0.072506 -0.000067 13 C 0.000733 0.003951 -0.035296 0.363143 0.007821 0.000008 14 C 0.003918 -0.038915 0.368489 -0.041102 -0.000082 0.000000 15 C -0.038402 0.369377 -0.039391 0.003800 -0.000019 0.000000 16 C 0.367885 -0.038841 0.003963 0.000195 0.000200 0.000000 17 C -0.035549 0.004252 0.000770 0.005633 -0.003934 0.000000 18 H -0.004301 -0.000151 0.000016 -0.000128 0.007027 0.000000 19 H 0.540016 -0.004472 -0.000150 0.000015 0.000000 0.000000 20 H -0.004472 0.541184 -0.004473 -0.000130 0.000000 0.000000 21 H -0.000150 -0.004473 0.538394 -0.003829 0.000002 0.000000 22 H 0.000015 -0.000130 -0.003829 0.507836 0.000380 0.000064 23 H 0.000000 0.000000 0.000002 0.000380 0.623080 0.000122 24 H 0.000000 0.000000 0.000000 0.000064 0.000122 0.540520 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004639 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 25 26 27 28 1 C -0.006364 0.371507 0.373188 0.368795 2 C -0.045445 -0.031855 -0.034940 -0.029615 3 C 0.365692 -0.003242 0.003500 -0.002713 4 C -0.035333 0.000122 -0.000135 -0.000100 5 C 0.003200 0.000003 -0.000003 0.000049 6 C 0.000496 -0.000133 0.000261 -0.000212 7 C 0.005157 0.001750 -0.002345 -0.000774 8 H -0.000169 0.000052 0.005497 0.000195 9 H 0.000018 0.000003 -0.000006 0.000002 10 N -0.000106 0.000000 0.000000 0.000000 11 C 0.000001 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H -0.004639 -0.000001 0.000002 -0.000001 25 H 0.557225 0.002711 0.000023 0.000943 26 H 0.002711 0.540663 -0.024135 -0.028278 27 H 0.000023 -0.024135 0.537633 -0.025117 28 H 0.000943 -0.028278 -0.025117 0.538268 Mulliken charges: 1 1 C -0.542617 2 C 0.128090 3 C -0.207573 4 C -0.164237 5 C 0.222238 6 C -0.172291 7 C -0.215046 8 H 0.155150 9 H 0.161948 10 N -0.470688 11 C 0.049081 12 C 0.069756 13 C -0.173959 14 C -0.167918 15 C -0.155418 16 C -0.169316 17 C -0.199646 18 H 0.164014 19 H 0.167506 20 H 0.167623 21 H 0.168735 22 H 0.195552 23 H 0.145749 24 H 0.170709 25 H 0.156590 26 H 0.170833 27 H 0.166577 28 H 0.178557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026649 2 C 0.128090 3 C -0.050984 4 C 0.006472 5 C 0.222238 6 C -0.010343 7 C -0.059896 10 N -0.470688 11 C 0.194830 12 C 0.069756 13 C 0.021593 14 C 0.000818 15 C 0.012205 16 C -0.001810 17 C -0.035631 Electronic spatial extent (au): = 5136.2099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3219 Y= -1.1406 Z= -0.3705 Tot= 1.2417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0632 YY= -80.8315 ZZ= -91.4005 XY= -0.5008 XZ= 0.4784 YZ= -0.1858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0352 YY= 0.2669 ZZ= -10.3021 XY= -0.5008 XZ= 0.4784 YZ= -0.1858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1621 YYY= -0.3134 ZZZ= -0.2164 XYY= 4.6523 XXY= 2.2806 XXZ= -2.0004 XZZ= -5.6700 YZZ= 0.0880 YYZ= -0.8384 XYZ= 16.3015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5746.3867 YYYY= -536.0530 ZZZZ= -179.2111 XXXY= -3.6495 XXXZ= 15.5817 YYYX= 1.8496 YYYZ= -0.1933 ZZZX= 3.9777 ZZZY= -0.4922 XXYY= -1078.1729 XXZZ= -1150.6821 YYZZ= -121.8407 XXYZ= 17.5852 YYXZ= -0.4040 ZZXY= -2.0122 N-N= 8.354808511456D+02 E-N=-3.051033352412D+03 KE= 5.905202146618D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001707243 -0.001292417 -0.013410330 2 6 0.003071987 0.000296273 0.001024323 3 6 -0.000531136 0.000047656 0.000476971 4 6 -0.002082599 -0.000675889 -0.000690201 5 6 0.000267915 0.000473625 -0.000702838 6 6 0.003176010 -0.000295454 -0.000685108 7 6 -0.001614070 0.000044881 0.000575471 8 1 -0.000148592 0.000009373 -0.000071374 9 1 -0.001723543 0.000105893 0.000728964 10 7 0.000162702 -0.000185739 -0.000067070 11 6 0.000205205 0.000724552 0.000209613 12 6 0.000058242 -0.000064290 -0.000820963 13 6 0.002041863 0.001941357 -0.000357409 14 6 0.001782332 0.001322920 0.000442159 15 6 0.000075360 0.000028684 0.000883624 16 6 -0.001808485 -0.001350637 0.000097537 17 6 -0.001710130 -0.001376787 -0.000455027 18 1 0.001016973 0.000801155 0.000744171 19 1 0.000971484 0.000739122 -0.000569357 20 1 0.000013762 0.000010393 0.000001654 21 1 -0.001051810 -0.000793654 -0.000754904 22 1 -0.001328832 -0.001295699 0.000848448 23 1 -0.000427263 -0.000584394 -0.000295312 24 1 0.000559935 0.000208768 0.000318647 25 1 -0.000074632 0.000039929 -0.000031493 26 1 -0.011058820 0.012055446 0.005123588 27 1 0.012752817 0.003271871 0.003114449 28 1 -0.004303921 -0.014206938 0.004321766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014206938 RMS 0.003401171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017108125 RMS 0.002340266 Search for a local minimum. Step number 1 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00690 0.01143 0.01539 0.01574 0.01826 Eigenvalues --- 0.01940 0.02005 0.02097 0.02133 0.02136 Eigenvalues --- 0.02148 0.02162 0.02169 0.02176 0.02177 Eigenvalues --- 0.02181 0.02187 0.02193 0.02197 0.02199 Eigenvalues --- 0.02207 0.02217 0.03364 0.07217 0.07234 Eigenvalues --- 0.15991 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22958 0.23480 0.23990 Eigenvalues --- 0.24980 0.24987 0.25000 0.25000 0.31378 Eigenvalues --- 0.31532 0.31785 0.32154 0.33767 0.34829 Eigenvalues --- 0.35015 0.35047 0.35089 0.35108 0.35135 Eigenvalues --- 0.35299 0.35457 0.35563 0.35564 0.41974 Eigenvalues --- 0.42263 0.42268 0.42535 0.44176 0.45603 Eigenvalues --- 0.45936 0.46292 0.46392 0.46671 0.47018 Eigenvalues --- 0.47487 0.47489 0.75096 RFO step: Lambda=-2.39085986D-03 EMin= 6.90390573D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00784552 RMS(Int)= 0.00005368 Iteration 2 RMS(Cart)= 0.00007193 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84538 0.00085 0.00000 0.00266 0.00266 2.84804 R2 2.11997 -0.01711 0.00000 -0.05411 -0.05411 2.06586 R3 2.10564 -0.01341 0.00000 -0.04141 -0.04141 2.06422 R4 2.11708 -0.01541 0.00000 -0.04850 -0.04850 2.06858 R5 2.64775 -0.00098 0.00000 -0.00207 -0.00207 2.64568 R6 2.63233 0.00107 0.00000 0.00246 0.00246 2.63479 R7 2.62143 -0.00074 0.00000 -0.00164 -0.00164 2.61979 R8 2.05531 -0.00005 0.00000 -0.00014 -0.00014 2.05517 R9 2.64760 -0.00118 0.00000 -0.00277 -0.00277 2.64484 R10 2.04939 0.00064 0.00000 0.00181 0.00181 2.05120 R11 2.64373 -0.00098 0.00000 -0.00221 -0.00221 2.64152 R12 2.66244 -0.00009 0.00000 -0.00021 -0.00021 2.66223 R13 2.63075 -0.00040 0.00000 -0.00073 -0.00073 2.63002 R14 2.04769 0.00186 0.00000 0.00519 0.00519 2.05288 R15 2.05457 0.00017 0.00000 0.00047 0.00047 2.05504 R16 2.40673 0.00003 0.00000 0.00004 0.00004 2.40678 R17 2.78070 0.00006 0.00000 0.00016 0.00016 2.78086 R18 2.07726 0.00076 0.00000 0.00225 0.00225 2.07950 R19 2.64314 0.00108 0.00000 0.00233 0.00233 2.64547 R20 2.63737 0.00096 0.00000 0.00206 0.00206 2.63943 R21 2.62227 0.00005 0.00000 0.00010 0.00010 2.62236 R22 2.05651 -0.00203 0.00000 -0.00575 -0.00575 2.05075 R23 2.63650 0.00099 0.00000 0.00212 0.00212 2.63862 R24 2.05598 -0.00151 0.00000 -0.00429 -0.00429 2.05169 R25 2.62786 0.00115 0.00000 0.00242 0.00242 2.63028 R26 2.05193 0.00000 0.00000 0.00000 0.00000 2.05193 R27 2.62973 0.00005 0.00000 0.00012 0.00012 2.62984 R28 2.05499 -0.00134 0.00000 -0.00380 -0.00380 2.05120 R29 2.05953 -0.00149 0.00000 -0.00425 -0.00425 2.05528 A1 1.93700 0.00090 0.00000 0.00554 0.00550 1.94250 A2 1.93114 0.00209 0.00000 0.01372 0.01367 1.94481 A3 1.93529 0.00109 0.00000 0.00584 0.00582 1.94111 A4 1.89010 -0.00129 0.00000 -0.00629 -0.00635 1.88375 A5 1.88014 -0.00134 0.00000 -0.00990 -0.00990 1.87023 A6 1.88836 -0.00166 0.00000 -0.01018 -0.01022 1.87814 A7 2.10244 0.00067 0.00000 0.00243 0.00243 2.10487 A8 2.12078 -0.00061 0.00000 -0.00263 -0.00263 2.11815 A9 2.05955 -0.00006 0.00000 0.00027 0.00027 2.05981 A10 2.11636 -0.00010 0.00000 -0.00051 -0.00051 2.11585 A11 2.08106 -0.00002 0.00000 -0.00016 -0.00016 2.08090 A12 2.08572 0.00011 0.00000 0.00066 0.00066 2.08638 A13 2.09855 0.00047 0.00000 0.00155 0.00154 2.10009 A14 2.11625 -0.00024 0.00000 -0.00072 -0.00073 2.11553 A15 2.06810 -0.00023 0.00000 -0.00066 -0.00067 2.06743 A16 2.07571 -0.00003 0.00000 -0.00055 -0.00055 2.07517 A17 2.05850 0.00007 0.00000 0.00053 0.00053 2.05903 A18 2.14830 -0.00004 0.00000 0.00012 0.00012 2.14842 A19 2.09624 0.00028 0.00000 0.00134 0.00134 2.09758 A20 2.08627 0.00011 0.00000 0.00086 0.00086 2.08713 A21 2.10016 -0.00039 0.00000 -0.00224 -0.00224 2.09792 A22 2.11918 -0.00056 0.00000 -0.00191 -0.00191 2.11727 A23 2.08246 0.00029 0.00000 0.00102 0.00102 2.08348 A24 2.08151 0.00027 0.00000 0.00088 0.00088 2.08240 A25 2.07361 -0.00004 0.00000 -0.00014 -0.00014 2.07347 A26 2.13552 -0.00002 0.00000 -0.00012 -0.00012 2.13540 A27 2.12430 0.00006 0.00000 0.00031 0.00030 2.12460 A28 2.02332 -0.00003 0.00000 -0.00024 -0.00024 2.02308 A29 2.11359 -0.00004 0.00000 -0.00015 -0.00015 2.11344 A30 2.08435 -0.00012 0.00000 -0.00049 -0.00049 2.08386 A31 2.08525 0.00016 0.00000 0.00064 0.00064 2.08589 A32 2.09481 -0.00004 0.00000 -0.00020 -0.00020 2.09462 A33 2.07084 -0.00018 0.00000 -0.00113 -0.00113 2.06971 A34 2.11753 0.00022 0.00000 0.00133 0.00133 2.11886 A35 2.09878 -0.00010 0.00000 -0.00045 -0.00045 2.09833 A36 2.09076 0.00009 0.00000 0.00044 0.00044 2.09120 A37 2.09364 0.00002 0.00000 0.00001 0.00001 2.09365 A38 2.09404 0.00014 0.00000 0.00067 0.00067 2.09470 A39 2.09444 -0.00009 0.00000 -0.00045 -0.00045 2.09399 A40 2.09471 -0.00005 0.00000 -0.00022 -0.00022 2.09449 A41 2.09126 -0.00007 0.00000 -0.00028 -0.00028 2.09098 A42 2.09923 -0.00005 0.00000 -0.00038 -0.00038 2.09885 A43 2.09269 0.00012 0.00000 0.00067 0.00066 2.09335 A44 2.10223 -0.00009 0.00000 -0.00038 -0.00038 2.10185 A45 2.08533 0.00001 0.00000 -0.00005 -0.00005 2.08528 A46 2.09563 0.00008 0.00000 0.00043 0.00043 2.09606 D1 0.81198 -0.00027 0.00000 -0.00522 -0.00524 0.80674 D2 -2.36147 -0.00023 0.00000 -0.00256 -0.00258 -2.36404 D3 2.91074 0.00009 0.00000 -0.00038 -0.00037 2.91038 D4 -0.26270 0.00013 0.00000 0.00229 0.00230 -0.26040 D5 -1.27699 0.00010 0.00000 -0.00028 -0.00026 -1.27726 D6 1.83275 0.00014 0.00000 0.00239 0.00241 1.83515 D7 3.10742 0.00004 0.00000 0.00211 0.00211 3.10953 D8 -0.02397 0.00005 0.00000 0.00287 0.00287 -0.02109 D9 -0.00342 0.00000 0.00000 -0.00041 -0.00042 -0.00383 D10 -3.13481 0.00002 0.00000 0.00035 0.00035 -3.13446 D11 -3.12367 -0.00001 0.00000 -0.00062 -0.00062 -3.12429 D12 0.00862 -0.00003 0.00000 -0.00123 -0.00122 0.00739 D13 -0.01317 0.00005 0.00000 0.00202 0.00202 -0.01115 D14 3.11911 0.00003 0.00000 0.00142 0.00142 3.12053 D15 0.03272 -0.00008 0.00000 -0.00336 -0.00336 0.02936 D16 -3.13453 0.00011 0.00000 0.00457 0.00457 -3.12996 D17 -3.11910 -0.00010 0.00000 -0.00414 -0.00414 -3.12324 D18 -0.00316 0.00009 0.00000 0.00379 0.00379 0.00063 D19 -0.04491 0.00013 0.00000 0.00554 0.00555 -0.03936 D20 3.13478 0.00006 0.00000 0.00258 0.00258 3.13736 D21 3.12164 -0.00006 0.00000 -0.00217 -0.00217 3.11947 D22 0.01814 -0.00012 0.00000 -0.00513 -0.00513 0.01301 D23 0.02859 -0.00010 0.00000 -0.00401 -0.00401 0.02458 D24 -3.07880 -0.00006 0.00000 -0.00263 -0.00263 -3.08143 D25 3.13001 -0.00003 0.00000 -0.00088 -0.00088 3.12914 D26 0.02262 0.00001 0.00000 0.00050 0.00050 0.02313 D27 -2.47213 -0.00001 0.00000 -0.00068 -0.00068 -2.47281 D28 0.70926 -0.00007 0.00000 -0.00377 -0.00377 0.70550 D29 0.00041 0.00000 0.00000 0.00020 0.00021 0.00062 D30 -3.13188 0.00002 0.00000 0.00081 0.00081 -3.13107 D31 3.10753 -0.00003 0.00000 -0.00113 -0.00112 3.10641 D32 -0.02476 -0.00001 0.00000 -0.00052 -0.00052 -0.02528 D33 -3.10039 0.00000 0.00000 -0.00127 -0.00127 -3.10166 D34 0.05084 0.00014 0.00000 0.00526 0.00526 0.05610 D35 0.02078 0.00006 0.00000 0.00237 0.00237 0.02315 D36 -3.12068 0.00006 0.00000 0.00256 0.00256 -3.11811 D37 -3.12994 -0.00008 0.00000 -0.00380 -0.00380 -3.13374 D38 0.01179 -0.00007 0.00000 -0.00361 -0.00361 0.00818 D39 -3.13999 0.00001 0.00000 0.00032 0.00032 -3.13967 D40 0.00312 -0.00003 0.00000 -0.00124 -0.00124 0.00188 D41 0.00146 0.00000 0.00000 0.00013 0.00013 0.00159 D42 -3.13861 -0.00003 0.00000 -0.00143 -0.00143 -3.14004 D43 3.14098 0.00000 0.00000 0.00009 0.00009 3.14107 D44 -0.00090 0.00005 0.00000 0.00206 0.00206 0.00116 D45 -0.00047 0.00001 0.00000 0.00027 0.00027 -0.00020 D46 3.14083 0.00005 0.00000 0.00224 0.00224 -3.14011 D47 -0.00155 -0.00001 0.00000 -0.00029 -0.00029 -0.00184 D48 3.14034 0.00004 0.00000 0.00163 0.00163 -3.14122 D49 3.13848 0.00003 0.00000 0.00130 0.00130 3.13979 D50 -0.00282 0.00008 0.00000 0.00322 0.00322 0.00041 D51 0.00063 0.00000 0.00000 0.00006 0.00006 0.00070 D52 -3.14033 0.00000 0.00000 0.00002 0.00002 -3.14031 D53 -3.14125 -0.00005 0.00000 -0.00186 -0.00186 3.14008 D54 0.00097 -0.00005 0.00000 -0.00190 -0.00190 -0.00093 D55 0.00036 0.00001 0.00000 0.00033 0.00033 0.00069 D56 -3.13965 -0.00005 0.00000 -0.00208 -0.00208 3.14145 D57 3.14132 0.00001 0.00000 0.00038 0.00038 -3.14148 D58 0.00132 -0.00005 0.00000 -0.00204 -0.00204 -0.00072 D59 -0.00044 -0.00001 0.00000 -0.00050 -0.00050 -0.00094 D60 3.14145 -0.00006 0.00000 -0.00248 -0.00248 3.13896 D61 3.13958 0.00005 0.00000 0.00190 0.00191 3.14148 D62 -0.00172 0.00000 0.00000 -0.00008 -0.00008 -0.00180 Item Value Threshold Converged? Maximum Force 0.017108 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.047033 0.001800 NO RMS Displacement 0.007831 0.001200 NO Predicted change in Energy=-1.205098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000608 0.000421 -0.000793 2 6 0 0.002114 0.000354 1.506322 3 6 0 1.208465 -0.000746 2.216822 4 6 0 1.226539 0.037180 3.602519 5 6 0 0.027874 0.042211 4.325028 6 6 0 -1.182349 0.056590 3.625676 7 6 0 -1.186614 0.036117 2.234089 8 1 0 -2.136026 0.057660 1.704221 9 1 0 -2.118062 0.117420 4.174193 10 7 0 0.104108 0.076138 5.731347 11 6 0 -0.730070 -0.608492 6.407747 12 6 0 -0.752908 -0.591863 7.879046 13 6 0 0.135432 0.208733 8.606839 14 6 0 0.095828 0.205420 9.993964 15 6 0 -0.829724 -0.593058 10.668826 16 6 0 -1.716352 -1.390080 9.950507 17 6 0 -1.676398 -1.388784 8.559428 18 1 0 -2.365364 -2.011604 7.993466 19 1 0 -2.437346 -2.012377 10.471187 20 1 0 -0.857973 -0.591635 11.754292 21 1 0 0.786027 0.827814 10.555227 22 1 0 0.845653 0.823081 8.062921 23 1 0 -1.470421 -1.262323 5.922648 24 1 0 2.162127 0.047109 4.152768 25 1 0 2.147548 -0.021575 1.668687 26 1 0 0.702713 -0.735611 -0.399156 27 1 0 -0.991299 -0.231702 -0.398107 28 1 0 0.294799 0.976972 -0.397441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507118 0.000000 3 C 2.525803 1.400034 0.000000 4 C 3.806717 2.427882 1.386333 0.000000 5 C 4.326116 2.819134 2.416644 1.399586 0.000000 6 C 3.814570 2.428533 2.775635 2.409078 1.397834 7 C 2.530332 1.394273 2.395425 2.774150 2.418066 8 H 2.733195 2.148044 3.384050 3.861451 3.398725 9 H 4.682714 3.409749 3.861482 3.394055 2.152545 10 N 5.733597 4.226935 3.684753 2.406924 1.408793 11 C 6.478601 4.993070 4.657373 3.480592 2.309895 12 C 7.937797 6.444562 6.021393 4.754218 3.693605 13 C 8.611226 7.104824 6.482869 5.124760 4.286397 14 C 9.997325 8.490636 7.859033 6.492873 5.671693 15 C 10.718228 9.219304 8.714437 7.386347 6.432948 16 C 10.193412 8.728728 8.384193 7.141054 6.061337 17 C 8.832641 7.381965 7.104768 5.918731 4.783560 18 H 8.576042 7.192772 7.084167 6.031559 4.837684 19 H 10.938529 9.506359 9.245169 8.050053 6.933536 20 H 11.801171 10.301024 9.776638 8.437536 7.508692 21 H 10.617577 9.120411 8.390111 7.011370 6.325137 22 H 8.149626 6.661638 5.914997 4.545096 3.905172 23 H 6.232336 4.823551 4.743537 3.787519 2.549331 24 H 4.683126 3.416360 2.158621 1.085448 2.141199 25 H 2.720703 2.151681 1.087549 2.142759 3.399005 26 H 1.093204 2.159474 2.763902 4.109136 4.835114 27 H 1.092340 2.160456 3.424932 4.582151 4.839602 28 H 1.094645 2.159575 2.936851 4.213197 4.821487 6 7 8 9 10 6 C 0.000000 7 C 1.391744 0.000000 8 H 2.145108 1.087478 0.000000 9 H 1.086338 2.153651 2.470761 0.000000 10 N 2.467632 3.728053 4.608285 2.713756 0.000000 11 C 2.895999 4.247750 4.954153 2.728045 1.273611 12 C 4.323895 5.696315 6.361082 4.011566 2.406929 13 C 5.154772 6.510725 7.268320 4.973421 2.878717 14 C 6.496998 7.866956 8.586202 6.227262 4.264585 15 C 7.081832 8.465697 9.082621 6.659192 5.069375 16 C 6.510108 7.864972 8.382919 5.983288 4.823400 17 C 5.164795 6.502319 7.021206 4.657682 3.648868 18 H 4.975394 6.225194 6.624882 4.379583 3.946409 19 H 7.260625 8.579654 9.013077 6.655082 5.769486 20 H 8.160871 9.546536 10.151795 7.716766 6.135746 21 H 7.244858 8.588332 9.352638 7.046700 4.929487 22 H 4.938567 6.222918 7.064655 4.940017 2.558134 23 H 2.664319 3.920709 4.469956 2.319531 2.075383 24 H 3.385770 3.859471 4.946677 4.280820 2.593877 25 H 3.863176 3.382254 4.284454 4.948971 4.548671 26 H 4.514456 3.331530 3.621037 5.440584 6.212917 27 H 4.038619 2.652985 2.411206 4.722013 6.234171 28 H 4.383439 3.163027 3.342309 5.240283 6.197573 11 12 13 14 15 11 C 0.000000 12 C 1.471570 0.000000 13 C 2.500591 1.399923 0.000000 14 C 3.769020 2.414310 1.387695 0.000000 15 C 4.262272 2.790838 2.413750 1.396299 0.000000 16 C 3.759626 2.419985 2.791193 2.414851 1.391882 17 C 2.476717 1.396724 2.415996 2.782115 2.408234 18 H 2.675335 2.151459 3.400015 3.869710 3.395292 19 H 4.625715 3.402116 3.876637 3.400490 2.153595 20 H 5.348101 3.876670 3.396161 2.154944 1.085835 21 H 4.643610 3.397903 2.145403 1.085710 2.154631 22 H 2.696646 2.142725 1.085211 2.161637 3.406329 23 H 1.100425 2.189026 3.456537 4.602502 4.835764 24 H 3.725526 4.773977 4.896158 6.197922 7.198611 25 H 5.575289 6.877967 7.227697 8.577373 9.497013 26 H 6.957223 8.406433 9.073121 10.453267 11.174476 27 H 6.821280 8.288414 9.085843 10.457919 11.074009 28 H 7.062198 8.488767 9.038398 10.421909 11.233513 16 17 18 19 20 16 C 0.000000 17 C 1.391653 0.000000 18 H 2.153490 1.087609 0.000000 19 H 1.085446 2.150054 2.478767 0.000000 20 H 2.151272 3.392996 4.293292 2.481790 0.000000 21 H 3.398035 3.867823 4.955419 4.296962 2.480993 22 H 3.876201 3.391107 4.283794 4.961618 4.304647 23 H 4.037383 2.647835 2.377107 4.710280 5.901948 24 H 7.121931 6.017867 6.283903 8.082021 8.204399 25 H 9.240730 7.998384 8.020563 10.122676 10.539334 26 H 10.648743 9.292095 9.026481 11.386592 12.254092 27 H 10.438456 9.057905 8.687612 11.108709 12.158459 28 H 10.804060 9.471427 9.295987 11.598617 12.306666 21 22 23 24 25 21 H 0.000000 22 H 2.493024 0.000000 23 H 5.560667 3.780724 0.000000 24 H 6.595046 4.198158 4.247645 0.000000 25 H 9.030271 6.579863 5.720606 2.485073 0.000000 26 H 11.065701 8.605620 6.705605 4.843816 2.621711 27 H 11.147062 8.722153 6.422124 5.543671 3.764060 28 H 10.964693 8.479673 6.933539 5.005593 2.949350 26 27 28 26 H 0.000000 27 H 1.767371 0.000000 28 H 1.760494 1.764920 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.612786 -0.321194 -0.073844 2 6 0 -4.120169 -0.118298 -0.025557 3 6 0 -3.550008 1.084407 -0.459738 4 6 0 -2.182424 1.299366 -0.386091 5 6 0 -1.334247 0.295747 0.095767 6 6 0 -1.894003 -0.904105 0.544063 7 6 0 -3.270358 -1.100679 0.481144 8 1 0 -3.691716 -2.035650 0.842937 9 1 0 -1.251816 -1.668499 0.972347 10 7 0 0.047641 0.565412 0.144385 11 6 0 0.865203 -0.365356 -0.151166 12 6 0 2.323832 -0.184517 -0.078937 13 6 0 2.881900 1.025801 0.349404 14 6 0 4.260612 1.172637 0.406770 15 6 0 5.095935 0.115434 0.040424 16 6 0 4.546775 -1.090724 -0.384947 17 6 0 3.164271 -1.238512 -0.444442 18 1 0 2.730109 -2.178101 -0.778460 19 1 0 5.192525 -1.915048 -0.670761 20 1 0 6.174190 0.234349 0.087993 21 1 0 4.690016 2.112576 0.739775 22 1 0 2.214966 1.834185 0.631178 23 1 0 0.519332 -1.352925 -0.491780 24 1 0 -1.741875 2.236023 -0.712873 25 1 0 -4.195408 1.866796 -0.852281 26 1 0 -6.026168 -0.001012 -1.033893 27 1 0 -5.877862 -1.370624 0.073250 28 1 0 -6.116984 0.260001 0.704774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6427973 0.2173321 0.2050316 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7464996873 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000000 0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -595.802143539 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000056294 -0.000093519 -0.000051112 2 6 0.000608920 0.000005779 0.000168956 3 6 -0.000211808 -0.000009225 -0.000504600 4 6 -0.000234534 0.000028643 0.000256381 5 6 0.000207251 -0.000038660 0.000052695 6 6 0.000111774 -0.000007788 -0.000191766 7 6 -0.000536296 0.000049994 0.000053572 8 1 0.000091000 0.000008469 0.000018865 9 1 -0.000043983 0.000010977 -0.000064597 10 7 -0.000068104 -0.000000503 0.000111447 11 6 0.000212344 -0.000135499 0.000098979 12 6 -0.000076393 0.000015093 0.000018115 13 6 -0.000040293 0.000001548 0.000098025 14 6 -0.000063258 -0.000095690 -0.000054844 15 6 -0.000019282 -0.000003249 -0.000087938 16 6 0.000071350 0.000044073 -0.000054364 17 6 0.000028824 0.000058509 0.000023476 18 1 -0.000009417 0.000005103 -0.000045798 19 1 0.000001377 0.000005824 0.000072028 20 1 -0.000003100 0.000001526 -0.000006793 21 1 -0.000001874 0.000016094 0.000056833 22 1 0.000035120 -0.000004056 -0.000100594 23 1 -0.000064803 0.000077187 0.000015331 24 1 0.000026009 0.000008025 0.000005364 25 1 0.000009779 -0.000016291 0.000016038 26 1 0.000629811 -0.000664748 -0.000011582 27 1 -0.000701123 -0.000087471 0.000110757 28 1 0.000097002 0.000819855 -0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819855 RMS 0.000202731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855814 RMS 0.000147167 Search for a local minimum. Step number 2 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-03 DEPred=-1.21D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6935D-01 Trust test= 9.61D-01 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01143 0.01539 0.01574 0.01826 Eigenvalues --- 0.01942 0.02005 0.02096 0.02133 0.02136 Eigenvalues --- 0.02148 0.02162 0.02169 0.02176 0.02177 Eigenvalues --- 0.02181 0.02188 0.02193 0.02197 0.02199 Eigenvalues --- 0.02207 0.02217 0.03364 0.07098 0.07166 Eigenvalues --- 0.15983 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.21996 0.22000 Eigenvalues --- 0.22000 0.22000 0.22936 0.23477 0.23992 Eigenvalues --- 0.24965 0.24983 0.25000 0.25000 0.31457 Eigenvalues --- 0.31784 0.31930 0.33244 0.33767 0.34829 Eigenvalues --- 0.35021 0.35048 0.35089 0.35108 0.35144 Eigenvalues --- 0.35299 0.35455 0.35555 0.35570 0.41984 Eigenvalues --- 0.42254 0.42263 0.42543 0.44180 0.45582 Eigenvalues --- 0.45938 0.46295 0.46402 0.46669 0.47022 Eigenvalues --- 0.47487 0.47516 0.75096 RFO step: Lambda=-6.25302709D-06 EMin= 6.90343216D-03 Quartic linear search produced a step of -0.04717. Iteration 1 RMS(Cart)= 0.00383746 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84804 -0.00004 -0.00013 0.00001 -0.00012 2.84792 R2 2.06586 0.00086 0.00255 -0.00027 0.00229 2.06814 R3 2.06422 0.00062 0.00195 -0.00037 0.00159 2.06581 R4 2.06858 0.00076 0.00229 -0.00028 0.00201 2.07059 R5 2.64568 -0.00034 0.00010 -0.00083 -0.00073 2.64495 R6 2.63479 0.00025 -0.00012 0.00064 0.00052 2.63531 R7 2.61979 0.00028 0.00008 0.00047 0.00055 2.62034 R8 2.05517 0.00000 0.00001 -0.00001 0.00000 2.05517 R9 2.64484 -0.00011 0.00013 -0.00037 -0.00024 2.64460 R10 2.05120 0.00002 -0.00009 0.00016 0.00008 2.05127 R11 2.64152 0.00016 0.00010 0.00022 0.00033 2.64185 R12 2.66223 0.00014 0.00001 0.00030 0.00031 2.66254 R13 2.63002 -0.00008 0.00003 -0.00020 -0.00016 2.62985 R14 2.05288 0.00001 -0.00024 0.00029 0.00005 2.05293 R15 2.05504 -0.00009 -0.00002 -0.00021 -0.00024 2.05480 R16 2.40678 -0.00003 0.00000 -0.00003 -0.00003 2.40674 R17 2.78086 -0.00008 -0.00001 -0.00020 -0.00021 2.78065 R18 2.07950 -0.00001 -0.00011 0.00009 -0.00001 2.07949 R19 2.64547 -0.00005 -0.00011 0.00002 -0.00009 2.64538 R20 2.63943 -0.00008 -0.00010 -0.00005 -0.00014 2.63928 R21 2.62236 -0.00004 0.00000 -0.00008 -0.00008 2.62228 R22 2.05075 0.00007 0.00027 -0.00011 0.00016 2.05091 R23 2.63862 -0.00008 -0.00010 -0.00006 -0.00016 2.63846 R24 2.05169 0.00004 0.00020 -0.00012 0.00008 2.05177 R25 2.63028 -0.00010 -0.00011 -0.00008 -0.00020 2.63008 R26 2.05193 -0.00001 0.00000 -0.00002 -0.00002 2.05191 R27 2.62984 -0.00003 -0.00001 -0.00006 -0.00007 2.62978 R28 2.05120 0.00003 0.00018 -0.00012 0.00006 2.05126 R29 2.05528 0.00003 0.00020 -0.00015 0.00005 2.05533 A1 1.94250 -0.00027 -0.00026 -0.00100 -0.00126 1.94125 A2 1.94481 -0.00040 -0.00064 -0.00186 -0.00251 1.94230 A3 1.94111 -0.00027 -0.00027 -0.00135 -0.00163 1.93948 A4 1.88375 0.00038 0.00030 0.00200 0.00230 1.88606 A5 1.87023 0.00037 0.00047 0.00208 0.00255 1.87279 A6 1.87814 0.00026 0.00048 0.00040 0.00088 1.87903 A7 2.10487 0.00011 -0.00011 0.00054 0.00042 2.10529 A8 2.11815 -0.00020 0.00012 -0.00091 -0.00079 2.11736 A9 2.05981 0.00010 -0.00001 0.00039 0.00038 2.06019 A10 2.11585 -0.00006 0.00002 -0.00029 -0.00027 2.11559 A11 2.08090 0.00005 0.00001 0.00023 0.00024 2.08114 A12 2.08638 0.00001 -0.00003 0.00006 0.00003 2.08641 A13 2.10009 0.00008 -0.00007 0.00042 0.00035 2.10044 A14 2.11553 -0.00005 0.00003 -0.00026 -0.00022 2.11530 A15 2.06743 -0.00003 0.00003 -0.00015 -0.00012 2.06731 A16 2.07517 -0.00012 0.00003 -0.00048 -0.00046 2.07471 A17 2.05903 0.00001 -0.00002 0.00005 0.00002 2.05905 A18 2.14842 0.00011 -0.00001 0.00042 0.00041 2.14883 A19 2.09758 0.00009 -0.00006 0.00049 0.00043 2.09801 A20 2.08713 0.00003 -0.00004 0.00032 0.00028 2.08741 A21 2.09792 -0.00013 0.00011 -0.00081 -0.00070 2.09722 A22 2.11727 -0.00010 0.00009 -0.00053 -0.00044 2.11682 A23 2.08348 0.00002 -0.00005 0.00010 0.00006 2.08354 A24 2.08240 0.00008 -0.00004 0.00043 0.00039 2.08278 A25 2.07347 0.00012 0.00001 0.00045 0.00046 2.07392 A26 2.13540 0.00002 0.00001 0.00008 0.00008 2.13548 A27 2.12460 0.00001 -0.00001 0.00011 0.00009 2.12470 A28 2.02308 -0.00002 0.00001 -0.00011 -0.00011 2.02297 A29 2.11344 -0.00004 0.00001 -0.00016 -0.00015 2.11329 A30 2.08386 0.00000 0.00002 -0.00006 -0.00003 2.08383 A31 2.08589 0.00004 -0.00003 0.00021 0.00018 2.08607 A32 2.09462 -0.00004 0.00001 -0.00015 -0.00014 2.09448 A33 2.06971 -0.00006 0.00005 -0.00046 -0.00040 2.06931 A34 2.11886 0.00010 -0.00006 0.00060 0.00054 2.11940 A35 2.09833 0.00000 0.00002 -0.00005 -0.00002 2.09831 A36 2.09120 0.00005 -0.00002 0.00030 0.00028 2.09148 A37 2.09365 -0.00004 0.00000 -0.00026 -0.00026 2.09339 A38 2.09470 0.00003 -0.00003 0.00017 0.00013 2.09484 A39 2.09399 -0.00002 0.00002 -0.00008 -0.00006 2.09393 A40 2.09449 -0.00002 0.00001 -0.00008 -0.00007 2.09442 A41 2.09098 -0.00001 0.00001 -0.00006 -0.00004 2.09094 A42 2.09885 -0.00006 0.00002 -0.00040 -0.00039 2.09846 A43 2.09335 0.00007 -0.00003 0.00046 0.00043 2.09378 A44 2.10185 -0.00003 0.00002 -0.00013 -0.00011 2.10174 A45 2.08528 -0.00002 0.00000 -0.00018 -0.00017 2.08511 A46 2.09606 0.00005 -0.00002 0.00030 0.00028 2.09634 D1 0.80674 0.00000 0.00025 -0.00341 -0.00317 0.80357 D2 -2.36404 0.00001 0.00012 -0.00289 -0.00277 -2.36681 D3 2.91038 0.00002 0.00002 -0.00282 -0.00280 2.90757 D4 -0.26040 0.00003 -0.00011 -0.00230 -0.00241 -0.26281 D5 -1.27726 -0.00010 0.00001 -0.00448 -0.00447 -1.28173 D6 1.83515 -0.00010 -0.00011 -0.00396 -0.00407 1.83108 D7 3.10953 0.00001 -0.00010 0.00098 0.00088 3.11041 D8 -0.02109 0.00000 -0.00014 0.00054 0.00040 -0.02069 D9 -0.00383 0.00001 0.00002 0.00049 0.00051 -0.00332 D10 -3.13446 0.00000 -0.00002 0.00005 0.00004 -3.13442 D11 -3.12429 -0.00002 0.00003 -0.00081 -0.00079 -3.12507 D12 0.00739 -0.00001 0.00006 -0.00075 -0.00069 0.00670 D13 -0.01115 -0.00001 -0.00010 -0.00030 -0.00040 -0.01154 D14 3.12053 -0.00001 -0.00007 -0.00023 -0.00030 3.12023 D15 0.02936 0.00000 0.00016 -0.00025 -0.00009 0.02927 D16 -3.12996 0.00000 -0.00022 0.00046 0.00024 -3.12972 D17 -3.12324 0.00001 0.00020 0.00019 0.00039 -3.12285 D18 0.00063 0.00001 -0.00018 0.00090 0.00073 0.00136 D19 -0.03936 -0.00001 -0.00026 -0.00017 -0.00043 -0.03979 D20 3.13736 0.00000 -0.00012 0.00041 0.00029 3.13764 D21 3.11947 -0.00001 0.00010 -0.00086 -0.00076 3.11872 D22 0.01301 0.00000 0.00024 -0.00028 -0.00004 0.01297 D23 0.02458 0.00002 0.00019 0.00035 0.00054 0.02511 D24 -3.08143 0.00001 0.00012 0.00039 0.00051 -3.08092 D25 3.12914 0.00000 0.00004 -0.00027 -0.00023 3.12891 D26 0.02313 -0.00001 -0.00002 -0.00023 -0.00025 0.02287 D27 -2.47281 -0.00005 0.00003 -0.00309 -0.00306 -2.47586 D28 0.70550 -0.00003 0.00018 -0.00247 -0.00229 0.70321 D29 0.00062 0.00000 -0.00001 -0.00012 -0.00013 0.00049 D30 -3.13107 -0.00001 -0.00004 -0.00018 -0.00022 -3.13129 D31 3.10641 0.00000 0.00005 -0.00013 -0.00008 3.10633 D32 -0.02528 0.00000 0.00002 -0.00020 -0.00018 -0.02545 D33 -3.10166 0.00006 0.00006 0.00280 0.00286 -3.09881 D34 0.05610 -0.00008 -0.00025 -0.00303 -0.00328 0.05282 D35 0.02315 -0.00007 -0.00011 -0.00374 -0.00385 0.01930 D36 -3.11811 -0.00008 -0.00012 -0.00384 -0.00396 -3.12208 D37 -3.13374 0.00005 0.00018 0.00178 0.00196 -3.13178 D38 0.00818 0.00005 0.00017 0.00167 0.00184 0.01003 D39 -3.13967 0.00000 -0.00001 -0.00002 -0.00004 -3.13971 D40 0.00188 -0.00001 0.00006 -0.00053 -0.00047 0.00141 D41 0.00159 0.00000 -0.00001 0.00008 0.00008 0.00167 D42 -3.14004 -0.00001 0.00007 -0.00043 -0.00036 -3.14040 D43 3.14107 0.00000 0.00000 -0.00009 -0.00010 3.14097 D44 0.00116 0.00000 -0.00010 0.00018 0.00008 0.00124 D45 -0.00020 0.00000 -0.00001 -0.00020 -0.00021 -0.00041 D46 -3.14011 0.00000 -0.00011 0.00007 -0.00003 -3.14014 D47 -0.00184 0.00000 0.00001 -0.00006 -0.00004 -0.00189 D48 -3.14122 0.00001 -0.00008 0.00039 0.00031 -3.14091 D49 3.13979 0.00001 -0.00006 0.00047 0.00041 3.14019 D50 0.00041 0.00001 -0.00015 0.00091 0.00076 0.00117 D51 0.00070 0.00000 0.00000 0.00014 0.00014 0.00084 D52 -3.14031 0.00000 0.00000 0.00008 0.00008 -3.14023 D53 3.14008 0.00000 0.00009 -0.00030 -0.00021 3.13986 D54 -0.00093 0.00000 0.00009 -0.00036 -0.00028 -0.00121 D55 0.00069 -0.00001 -0.00002 -0.00026 -0.00027 0.00042 D56 3.14145 0.00000 0.00010 -0.00028 -0.00018 3.14128 D57 -3.14148 -0.00001 -0.00002 -0.00019 -0.00021 3.14150 D58 -0.00072 0.00000 0.00010 -0.00021 -0.00011 -0.00084 D59 -0.00094 0.00001 0.00002 0.00028 0.00031 -0.00063 D60 3.13896 0.00001 0.00012 0.00001 0.00013 3.13909 D61 3.14148 0.00000 -0.00009 0.00030 0.00021 -3.14149 D62 -0.00180 0.00000 0.00000 0.00003 0.00003 -0.00177 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.013266 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-6.275494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001333 0.001993 -0.000993 2 6 0 0.002703 0.001208 1.506056 3 6 0 1.209039 0.002294 2.215820 4 6 0 1.227275 0.038564 3.601850 5 6 0 0.029093 0.039773 4.324932 6 6 0 -1.181360 0.052579 3.625599 7 6 0 -1.186285 0.033681 2.234078 8 1 0 -2.135697 0.053752 1.704408 9 1 0 -2.117323 0.110931 4.174006 10 7 0 0.105964 0.072518 5.731410 11 6 0 -0.727972 -0.612090 6.408095 12 6 0 -0.752012 -0.593593 7.879240 13 6 0 0.137984 0.205467 8.606601 14 6 0 0.097178 0.204010 9.993652 15 6 0 -0.831174 -0.590948 10.668643 16 6 0 -1.719327 -1.386469 9.950747 17 6 0 -1.678347 -1.386977 8.559732 18 1 0 -2.368506 -2.008495 7.993742 19 1 0 -2.442257 -2.006026 10.472075 20 1 0 -0.860370 -0.587997 11.754071 21 1 0 0.788345 0.825321 10.555006 22 1 0 0.850505 0.816675 8.061983 23 1 0 -1.471024 -1.263018 5.923237 24 1 0 2.163093 0.050419 4.151748 25 1 0 2.148053 -0.015921 1.667473 26 1 0 0.706634 -0.731303 -0.399491 27 1 0 -0.992945 -0.235204 -0.395308 28 1 0 0.287779 0.982225 -0.396139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507055 0.000000 3 C 2.525720 1.399647 0.000000 4 C 3.806743 2.427617 1.386624 0.000000 5 C 4.326197 2.819264 2.417030 1.399460 0.000000 6 C 3.814078 2.428396 2.775611 2.408793 1.398008 7 C 2.529952 1.394548 2.395599 2.774183 2.418439 8 H 2.732504 2.148223 3.383999 3.861359 3.399067 9 H 4.681870 3.409474 3.861474 3.393956 2.152892 10 N 5.733841 4.227217 3.685252 2.406972 1.408958 11 C 6.479315 4.993998 4.658826 3.481574 2.310334 12 C 7.938282 6.445220 6.022884 4.755341 3.693831 13 C 8.611126 7.104771 6.483096 5.124641 4.286258 14 C 9.997172 8.490545 7.859491 6.493045 5.671508 15 C 10.718271 9.219490 8.715768 7.387358 6.432770 16 C 10.193942 8.729481 8.386483 7.142946 6.061430 17 C 8.833325 7.382909 7.107201 5.920760 4.783775 18 H 8.576792 7.193859 7.087065 6.033971 4.837773 19 H 10.939626 9.507698 9.248301 8.052689 6.933991 20 H 11.801168 10.301159 9.777993 8.438575 7.508485 21 H 10.617466 9.120302 8.390256 7.011279 6.325138 22 H 8.148676 6.660625 5.913492 4.543148 3.904336 23 H 6.233518 4.825104 4.746441 3.789957 2.549940 24 H 4.683198 3.416049 2.158785 1.085488 2.141042 25 H 2.721022 2.151482 1.087549 2.143039 3.399291 26 H 1.094414 2.159444 2.762323 4.107857 4.834645 27 H 1.093180 2.159257 3.423906 4.580568 4.837442 28 H 1.095710 2.159168 2.937910 4.213914 4.821167 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 H 2.145166 1.087353 0.000000 9 H 1.086362 2.153165 2.470329 0.000000 10 N 2.468206 3.728639 4.608920 2.714773 0.000000 11 C 2.896486 4.248469 4.954767 2.728408 1.273594 12 C 4.323811 5.696483 6.360991 4.011133 2.406866 13 C 5.155039 6.510933 7.268626 4.974259 2.878442 14 C 6.496899 7.866847 8.586029 6.227436 4.264279 15 C 7.081047 8.465113 9.081571 6.657861 5.068992 16 C 6.509052 7.864346 8.381510 5.980915 4.823187 17 C 5.163816 6.501869 7.019996 4.655215 3.648739 18 H 4.973732 6.224296 6.622899 4.375550 3.946107 19 H 7.259611 8.579188 9.011585 6.652275 5.769548 20 H 8.159990 9.545835 10.150568 7.715298 6.135351 21 H 7.245243 8.588579 9.352991 7.047724 4.929446 22 H 4.939010 6.223027 7.065282 4.941906 2.557280 23 H 2.663426 3.920765 4.469250 2.316300 2.075415 24 H 3.385587 3.859542 4.946623 4.280901 2.593761 25 H 3.863151 3.382500 4.284476 4.948963 4.549014 26 H 4.514459 3.332271 3.622368 5.440678 6.212478 27 H 4.035594 2.650161 2.407942 4.718334 6.232092 28 H 4.381437 3.160798 3.338801 5.237356 6.197377 11 12 13 14 15 11 C 0.000000 12 C 1.471458 0.000000 13 C 2.500342 1.399873 0.000000 14 C 3.768702 2.414132 1.387652 0.000000 15 C 4.261849 2.790526 2.413620 1.396212 0.000000 16 C 3.759365 2.419812 2.791164 2.414779 1.391777 17 C 2.476530 1.396648 2.416017 2.782060 2.408084 18 H 2.674990 2.151305 3.399959 3.869680 3.395279 19 H 4.625771 3.402160 3.876641 3.400277 2.153294 20 H 5.347669 3.876350 3.396007 2.154820 1.085825 21 H 4.643516 3.397902 2.145569 1.085752 2.154431 22 H 2.695979 2.142501 1.085297 2.161992 3.406483 23 H 1.100418 2.188849 3.456270 4.602142 4.835283 24 H 3.726698 4.775645 4.896001 6.198342 7.200479 25 H 5.576777 6.879690 7.227786 8.577862 9.498816 26 H 6.958128 8.407378 9.072519 10.452927 11.175336 27 H 6.818985 8.285810 9.083368 10.455228 11.070851 28 H 7.061955 8.488008 9.037429 10.420639 11.231933 16 17 18 19 20 16 C 0.000000 17 C 1.391618 0.000000 18 H 2.153652 1.087635 0.000000 19 H 1.085478 2.150310 2.479432 0.000000 20 H 2.151126 3.392824 4.293293 2.481268 0.000000 21 H 3.397876 3.867809 4.955431 4.296533 2.480621 22 H 3.876250 3.391007 4.283489 4.961701 4.304848 23 H 4.037045 2.647538 2.376594 4.710338 5.901456 24 H 7.125041 6.021054 6.287720 8.086083 8.206352 25 H 9.243790 8.001523 8.024421 10.126820 10.541221 26 H 10.650913 9.294392 9.029622 11.389969 12.255004 27 H 10.435224 9.054784 8.684060 11.105689 12.155224 28 H 10.802649 9.470291 9.294642 11.597449 12.304936 21 22 23 24 25 21 H 0.000000 22 H 2.493814 0.000000 23 H 5.560503 3.780060 0.000000 24 H 6.594856 4.195232 4.250893 0.000000 25 H 9.030213 6.577735 5.724028 2.485206 0.000000 26 H 11.064844 8.603108 6.708339 4.842121 2.619504 27 H 11.144824 8.719549 6.419422 5.542371 3.764176 28 H 10.963703 8.478437 6.933183 5.006830 2.952188 26 27 28 26 H 0.000000 27 H 1.770509 0.000000 28 H 1.763982 1.767028 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.612908 -0.322004 -0.071543 2 6 0 -4.120465 -0.118037 -0.024368 3 6 0 -3.551361 1.085683 -0.455870 4 6 0 -2.183351 1.300330 -0.383743 5 6 0 -1.334219 0.295630 0.093794 6 6 0 -1.893650 -0.905337 0.540047 7 6 0 -3.269974 -1.102042 0.478785 8 1 0 -3.690897 -2.037789 0.838697 9 1 0 -1.251241 -1.671071 0.965657 10 7 0 0.047822 0.565591 0.141176 11 6 0 0.865729 -0.364647 -0.155014 12 6 0 2.324172 -0.184118 -0.080567 13 6 0 2.881636 1.026908 0.346392 14 6 0 4.260243 1.173438 0.405952 15 6 0 5.095824 0.115290 0.043272 16 6 0 4.547247 -1.091471 -0.380798 17 6 0 3.164852 -1.239096 -0.442373 18 1 0 2.730780 -2.179157 -0.775263 19 1 0 5.193712 -1.916235 -0.663833 20 1 0 6.174013 0.233988 0.092632 21 1 0 4.689628 2.113731 0.738118 22 1 0 2.213927 1.835910 0.624870 23 1 0 0.520259 -1.353430 -0.492472 24 1 0 -1.743450 2.238106 -0.708314 25 1 0 -4.197277 1.869105 -0.845491 26 1 0 -6.027238 0.003958 -1.030616 27 1 0 -5.874379 -1.373878 0.070704 28 1 0 -6.115245 0.254459 0.713269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6430751 0.2173420 0.2049929 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7364778235 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000006 -0.000040 Ang= -0.02 deg. 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(RM062X) = -595.802149769 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015256 -0.000030394 -0.000290764 2 6 0.000285371 -0.000037156 0.000166838 3 6 -0.000106488 -0.000035070 -0.000159962 4 6 -0.000099887 0.000035520 0.000142100 5 6 0.000130698 -0.000000486 0.000023098 6 6 -0.000012447 -0.000006014 -0.000120455 7 6 -0.000165161 0.000033688 0.000140688 8 1 0.000016699 0.000007355 -0.000002426 9 1 -0.000014057 0.000006947 -0.000022229 10 7 0.000056788 -0.000099510 -0.000004004 11 6 -0.000168972 0.000255283 -0.000022986 12 6 0.000045664 -0.000076087 0.000003700 13 6 0.000032893 -0.000000117 0.000050150 14 6 -0.000003746 0.000013430 -0.000031107 15 6 -0.000005137 -0.000005393 -0.000009885 16 6 -0.000013367 0.000008035 -0.000022269 17 6 0.000000154 -0.000011739 0.000014429 18 1 -0.000004607 0.000002126 -0.000015750 19 1 -0.000005137 0.000005003 0.000018281 20 1 0.000000069 -0.000000893 0.000004012 21 1 0.000003710 -0.000001105 0.000018376 22 1 -0.000000967 -0.000003636 -0.000025844 23 1 0.000055908 -0.000085467 0.000010997 24 1 0.000007290 -0.000014138 -0.000000577 25 1 0.000005910 -0.000005892 0.000022632 26 1 0.000015303 0.000014063 0.000054841 27 1 -0.000040317 -0.000015547 0.000034661 28 1 -0.000031423 0.000047194 0.000023455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290764 RMS 0.000076547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000178215 RMS 0.000035089 Search for a local minimum. Step number 3 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.23D-06 DEPred=-6.28D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 5.0454D-01 4.0973D-02 Trust test= 9.93D-01 RLast= 1.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00627 0.01137 0.01539 0.01542 0.01826 Eigenvalues --- 0.02002 0.02091 0.02131 0.02135 0.02147 Eigenvalues --- 0.02159 0.02168 0.02175 0.02176 0.02180 Eigenvalues --- 0.02187 0.02193 0.02195 0.02197 0.02207 Eigenvalues --- 0.02213 0.02444 0.03361 0.07074 0.07152 Eigenvalues --- 0.14507 0.15992 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21988 0.21999 Eigenvalues --- 0.22000 0.22005 0.22731 0.23448 0.23985 Eigenvalues --- 0.24572 0.24983 0.25000 0.25003 0.31099 Eigenvalues --- 0.31470 0.32010 0.33761 0.34827 0.34995 Eigenvalues --- 0.35045 0.35079 0.35107 0.35112 0.35288 Eigenvalues --- 0.35415 0.35452 0.35553 0.35829 0.41885 Eigenvalues --- 0.42259 0.42271 0.42544 0.44145 0.45097 Eigenvalues --- 0.45803 0.46182 0.46314 0.46545 0.47048 Eigenvalues --- 0.47415 0.47488 0.75092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.18243254D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04540 -0.04540 Iteration 1 RMS(Cart)= 0.00272169 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84792 0.00018 -0.00001 0.00057 0.00056 2.84848 R2 2.06814 -0.00002 0.00010 0.00028 0.00038 2.06853 R3 2.06581 0.00003 0.00007 0.00033 0.00040 2.06621 R4 2.07059 0.00003 0.00009 0.00039 0.00048 2.07108 R5 2.64495 -0.00011 -0.00003 -0.00040 -0.00043 2.64452 R6 2.63531 0.00013 0.00002 0.00041 0.00043 2.63574 R7 2.62034 0.00010 0.00003 0.00032 0.00034 2.62068 R8 2.05517 -0.00001 0.00000 -0.00002 -0.00002 2.05515 R9 2.64460 -0.00009 -0.00001 -0.00027 -0.00028 2.64431 R10 2.05127 0.00001 0.00000 0.00003 0.00003 2.05131 R11 2.64185 0.00007 0.00001 0.00022 0.00023 2.64209 R12 2.66254 -0.00001 0.00001 0.00003 0.00005 2.66259 R13 2.62985 -0.00009 -0.00001 -0.00023 -0.00024 2.62962 R14 2.05293 0.00000 0.00000 0.00002 0.00002 2.05295 R15 2.05480 -0.00001 -0.00001 -0.00008 -0.00009 2.05471 R16 2.40674 -0.00002 0.00000 -0.00004 -0.00004 2.40671 R17 2.78065 0.00000 -0.00001 -0.00003 -0.00004 2.78061 R18 2.07949 0.00001 0.00000 0.00002 0.00002 2.07951 R19 2.64538 0.00002 0.00000 0.00003 0.00003 2.64541 R20 2.63928 0.00000 -0.00001 -0.00002 -0.00002 2.63926 R21 2.62228 -0.00002 0.00000 -0.00005 -0.00005 2.62223 R22 2.05091 0.00001 0.00001 0.00005 0.00006 2.05098 R23 2.63846 0.00001 -0.00001 -0.00001 -0.00002 2.63844 R24 2.05177 0.00001 0.00000 0.00004 0.00005 2.05182 R25 2.63008 0.00000 -0.00001 -0.00003 -0.00004 2.63004 R26 2.05191 0.00000 0.00000 0.00001 0.00001 2.05192 R27 2.62978 -0.00001 0.00000 -0.00003 -0.00003 2.62975 R28 2.05126 0.00001 0.00000 0.00003 0.00004 2.05129 R29 2.05533 0.00001 0.00000 0.00003 0.00003 2.05537 A1 1.94125 -0.00005 -0.00006 -0.00048 -0.00054 1.94071 A2 1.94230 -0.00005 -0.00011 -0.00084 -0.00096 1.94135 A3 1.93948 -0.00003 -0.00007 -0.00049 -0.00056 1.93892 A4 1.88606 0.00006 0.00010 0.00080 0.00091 1.88696 A5 1.87279 0.00005 0.00012 0.00088 0.00100 1.87378 A6 1.87903 0.00003 0.00004 0.00025 0.00028 1.87931 A7 2.10529 0.00008 0.00002 0.00042 0.00044 2.10573 A8 2.11736 -0.00007 -0.00004 -0.00047 -0.00051 2.11685 A9 2.06019 -0.00001 0.00002 0.00004 0.00006 2.06025 A10 2.11559 0.00000 -0.00001 -0.00007 -0.00009 2.11550 A11 2.08114 0.00002 0.00001 0.00020 0.00021 2.08135 A12 2.08641 -0.00002 0.00000 -0.00013 -0.00013 2.08629 A13 2.10044 0.00002 0.00002 0.00016 0.00018 2.10062 A14 2.11530 -0.00002 -0.00001 -0.00012 -0.00013 2.11517 A15 2.06731 -0.00001 -0.00001 -0.00005 -0.00005 2.06726 A16 2.07471 -0.00002 -0.00002 -0.00018 -0.00020 2.07451 A17 2.05905 -0.00003 0.00000 -0.00009 -0.00009 2.05896 A18 2.14883 0.00004 0.00002 0.00027 0.00028 2.14912 A19 2.09801 0.00001 0.00002 0.00014 0.00016 2.09816 A20 2.08741 0.00002 0.00001 0.00020 0.00021 2.08763 A21 2.09722 -0.00003 -0.00003 -0.00034 -0.00037 2.09684 A22 2.11682 -0.00001 -0.00002 -0.00010 -0.00012 2.11670 A23 2.08354 -0.00001 0.00000 -0.00004 -0.00004 2.08350 A24 2.08278 0.00001 0.00002 0.00014 0.00016 2.08294 A25 2.07392 0.00004 0.00002 0.00025 0.00027 2.07419 A26 2.13548 0.00000 0.00000 -0.00002 -0.00002 2.13545 A27 2.12470 0.00002 0.00000 0.00010 0.00010 2.12479 A28 2.02297 -0.00001 0.00000 -0.00012 -0.00013 2.02284 A29 2.11329 -0.00001 -0.00001 -0.00006 -0.00007 2.11322 A30 2.08383 -0.00001 0.00000 -0.00004 -0.00005 2.08379 A31 2.08607 0.00001 0.00001 0.00010 0.00011 2.08618 A32 2.09448 -0.00001 -0.00001 -0.00006 -0.00006 2.09441 A33 2.06931 -0.00002 -0.00002 -0.00022 -0.00024 2.06907 A34 2.11940 0.00003 0.00002 0.00028 0.00030 2.11970 A35 2.09831 -0.00001 0.00000 -0.00005 -0.00005 2.09826 A36 2.09148 0.00002 0.00001 0.00017 0.00018 2.09166 A37 2.09339 -0.00001 -0.00001 -0.00012 -0.00013 2.09326 A38 2.09484 0.00002 0.00001 0.00010 0.00010 2.09494 A39 2.09393 -0.00001 0.00000 -0.00005 -0.00005 2.09388 A40 2.09442 -0.00001 0.00000 -0.00005 -0.00005 2.09437 A41 2.09094 0.00000 0.00000 -0.00003 -0.00004 2.09091 A42 2.09846 -0.00001 -0.00002 -0.00017 -0.00019 2.09827 A43 2.09378 0.00002 0.00002 0.00020 0.00022 2.09401 A44 2.10174 -0.00001 -0.00001 -0.00007 -0.00007 2.10167 A45 2.08511 -0.00001 -0.00001 -0.00009 -0.00010 2.08501 A46 2.09634 0.00002 0.00001 0.00016 0.00017 2.09651 D1 0.80357 -0.00002 -0.00014 -0.00400 -0.00414 0.79943 D2 -2.36681 -0.00002 -0.00013 -0.00435 -0.00447 -2.37128 D3 2.90757 -0.00001 -0.00013 -0.00388 -0.00401 2.90356 D4 -0.26281 -0.00002 -0.00011 -0.00423 -0.00434 -0.26715 D5 -1.28173 -0.00003 -0.00020 -0.00447 -0.00467 -1.28640 D6 1.83108 -0.00004 -0.00018 -0.00482 -0.00500 1.82608 D7 3.11041 -0.00001 0.00004 -0.00018 -0.00014 3.11027 D8 -0.02069 -0.00001 0.00002 -0.00029 -0.00027 -0.02097 D9 -0.00332 0.00000 0.00002 0.00017 0.00019 -0.00313 D10 -3.13442 0.00000 0.00000 0.00006 0.00006 -3.13436 D11 -3.12507 0.00000 -0.00004 0.00015 0.00012 -3.12495 D12 0.00670 0.00000 -0.00003 0.00001 -0.00002 0.00668 D13 -0.01154 0.00000 -0.00002 -0.00018 -0.00020 -0.01174 D14 3.12023 0.00000 -0.00001 -0.00032 -0.00034 3.11989 D15 0.02927 0.00000 0.00000 0.00007 0.00007 0.02934 D16 -3.12972 -0.00001 0.00001 -0.00022 -0.00021 -3.12993 D17 -3.12285 0.00000 0.00002 0.00019 0.00020 -3.12264 D18 0.00136 -0.00001 0.00003 -0.00011 -0.00008 0.00128 D19 -0.03979 0.00000 -0.00002 -0.00029 -0.00031 -0.04010 D20 3.13764 -0.00001 0.00001 -0.00018 -0.00016 3.13748 D21 3.11872 0.00000 -0.00003 -0.00001 -0.00004 3.11868 D22 0.01297 0.00000 0.00000 0.00011 0.00011 0.01308 D23 0.02511 0.00000 0.00002 0.00028 0.00030 0.02541 D24 -3.08092 0.00000 0.00002 0.00030 0.00032 -3.08060 D25 3.12891 0.00000 -0.00001 0.00014 0.00013 3.12904 D26 0.02287 0.00000 -0.00001 0.00017 0.00016 0.02303 D27 -2.47586 -0.00002 -0.00014 -0.00168 -0.00182 -2.47769 D28 0.70321 -0.00002 -0.00010 -0.00155 -0.00166 0.70155 D29 0.00049 0.00000 -0.00001 -0.00004 -0.00005 0.00044 D30 -3.13129 0.00000 -0.00001 0.00010 0.00009 -3.13120 D31 3.10633 0.00000 0.00000 -0.00005 -0.00006 3.10627 D32 -0.02545 0.00000 -0.00001 0.00009 0.00008 -0.02537 D33 -3.09881 -0.00009 0.00013 -0.00371 -0.00358 -3.10239 D34 0.05282 0.00005 -0.00015 0.00254 0.00239 0.05521 D35 0.01930 0.00006 -0.00017 0.00230 0.00212 0.02142 D36 -3.12208 0.00006 -0.00018 0.00210 0.00192 -3.12016 D37 -3.13178 -0.00007 0.00009 -0.00361 -0.00352 -3.13531 D38 0.01003 -0.00007 0.00008 -0.00381 -0.00372 0.00630 D39 -3.13971 -0.00001 0.00000 -0.00045 -0.00045 -3.14016 D40 0.00141 0.00000 -0.00002 -0.00028 -0.00031 0.00110 D41 0.00167 -0.00001 0.00000 -0.00025 -0.00025 0.00142 D42 -3.14040 0.00000 -0.00002 -0.00009 -0.00011 -3.14050 D43 3.14097 0.00001 0.00000 0.00045 0.00045 3.14142 D44 0.00124 0.00000 0.00000 0.00021 0.00021 0.00145 D45 -0.00041 0.00001 -0.00001 0.00026 0.00025 -0.00016 D46 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D47 -0.00189 0.00000 0.00000 0.00014 0.00014 -0.00175 D48 -3.14091 0.00000 0.00001 0.00015 0.00016 -3.14075 D49 3.14019 0.00000 0.00002 -0.00003 -0.00001 3.14018 D50 0.00117 0.00000 0.00003 -0.00002 0.00001 0.00118 D51 0.00084 0.00000 0.00001 -0.00003 -0.00003 0.00081 D52 -3.14023 0.00000 0.00000 -0.00005 -0.00004 -3.14028 D53 3.13986 0.00000 -0.00001 -0.00004 -0.00005 3.13982 D54 -0.00121 0.00000 -0.00001 -0.00005 -0.00006 -0.00127 D55 0.00042 0.00000 -0.00001 0.00004 0.00002 0.00045 D56 3.14128 0.00000 -0.00001 0.00001 0.00000 3.14128 D57 3.14150 0.00000 -0.00001 0.00005 0.00004 3.14154 D58 -0.00084 0.00000 -0.00001 0.00002 0.00002 -0.00082 D59 -0.00063 0.00000 0.00001 -0.00015 -0.00014 -0.00077 D60 3.13909 0.00000 0.00001 0.00010 0.00010 3.13919 D61 -3.14149 0.00000 0.00001 -0.00012 -0.00011 3.14159 D62 -0.00177 0.00000 0.00000 0.00013 0.00013 -0.00164 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012411 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-1.319333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000168 0.000474 -0.001463 2 6 0 0.003621 0.000546 1.505886 3 6 0 1.209170 0.002907 2.216531 4 6 0 1.226115 0.040146 3.602734 5 6 0 0.027530 0.040989 4.324858 6 6 0 -1.182384 0.052824 3.624329 7 6 0 -1.186225 0.032979 2.232943 8 1 0 -2.135106 0.052386 1.702395 9 1 0 -2.119009 0.111186 4.171629 10 7 0 0.103477 0.074560 5.731392 11 6 0 -0.731578 -0.608500 6.408226 12 6 0 -0.753413 -0.592160 7.879409 13 6 0 0.138481 0.205005 8.606556 14 6 0 0.099382 0.201940 9.993626 15 6 0 -0.828997 -0.592855 10.668754 16 6 0 -1.718916 -1.386574 9.951087 17 6 0 -1.679676 -1.385490 8.560038 18 1 0 -2.371216 -2.005470 7.994012 19 1 0 -2.441777 -2.005910 10.472813 20 1 0 -0.856819 -0.591191 11.754225 21 1 0 0.791822 0.821816 10.555046 22 1 0 0.850873 0.816018 8.061484 23 1 0 -1.473764 -1.260685 5.923700 24 1 0 2.161510 0.052796 4.153370 25 1 0 2.148755 -0.015192 1.669184 26 1 0 0.712133 -0.729877 -0.398802 27 1 0 -0.990716 -0.241771 -0.395131 28 1 0 0.284271 0.982476 -0.396558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507353 0.000000 3 C 2.526102 1.399418 0.000000 4 C 3.807198 2.427516 1.386806 0.000000 5 C 4.326597 2.819364 2.417181 1.399311 0.000000 6 C 3.814123 2.428404 2.775593 2.408630 1.398132 7 C 2.530050 1.394775 2.395640 2.774124 2.418548 8 H 2.732255 2.148361 3.383927 3.861249 3.399182 9 H 4.681652 3.409397 3.861464 3.393898 2.153146 10 N 5.734264 4.227334 3.685367 2.406800 1.408983 11 C 6.480001 4.994436 4.659466 3.481967 2.310520 12 C 7.938970 6.445635 6.022792 4.754818 3.693993 13 C 8.611560 7.104894 6.482255 5.123316 4.286275 14 C 9.997611 8.490669 7.858399 6.491472 5.671507 15 C 10.718819 9.219736 8.714879 7.385988 6.432761 16 C 10.194725 8.729987 8.386161 7.142152 6.061556 17 C 8.834143 7.383472 7.107261 5.920383 4.783947 18 H 8.577581 7.194424 7.087455 6.033959 4.837837 19 H 10.940710 9.508503 9.248294 8.052190 6.934308 20 H 11.801725 10.301407 9.776956 8.437062 7.508477 21 H 10.617966 9.120474 8.389017 7.009583 6.325272 22 H 8.148616 6.660233 5.912106 4.541282 3.903965 23 H 6.234626 4.826019 4.747410 3.790567 2.550399 24 H 4.683672 3.415902 2.158885 1.085506 2.140892 25 H 2.721715 2.151398 1.087537 2.143115 3.399317 26 H 1.094617 2.159477 2.761157 4.107238 4.834861 27 H 1.093393 2.159001 3.423470 4.580037 4.836845 28 H 1.095966 2.159222 2.939937 4.215375 4.821211 6 7 8 9 10 6 C 0.000000 7 C 1.391533 0.000000 8 H 2.145113 1.087305 0.000000 9 H 1.086375 2.152837 2.469987 0.000000 10 N 2.468527 3.728834 4.609182 2.715446 0.000000 11 C 2.896663 4.248669 4.954948 2.728603 1.273575 12 C 4.325012 5.697430 6.362392 4.013375 2.406814 13 C 5.156591 6.512095 7.270484 4.977313 2.878335 14 C 6.498700 7.868261 8.588353 6.230982 4.264139 15 C 7.082775 8.466533 9.083934 6.661263 5.068776 16 C 6.510576 7.865663 8.383600 5.983769 4.823055 17 C 5.165005 6.502898 7.021551 4.657380 3.648646 18 H 4.974337 6.224902 6.623819 4.376580 3.945894 19 H 7.261280 8.580731 9.013927 6.655163 5.769554 20 H 8.161860 9.547404 10.153202 7.718952 6.135138 21 H 7.247322 8.590246 9.355659 7.051662 4.929487 22 H 4.940137 6.223730 7.066627 4.944488 2.556891 23 H 2.664079 3.921471 4.470006 2.316921 2.075464 24 H 3.385486 3.859503 4.946533 4.280956 2.593477 25 H 3.863122 3.382637 4.284522 4.948941 4.548929 26 H 4.515241 3.333436 3.624049 5.441654 6.212637 27 H 4.034796 2.649619 2.407440 4.717300 6.231501 28 H 4.379824 3.158825 3.335274 5.234810 6.197480 11 12 13 14 15 11 C 0.000000 12 C 1.471436 0.000000 13 C 2.500290 1.399889 0.000000 14 C 3.768607 2.414076 1.387624 0.000000 15 C 4.261670 2.790368 2.413556 1.396204 0.000000 16 C 3.759269 2.419740 2.791202 2.414828 1.391758 17 C 2.476469 1.396636 2.416098 2.782113 2.408029 18 H 2.674818 2.151248 3.399998 3.869751 3.395315 19 H 4.625841 3.402206 3.876698 3.400252 2.153178 20 H 5.347494 3.876196 3.395935 2.154783 1.085829 21 H 4.643562 3.397956 2.145675 1.085777 2.154362 22 H 2.695675 2.142393 1.085330 2.162174 3.406573 23 H 1.100431 2.188751 3.456196 4.601994 4.835003 24 H 3.727150 4.774527 4.893534 6.195417 7.197931 25 H 5.577352 6.879126 7.226121 8.575745 9.496998 26 H 6.959502 8.408067 9.071911 10.452096 11.175180 27 H 6.818160 8.285354 9.083230 10.455212 11.070635 28 H 7.061744 8.488103 9.037797 10.421100 11.232192 16 17 18 19 20 16 C 0.000000 17 C 1.391603 0.000000 18 H 2.153757 1.087653 0.000000 19 H 1.085497 2.150448 2.479805 0.000000 20 H 2.151081 3.392762 4.293342 2.481036 0.000000 21 H 3.397875 3.867887 4.955527 4.296389 2.480451 22 H 3.876315 3.390998 4.283363 4.961786 4.304972 23 H 4.036805 2.647311 2.376198 4.710290 5.901175 24 H 7.123413 6.020141 6.287495 8.084793 8.203537 25 H 9.242808 8.001155 8.024637 10.126195 10.539133 26 H 10.651829 9.295774 9.031806 11.391551 12.254670 27 H 10.434801 9.054160 8.682979 11.105402 12.155117 28 H 10.802727 9.470214 9.294143 11.597629 12.305285 21 22 23 24 25 21 H 0.000000 22 H 2.494267 0.000000 23 H 5.560490 3.779781 0.000000 24 H 6.591577 4.192092 4.251413 0.000000 25 H 9.027757 6.575479 5.724929 2.485150 0.000000 26 H 11.063493 8.601482 6.710734 4.841027 2.617484 27 H 11.145179 8.719215 6.418656 5.541855 3.764175 28 H 10.964535 8.478633 6.933118 5.009009 2.956168 26 27 28 26 H 0.000000 27 H 1.771428 0.000000 28 H 1.765000 1.767591 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613415 -0.320739 -0.074198 2 6 0 -4.120669 -0.117057 -0.025875 3 6 0 -3.550613 1.086618 -0.455495 4 6 0 -2.182357 1.300355 -0.381854 5 6 0 -1.334183 0.294829 0.095210 6 6 0 -1.894876 -0.906256 0.539947 7 6 0 -3.271119 -1.102193 0.477285 8 1 0 -3.692992 -2.037894 0.836062 9 1 0 -1.253557 -1.672906 0.965584 10 7 0 0.047964 0.564153 0.143847 11 6 0 0.865973 -0.366484 -0.150717 12 6 0 2.324391 -0.184835 -0.078980 13 6 0 2.881641 1.027046 0.345878 14 6 0 4.260213 1.174450 0.403411 15 6 0 5.095871 0.116410 0.040626 16 6 0 4.547515 -1.091119 -0.381478 17 6 0 3.165145 -1.239655 -0.441027 18 1 0 2.731023 -2.180297 -0.772268 19 1 0 5.194310 -1.915643 -0.664533 20 1 0 6.174058 0.235818 0.088360 21 1 0 4.689681 2.115267 0.734063 22 1 0 2.213551 1.835758 0.624416 23 1 0 0.520791 -1.354772 -0.489958 24 1 0 -1.741668 2.238202 -0.705213 25 1 0 -4.195546 1.870895 -0.844992 26 1 0 -6.027215 0.010448 -1.031941 27 1 0 -5.873991 -1.373752 0.062805 28 1 0 -6.115287 0.251585 0.714289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6431297 0.2173332 0.2049690 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7196700464 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000016 0.000026 Ang= -0.01 deg. 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(RM062X) = -595.802150718 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008867 0.000011116 -0.000101814 2 6 0.000060121 -0.000014884 0.000035389 3 6 -0.000038948 -0.000046835 -0.000012632 4 6 -0.000010061 0.000001270 0.000055502 5 6 0.000013946 0.000059337 0.000015039 6 6 -0.000054795 -0.000005605 -0.000062012 7 6 0.000032238 0.000031068 0.000086391 8 1 -0.000015998 -0.000000586 -0.000010537 9 1 0.000004982 0.000000754 0.000006877 10 7 0.000002831 0.000020868 -0.000044841 11 6 0.000148820 -0.000193852 -0.000033508 12 6 -0.000062380 0.000076396 0.000002171 13 6 0.000011942 0.000011592 0.000001390 14 6 0.000020625 0.000017132 -0.000004495 15 6 -0.000005493 -0.000001573 0.000015411 16 6 -0.000010663 -0.000017391 0.000007186 17 6 -0.000018389 0.000001641 -0.000001950 18 1 -0.000004829 0.000006426 0.000001430 19 1 -0.000002792 0.000003125 -0.000007438 20 1 -0.000001883 0.000001970 0.000000704 21 1 0.000002988 -0.000008948 -0.000002674 22 1 -0.000007488 -0.000005068 0.000009120 23 1 -0.000050720 0.000061776 0.000002211 24 1 -0.000000582 -0.000006683 -0.000004191 25 1 0.000006197 -0.000002725 0.000012934 26 1 -0.000116758 0.000160096 0.000024669 27 1 0.000140616 -0.000005572 -0.000006990 28 1 -0.000052396 -0.000154846 0.000016657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193852 RMS 0.000050282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192979 RMS 0.000032280 Search for a local minimum. Step number 4 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.48D-07 DEPred=-1.32D-06 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 5.0454D-01 4.0915D-02 Trust test= 7.19D-01 RLast= 1.36D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00368 0.01133 0.01514 0.01541 0.01827 Eigenvalues --- 0.02015 0.02099 0.02131 0.02134 0.02149 Eigenvalues --- 0.02164 0.02169 0.02174 0.02176 0.02181 Eigenvalues --- 0.02187 0.02193 0.02197 0.02202 0.02207 Eigenvalues --- 0.02219 0.03258 0.04183 0.07126 0.07204 Eigenvalues --- 0.15422 0.15989 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16642 0.21979 0.22000 Eigenvalues --- 0.22003 0.22007 0.22832 0.23424 0.23963 Eigenvalues --- 0.24264 0.24982 0.25001 0.25063 0.31025 Eigenvalues --- 0.31472 0.32000 0.33759 0.34733 0.34891 Eigenvalues --- 0.35005 0.35047 0.35088 0.35106 0.35296 Eigenvalues --- 0.35333 0.35470 0.35556 0.36751 0.41818 Eigenvalues --- 0.42155 0.42263 0.42543 0.43892 0.44561 Eigenvalues --- 0.45770 0.46179 0.46317 0.46588 0.47037 Eigenvalues --- 0.47485 0.47643 0.75090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.36249062D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77911 0.31160 -0.09071 Iteration 1 RMS(Cart)= 0.00239938 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84848 0.00007 -0.00014 0.00054 0.00040 2.84889 R2 2.06853 -0.00019 0.00012 -0.00041 -0.00029 2.06824 R3 2.06621 -0.00012 0.00005 -0.00017 -0.00012 2.06610 R4 2.07108 -0.00016 0.00008 -0.00024 -0.00016 2.07091 R5 2.64452 -0.00001 0.00003 -0.00029 -0.00026 2.64426 R6 2.63574 0.00002 -0.00005 0.00031 0.00026 2.63600 R7 2.62068 0.00001 -0.00003 0.00022 0.00019 2.62087 R8 2.05515 0.00000 0.00000 -0.00002 -0.00001 2.05513 R9 2.64431 -0.00004 0.00004 -0.00025 -0.00021 2.64410 R10 2.05131 0.00000 0.00000 0.00002 0.00002 2.05133 R11 2.64209 0.00002 -0.00002 0.00017 0.00015 2.64224 R12 2.66259 -0.00005 0.00002 -0.00007 -0.00005 2.66254 R13 2.62962 -0.00005 0.00004 -0.00023 -0.00020 2.62942 R14 2.05295 0.00000 0.00000 0.00003 0.00002 2.05298 R15 2.05471 0.00002 0.00000 -0.00001 -0.00001 2.05470 R16 2.40671 0.00000 0.00001 -0.00002 -0.00002 2.40669 R17 2.78061 0.00002 -0.00001 0.00003 0.00002 2.78063 R18 2.07951 0.00000 -0.00001 0.00001 0.00001 2.07952 R19 2.64541 0.00002 -0.00002 0.00005 0.00004 2.64545 R20 2.63926 0.00001 -0.00001 0.00002 0.00001 2.63927 R21 2.62223 0.00000 0.00000 -0.00003 -0.00002 2.62220 R22 2.05098 -0.00001 0.00000 0.00000 0.00000 2.05097 R23 2.63844 0.00002 -0.00001 0.00004 0.00003 2.63847 R24 2.05182 0.00000 0.00000 0.00001 0.00001 2.05183 R25 2.63004 0.00002 -0.00001 0.00002 0.00001 2.63005 R26 2.05192 0.00000 0.00000 0.00001 0.00000 2.05192 R27 2.62975 0.00001 0.00000 -0.00001 0.00000 2.62974 R28 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R29 2.05537 0.00000 0.00000 0.00001 0.00000 2.05537 A1 1.94071 0.00004 0.00001 -0.00013 -0.00013 1.94058 A2 1.94135 0.00006 -0.00002 -0.00020 -0.00022 1.94113 A3 1.93892 0.00004 -0.00002 -0.00011 -0.00013 1.93878 A4 1.88696 -0.00006 0.00001 0.00023 0.00023 1.88720 A5 1.87378 -0.00005 0.00001 0.00024 0.00025 1.87404 A6 1.87931 -0.00004 0.00002 0.00000 0.00002 1.87933 A7 2.10573 0.00003 -0.00006 0.00037 0.00031 2.10605 A8 2.11685 -0.00001 0.00004 -0.00035 -0.00031 2.11654 A9 2.06025 -0.00002 0.00002 -0.00003 -0.00001 2.06024 A10 2.11550 0.00001 -0.00001 -0.00002 -0.00003 2.11548 A11 2.08135 0.00001 -0.00003 0.00018 0.00015 2.08150 A12 2.08629 -0.00002 0.00003 -0.00016 -0.00013 2.08616 A13 2.10062 -0.00001 -0.00001 0.00008 0.00007 2.10069 A14 2.11517 0.00000 0.00001 -0.00008 -0.00007 2.11510 A15 2.06726 0.00001 0.00000 0.00000 0.00000 2.06726 A16 2.07451 0.00002 0.00000 -0.00006 -0.00006 2.07445 A17 2.05896 -0.00003 0.00002 -0.00013 -0.00011 2.05885 A18 2.14912 0.00001 -0.00003 0.00020 0.00018 2.14930 A19 2.09816 -0.00002 0.00000 0.00003 0.00003 2.09820 A20 2.08763 0.00000 -0.00002 0.00013 0.00010 2.08773 A21 2.09684 0.00002 0.00002 -0.00015 -0.00013 2.09671 A22 2.11670 0.00002 -0.00001 0.00000 -0.00001 2.11669 A23 2.08350 -0.00001 0.00001 -0.00006 -0.00005 2.08345 A24 2.08294 -0.00001 0.00000 0.00006 0.00006 2.08300 A25 2.07419 -0.00003 -0.00002 0.00006 0.00004 2.07423 A26 2.13545 0.00000 0.00001 0.00000 0.00001 2.13547 A27 2.12479 0.00000 -0.00001 0.00009 0.00008 2.12487 A28 2.02284 0.00000 0.00002 -0.00009 -0.00006 2.02277 A29 2.11322 0.00001 0.00000 -0.00002 -0.00002 2.11320 A30 2.08379 0.00000 0.00001 -0.00004 -0.00004 2.08375 A31 2.08618 0.00000 -0.00001 0.00006 0.00005 2.08623 A32 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09439 A33 2.06907 0.00000 0.00002 -0.00013 -0.00012 2.06895 A34 2.11970 -0.00001 -0.00002 0.00016 0.00014 2.11985 A35 2.09826 0.00000 0.00001 -0.00004 -0.00003 2.09823 A36 2.09166 0.00000 -0.00001 0.00011 0.00009 2.09175 A37 2.09326 0.00000 0.00001 -0.00007 -0.00006 2.09319 A38 2.09494 0.00000 -0.00001 0.00007 0.00006 2.09500 A39 2.09388 0.00000 0.00001 -0.00004 -0.00003 2.09385 A40 2.09437 0.00000 0.00000 -0.00003 -0.00002 2.09434 A41 2.09091 0.00000 0.00000 -0.00003 -0.00002 2.09088 A42 2.09827 0.00001 0.00001 -0.00008 -0.00007 2.09820 A43 2.09401 0.00000 -0.00001 0.00011 0.00010 2.09410 A44 2.10167 0.00000 0.00001 -0.00003 -0.00003 2.10164 A45 2.08501 0.00000 0.00001 -0.00006 -0.00005 2.08495 A46 2.09651 0.00000 -0.00001 0.00009 0.00008 2.09659 D1 0.79943 -0.00003 0.00063 -0.00530 -0.00467 0.79475 D2 -2.37128 -0.00003 0.00074 -0.00566 -0.00493 -2.37621 D3 2.90356 -0.00003 0.00063 -0.00524 -0.00461 2.89895 D4 -0.26715 -0.00003 0.00074 -0.00560 -0.00486 -0.27201 D5 -1.28640 -0.00001 0.00063 -0.00545 -0.00482 -1.29122 D6 1.82608 -0.00002 0.00074 -0.00581 -0.00507 1.82100 D7 3.11027 -0.00001 0.00011 -0.00038 -0.00027 3.11000 D8 -0.02097 0.00000 0.00010 -0.00035 -0.00026 -0.02122 D9 -0.00313 0.00000 0.00000 -0.00002 -0.00002 -0.00315 D10 -3.13436 0.00000 -0.00001 0.00000 -0.00001 -3.13437 D11 -3.12495 0.00001 -0.00010 0.00039 0.00030 -3.12466 D12 0.00668 0.00001 -0.00006 0.00026 0.00020 0.00688 D13 -0.01174 0.00001 0.00001 0.00005 0.00005 -0.01169 D14 3.11989 0.00000 0.00005 -0.00009 -0.00004 3.11985 D15 0.02934 0.00000 -0.00002 0.00000 -0.00002 0.02932 D16 -3.12993 0.00000 0.00007 -0.00018 -0.00011 -3.13004 D17 -3.12264 0.00000 -0.00001 -0.00002 -0.00003 -3.12268 D18 0.00128 0.00000 0.00008 -0.00021 -0.00012 0.00116 D19 -0.04010 0.00000 0.00003 0.00000 0.00003 -0.04007 D20 3.13748 -0.00001 0.00006 -0.00040 -0.00034 3.13714 D21 3.11868 0.00001 -0.00006 0.00018 0.00012 3.11880 D22 0.01308 -0.00001 -0.00003 -0.00022 -0.00025 0.01283 D23 0.02541 0.00000 -0.00002 0.00002 0.00000 0.02541 D24 -3.08060 -0.00001 -0.00003 -0.00004 -0.00007 -3.08067 D25 3.12904 0.00001 -0.00005 0.00043 0.00038 3.12943 D26 0.02303 0.00001 -0.00006 0.00038 0.00032 0.02335 D27 -2.47769 -0.00001 0.00013 -0.00158 -0.00145 -2.47914 D28 0.70155 -0.00002 0.00016 -0.00200 -0.00184 0.69971 D29 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D30 -3.13120 0.00000 -0.00004 0.00009 0.00005 -3.13114 D31 3.10627 0.00000 0.00001 0.00002 0.00003 3.10630 D32 -0.02537 0.00000 -0.00003 0.00016 0.00012 -0.02525 D33 -3.10239 0.00009 0.00105 0.00043 0.00149 -3.10090 D34 0.05521 -0.00003 -0.00083 -0.00001 -0.00083 0.05438 D35 0.02142 -0.00007 -0.00082 -0.00102 -0.00184 0.01958 D36 -3.12016 -0.00006 -0.00078 -0.00093 -0.00172 -3.12188 D37 -3.13531 0.00005 0.00096 -0.00061 0.00035 -3.13496 D38 0.00630 0.00006 0.00099 -0.00052 0.00047 0.00678 D39 -3.14016 0.00001 0.00010 0.00006 0.00016 -3.14000 D40 0.00110 0.00001 0.00002 0.00004 0.00007 0.00117 D41 0.00142 0.00000 0.00006 -0.00003 0.00003 0.00145 D42 -3.14050 0.00000 -0.00001 -0.00005 -0.00006 -3.14056 D43 3.14142 -0.00001 -0.00011 -0.00006 -0.00017 3.14125 D44 0.00145 -0.00001 -0.00004 -0.00010 -0.00013 0.00131 D45 -0.00016 0.00000 -0.00007 0.00003 -0.00004 -0.00020 D46 -3.14013 0.00000 -0.00001 -0.00001 -0.00001 -3.14014 D47 -0.00175 0.00000 -0.00003 0.00002 -0.00001 -0.00176 D48 -3.14075 0.00000 -0.00001 -0.00006 -0.00006 -3.14082 D49 3.14018 0.00000 0.00004 0.00004 0.00008 3.14026 D50 0.00118 0.00000 0.00007 -0.00004 0.00003 0.00120 D51 0.00081 0.00000 0.00002 -0.00001 0.00000 0.00082 D52 -3.14028 0.00000 0.00002 -0.00004 -0.00002 -3.14030 D53 3.13982 0.00000 -0.00001 0.00007 0.00006 3.13988 D54 -0.00127 0.00000 -0.00001 0.00004 0.00003 -0.00124 D55 0.00045 0.00000 -0.00003 0.00001 -0.00002 0.00043 D56 3.14128 0.00000 -0.00002 -0.00002 -0.00003 3.14124 D57 3.14154 0.00000 -0.00003 0.00004 0.00001 3.14155 D58 -0.00082 0.00000 -0.00001 0.00001 0.00000 -0.00082 D59 -0.00077 0.00000 0.00006 -0.00002 0.00004 -0.00073 D60 3.13919 0.00000 -0.00001 0.00002 0.00000 3.13920 D61 3.14159 0.00000 0.00004 0.00001 0.00005 -3.14155 D62 -0.00164 0.00000 -0.00003 0.00005 0.00002 -0.00162 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012586 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-7.337413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000412 0.001206 -0.001641 2 6 0 0.003832 0.000529 1.505918 3 6 0 1.209410 0.003919 2.216243 4 6 0 1.226574 0.040810 3.602553 5 6 0 0.028270 0.040278 4.324927 6 6 0 -1.181864 0.051062 3.624600 7 6 0 -1.186005 0.031545 2.233314 8 1 0 -2.134989 0.050172 1.702932 9 1 0 -2.118510 0.108287 4.172012 10 7 0 0.104701 0.073131 5.731424 11 6 0 -0.730544 -0.609693 6.408246 12 6 0 -0.753039 -0.592599 7.879422 13 6 0 0.139886 0.203426 8.606591 14 6 0 0.100245 0.200954 9.993633 15 6 0 -0.829708 -0.592097 10.668675 16 6 0 -1.720652 -1.384661 9.950996 17 6 0 -1.680884 -1.384163 8.559964 18 1 0 -2.373178 -2.003207 7.993832 19 1 0 -2.444662 -2.002611 10.472773 20 1 0 -0.857932 -0.589989 11.754138 21 1 0 0.793468 0.819848 10.555175 22 1 0 0.853470 0.812964 8.061430 23 1 0 -1.473858 -1.260615 5.923746 24 1 0 2.162105 0.054154 4.152959 25 1 0 2.148976 -0.013070 1.668842 26 1 0 0.715520 -0.724721 -0.399541 27 1 0 -0.990119 -0.246546 -0.394674 28 1 0 0.277611 0.985060 -0.396214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507566 0.000000 3 C 2.526398 1.399282 0.000000 4 C 3.807529 2.427467 1.386907 0.000000 5 C 4.326840 2.819395 2.417221 1.399199 0.000000 6 C 3.814176 2.428424 2.775587 2.408561 1.398213 7 C 2.530133 1.394911 2.395635 2.774066 2.418550 8 H 2.732102 2.148449 3.383878 3.861185 3.399212 9 H 4.681579 3.409399 3.861473 3.393880 2.153293 10 N 5.734480 4.227333 3.685332 2.406603 1.408956 11 C 6.480197 4.994447 4.659703 3.482152 2.310516 12 C 7.939157 6.445635 6.023175 4.755175 3.693970 13 C 8.611750 7.104874 6.482301 5.123254 4.286225 14 C 9.997777 8.490628 7.858554 6.491546 5.671440 15 C 10.718927 9.219659 8.715322 7.386403 6.432664 16 C 10.194843 8.729944 8.386884 7.142887 6.061504 17 C 8.834269 7.383441 7.107979 5.921130 4.783908 18 H 8.577603 7.194314 7.088302 6.034861 4.837732 19 H 10.940886 9.508532 9.249254 8.053165 6.934321 20 H 11.801830 10.301327 9.777426 8.437500 7.508380 21 H 10.618230 9.120519 8.389073 7.009525 6.325287 22 H 8.148693 6.660081 5.911638 4.540597 3.903775 23 H 6.234857 4.826101 4.748110 3.791303 2.550478 24 H 4.684014 3.415822 2.158939 1.085515 2.140798 25 H 2.722240 2.151365 1.087530 2.143121 3.399269 26 H 1.094465 2.159459 2.759922 4.106576 4.835094 27 H 1.093332 2.158990 3.423090 4.579752 4.836736 28 H 1.095880 2.159250 2.942077 4.216904 4.821199 6 7 8 9 10 6 C 0.000000 7 C 1.391430 0.000000 8 H 2.145054 1.087300 0.000000 9 H 1.086388 2.152674 2.469818 0.000000 10 N 2.468693 3.728864 4.609283 2.715818 0.000000 11 C 2.896373 4.248376 4.954581 2.728130 1.273566 12 C 4.324546 5.696978 6.361758 4.012561 2.406825 13 C 5.156595 6.512004 7.270423 4.977439 2.878333 14 C 6.498527 7.868017 8.588057 6.230790 4.264128 15 C 7.082137 8.465884 9.082996 6.660194 5.068737 16 C 6.509599 7.864738 8.382182 5.981960 4.823054 17 C 5.163982 6.501972 7.020144 4.655432 3.648651 18 H 4.972870 6.223597 6.621822 4.373737 3.945827 19 H 7.260145 8.579668 9.012210 6.652959 5.769605 20 H 8.161204 9.546729 10.152212 7.717855 6.135101 21 H 7.247472 8.590292 9.355772 7.052001 4.929560 22 H 4.940500 6.223907 7.067053 4.945383 2.556743 23 H 2.663049 3.920692 4.468839 2.314744 2.075504 24 H 3.385454 3.859454 4.946479 4.280999 2.593227 25 H 3.863108 3.382709 4.284567 4.948942 4.548744 26 H 4.516151 3.334615 3.625776 5.442860 6.212761 27 H 4.034836 2.649911 2.408053 4.717392 6.231365 28 H 4.378284 3.156862 3.331826 5.232476 6.197537 11 12 13 14 15 11 C 0.000000 12 C 1.471447 0.000000 13 C 2.500306 1.399910 0.000000 14 C 3.768601 2.414065 1.387611 0.000000 15 C 4.261619 2.790307 2.413537 1.396218 0.000000 16 C 3.759250 2.419722 2.791245 2.414882 1.391762 17 C 2.476457 1.396641 2.416157 2.782161 2.408014 18 H 2.674735 2.151222 3.400029 3.869800 3.395337 19 H 4.625884 3.402233 3.876742 3.400268 2.153138 20 H 5.347445 3.876136 3.395909 2.154778 1.085832 21 H 4.643621 3.397992 2.145723 1.085780 2.154338 22 H 2.695565 2.142337 1.085329 2.162247 3.406613 23 H 1.100435 2.188720 3.456190 4.601953 4.834894 24 H 3.727523 4.775236 4.893515 6.195667 7.198829 25 H 5.577594 6.879597 7.226042 8.575853 9.497622 26 H 6.960625 8.409242 9.072113 10.452441 11.176347 27 H 6.817550 8.284723 9.083070 10.454955 11.069907 28 H 7.061182 8.487485 9.037722 10.420903 11.231445 16 17 18 19 20 16 C 0.000000 17 C 1.391600 0.000000 18 H 2.153806 1.087655 0.000000 19 H 1.085498 2.150506 2.479972 0.000000 20 H 2.151072 3.392743 4.293374 2.480950 0.000000 21 H 3.397895 3.867938 4.955579 4.296342 2.480377 22 H 3.876354 3.390996 4.283299 4.961826 4.305027 23 H 4.036711 2.647219 2.376021 4.710273 5.901066 24 H 7.124831 6.021546 6.289183 8.086571 8.204478 25 H 9.243882 8.002205 8.025959 10.127635 10.539807 26 H 10.653829 9.297868 9.034561 11.394164 12.255848 27 H 10.433689 9.053003 8.681344 11.104093 12.154384 28 H 10.801545 9.469004 9.292432 11.596199 12.304523 21 22 23 24 25 21 H 0.000000 22 H 2.494476 0.000000 23 H 5.560507 3.779667 0.000000 24 H 6.591497 4.190998 4.252591 0.000000 25 H 9.027629 6.574637 5.725863 2.485061 0.000000 26 H 11.063344 8.600671 6.713011 4.839887 2.615234 27 H 11.145294 8.719351 6.417536 5.541471 3.763845 28 H 10.964777 8.478973 6.931998 5.011275 2.960191 26 27 28 26 H 0.000000 27 H 1.771406 0.000000 28 H 1.764972 1.767482 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613570 -0.321302 -0.072987 2 6 0 -4.120649 -0.117103 -0.025625 3 6 0 -3.551064 1.087146 -0.453815 4 6 0 -2.182703 1.300993 -0.380544 5 6 0 -1.334142 0.295077 0.094674 6 6 0 -1.894457 -0.906789 0.538031 7 6 0 -3.270590 -1.102895 0.475764 8 1 0 -3.692171 -2.039129 0.833476 9 1 0 -1.252885 -1.674023 0.962266 10 7 0 0.047965 0.564609 0.142520 11 6 0 0.865988 -0.365955 -0.152196 12 6 0 2.324407 -0.184609 -0.079498 13 6 0 2.881626 1.027639 0.344421 14 6 0 4.260181 1.174789 0.402708 15 6 0 5.095814 0.116127 0.041631 16 6 0 4.547496 -1.091757 -0.379519 17 6 0 3.165134 -1.240051 -0.439812 18 1 0 2.730939 -2.180927 -0.770296 19 1 0 5.194378 -1.916669 -0.661243 20 1 0 6.173999 0.235352 0.089932 21 1 0 4.689739 2.115853 0.732551 22 1 0 2.213415 1.836741 0.621521 23 1 0 0.520879 -1.354678 -0.490257 24 1 0 -1.742366 2.239349 -0.702931 25 1 0 -4.196186 1.871953 -0.841911 26 1 0 -6.028777 0.015495 -1.027987 27 1 0 -5.873158 -1.375255 0.058049 28 1 0 -6.114388 0.245822 0.719796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6431456 0.2173480 0.2049562 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7204998103 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000007 -0.000013 Ang= -0.01 deg. 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(RM062X) = -595.802151678 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000008761 0.000034329 0.000110570 2 6 -0.000066550 -0.000009558 -0.000063518 3 6 0.000014335 -0.000038695 0.000048458 4 6 0.000039371 -0.000001332 -0.000013156 5 6 -0.000010571 0.000012074 0.000004756 6 6 -0.000068184 0.000003292 -0.000015961 7 6 0.000105592 0.000038248 0.000025095 8 1 -0.000021122 -0.000002957 -0.000010981 9 1 0.000018670 0.000003381 0.000010719 10 7 0.000011084 0.000012353 -0.000034684 11 6 0.000004230 -0.000044930 -0.000007175 12 6 -0.000003168 0.000020946 -0.000002388 13 6 -0.000001527 -0.000008552 -0.000021127 14 6 0.000011530 0.000013888 0.000007071 15 6 -0.000002259 -0.000001957 0.000015822 16 6 -0.000008483 -0.000002247 0.000017530 17 6 -0.000006427 0.000000709 -0.000005588 18 1 -0.000004297 0.000001712 0.000007466 19 1 -0.000006412 0.000001446 -0.000016290 20 1 -0.000001640 0.000001211 0.000000298 21 1 0.000003302 -0.000006244 -0.000009720 22 1 -0.000003338 0.000001675 0.000020391 23 1 -0.000003558 0.000010834 0.000003818 24 1 -0.000006818 -0.000006715 -0.000004349 25 1 0.000003194 -0.000005373 0.000002162 26 1 -0.000067719 0.000108581 -0.000020818 27 1 0.000111551 -0.000021552 -0.000035604 28 1 -0.000032023 -0.000114568 -0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114568 RMS 0.000034416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110054 RMS 0.000023336 Search for a local minimum. Step number 5 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.61D-07 DEPred=-7.34D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00121 0.01145 0.01537 0.01610 0.01827 Eigenvalues --- 0.02025 0.02099 0.02133 0.02134 0.02149 Eigenvalues --- 0.02164 0.02169 0.02175 0.02176 0.02181 Eigenvalues --- 0.02190 0.02193 0.02197 0.02204 0.02207 Eigenvalues --- 0.02218 0.03277 0.04650 0.07142 0.07303 Eigenvalues --- 0.15956 0.15993 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16035 0.18709 0.21983 0.22000 Eigenvalues --- 0.22003 0.22044 0.23333 0.23703 0.24010 Eigenvalues --- 0.24553 0.24998 0.25049 0.25552 0.31467 Eigenvalues --- 0.31966 0.33728 0.33813 0.34332 0.34847 Eigenvalues --- 0.35030 0.35073 0.35092 0.35140 0.35246 Eigenvalues --- 0.35300 0.35479 0.35614 0.35680 0.41959 Eigenvalues --- 0.42262 0.42448 0.42551 0.44381 0.45671 Eigenvalues --- 0.45944 0.46311 0.46435 0.46902 0.47060 Eigenvalues --- 0.47487 0.48128 0.75220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.20582159D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54776 -1.24978 -0.36858 0.07060 Iteration 1 RMS(Cart)= 0.00674540 RMS(Int)= 0.00005791 Iteration 2 RMS(Cart)= 0.00006015 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84889 -0.00004 0.00080 -0.00025 0.00055 2.84944 R2 2.06824 -0.00011 -0.00049 -0.00003 -0.00052 2.06772 R3 2.06610 -0.00008 -0.00017 -0.00005 -0.00022 2.06588 R4 2.07091 -0.00011 -0.00025 -0.00007 -0.00032 2.07059 R5 2.64426 0.00003 -0.00047 -0.00021 -0.00069 2.64357 R6 2.63600 -0.00004 0.00049 0.00011 0.00060 2.63660 R7 2.62087 -0.00003 0.00036 0.00013 0.00049 2.62136 R8 2.05513 0.00000 -0.00003 0.00000 -0.00003 2.05511 R9 2.64410 0.00001 -0.00040 -0.00008 -0.00048 2.64362 R10 2.05133 -0.00001 0.00003 -0.00001 0.00002 2.05134 R11 2.64224 0.00001 0.00028 0.00020 0.00049 2.64273 R12 2.66254 -0.00002 -0.00009 0.00003 -0.00005 2.66249 R13 2.62942 -0.00001 -0.00036 -0.00016 -0.00052 2.62890 R14 2.05298 -0.00001 0.00004 -0.00002 0.00003 2.05300 R15 2.05470 0.00002 -0.00003 0.00005 0.00002 2.05472 R16 2.40669 0.00002 -0.00003 0.00004 0.00001 2.40670 R17 2.78063 0.00001 0.00003 -0.00001 0.00003 2.78066 R18 2.07952 -0.00001 0.00002 -0.00002 0.00000 2.07952 R19 2.64545 0.00000 0.00008 -0.00001 0.00006 2.64551 R20 2.63927 0.00001 0.00002 0.00000 0.00002 2.63929 R21 2.62220 0.00001 -0.00005 -0.00001 -0.00006 2.62215 R22 2.05097 -0.00001 0.00000 -0.00002 -0.00002 2.05095 R23 2.63847 0.00001 0.00005 0.00001 0.00006 2.63853 R24 2.05183 -0.00001 0.00002 -0.00002 0.00000 2.05183 R25 2.63005 0.00001 0.00001 -0.00002 0.00000 2.63005 R26 2.05192 0.00000 0.00001 0.00000 0.00001 2.05193 R27 2.62974 0.00001 -0.00001 0.00001 -0.00001 2.62974 R28 2.05129 0.00000 0.00001 -0.00002 -0.00001 2.05128 R29 2.05537 0.00000 0.00001 -0.00001 0.00000 2.05537 A1 1.94058 0.00006 -0.00027 0.00007 -0.00020 1.94039 A2 1.94113 0.00008 -0.00044 0.00005 -0.00039 1.94074 A3 1.93878 0.00005 -0.00026 0.00002 -0.00024 1.93855 A4 1.88720 -0.00008 0.00047 -0.00008 0.00039 1.88759 A5 1.87404 -0.00007 0.00051 -0.00002 0.00049 1.87453 A6 1.87933 -0.00005 0.00005 -0.00006 -0.00001 1.87932 A7 2.10605 -0.00001 0.00059 0.00019 0.00078 2.10682 A8 2.11654 0.00002 -0.00058 -0.00024 -0.00082 2.11571 A9 2.06024 -0.00001 -0.00002 0.00005 0.00003 2.06027 A10 2.11548 0.00001 -0.00005 -0.00007 -0.00012 2.11536 A11 2.08150 0.00000 0.00029 0.00013 0.00041 2.08192 A12 2.08616 -0.00001 -0.00024 -0.00006 -0.00030 2.08586 A13 2.10069 -0.00001 0.00014 0.00008 0.00022 2.10092 A14 2.11510 0.00001 -0.00014 -0.00007 -0.00021 2.11489 A15 2.06726 0.00001 -0.00001 -0.00001 -0.00002 2.06724 A16 2.07445 0.00002 -0.00012 -0.00006 -0.00017 2.07428 A17 2.05885 -0.00002 -0.00019 -0.00016 -0.00036 2.05850 A18 2.14930 0.00000 0.00033 0.00021 0.00054 2.14984 A19 2.09820 -0.00003 0.00007 -0.00004 0.00002 2.09822 A20 2.08773 -0.00001 0.00021 0.00002 0.00022 2.08795 A21 2.09671 0.00003 -0.00027 0.00003 -0.00024 2.09647 A22 2.11669 0.00003 -0.00002 0.00004 0.00002 2.11671 A23 2.08345 -0.00001 -0.00009 -0.00008 -0.00018 2.08327 A24 2.08300 -0.00001 0.00012 0.00004 0.00016 2.08316 A25 2.07423 0.00001 0.00011 0.00037 0.00047 2.07470 A26 2.13547 0.00000 0.00001 -0.00002 -0.00002 2.13545 A27 2.12487 0.00000 0.00014 0.00010 0.00025 2.12511 A28 2.02277 0.00000 -0.00013 -0.00008 -0.00022 2.02256 A29 2.11320 0.00001 -0.00003 0.00002 -0.00002 2.11319 A30 2.08375 0.00000 -0.00007 0.00000 -0.00007 2.08368 A31 2.08623 -0.00001 0.00010 -0.00002 0.00009 2.08632 A32 2.09439 0.00001 -0.00005 0.00001 -0.00005 2.09434 A33 2.06895 0.00001 -0.00023 0.00001 -0.00022 2.06873 A34 2.11985 -0.00002 0.00028 -0.00001 0.00027 2.12011 A35 2.09823 0.00000 -0.00006 0.00001 -0.00005 2.09819 A36 2.09175 -0.00001 0.00018 0.00001 0.00019 2.09194 A37 2.09319 0.00001 -0.00012 -0.00002 -0.00014 2.09305 A38 2.09500 -0.00001 0.00011 -0.00001 0.00010 2.09509 A39 2.09385 0.00000 -0.00006 0.00000 -0.00006 2.09379 A40 2.09434 0.00001 -0.00005 0.00001 -0.00004 2.09431 A41 2.09088 0.00000 -0.00004 0.00000 -0.00005 2.09083 A42 2.09820 0.00002 -0.00014 0.00002 -0.00012 2.09808 A43 2.09410 -0.00002 0.00019 -0.00002 0.00017 2.09427 A44 2.10164 0.00001 -0.00006 0.00002 -0.00004 2.10160 A45 2.08495 0.00000 -0.00010 -0.00001 -0.00011 2.08484 A46 2.09659 -0.00001 0.00016 0.00000 0.00015 2.09675 D1 0.79475 -0.00003 -0.00824 -0.01017 -0.01841 0.77634 D2 -2.37621 -0.00003 -0.00876 -0.01047 -0.01923 -2.39544 D3 2.89895 -0.00003 -0.00813 -0.01018 -0.01831 2.88064 D4 -0.27201 -0.00004 -0.00865 -0.01049 -0.01913 -0.29114 D5 -1.29122 -0.00001 -0.00854 -0.01021 -0.01874 -1.30996 D6 1.82100 -0.00001 -0.00906 -0.01051 -0.01956 1.80144 D7 3.11000 0.00000 -0.00052 -0.00024 -0.00076 3.10923 D8 -0.02122 0.00000 -0.00051 -0.00036 -0.00087 -0.02209 D9 -0.00315 0.00000 -0.00001 0.00006 0.00005 -0.00311 D10 -3.13437 0.00000 0.00000 -0.00006 -0.00006 -3.13443 D11 -3.12466 0.00001 0.00055 0.00026 0.00081 -3.12385 D12 0.00688 0.00001 0.00035 0.00035 0.00070 0.00758 D13 -0.01169 0.00000 0.00005 -0.00003 0.00002 -0.01167 D14 3.11985 0.00000 -0.00014 0.00006 -0.00009 3.11977 D15 0.02932 0.00000 -0.00001 0.00003 0.00003 0.02934 D16 -3.13004 0.00000 -0.00025 -0.00002 -0.00028 -3.13031 D17 -3.12268 0.00000 -0.00002 0.00016 0.00014 -3.12254 D18 0.00116 0.00000 -0.00026 0.00010 -0.00017 0.00099 D19 -0.04007 0.00000 -0.00001 -0.00014 -0.00015 -0.04022 D20 3.13714 0.00000 -0.00059 0.00008 -0.00051 3.13663 D21 3.11880 0.00000 0.00023 -0.00009 0.00014 3.11895 D22 0.01283 0.00000 -0.00035 0.00014 -0.00021 0.01262 D23 0.02541 0.00000 0.00005 0.00017 0.00021 0.02562 D24 -3.08067 0.00000 -0.00005 0.00023 0.00019 -3.08048 D25 3.12943 0.00000 0.00065 -0.00008 0.00057 3.13000 D26 0.02335 0.00000 0.00056 -0.00002 0.00054 0.02389 D27 -2.47914 0.00001 -0.00258 -0.00060 -0.00318 -2.48232 D28 0.69971 0.00000 -0.00318 -0.00036 -0.00354 0.69618 D29 0.00040 0.00000 -0.00007 -0.00008 -0.00015 0.00025 D30 -3.13114 0.00000 0.00013 -0.00017 -0.00004 -3.13118 D31 3.10630 0.00000 0.00003 -0.00015 -0.00011 3.10618 D32 -0.02525 0.00000 0.00023 -0.00023 0.00000 -0.02525 D33 -3.10090 0.00001 0.00103 -0.00010 0.00093 -3.09997 D34 0.05438 0.00000 -0.00034 -0.00006 -0.00040 0.05398 D35 0.01958 -0.00001 -0.00195 -0.00055 -0.00250 0.01708 D36 -3.12188 -0.00001 -0.00181 -0.00052 -0.00233 -3.12421 D37 -3.13496 0.00001 -0.00065 -0.00059 -0.00124 -3.13620 D38 0.00678 0.00001 -0.00051 -0.00056 -0.00107 0.00571 D39 -3.14000 0.00000 0.00011 0.00009 0.00020 -3.13981 D40 0.00117 0.00000 0.00004 0.00007 0.00012 0.00129 D41 0.00145 0.00000 -0.00003 0.00006 0.00003 0.00148 D42 -3.14056 0.00000 -0.00010 0.00004 -0.00006 -3.14062 D43 3.14125 0.00000 -0.00012 -0.00002 -0.00014 3.14112 D44 0.00131 0.00000 -0.00015 0.00001 -0.00014 0.00117 D45 -0.00020 0.00000 0.00002 0.00001 0.00003 -0.00017 D46 -3.14014 0.00000 -0.00001 0.00004 0.00003 -3.14012 D47 -0.00176 0.00000 0.00003 -0.00007 -0.00004 -0.00180 D48 -3.14082 0.00000 -0.00007 -0.00006 -0.00014 -3.14095 D49 3.14026 0.00000 0.00009 -0.00005 0.00004 3.14030 D50 0.00120 0.00000 -0.00001 -0.00004 -0.00005 0.00115 D51 0.00082 0.00000 -0.00001 0.00001 0.00000 0.00082 D52 -3.14030 0.00000 -0.00006 0.00003 -0.00003 -3.14033 D53 3.13988 0.00000 0.00009 0.00000 0.00009 3.13997 D54 -0.00124 0.00000 0.00005 0.00002 0.00006 -0.00118 D55 0.00043 0.00000 0.00000 0.00006 0.00006 0.00049 D56 3.14124 0.00000 -0.00004 -0.00002 -0.00006 3.14119 D57 3.14155 0.00000 0.00004 0.00004 0.00009 -3.14155 D58 -0.00082 0.00000 0.00001 -0.00003 -0.00002 -0.00085 D59 -0.00073 0.00000 -0.00001 -0.00007 -0.00007 -0.00081 D60 3.13920 0.00000 0.00003 -0.00010 -0.00007 3.13913 D61 -3.14155 0.00000 0.00003 0.00001 0.00004 -3.14151 D62 -0.00162 0.00000 0.00007 -0.00002 0.00004 -0.00157 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.038937 0.001800 NO RMS Displacement 0.006745 0.001200 NO Predicted change in Energy=-1.337241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000373 0.002312 -0.002089 2 6 0 0.004766 0.000195 1.505759 3 6 0 1.209892 0.005227 2.216126 4 6 0 1.226581 0.041729 3.602709 5 6 0 0.028437 0.039100 4.324853 6 6 0 -1.181756 0.048387 3.624090 7 6 0 -1.185543 0.029213 2.233072 8 1 0 -2.134354 0.046618 1.702320 9 1 0 -2.118754 0.104153 4.171076 10 7 0 0.105208 0.071022 5.731325 11 6 0 -0.730929 -0.610421 6.408447 12 6 0 -0.753274 -0.592773 7.879632 13 6 0 0.142803 0.200042 8.606495 14 6 0 0.103359 0.197957 9.993514 15 6 0 -0.829558 -0.591462 10.668788 16 6 0 -1.723652 -1.380766 9.951436 17 6 0 -1.684045 -1.380713 8.560403 18 1 0 -2.378671 -1.997203 7.994341 19 1 0 -2.449836 -1.995836 10.473585 20 1 0 -0.857583 -0.589071 11.754260 21 1 0 0.798997 0.814164 10.555024 22 1 0 0.858539 0.806627 8.060882 23 1 0 -1.476072 -1.259608 5.924431 24 1 0 2.162043 0.056090 4.153223 25 1 0 2.149799 -0.010240 1.669293 26 1 0 0.729818 -0.708373 -0.400835 27 1 0 -0.985134 -0.265041 -0.394379 28 1 0 0.257006 0.992040 -0.395505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 C 2.526901 1.398919 0.000000 4 C 3.808088 2.427294 1.387164 0.000000 5 C 4.327194 2.819462 2.417378 1.398946 0.000000 6 C 3.814049 2.428474 2.775645 2.408441 1.398470 7 C 2.530079 1.395229 2.395615 2.773878 2.418551 8 H 2.731456 2.148634 3.383740 3.861009 3.399323 9 H 4.681156 3.409408 3.861542 3.393848 2.153673 10 N 5.734798 4.227354 3.685280 2.406106 1.408928 11 C 6.481059 4.995043 4.660619 3.482716 2.310818 12 C 7.939932 6.446123 6.023864 4.755470 3.694157 13 C 8.612045 7.104890 6.481779 5.122257 4.286193 14 C 9.998056 8.490631 7.858074 6.490641 5.671381 15 C 10.719503 9.219938 8.715670 7.386347 6.432673 16 C 10.195846 8.730633 8.388188 7.143788 6.061706 17 C 8.835371 7.384240 7.109540 5.922315 4.784177 18 H 8.578884 7.195281 7.090507 6.036681 4.837958 19 H 10.942221 9.509528 9.251135 8.054604 6.934674 20 H 11.802385 10.301585 9.777712 8.437383 7.508377 21 H 10.618415 9.120447 8.388113 7.008150 6.325308 22 H 8.148383 6.659497 5.909895 4.538263 3.903342 23 H 6.236487 4.827489 4.750341 3.793179 2.551243 24 H 4.684608 3.415558 2.159057 1.085524 2.140566 25 H 2.723402 2.151283 1.087516 2.143159 3.399208 26 H 1.094189 2.159367 2.754665 4.103388 4.835574 27 H 1.093217 2.158883 3.421391 4.578483 4.836422 28 H 1.095711 2.159210 2.949985 4.222426 4.821008 6 7 8 9 10 6 C 0.000000 7 C 1.391155 0.000000 8 H 2.144912 1.087311 0.000000 9 H 1.086402 2.152291 2.469476 0.000000 10 N 2.469256 3.729016 4.609676 2.716888 0.000000 11 C 2.896535 4.248477 4.954688 2.728095 1.273571 12 C 4.324849 5.697136 6.362027 4.012933 2.406832 13 C 5.157695 6.512619 7.271631 4.979636 2.878309 14 C 6.499496 7.868557 8.589189 6.232765 4.264079 15 C 7.082458 8.466006 9.083347 6.660793 5.068650 16 C 6.509335 7.864524 8.381767 5.981108 4.823044 17 C 5.163507 6.501654 7.019498 4.654029 3.648649 18 H 4.971533 6.222711 6.620153 4.370424 3.945688 19 H 7.259645 8.579353 9.011450 6.651404 5.769677 20 H 8.161562 9.546876 10.152622 7.718535 6.135017 21 H 7.248975 8.591241 9.357566 7.054940 4.929673 22 H 4.941947 6.224629 7.068686 4.948568 2.556453 23 H 2.662525 3.920663 4.468309 2.312388 2.075647 24 H 3.385415 3.859279 4.946317 4.281104 2.592528 25 H 3.863150 3.382885 4.284659 4.948995 4.548304 26 H 4.519604 3.339178 3.632734 5.447654 6.212969 27 H 4.035467 2.651462 2.411221 4.718557 6.231054 28 H 4.372375 3.149191 3.318629 5.223624 6.197529 11 12 13 14 15 11 C 0.000000 12 C 1.471461 0.000000 13 C 2.500335 1.399943 0.000000 14 C 3.768583 2.414036 1.387581 0.000000 15 C 4.261525 2.790199 2.413507 1.396250 0.000000 16 C 3.759216 2.419698 2.791321 2.414975 1.391761 17 C 2.476428 1.396650 2.416254 2.782233 2.407977 18 H 2.674561 2.151162 3.400067 3.869870 3.395369 19 H 4.625944 3.402278 3.876813 3.400294 2.153061 20 H 5.347356 3.876033 3.395864 2.154774 1.085836 21 H 4.643729 3.398049 2.145810 1.085779 2.154279 22 H 2.695361 2.142221 1.085319 2.162369 3.406684 23 H 1.100433 2.188588 3.456126 4.601797 4.834597 24 H 3.728212 4.775587 4.891798 6.194135 7.198722 25 H 5.578386 6.880080 7.224751 8.574609 9.497647 26 H 6.964890 8.413030 9.072035 10.452577 11.179530 27 H 6.816329 8.283745 9.083187 10.455023 11.069075 28 H 7.059579 8.485883 9.037495 10.420456 11.229724 16 17 18 19 20 16 C 0.000000 17 C 1.391597 0.000000 18 H 2.153896 1.087655 0.000000 19 H 1.085492 2.150599 2.480266 0.000000 20 H 2.151053 3.392706 4.293429 2.480803 0.000000 21 H 3.397910 3.868009 4.955649 4.296236 2.480220 22 H 3.876415 3.390974 4.283155 4.961882 4.305123 23 H 4.036428 2.646935 2.375554 4.710100 5.900767 24 H 7.126182 6.023291 6.291923 8.088684 8.204276 25 H 9.245316 8.003996 8.028779 10.129896 10.539732 26 H 10.660260 9.304975 9.044488 11.402665 12.258891 27 H 10.431977 9.051040 8.678303 11.101965 12.153629 28 H 10.798723 9.466041 9.288266 11.592735 12.302805 21 22 23 24 25 21 H 0.000000 22 H 2.494864 0.000000 23 H 5.560473 3.779438 0.000000 24 H 6.589054 4.187150 4.254894 0.000000 25 H 9.025548 6.571684 5.728356 2.484846 0.000000 26 H 11.061363 8.597235 6.721518 4.834782 2.605603 27 H 11.146176 8.720036 6.415414 5.539723 3.761845 28 H 10.965377 8.479782 6.929291 5.019572 2.975000 26 27 28 26 H 0.000000 27 H 1.771340 0.000000 28 H 1.764931 1.767248 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.614093 -0.321001 -0.071860 2 6 0 -4.120874 -0.116491 -0.025956 3 6 0 -3.551392 1.088576 -0.450784 4 6 0 -2.182679 1.301819 -0.377462 5 6 0 -1.334135 0.294602 0.094276 6 6 0 -1.894691 -0.908570 0.534587 7 6 0 -3.270622 -1.104145 0.472315 8 1 0 -3.692440 -2.041239 0.827517 9 1 0 -1.253335 -1.677302 0.956466 10 7 0 0.047978 0.564078 0.141433 11 6 0 0.866299 -0.366315 -0.153022 12 6 0 2.324664 -0.184681 -0.079695 13 6 0 2.881475 1.028660 0.341739 14 6 0 4.259951 1.176093 0.400438 15 6 0 5.095865 0.116612 0.042302 16 6 0 4.547974 -1.092345 -0.376310 17 6 0 3.165665 -1.240911 -0.437086 18 1 0 2.731603 -2.182527 -0.765630 19 1 0 5.195243 -1.917726 -0.655740 20 1 0 6.174013 0.236091 0.090897 21 1 0 4.689414 2.117930 0.728190 22 1 0 2.212803 1.838179 0.616463 23 1 0 0.521746 -1.355547 -0.490150 24 1 0 -1.742357 2.240970 -0.697575 25 1 0 -4.196158 1.874861 -0.836432 26 1 0 -6.033012 0.035756 -1.017630 27 1 0 -5.871877 -1.377724 0.037715 28 1 0 -6.111918 0.228312 0.734990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6434590 0.2173555 0.2049124 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7076571937 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 0.000000 -0.000012 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -595.802153352 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000016968 0.000056890 0.000447870 2 6 -0.000343298 -0.000003550 -0.000224462 3 6 0.000138546 -0.000033104 0.000222472 4 6 0.000138160 -0.000022007 -0.000154509 5 6 -0.000103763 -0.000030351 -0.000013190 6 6 -0.000047413 0.000018696 0.000134951 7 6 0.000242145 0.000044346 -0.000120442 8 1 -0.000025956 -0.000007531 -0.000004090 9 1 0.000037640 -0.000005230 0.000028684 10 7 -0.000020150 0.000032274 -0.000009823 11 6 -0.000079026 0.000044514 -0.000008153 12 6 0.000044942 -0.000013095 -0.000005845 13 6 -0.000032714 -0.000034881 -0.000062286 14 6 -0.000009329 -0.000001570 0.000036265 15 6 0.000006171 0.000005353 0.000016188 16 6 0.000004914 0.000013134 0.000030011 17 6 0.000012735 0.000006423 -0.000014558 18 1 -0.000008332 -0.000006095 0.000017651 19 1 -0.000015593 -0.000004483 -0.000028619 20 1 -0.000001661 0.000000431 -0.000001609 21 1 0.000007866 0.000002028 -0.000021600 22 1 0.000009969 0.000014442 0.000037819 23 1 0.000022068 -0.000012602 -0.000013054 24 1 -0.000014989 -0.000004564 0.000001052 25 1 -0.000009601 -0.000008170 -0.000021683 26 1 0.000004455 0.000023893 -0.000093799 27 1 0.000047978 -0.000044963 -0.000097876 28 1 0.000011205 -0.000030226 -0.000077366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447870 RMS 0.000088213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178569 RMS 0.000041637 Search for a local minimum. Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.67D-06 DEPred=-1.34D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 5.0454D-01 1.4046D-01 Trust test= 1.25D+00 RLast= 4.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00070 0.01164 0.01537 0.01697 0.01827 Eigenvalues --- 0.02030 0.02100 0.02132 0.02136 0.02152 Eigenvalues --- 0.02166 0.02169 0.02176 0.02176 0.02181 Eigenvalues --- 0.02192 0.02193 0.02197 0.02206 0.02208 Eigenvalues --- 0.02217 0.03272 0.04623 0.07146 0.07318 Eigenvalues --- 0.15990 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16013 0.16072 0.18856 0.21998 0.22000 Eigenvalues --- 0.22005 0.22032 0.23302 0.23620 0.24021 Eigenvalues --- 0.24996 0.25007 0.25326 0.26622 0.31476 Eigenvalues --- 0.31922 0.33059 0.33775 0.34845 0.35026 Eigenvalues --- 0.35057 0.35082 0.35108 0.35150 0.35298 Eigenvalues --- 0.35441 0.35526 0.35639 0.36740 0.42124 Eigenvalues --- 0.42261 0.42500 0.42560 0.44437 0.45716 Eigenvalues --- 0.46107 0.46312 0.46429 0.47027 0.47397 Eigenvalues --- 0.47487 0.60849 0.75206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.76487711D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14322 -3.20320 1.62074 0.43808 0.00117 Iteration 1 RMS(Cart)= 0.00420893 RMS(Int)= 0.00002686 Iteration 2 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84944 -0.00018 -0.00045 0.00019 -0.00025 2.84918 R2 2.06772 0.00002 -0.00018 0.00008 -0.00010 2.06762 R3 2.06588 0.00000 -0.00019 0.00023 0.00004 2.06592 R4 2.07059 0.00000 -0.00025 0.00026 0.00002 2.07061 R5 2.64357 0.00017 -0.00007 0.00009 0.00002 2.64360 R6 2.63660 -0.00015 -0.00003 0.00006 0.00002 2.63662 R7 2.62136 -0.00012 0.00001 0.00002 0.00003 2.62139 R8 2.05511 0.00000 0.00001 -0.00003 -0.00002 2.05509 R9 2.64362 0.00010 0.00001 -0.00006 -0.00005 2.64358 R10 2.05134 -0.00001 -0.00003 0.00001 -0.00001 2.05133 R11 2.64273 -0.00008 0.00014 -0.00009 0.00005 2.64277 R12 2.66249 -0.00003 0.00002 -0.00017 -0.00015 2.66234 R13 2.62890 0.00009 -0.00009 0.00002 -0.00006 2.62884 R14 2.05300 -0.00002 -0.00003 0.00002 -0.00001 2.05299 R15 2.05472 0.00003 0.00008 -0.00002 0.00006 2.05478 R16 2.40670 0.00000 0.00006 -0.00010 -0.00004 2.40666 R17 2.78066 0.00000 0.00001 0.00000 0.00001 2.78067 R18 2.07952 0.00000 -0.00003 0.00005 0.00001 2.07953 R19 2.64551 -0.00002 -0.00002 0.00001 -0.00001 2.64550 R20 2.63929 0.00000 0.00001 -0.00001 0.00000 2.63929 R21 2.62215 0.00002 0.00001 0.00001 0.00002 2.62216 R22 2.05095 0.00000 -0.00004 0.00004 -0.00001 2.05095 R23 2.63853 0.00000 0.00002 -0.00002 0.00001 2.63854 R24 2.05183 0.00000 -0.00004 0.00003 -0.00001 2.05182 R25 2.63005 0.00000 0.00000 0.00000 0.00000 2.63005 R26 2.05193 0.00000 0.00000 0.00000 0.00000 2.05193 R27 2.62974 0.00001 0.00002 0.00000 0.00001 2.62975 R28 2.05128 0.00000 -0.00003 0.00003 0.00000 2.05128 R29 2.05537 0.00000 -0.00002 0.00002 0.00000 2.05537 A1 1.94039 0.00008 0.00028 -0.00010 0.00017 1.94056 A2 1.94074 0.00011 0.00042 0.00005 0.00047 1.94121 A3 1.93855 0.00008 0.00025 0.00011 0.00036 1.93891 A4 1.88759 -0.00011 -0.00044 -0.00003 -0.00047 1.88712 A5 1.87453 -0.00010 -0.00040 0.00006 -0.00034 1.87419 A6 1.87932 -0.00007 -0.00017 -0.00009 -0.00025 1.87907 A7 2.10682 -0.00008 0.00005 0.00011 0.00016 2.10698 A8 2.11571 0.00009 -0.00007 -0.00004 -0.00012 2.11560 A9 2.06027 -0.00001 0.00002 -0.00007 -0.00005 2.06022 A10 2.11536 0.00001 -0.00004 0.00006 0.00002 2.11538 A11 2.08192 -0.00003 0.00006 -0.00008 -0.00002 2.08190 A12 2.08586 0.00002 -0.00002 0.00001 -0.00001 2.08586 A13 2.10092 -0.00004 0.00002 -0.00008 -0.00006 2.10086 A14 2.11489 0.00003 -0.00002 0.00007 0.00005 2.11494 A15 2.06724 0.00001 0.00000 0.00000 0.00000 2.06724 A16 2.07428 0.00004 0.00001 0.00009 0.00010 2.07438 A17 2.05850 0.00003 -0.00015 0.00018 0.00003 2.05853 A18 2.14984 -0.00007 0.00013 -0.00024 -0.00011 2.14972 A19 2.09822 -0.00003 -0.00011 0.00000 -0.00011 2.09811 A20 2.08795 -0.00003 -0.00006 -0.00006 -0.00011 2.08784 A21 2.09647 0.00006 0.00016 0.00006 0.00022 2.09669 A22 2.11671 0.00003 0.00010 -0.00001 0.00009 2.11680 A23 2.08327 0.00000 -0.00008 0.00001 -0.00007 2.08320 A24 2.08316 -0.00003 -0.00002 0.00000 -0.00002 2.08314 A25 2.07470 -0.00005 0.00034 -0.00057 -0.00023 2.07448 A26 2.13545 -0.00001 -0.00004 0.00001 -0.00003 2.13543 A27 2.12511 -0.00001 0.00008 -0.00011 -0.00003 2.12509 A28 2.02256 0.00002 -0.00005 0.00010 0.00005 2.02261 A29 2.11319 0.00001 0.00004 0.00001 0.00005 2.11324 A30 2.08368 0.00001 0.00002 -0.00001 0.00000 2.08369 A31 2.08632 -0.00002 -0.00006 0.00000 -0.00006 2.08626 A32 2.09434 0.00002 0.00003 0.00000 0.00003 2.09437 A33 2.06873 0.00003 0.00010 0.00001 0.00011 2.06884 A34 2.12011 -0.00005 -0.00013 -0.00001 -0.00014 2.11997 A35 2.09819 0.00001 0.00003 0.00000 0.00002 2.09821 A36 2.09194 -0.00003 -0.00006 -0.00002 -0.00007 2.09187 A37 2.09305 0.00002 0.00003 0.00002 0.00005 2.09310 A38 2.09509 -0.00002 -0.00005 0.00000 -0.00005 2.09504 A39 2.09379 0.00001 0.00002 0.00000 0.00002 2.09380 A40 2.09431 0.00001 0.00003 0.00000 0.00003 2.09434 A41 2.09083 0.00001 0.00001 0.00001 0.00002 2.09085 A42 2.09808 0.00003 0.00010 0.00000 0.00010 2.09818 A43 2.09427 -0.00004 -0.00011 -0.00001 -0.00012 2.09415 A44 2.10160 0.00002 0.00004 -0.00001 0.00004 2.10163 A45 2.08484 0.00001 0.00003 0.00002 0.00004 2.08489 A46 2.09675 -0.00003 -0.00007 -0.00001 -0.00008 2.09666 D1 0.77634 -0.00002 -0.00960 -0.00568 -0.01528 0.76107 D2 -2.39544 -0.00002 -0.00987 -0.00590 -0.01577 -2.41121 D3 2.88064 -0.00004 -0.00968 -0.00576 -0.01544 2.86520 D4 -0.29114 -0.00004 -0.00995 -0.00598 -0.01593 -0.30708 D5 -1.30996 0.00000 -0.00944 -0.00576 -0.01520 -1.32516 D6 1.80144 0.00000 -0.00971 -0.00598 -0.01570 1.78574 D7 3.10923 0.00000 -0.00025 -0.00054 -0.00079 3.10844 D8 -0.02209 0.00000 -0.00034 -0.00035 -0.00069 -0.02279 D9 -0.00311 -0.00001 0.00001 -0.00032 -0.00031 -0.00342 D10 -3.13443 0.00000 -0.00008 -0.00013 -0.00021 -3.13464 D11 -3.12385 0.00000 0.00026 0.00023 0.00050 -3.12335 D12 0.00758 0.00001 0.00040 0.00056 0.00096 0.00854 D13 -0.01167 0.00000 0.00000 0.00002 0.00002 -0.01165 D14 3.11977 0.00001 0.00013 0.00035 0.00048 3.12025 D15 0.02934 0.00000 0.00004 0.00023 0.00028 0.02962 D16 -3.13031 0.00000 0.00001 -0.00002 -0.00002 -3.13033 D17 -3.12254 0.00000 0.00014 0.00004 0.00018 -3.12236 D18 0.00099 0.00000 0.00010 -0.00021 -0.00012 0.00087 D19 -0.04022 0.00000 -0.00011 0.00016 0.00005 -0.04017 D20 3.13663 0.00000 0.00019 -0.00078 -0.00059 3.13604 D21 3.11895 0.00000 -0.00007 0.00041 0.00034 3.11928 D22 0.01262 0.00000 0.00023 -0.00053 -0.00030 0.01231 D23 0.02562 -0.00001 0.00012 -0.00046 -0.00034 0.02528 D24 -3.08048 -0.00001 0.00021 -0.00075 -0.00054 -3.08102 D25 3.13000 0.00000 -0.00020 0.00054 0.00034 3.13033 D26 0.02389 0.00000 -0.00011 0.00025 0.00014 0.02403 D27 -2.48232 0.00004 0.00017 0.00085 0.00102 -2.48130 D28 0.69618 0.00004 0.00048 -0.00014 0.00034 0.69652 D29 0.00025 0.00001 -0.00006 0.00038 0.00031 0.00056 D30 -3.13118 0.00000 -0.00020 0.00005 -0.00015 -3.13134 D31 3.10618 0.00000 -0.00016 0.00066 0.00050 3.10668 D32 -0.02525 0.00000 -0.00030 0.00033 0.00004 -0.02521 D33 -3.09997 -0.00004 -0.00043 -0.00010 -0.00053 -3.10050 D34 0.05398 0.00002 0.00021 0.00001 0.00022 0.05420 D35 0.01708 0.00004 0.00001 0.00080 0.00081 0.01789 D36 -3.12421 0.00004 0.00004 0.00087 0.00091 -3.12330 D37 -3.13620 -0.00001 -0.00059 0.00069 0.00010 -3.13610 D38 0.00571 -0.00002 -0.00057 0.00076 0.00020 0.00590 D39 -3.13981 0.00000 0.00011 -0.00008 0.00002 -3.13978 D40 0.00129 0.00000 0.00013 0.00004 0.00017 0.00146 D41 0.00148 0.00000 0.00008 -0.00015 -0.00007 0.00140 D42 -3.14062 0.00000 0.00010 -0.00003 0.00008 -3.14054 D43 3.14112 0.00000 -0.00001 -0.00007 -0.00009 3.14103 D44 0.00117 0.00000 0.00002 -0.00001 0.00001 0.00118 D45 -0.00017 0.00000 0.00002 -0.00001 0.00001 -0.00016 D46 -3.14012 0.00000 0.00005 0.00006 0.00011 -3.14001 D47 -0.00180 0.00000 -0.00009 0.00018 0.00009 -0.00171 D48 -3.14095 0.00000 -0.00009 0.00011 0.00002 -3.14093 D49 3.14030 0.00000 -0.00012 0.00005 -0.00006 3.14024 D50 0.00115 0.00000 -0.00012 -0.00001 -0.00013 0.00102 D51 0.00082 0.00000 0.00001 -0.00005 -0.00005 0.00078 D52 -3.14033 0.00000 0.00004 -0.00010 -0.00006 -3.14039 D53 3.13997 0.00000 0.00001 0.00002 0.00002 3.13999 D54 -0.00118 0.00000 0.00004 -0.00003 0.00001 -0.00117 D55 0.00049 0.00000 0.00009 -0.00010 -0.00002 0.00047 D56 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D57 -3.14155 0.00000 0.00006 -0.00006 0.00000 -3.14155 D58 -0.00085 0.00000 -0.00003 0.00004 0.00001 -0.00084 D59 -0.00081 0.00000 -0.00010 0.00013 0.00003 -0.00077 D60 3.13913 0.00000 -0.00013 0.00007 -0.00007 3.13906 D61 -3.14151 0.00000 -0.00002 0.00004 0.00002 -3.14149 D62 -0.00157 0.00000 -0.00005 -0.00003 -0.00008 -0.00165 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.026710 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-2.320012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000585 0.001913 -0.001781 2 6 0 0.004826 -0.000346 1.505931 3 6 0 1.209987 0.002983 2.216272 4 6 0 1.226804 0.040276 3.602849 5 6 0 0.028676 0.039850 4.324975 6 6 0 -1.181591 0.050456 3.624311 7 6 0 -1.185389 0.030816 2.233334 8 1 0 -2.134213 0.049114 1.702570 9 1 0 -2.118406 0.107427 4.171477 10 7 0 0.105447 0.071750 5.731369 11 6 0 -0.731331 -0.609110 6.408242 12 6 0 -0.753492 -0.592092 7.879442 13 6 0 0.142836 0.200160 8.606596 14 6 0 0.103556 0.197443 9.993627 15 6 0 -0.829385 -0.592143 10.668680 16 6 0 -1.723700 -1.380935 9.951040 17 6 0 -1.684297 -1.380183 8.559993 18 1 0 -2.379097 -1.996353 7.993797 19 1 0 -2.449955 -1.996190 10.472869 20 1 0 -0.857238 -0.590286 11.754156 21 1 0 0.799421 0.813266 10.555271 22 1 0 0.858611 0.806985 8.061308 23 1 0 -1.476745 -1.257818 5.923985 24 1 0 2.162282 0.053301 4.153355 25 1 0 2.149834 -0.014367 1.669414 26 1 0 0.739277 -0.698404 -0.400903 27 1 0 -0.981389 -0.279175 -0.394439 28 1 0 0.242971 0.995036 -0.395469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507723 0.000000 3 C 2.526905 1.398931 0.000000 4 C 3.808059 2.427333 1.387180 0.000000 5 C 4.327021 2.819431 2.417330 1.398920 0.000000 6 C 3.813880 2.428519 2.775694 2.408513 1.398495 7 C 2.529888 1.395241 2.395598 2.773867 2.418470 8 H 2.731192 2.148628 3.383739 3.861033 3.399291 9 H 4.681066 3.409526 3.861597 3.393859 2.153622 10 N 5.734556 4.227251 3.685192 2.406040 1.408849 11 C 6.480412 4.994514 4.660041 3.482273 2.310576 12 C 7.939357 6.445685 6.023359 4.755072 3.693964 13 C 8.611854 7.104836 6.481815 5.122308 4.286142 14 C 9.997863 8.490574 7.858069 6.490642 5.671336 15 C 10.719074 9.219659 8.715298 7.386057 6.432595 16 C 10.195098 8.730045 8.387394 7.143168 6.061522 17 C 8.834537 7.383555 7.108644 5.921612 4.783947 18 H 8.577858 7.194410 7.089334 6.035794 4.837742 19 H 10.941212 9.508697 9.250041 8.053753 6.934383 20 H 11.801974 10.301325 9.777352 8.437099 7.508305 21 H 10.618364 9.120521 8.388326 7.008305 6.325252 22 H 8.148605 6.659857 5.910527 4.538862 3.903521 23 H 6.235437 4.826540 4.749240 3.792348 2.550895 24 H 4.684634 3.415604 2.159094 1.085517 2.140540 25 H 2.723502 2.151275 1.087505 2.143161 3.399155 26 H 1.094138 2.159333 2.750112 4.100410 4.835690 27 H 1.093237 2.159114 3.420169 4.577824 4.836825 28 H 1.095720 2.159356 2.956430 4.226823 4.820881 6 7 8 9 10 6 C 0.000000 7 C 1.391122 0.000000 8 H 2.144896 1.087342 0.000000 9 H 1.086396 2.152392 2.469646 0.000000 10 N 2.469132 3.728832 4.609535 2.716626 0.000000 11 C 2.896210 4.248004 4.954259 2.727732 1.273548 12 C 4.324612 5.696761 6.361704 4.012645 2.406799 13 C 5.157488 6.512399 7.271406 4.979166 2.878336 14 C 6.499337 7.868373 8.589018 6.232387 4.264111 15 C 7.082381 8.465807 9.083222 6.660677 5.068699 16 C 6.509243 7.864210 8.381576 5.981167 4.823038 17 C 5.163370 6.501265 7.019228 4.654085 3.648617 18 H 4.971503 6.222322 6.619927 4.370810 3.945705 19 H 7.259494 8.578918 9.011166 6.651517 5.769600 20 H 8.161502 9.546701 10.152530 7.718443 6.135064 21 H 7.248758 8.591061 9.357374 7.054413 4.929652 22 H 4.941832 6.224601 7.068586 4.948009 2.556647 23 H 2.662179 3.919996 4.467738 2.312338 2.075617 24 H 3.385467 3.859260 4.946336 4.281069 2.592497 25 H 3.863188 3.382863 4.284646 4.949043 4.548232 26 H 4.522486 3.342948 3.638726 5.451823 6.212861 27 H 4.037213 2.653846 2.415414 4.721213 6.231363 28 H 4.368093 3.143331 3.308706 5.217369 6.197541 11 12 13 14 15 11 C 0.000000 12 C 1.471465 0.000000 13 C 2.500369 1.399936 0.000000 14 C 3.768626 2.414058 1.387589 0.000000 15 C 4.261600 2.790271 2.413534 1.396253 0.000000 16 C 3.759245 2.419730 2.791298 2.414944 1.391761 17 C 2.476435 1.396651 2.416210 2.782198 2.407995 18 H 2.674614 2.151190 3.400050 3.869835 3.395352 19 H 4.625890 3.402256 3.876789 3.400311 2.153122 20 H 5.347429 3.876103 3.395892 2.154786 1.085834 21 H 4.643727 3.398033 2.145771 1.085776 2.154308 22 H 2.695527 2.142281 1.085315 2.162292 3.406652 23 H 1.100441 2.188629 3.456175 4.601860 4.834701 24 H 3.727774 4.775144 4.891941 6.194183 7.198342 25 H 5.577752 6.879499 7.224857 8.574651 9.497176 26 H 6.966715 8.414498 9.071836 10.452413 11.180683 27 H 6.815266 8.282931 9.083627 10.455438 11.068589 28 H 7.057834 8.484460 9.037645 10.420599 11.228734 16 17 18 19 20 16 C 0.000000 17 C 1.391605 0.000000 18 H 2.153853 1.087654 0.000000 19 H 1.085491 2.150533 2.480085 0.000000 20 H 2.151072 3.392733 4.293411 2.480929 0.000000 21 H 3.397904 3.867971 4.955611 4.296309 2.480282 22 H 3.876391 3.390984 4.283225 4.961857 4.305070 23 H 4.036498 2.646996 2.375667 4.710062 5.900871 24 H 7.125380 6.022417 6.290803 8.087608 8.203894 25 H 9.244300 8.002880 8.027285 10.128500 10.539268 26 H 10.662777 9.307856 9.048752 11.405892 12.259935 27 H 10.430428 9.049207 8.675528 11.099694 12.153211 28 H 10.796447 9.463420 9.284579 11.589653 12.301913 21 22 23 24 25 21 H 0.000000 22 H 2.494673 0.000000 23 H 5.560497 3.779610 0.000000 24 H 6.589345 4.188042 4.254020 0.000000 25 H 9.025909 6.572533 5.727095 2.484894 0.000000 26 H 11.060132 8.595898 6.725170 4.830246 2.596881 27 H 11.147235 8.721525 6.412924 5.538559 3.759544 28 H 10.966375 8.481241 6.925913 5.026173 2.986430 26 27 28 26 H 0.000000 27 H 1.771013 0.000000 28 H 1.764678 1.767108 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613745 -0.321217 -0.072336 2 6 0 -4.120674 -0.116586 -0.026548 3 6 0 -3.551076 1.088197 -0.452064 4 6 0 -2.182442 1.301771 -0.377925 5 6 0 -1.334100 0.295005 0.095061 6 6 0 -1.894665 -0.908063 0.535723 7 6 0 -3.270522 -1.103745 0.472907 8 1 0 -3.692428 -2.040786 0.828239 9 1 0 -1.253250 -1.676488 0.958058 10 7 0 0.047943 0.564405 0.142368 11 6 0 0.866021 -0.366185 -0.152038 12 6 0 2.324435 -0.184691 -0.079258 13 6 0 2.881580 1.028384 0.342478 14 6 0 4.260105 1.175671 0.400612 15 6 0 5.095790 0.116336 0.041499 16 6 0 4.547568 -1.092347 -0.377472 17 6 0 3.165210 -1.240778 -0.437606 18 1 0 2.730987 -2.182198 -0.766498 19 1 0 5.194526 -1.917702 -0.657699 20 1 0 6.173969 0.235724 0.089601 21 1 0 4.689728 2.117337 0.728633 22 1 0 2.213226 1.837872 0.618051 23 1 0 0.521197 -1.355261 -0.489373 24 1 0 -1.742015 2.240680 -0.698580 25 1 0 -4.195705 1.874033 -0.838823 26 1 0 -6.034958 0.048930 -1.011862 27 1 0 -5.871243 -1.379480 0.022221 28 1 0 -6.110550 0.215982 0.743264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6432244 0.2173680 0.2049353 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7227107675 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 -0.000005 0.000012 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -595.802155053 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001576 0.000030126 0.000301516 2 6 -0.000276919 0.000003277 -0.000151503 3 6 0.000112579 -0.000009036 0.000185103 4 6 0.000110386 -0.000017849 -0.000140045 5 6 -0.000081093 -0.000054654 -0.000054745 6 6 -0.000013455 0.000035435 0.000108173 7 6 0.000169379 0.000017353 -0.000127301 8 1 -0.000015099 -0.000000480 0.000001762 9 1 0.000028381 0.000003752 0.000014217 10 7 -0.000019377 0.000056702 0.000015795 11 6 -0.000053695 -0.000013355 0.000040729 12 6 0.000024499 -0.000010377 -0.000001666 13 6 -0.000034053 -0.000014954 -0.000049609 14 6 -0.000007608 -0.000011019 0.000030773 15 6 0.000007584 0.000006835 0.000009378 16 6 0.000001387 0.000009409 0.000016983 17 6 0.000012232 0.000003348 -0.000008003 18 1 -0.000009173 -0.000000786 0.000011955 19 1 -0.000011591 -0.000000774 -0.000017586 20 1 -0.000002918 0.000000970 -0.000001523 21 1 0.000005971 0.000002439 -0.000015653 22 1 0.000010396 0.000007083 0.000026139 23 1 0.000014633 0.000004619 -0.000004633 24 1 -0.000009856 -0.000004942 -0.000000719 25 1 -0.000009376 -0.000012009 -0.000024287 26 1 0.000018016 -0.000001788 -0.000061525 27 1 0.000018804 -0.000022257 -0.000059023 28 1 0.000008392 -0.000007069 -0.000044699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301516 RMS 0.000066491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136019 RMS 0.000031577 Search for a local minimum. Step number 7 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.70D-06 DEPred=-2.32D-07 R= 7.33D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1464D-01 Trust test= 7.33D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00056 0.01150 0.01539 0.01683 0.01828 Eigenvalues --- 0.02092 0.02103 0.02132 0.02135 0.02152 Eigenvalues --- 0.02164 0.02169 0.02176 0.02181 0.02187 Eigenvalues --- 0.02189 0.02195 0.02197 0.02206 0.02211 Eigenvalues --- 0.02234 0.03279 0.04432 0.07113 0.07176 Eigenvalues --- 0.14932 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16018 0.16178 0.21990 0.22000 Eigenvalues --- 0.22003 0.22045 0.22789 0.23460 0.23977 Eigenvalues --- 0.24281 0.24989 0.25003 0.25769 0.31444 Eigenvalues --- 0.31891 0.32963 0.33775 0.34845 0.35022 Eigenvalues --- 0.35070 0.35084 0.35133 0.35144 0.35296 Eigenvalues --- 0.35436 0.35467 0.35606 0.36243 0.41802 Eigenvalues --- 0.42261 0.42405 0.42548 0.44080 0.45671 Eigenvalues --- 0.46104 0.46296 0.46384 0.47009 0.47435 Eigenvalues --- 0.47485 0.48158 0.75565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.19525597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70041 -0.21846 -2.24501 1.28624 0.47682 Iteration 1 RMS(Cart)= 0.00485979 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 -0.00014 -0.00089 0.00026 -0.00063 2.84856 R2 2.06762 0.00003 0.00000 0.00007 0.00008 2.06770 R3 2.06592 0.00001 -0.00007 0.00017 0.00011 2.06602 R4 2.07061 0.00001 -0.00009 0.00019 0.00011 2.07072 R5 2.64360 0.00013 0.00034 0.00004 0.00038 2.64398 R6 2.63662 -0.00013 -0.00035 0.00003 -0.00033 2.63630 R7 2.62139 -0.00010 -0.00024 -0.00001 -0.00025 2.62114 R8 2.05509 0.00000 0.00001 -0.00001 -0.00001 2.05508 R9 2.64358 0.00009 0.00024 -0.00002 0.00022 2.64380 R10 2.05133 -0.00001 -0.00005 0.00001 -0.00004 2.05129 R11 2.64277 -0.00005 -0.00011 -0.00003 -0.00014 2.64263 R12 2.66234 0.00005 -0.00006 0.00013 0.00007 2.66241 R13 2.62884 0.00008 0.00016 0.00004 0.00020 2.62904 R14 2.05299 -0.00002 -0.00005 0.00000 -0.00005 2.05294 R15 2.05478 0.00001 0.00011 -0.00004 0.00007 2.05485 R16 2.40666 0.00005 0.00002 0.00003 0.00005 2.40671 R17 2.78067 0.00000 0.00000 0.00001 0.00001 2.78068 R18 2.07953 -0.00001 -0.00002 -0.00001 -0.00003 2.07950 R19 2.64550 -0.00002 -0.00006 0.00001 -0.00005 2.64544 R20 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R21 2.62216 0.00002 0.00005 0.00000 0.00006 2.62222 R22 2.05095 0.00000 -0.00004 0.00004 0.00000 2.05095 R23 2.63854 -0.00001 0.00000 -0.00002 -0.00003 2.63851 R24 2.05182 0.00000 -0.00004 0.00003 -0.00001 2.05181 R25 2.63005 0.00000 0.00000 0.00001 0.00001 2.63006 R26 2.05193 0.00000 -0.00001 0.00000 -0.00001 2.05192 R27 2.62975 0.00001 0.00003 -0.00001 0.00002 2.62977 R28 2.05128 0.00000 -0.00003 0.00003 0.00000 2.05128 R29 2.05537 0.00000 -0.00002 0.00002 0.00000 2.05537 A1 1.94056 0.00005 0.00051 -0.00016 0.00035 1.94091 A2 1.94121 0.00007 0.00098 -0.00019 0.00078 1.94199 A3 1.93891 0.00004 0.00064 -0.00014 0.00050 1.93941 A4 1.88712 -0.00006 -0.00099 0.00026 -0.00072 1.88639 A5 1.87419 -0.00006 -0.00092 0.00030 -0.00063 1.87356 A6 1.87907 -0.00004 -0.00035 -0.00004 -0.00039 1.87868 A7 2.10698 -0.00007 -0.00028 0.00005 -0.00023 2.10675 A8 2.11560 0.00007 0.00032 -0.00004 0.00028 2.11587 A9 2.06022 0.00000 -0.00004 -0.00002 -0.00006 2.06016 A10 2.11538 0.00001 0.00004 0.00007 0.00011 2.11549 A11 2.08190 -0.00003 -0.00019 -0.00013 -0.00031 2.08159 A12 2.08586 0.00002 0.00014 0.00006 0.00020 2.08606 A13 2.10086 -0.00003 -0.00015 -0.00004 -0.00019 2.10067 A14 2.11494 0.00002 0.00013 0.00002 0.00015 2.11509 A15 2.06724 0.00001 0.00002 0.00002 0.00004 2.06728 A16 2.07438 0.00001 0.00018 -0.00003 0.00015 2.07453 A17 2.05853 0.00002 0.00008 0.00010 0.00019 2.05872 A18 2.14972 -0.00004 -0.00027 -0.00008 -0.00035 2.14938 A19 2.09811 -0.00001 -0.00019 0.00011 -0.00009 2.09803 A20 2.08784 -0.00002 -0.00026 -0.00001 -0.00026 2.08758 A21 2.09669 0.00003 0.00045 -0.00010 0.00036 2.09705 A22 2.11680 0.00001 0.00015 -0.00009 0.00006 2.11686 A23 2.08320 0.00001 -0.00003 0.00007 0.00004 2.08324 A24 2.08314 -0.00001 -0.00012 0.00002 -0.00010 2.08304 A25 2.07448 0.00003 -0.00012 0.00003 -0.00010 2.07438 A26 2.13543 0.00000 -0.00004 0.00004 0.00000 2.13543 A27 2.12509 -0.00001 -0.00009 -0.00006 -0.00015 2.12494 A28 2.02261 0.00001 0.00011 0.00003 0.00014 2.02274 A29 2.11324 0.00000 0.00009 -0.00004 0.00005 2.11328 A30 2.08369 0.00001 0.00005 0.00002 0.00007 2.08376 A31 2.08626 -0.00002 -0.00014 0.00002 -0.00012 2.08614 A32 2.09437 0.00001 0.00008 -0.00001 0.00006 2.09443 A33 2.06884 0.00002 0.00029 -0.00003 0.00027 2.06911 A34 2.11997 -0.00003 -0.00037 0.00004 -0.00033 2.11964 A35 2.09821 0.00001 0.00007 -0.00001 0.00006 2.09827 A36 2.09187 -0.00002 -0.00021 0.00000 -0.00020 2.09167 A37 2.09310 0.00001 0.00014 0.00001 0.00015 2.09325 A38 2.09504 -0.00002 -0.00014 0.00002 -0.00012 2.09493 A39 2.09380 0.00001 0.00007 -0.00001 0.00006 2.09386 A40 2.09434 0.00001 0.00007 -0.00001 0.00006 2.09440 A41 2.09085 0.00001 0.00005 0.00000 0.00004 2.09090 A42 2.09818 0.00002 0.00023 -0.00005 0.00018 2.09836 A43 2.09415 -0.00002 -0.00028 0.00006 -0.00023 2.09393 A44 2.10163 0.00001 0.00009 -0.00002 0.00007 2.10170 A45 2.08489 0.00001 0.00012 0.00000 0.00012 2.08500 A46 2.09666 -0.00002 -0.00021 0.00002 -0.00019 2.09648 D1 0.76107 -0.00001 -0.00936 -0.00330 -0.01266 0.74841 D2 -2.41121 -0.00002 -0.00950 -0.00366 -0.01315 -2.42436 D3 2.86520 -0.00002 -0.00960 -0.00320 -0.01281 2.85239 D4 -0.30708 -0.00002 -0.00974 -0.00356 -0.01330 -0.32038 D5 -1.32516 0.00000 -0.00896 -0.00348 -0.01244 -1.33760 D6 1.78574 0.00000 -0.00909 -0.00384 -0.01293 1.77282 D7 3.10844 0.00000 -0.00038 -0.00039 -0.00077 3.10767 D8 -0.02279 0.00000 -0.00032 -0.00040 -0.00072 -0.02351 D9 -0.00342 0.00000 -0.00025 -0.00005 -0.00030 -0.00372 D10 -3.13464 0.00000 -0.00019 -0.00006 -0.00025 -3.13489 D11 -3.12335 0.00000 0.00016 0.00037 0.00053 -3.12282 D12 0.00854 0.00000 0.00067 0.00020 0.00087 0.00941 D13 -0.01165 0.00000 0.00002 0.00003 0.00005 -0.01160 D14 3.12025 0.00000 0.00053 -0.00014 0.00039 3.12063 D15 0.02962 0.00000 0.00021 0.00016 0.00037 0.02999 D16 -3.13033 0.00000 0.00015 -0.00002 0.00013 -3.13020 D17 -3.12236 0.00000 0.00015 0.00017 0.00032 -3.12204 D18 0.00087 0.00000 0.00009 -0.00001 0.00008 0.00096 D19 -0.04017 0.00000 0.00005 -0.00025 -0.00020 -0.04037 D20 3.13604 0.00001 0.00002 0.00000 0.00002 3.13606 D21 3.11928 0.00000 0.00011 -0.00008 0.00003 3.11932 D22 0.01231 0.00001 0.00007 0.00017 0.00025 0.01256 D23 0.02528 0.00000 -0.00028 0.00023 -0.00004 0.02524 D24 -3.08102 0.00000 -0.00032 0.00011 -0.00021 -3.08123 D25 3.13033 -0.00001 -0.00023 -0.00003 -0.00026 3.13008 D26 0.02403 -0.00001 -0.00027 -0.00015 -0.00042 0.02361 D27 -2.48130 0.00004 0.00261 0.00205 0.00466 -2.47664 D28 0.69652 0.00005 0.00257 0.00231 0.00488 0.70140 D29 0.00056 0.00000 0.00024 -0.00012 0.00012 0.00068 D30 -3.13134 0.00000 -0.00027 0.00005 -0.00022 -3.13155 D31 3.10668 0.00000 0.00027 0.00001 0.00028 3.10696 D32 -0.02521 0.00000 -0.00024 0.00018 -0.00006 -0.02527 D33 -3.10050 -0.00001 -0.00083 0.00066 -0.00018 -3.10068 D34 0.05420 0.00002 0.00029 0.00019 0.00048 0.05468 D35 0.01789 0.00003 0.00160 0.00104 0.00263 0.02052 D36 -3.12330 0.00003 0.00162 0.00102 0.00265 -3.12065 D37 -3.13610 0.00000 0.00053 0.00148 0.00201 -3.13409 D38 0.00590 0.00000 0.00056 0.00146 0.00202 0.00793 D39 -3.13978 0.00000 0.00005 0.00000 0.00006 -3.13973 D40 0.00146 0.00000 0.00021 -0.00007 0.00013 0.00159 D41 0.00140 0.00000 0.00003 0.00002 0.00004 0.00145 D42 -3.14054 0.00000 0.00018 -0.00006 0.00012 -3.14042 D43 3.14103 0.00000 -0.00005 -0.00007 -0.00012 3.14091 D44 0.00118 0.00000 0.00008 -0.00008 0.00000 0.00119 D45 -0.00016 0.00000 -0.00002 -0.00009 -0.00011 -0.00027 D46 -3.14001 0.00000 0.00011 -0.00009 0.00002 -3.13999 D47 -0.00171 0.00000 0.00000 0.00003 0.00003 -0.00169 D48 -3.14093 0.00000 -0.00001 0.00007 0.00006 -3.14088 D49 3.14024 0.00000 -0.00016 0.00011 -0.00005 3.14019 D50 0.00102 0.00000 -0.00017 0.00015 -0.00002 0.00100 D51 0.00078 0.00000 -0.00003 -0.00001 -0.00003 0.00074 D52 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14039 D53 3.13999 0.00000 -0.00002 -0.00004 -0.00006 3.13993 D54 -0.00117 0.00000 0.00001 -0.00004 -0.00002 -0.00120 D55 0.00047 0.00000 0.00003 -0.00006 -0.00003 0.00044 D56 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D57 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D58 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D59 -0.00077 0.00000 -0.00001 0.00011 0.00010 -0.00067 D60 3.13906 0.00000 -0.00014 0.00011 -0.00002 3.13904 D61 -3.14149 0.00000 0.00000 0.00004 0.00004 -3.14145 D62 -0.00165 0.00000 -0.00013 0.00005 -0.00008 -0.00173 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018637 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-9.805722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000715 0.002029 -0.001427 2 6 0 0.004404 -0.000630 1.505954 3 6 0 1.209770 -0.002452 2.216348 4 6 0 1.226972 0.035329 3.602775 5 6 0 0.028736 0.040157 4.324933 6 6 0 -1.181502 0.055736 3.624461 7 6 0 -1.185443 0.035837 2.233382 8 1 0 -2.134296 0.057834 1.702738 9 1 0 -2.117834 0.116614 4.171977 10 7 0 0.105346 0.072323 5.731366 11 6 0 -0.731215 -0.608923 6.408167 12 6 0 -0.753518 -0.591948 7.879370 13 6 0 0.140290 0.203022 8.606605 14 6 0 0.100997 0.200175 9.993665 15 6 0 -0.829450 -0.592287 10.668761 16 6 0 -1.721286 -1.383807 9.951028 17 6 0 -1.681899 -1.382853 8.559969 18 1 0 -2.374848 -2.001237 7.993918 19 1 0 -2.445737 -2.001390 10.472615 20 1 0 -0.857329 -0.590520 11.754232 21 1 0 0.794999 0.818253 10.555131 22 1 0 0.854278 0.812237 8.061641 23 1 0 -1.475844 -1.258360 5.923711 24 1 0 2.162489 0.044480 4.153256 25 1 0 2.149333 -0.024229 1.669166 26 1 0 0.745103 -0.691762 -0.400974 27 1 0 -0.978716 -0.287371 -0.395192 28 1 0 0.234627 0.997117 -0.395304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507392 0.000000 3 C 2.526622 1.399132 0.000000 4 C 3.807702 2.427472 1.387048 0.000000 5 C 4.326628 2.819379 2.417186 1.399037 0.000000 6 C 3.813687 2.428502 2.775671 2.408658 1.398420 7 C 2.529644 1.395069 2.395579 2.773982 2.418436 8 H 2.731201 2.148529 3.383816 3.861187 3.399254 9 H 4.681092 3.409592 3.861556 3.393866 2.153370 10 N 5.734205 4.227247 3.685200 2.406307 1.408885 11 C 6.479953 4.994281 4.659032 3.481348 2.310561 12 C 7.938922 6.445505 6.022610 4.754480 3.693982 13 C 8.611533 7.104870 6.482391 5.123213 4.286220 14 C 9.997573 8.490635 7.858568 6.491415 5.671450 15 C 10.718812 9.219675 8.714908 7.385861 6.432777 16 C 10.194718 8.729860 8.385971 7.141883 6.061616 17 C 8.834126 7.383311 7.106954 5.920012 4.784011 18 H 8.577594 7.194229 7.086956 6.033477 4.837970 19 H 10.940630 9.508272 9.247943 8.051815 6.934330 20 H 11.801713 10.301347 9.777011 8.436957 7.508485 21 H 10.617923 9.120483 8.389332 7.009624 6.325184 22 H 8.148651 6.660335 5.912490 4.541363 3.903923 23 H 6.234729 4.825929 4.747038 3.790197 2.550686 24 H 4.684297 3.415783 2.159048 1.085498 2.140653 25 H 2.722917 2.151259 1.087502 2.143161 3.399144 26 H 1.094179 2.159323 2.746168 4.097666 4.835606 27 H 1.093293 2.159422 3.419180 4.577437 4.837542 28 H 1.095776 2.159463 2.961548 4.230179 4.820664 6 7 8 9 10 6 C 0.000000 7 C 1.391226 0.000000 8 H 2.144957 1.087378 0.000000 9 H 1.086369 2.152679 2.469994 0.000000 10 N 2.468866 3.728720 4.609344 2.715913 0.000000 11 C 2.897162 4.248631 4.955226 2.729406 1.273574 12 C 4.325149 5.697179 6.362354 4.013500 2.406829 13 C 5.156606 6.511796 7.270365 4.977200 2.878420 14 C 6.498648 7.867904 8.588147 6.230750 4.264218 15 C 7.082799 8.466220 9.083769 6.661132 5.068868 16 C 6.510691 7.865403 8.383507 5.983807 4.823116 17 C 5.165189 6.502680 7.021528 4.657565 3.648668 18 H 4.974672 6.224799 6.623940 4.377051 3.945903 19 H 7.261355 8.580419 9.013775 6.655186 5.769554 20 H 8.161857 9.547070 10.153006 7.718776 6.135227 21 H 7.247218 8.589867 9.355419 7.051351 4.929578 22 H 4.940168 6.223492 7.066565 4.944373 2.557059 23 H 2.664589 3.921454 4.470183 2.317601 2.075542 24 H 3.385562 3.859357 4.946471 4.280972 2.592884 25 H 3.863163 3.382702 4.284546 4.949001 4.548480 26 H 4.524896 3.346078 3.643959 5.455434 6.212786 27 H 4.039363 2.656427 2.419885 4.724387 6.232117 28 H 4.364645 3.138574 3.300882 5.212428 6.197422 11 12 13 14 15 11 C 0.000000 12 C 1.471471 0.000000 13 C 2.500382 1.399907 0.000000 14 C 3.768689 2.414103 1.387619 0.000000 15 C 4.261759 2.790424 2.413587 1.396238 0.000000 16 C 3.759329 2.419790 2.791230 2.414856 1.391767 17 C 2.476494 1.396652 2.416102 2.782118 2.408043 18 H 2.674822 2.151262 3.400009 3.869756 3.395318 19 H 4.625829 3.402213 3.876721 3.400314 2.153237 20 H 5.347584 3.876252 3.395955 2.154805 1.085830 21 H 4.643649 3.397979 2.145671 1.085773 2.154383 22 H 2.695823 2.142420 1.085314 2.162121 3.406567 23 H 1.100426 2.188713 3.456219 4.601986 4.834975 24 H 3.726269 4.774104 4.893541 6.195512 7.197846 25 H 5.576518 6.878625 7.226061 8.575740 9.496765 26 H 6.967839 8.415458 9.072096 10.452701 11.181599 27 H 6.815449 8.283228 9.084328 10.456186 11.069161 28 H 7.056871 8.483619 9.037358 10.420348 11.228179 16 17 18 19 20 16 C 0.000000 17 C 1.391617 0.000000 18 H 2.153751 1.087654 0.000000 19 H 1.085492 2.150408 2.479711 0.000000 20 H 2.151109 3.392790 4.293361 2.481156 0.000000 21 H 3.397896 3.867888 4.955528 4.296460 2.480458 22 H 3.876328 3.391009 4.283395 4.961793 4.304945 23 H 4.036739 2.647228 2.376095 4.710129 5.901148 24 H 7.123052 6.019611 6.286737 8.084283 8.203497 25 H 9.242260 8.000460 8.023668 10.125441 10.538940 26 H 10.664237 9.309482 9.051134 11.407521 12.260794 27 H 10.430621 9.049280 8.675464 11.099516 12.153812 28 H 10.795414 9.462253 9.283238 11.588229 12.301389 21 22 23 24 25 21 H 0.000000 22 H 2.494202 0.000000 23 H 5.560495 3.779892 0.000000 24 H 6.591871 4.192415 4.250809 0.000000 25 H 9.027977 6.575757 5.724171 2.485074 0.000000 26 H 11.059786 8.595917 6.727205 4.826184 2.589005 27 H 11.148006 8.722788 6.412370 5.537660 3.757061 28 H 10.966222 8.481631 6.924076 5.031259 2.995210 26 27 28 26 H 0.000000 27 H 1.770626 0.000000 28 H 1.764349 1.766949 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613424 -0.321011 -0.072326 2 6 0 -4.120609 -0.116906 -0.026746 3 6 0 -3.550526 1.086293 -0.456733 4 6 0 -2.182116 1.300309 -0.382225 5 6 0 -1.334186 0.295203 0.095355 6 6 0 -1.895005 -0.906103 0.540242 7 6 0 -3.270932 -1.101957 0.477177 8 1 0 -3.693047 -2.037747 0.835657 9 1 0 -1.253638 -1.672756 0.965786 10 7 0 0.047901 0.564495 0.143053 11 6 0 0.865882 -0.365983 -0.152088 12 6 0 2.324325 -0.184707 -0.079237 13 6 0 2.881653 1.026906 0.346343 14 6 0 4.260224 1.174071 0.404407 15 6 0 5.095870 0.116064 0.041365 16 6 0 4.547458 -1.091203 -0.381444 17 6 0 3.165067 -1.239509 -0.441430 18 1 0 2.730927 -2.179901 -0.773358 19 1 0 5.194134 -1.915720 -0.664772 20 1 0 6.174058 0.235342 0.089430 21 1 0 4.689729 2.114710 0.735506 22 1 0 2.213655 1.835608 0.625065 23 1 0 0.520798 -1.354513 -0.490708 24 1 0 -1.741374 2.237912 -0.706191 25 1 0 -4.195063 1.870340 -0.847251 26 1 0 -6.036231 0.057270 -1.007935 27 1 0 -5.871699 -1.379918 0.013112 28 1 0 -6.109644 0.209087 0.748337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6430713 0.2173329 0.2049759 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7208896044 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000002 0.000015 Ang= 0.00 deg. 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(RM062X) = -595.802156231 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019906 -0.000017883 -0.000037276 2 6 -0.000037317 0.000009393 0.000015703 3 6 0.000015098 -0.000001278 0.000033042 4 6 0.000018308 -0.000018738 -0.000027049 5 6 0.000005547 -0.000030544 -0.000023439 6 6 0.000022815 0.000010318 0.000057993 7 6 0.000012271 0.000006003 -0.000052864 8 1 0.000002481 0.000002801 0.000008460 9 1 -0.000001263 -0.000002638 0.000009842 10 7 -0.000036782 0.000037486 0.000019618 11 6 0.000006948 -0.000011612 -0.000012330 12 6 0.000003561 -0.000012997 0.000009794 13 6 -0.000005180 0.000010129 -0.000004456 14 6 -0.000000125 -0.000007534 0.000009240 15 6 0.000004894 0.000006992 -0.000002076 16 6 -0.000007942 -0.000000766 -0.000008602 17 6 0.000000746 -0.000001173 -0.000003095 18 1 -0.000005200 0.000008348 0.000001195 19 1 -0.000003620 0.000007361 0.000002508 20 1 -0.000003371 0.000000630 0.000000270 21 1 0.000000002 -0.000002803 -0.000002569 22 1 0.000002896 -0.000005554 -0.000001517 23 1 -0.000014829 0.000020625 -0.000014854 24 1 0.000003845 -0.000007038 -0.000005981 25 1 -0.000000495 -0.000009532 -0.000008111 26 1 0.000007811 -0.000002768 0.000009732 27 1 -0.000003045 0.000008659 0.000012794 28 1 -0.000007959 0.000004111 0.000014026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057993 RMS 0.000016025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074063 RMS 0.000012927 Search for a local minimum. Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.18D-06 DEPred=-9.81D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8192D-02 Trust test= 1.20D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00057 0.01032 0.01459 0.01543 0.01828 Eigenvalues --- 0.02059 0.02104 0.02132 0.02141 0.02156 Eigenvalues --- 0.02165 0.02169 0.02176 0.02181 0.02183 Eigenvalues --- 0.02188 0.02194 0.02197 0.02206 0.02210 Eigenvalues --- 0.02224 0.03353 0.04394 0.07143 0.07240 Eigenvalues --- 0.14644 0.15993 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16011 0.16047 0.16756 0.21928 0.22000 Eigenvalues --- 0.22004 0.22081 0.22646 0.23429 0.24028 Eigenvalues --- 0.24236 0.25000 0.25294 0.26231 0.31454 Eigenvalues --- 0.31929 0.33255 0.33771 0.34853 0.35004 Eigenvalues --- 0.35056 0.35088 0.35093 0.35176 0.35295 Eigenvalues --- 0.35349 0.35463 0.35626 0.36031 0.41493 Eigenvalues --- 0.42262 0.42358 0.42546 0.43426 0.45468 Eigenvalues --- 0.45829 0.46167 0.46334 0.46614 0.47070 Eigenvalues --- 0.47486 0.47546 0.75444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.89042071D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97635 0.52650 -0.61678 0.25667 -0.14274 Iteration 1 RMS(Cart)= 0.00210575 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84856 0.00000 -0.00012 0.00006 -0.00006 2.84850 R2 2.06770 0.00000 -0.00003 -0.00001 -0.00004 2.06766 R3 2.06602 0.00000 0.00002 -0.00001 0.00001 2.06604 R4 2.07072 0.00000 0.00002 -0.00002 0.00000 2.07072 R5 2.64398 0.00002 0.00004 -0.00001 0.00003 2.64401 R6 2.63630 -0.00002 -0.00001 -0.00002 -0.00003 2.63627 R7 2.62114 -0.00002 -0.00001 -0.00002 -0.00002 2.62112 R8 2.05508 0.00000 -0.00001 0.00001 0.00000 2.05508 R9 2.64380 0.00002 -0.00001 0.00003 0.00002 2.64382 R10 2.05129 0.00000 -0.00001 0.00000 -0.00001 2.05129 R11 2.64263 -0.00004 -0.00001 -0.00004 -0.00004 2.64259 R12 2.66241 -0.00001 -0.00008 0.00007 -0.00001 2.66240 R13 2.62904 0.00002 -0.00001 0.00003 0.00002 2.62906 R14 2.05294 0.00001 0.00000 0.00001 0.00001 2.05295 R15 2.05485 -0.00001 0.00002 -0.00002 0.00000 2.05485 R16 2.40671 -0.00001 -0.00003 0.00002 -0.00001 2.40670 R17 2.78068 0.00000 0.00000 0.00001 0.00001 2.78069 R18 2.07950 0.00000 0.00001 0.00000 0.00001 2.07951 R19 2.64544 0.00000 -0.00001 0.00000 -0.00001 2.64543 R20 2.63929 0.00000 0.00000 -0.00001 -0.00001 2.63928 R21 2.62222 0.00000 0.00001 0.00000 0.00001 2.62223 R22 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R23 2.63851 -0.00001 0.00000 -0.00001 -0.00001 2.63850 R24 2.05181 0.00000 0.00000 0.00000 -0.00001 2.05181 R25 2.63006 0.00000 0.00000 0.00001 0.00001 2.63007 R26 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R27 2.62977 0.00000 0.00001 -0.00001 0.00000 2.62977 R28 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R29 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 A1 1.94091 -0.00001 0.00008 -0.00004 0.00004 1.94095 A2 1.94199 -0.00001 0.00023 -0.00019 0.00004 1.94203 A3 1.93941 -0.00002 0.00018 -0.00021 -0.00003 1.93938 A4 1.88639 0.00002 -0.00023 0.00025 0.00002 1.88642 A5 1.87356 0.00002 -0.00018 0.00023 0.00005 1.87361 A6 1.87868 0.00001 -0.00012 -0.00001 -0.00013 1.87855 A7 2.10675 -0.00001 0.00004 -0.00002 0.00002 2.10677 A8 2.11587 0.00000 -0.00002 -0.00003 -0.00005 2.11582 A9 2.06016 0.00001 -0.00003 0.00005 0.00002 2.06018 A10 2.11549 0.00000 0.00002 0.00001 0.00003 2.11553 A11 2.08159 -0.00001 -0.00003 -0.00006 -0.00009 2.08150 A12 2.08606 0.00001 0.00001 0.00005 0.00005 2.08611 A13 2.10067 -0.00002 -0.00004 -0.00004 -0.00008 2.10059 A14 2.11509 0.00000 0.00003 -0.00003 0.00000 2.11509 A15 2.06728 0.00001 0.00000 0.00008 0.00008 2.06736 A16 2.07453 0.00001 0.00006 0.00001 0.00007 2.07460 A17 2.05872 0.00006 0.00004 0.00020 0.00023 2.05895 A18 2.14938 -0.00007 -0.00009 -0.00022 -0.00031 2.14907 A19 2.09803 0.00000 -0.00005 0.00004 -0.00001 2.09802 A20 2.08758 -0.00001 -0.00006 -0.00002 -0.00008 2.08749 A21 2.09705 0.00001 0.00011 -0.00001 0.00010 2.09714 A22 2.11686 -0.00001 0.00004 -0.00007 -0.00003 2.11683 A23 2.08324 0.00001 -0.00002 0.00008 0.00005 2.08330 A24 2.08304 0.00000 -0.00002 0.00000 -0.00002 2.08302 A25 2.07438 -0.00007 -0.00016 -0.00010 -0.00026 2.07412 A26 2.13543 0.00000 -0.00001 0.00003 0.00002 2.13545 A27 2.12494 -0.00002 -0.00003 -0.00007 -0.00010 2.12483 A28 2.02274 0.00001 0.00004 0.00005 0.00008 2.02282 A29 2.11328 -0.00001 0.00002 -0.00005 -0.00002 2.11326 A30 2.08376 0.00000 0.00000 0.00002 0.00002 2.08378 A31 2.08614 0.00000 -0.00003 0.00003 0.00000 2.08614 A32 2.09443 0.00000 0.00001 -0.00001 0.00000 2.09444 A33 2.06911 0.00000 0.00006 -0.00003 0.00002 2.06913 A34 2.11964 0.00000 -0.00007 0.00004 -0.00003 2.11961 A35 2.09827 0.00000 0.00001 -0.00001 0.00000 2.09827 A36 2.09167 0.00000 -0.00004 0.00001 -0.00003 2.09163 A37 2.09325 0.00000 0.00003 0.00000 0.00003 2.09328 A38 2.09493 0.00000 -0.00003 0.00002 -0.00001 2.09492 A39 2.09386 0.00000 0.00001 0.00000 0.00001 2.09387 A40 2.09440 0.00000 0.00002 -0.00002 0.00000 2.09440 A41 2.09090 0.00000 0.00001 0.00000 0.00001 2.09090 A42 2.09836 0.00000 0.00005 -0.00005 0.00000 2.09836 A43 2.09393 0.00000 -0.00006 0.00005 -0.00001 2.09392 A44 2.10170 0.00000 0.00002 -0.00002 0.00000 2.10170 A45 2.08500 0.00000 0.00002 0.00000 0.00002 2.08503 A46 2.09648 0.00000 -0.00004 0.00002 -0.00002 2.09646 D1 0.74841 -0.00001 -0.00595 -0.00145 -0.00740 0.74101 D2 -2.42436 0.00000 -0.00613 -0.00146 -0.00760 -2.43196 D3 2.85239 0.00000 -0.00603 -0.00128 -0.00732 2.84508 D4 -0.32038 0.00000 -0.00621 -0.00130 -0.00751 -0.32789 D5 -1.33760 -0.00001 -0.00590 -0.00157 -0.00747 -1.34507 D6 1.77282 -0.00001 -0.00608 -0.00158 -0.00767 1.76515 D7 3.10767 0.00000 -0.00033 0.00001 -0.00032 3.10735 D8 -0.02351 0.00000 -0.00027 -0.00013 -0.00040 -0.02390 D9 -0.00372 0.00000 -0.00016 0.00002 -0.00013 -0.00385 D10 -3.13489 0.00000 -0.00009 -0.00011 -0.00021 -3.13510 D11 -3.12282 0.00000 0.00019 0.00015 0.00034 -3.12248 D12 0.00941 0.00000 0.00041 0.00002 0.00043 0.00984 D13 -0.01160 0.00000 0.00001 0.00014 0.00015 -0.01145 D14 3.12063 0.00000 0.00024 0.00001 0.00024 3.12088 D15 0.02999 0.00000 0.00012 -0.00014 -0.00001 0.02998 D16 -3.13020 0.00000 0.00000 0.00002 0.00003 -3.13017 D17 -3.12204 0.00000 0.00006 0.00000 0.00006 -3.12198 D18 0.00096 0.00000 -0.00006 0.00016 0.00010 0.00105 D19 -0.04037 0.00000 0.00005 0.00009 0.00014 -0.04023 D20 3.13606 0.00001 -0.00029 0.00043 0.00015 3.13621 D21 3.11932 0.00000 0.00017 -0.00007 0.00010 3.11942 D22 0.01256 0.00000 -0.00017 0.00028 0.00011 0.01267 D23 0.02524 0.00000 -0.00020 0.00007 -0.00012 0.02512 D24 -3.08123 -0.00001 -0.00030 -0.00001 -0.00030 -3.08154 D25 3.13008 0.00000 0.00017 -0.00028 -0.00012 3.12996 D26 0.02361 -0.00001 0.00007 -0.00036 -0.00030 0.02331 D27 -2.47664 0.00000 0.00056 0.00021 0.00076 -2.47588 D28 0.70140 0.00000 0.00020 0.00056 0.00076 0.70215 D29 0.00068 0.00000 0.00016 -0.00019 -0.00002 0.00066 D30 -3.13155 0.00000 -0.00006 -0.00006 -0.00012 -3.13167 D31 3.10696 0.00000 0.00026 -0.00011 0.00016 3.10712 D32 -0.02527 0.00000 0.00004 0.00003 0.00006 -0.02521 D33 -3.10068 -0.00002 -0.00016 -0.00026 -0.00041 -3.10109 D34 0.05468 -0.00002 0.00003 -0.00049 -0.00047 0.05421 D35 0.02052 0.00001 0.00037 0.00069 0.00106 0.02158 D36 -3.12065 0.00000 0.00041 0.00056 0.00097 -3.11968 D37 -3.13409 0.00001 0.00019 0.00092 0.00111 -3.13298 D38 0.00793 0.00001 0.00024 0.00078 0.00102 0.00895 D39 -3.13973 0.00000 0.00001 -0.00004 -0.00003 -3.13975 D40 0.00159 0.00000 0.00008 -0.00012 -0.00004 0.00155 D41 0.00145 0.00000 -0.00004 0.00009 0.00006 0.00150 D42 -3.14042 0.00000 0.00003 0.00001 0.00004 -3.14038 D43 3.14091 0.00000 -0.00005 0.00007 0.00002 3.14093 D44 0.00119 0.00000 0.00000 0.00000 0.00001 0.00119 D45 -0.00027 0.00000 0.00000 -0.00006 -0.00007 -0.00033 D46 -3.13999 0.00000 0.00005 -0.00013 -0.00008 -3.14007 D47 -0.00169 0.00000 0.00005 -0.00007 -0.00002 -0.00171 D48 -3.14088 0.00000 0.00002 0.00002 0.00004 -3.14084 D49 3.14019 0.00000 -0.00002 0.00002 -0.00001 3.14018 D50 0.00100 0.00000 -0.00006 0.00011 0.00005 0.00105 D51 0.00074 0.00000 -0.00002 0.00002 0.00000 0.00074 D52 -3.14039 0.00000 -0.00003 0.00006 0.00003 -3.14035 D53 3.13993 0.00000 0.00001 -0.00007 -0.00006 3.13987 D54 -0.00120 0.00000 0.00000 -0.00003 -0.00003 -0.00122 D55 0.00044 0.00000 -0.00002 0.00001 -0.00001 0.00043 D56 3.14121 0.00000 0.00000 0.00003 0.00002 3.14124 D57 3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14153 D58 -0.00085 0.00000 0.00001 -0.00002 -0.00001 -0.00086 D59 -0.00067 0.00000 0.00003 0.00001 0.00004 -0.00063 D60 3.13904 0.00000 -0.00002 0.00008 0.00005 3.13909 D61 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D62 -0.00173 0.00000 -0.00004 0.00006 0.00002 -0.00171 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012965 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-1.690912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001081 0.001985 -0.001252 2 6 0 0.004368 -0.000914 1.506094 3 6 0 1.209887 -0.004086 2.216258 4 6 0 1.227453 0.033844 3.602664 5 6 0 0.029319 0.040203 4.325006 6 6 0 -1.181036 0.056980 3.624810 7 6 0 -1.185294 0.036896 2.233724 8 1 0 -2.134253 0.059726 1.703299 9 1 0 -2.117146 0.118764 4.172613 10 7 0 0.105845 0.072627 5.731433 11 6 0 -0.731147 -0.608282 6.408034 12 6 0 -0.753537 -0.591650 7.879246 13 6 0 0.139864 0.203588 8.606680 14 6 0 0.100504 0.200459 9.993742 15 6 0 -0.829626 -0.592533 10.668639 16 6 0 -1.721082 -1.384303 9.950698 17 6 0 -1.681633 -1.383058 8.559641 18 1 0 -2.374324 -2.001604 7.993456 19 1 0 -2.445308 -2.002287 10.472122 20 1 0 -0.857588 -0.590969 11.754108 21 1 0 0.794183 0.818785 10.555328 22 1 0 0.853620 0.813233 8.061894 23 1 0 -1.476126 -1.257106 5.923288 24 1 0 2.163104 0.041971 4.152926 25 1 0 2.149266 -0.027122 1.668814 26 1 0 0.749033 -0.686943 -0.401118 27 1 0 -0.977317 -0.293484 -0.394910 28 1 0 0.227766 0.998652 -0.394964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507360 0.000000 3 C 2.526624 1.399149 0.000000 4 C 3.807692 2.427498 1.387036 0.000000 5 C 4.326534 2.819321 2.417130 1.399050 0.000000 6 C 3.813613 2.428474 2.775654 2.408701 1.398397 7 C 2.529565 1.395052 2.395595 2.774050 2.418420 8 H 2.731163 2.148550 3.383854 3.861259 3.399231 9 H 4.681082 3.409614 3.861550 3.393876 2.153302 10 N 5.734118 4.227197 3.685275 2.406485 1.408881 11 C 6.479536 4.993886 4.658718 3.481170 2.310379 12 C 7.938567 6.445188 6.022433 4.754442 3.693877 13 C 8.611446 7.104822 6.482713 5.123654 4.286216 14 C 9.997481 8.490581 7.858870 6.491815 5.671448 15 C 10.718513 9.219424 8.714851 7.385928 6.432716 16 C 10.194190 8.729391 8.385532 7.141606 6.061480 17 C 8.833544 7.382780 7.106403 5.919630 4.783845 18 H 8.576831 7.193525 7.086090 6.032819 4.837769 19 H 10.939969 9.507684 9.247300 8.051364 6.934161 20 H 11.801428 10.301112 9.776987 8.437051 7.508432 21 H 10.617956 9.120545 8.389876 7.010235 6.325197 22 H 8.148802 6.660524 5.913240 4.542239 3.904022 23 H 6.233879 4.825089 4.746240 3.789615 2.550271 24 H 4.684281 3.415801 2.159034 1.085494 2.140713 25 H 2.722859 2.151221 1.087501 2.143183 3.399127 26 H 1.094159 2.159310 2.743963 4.096179 4.835594 27 H 1.093300 2.159425 3.418451 4.576980 4.837588 28 H 1.095776 2.159413 2.964545 4.232170 4.820386 6 7 8 9 10 6 C 0.000000 7 C 1.391237 0.000000 8 H 2.144956 1.087380 0.000000 9 H 1.086375 2.152752 2.470079 0.000000 10 N 2.468637 3.728577 4.609129 2.715463 0.000000 11 C 2.896777 4.248220 4.954743 2.728864 1.273571 12 C 4.324778 5.696789 6.361838 4.012885 2.406844 13 C 5.156093 6.511405 7.269730 4.976167 2.878428 14 C 6.498172 7.867523 8.587514 6.229782 4.264229 15 C 7.082435 8.465842 9.083216 6.660481 5.068880 16 C 6.510439 7.865022 8.383050 5.983506 4.823122 17 C 5.164966 6.502296 7.021106 4.657377 3.648679 18 H 4.974614 6.224451 6.623655 4.377321 3.945937 19 H 7.261175 8.580041 9.013374 6.655100 5.769556 20 H 8.161492 9.546692 10.152440 7.718113 6.135240 21 H 7.246649 8.589457 9.354695 7.050171 4.929556 22 H 4.939581 6.223138 7.065897 4.943101 2.557091 23 H 2.664001 3.920703 4.469394 2.317064 2.075483 24 H 3.385616 3.859421 4.946540 4.280984 2.593249 25 H 3.863147 3.382679 4.284538 4.948997 4.548670 26 H 4.526221 3.347828 3.646837 5.457395 6.212795 27 H 4.040107 2.657465 2.421928 4.725614 6.232123 28 H 4.362345 3.135557 3.295971 5.209183 6.197188 11 12 13 14 15 11 C 0.000000 12 C 1.471476 0.000000 13 C 2.500367 1.399903 0.000000 14 C 3.768688 2.414108 1.387625 0.000000 15 C 4.261772 2.790431 2.413586 1.396232 0.000000 16 C 3.759341 2.419784 2.791219 2.414849 1.391773 17 C 2.476512 1.396649 2.416094 2.782119 2.408053 18 H 2.674872 2.151271 3.400008 3.869754 3.395316 19 H 4.625841 3.402204 3.876709 3.400308 2.153242 20 H 5.347597 3.876259 3.395959 2.154805 1.085830 21 H 4.643619 3.397967 2.145654 1.085770 2.154394 22 H 2.695820 2.142431 1.085314 2.162109 3.406555 23 H 1.100430 2.188776 3.456247 4.602049 4.835078 24 H 3.726262 4.774278 4.894439 6.196335 7.198163 25 H 5.576266 6.878548 7.226680 8.576343 9.496860 26 H 6.968620 8.416128 9.072185 10.452808 11.182155 27 H 6.814671 8.282550 9.084260 10.456087 11.068575 28 H 7.055675 8.482604 9.037115 10.420103 11.227345 16 17 18 19 20 16 C 0.000000 17 C 1.391616 0.000000 18 H 2.153736 1.087651 0.000000 19 H 1.085491 2.150402 2.479682 0.000000 20 H 2.151113 3.392797 4.293353 2.481161 0.000000 21 H 3.397901 3.867886 4.955524 4.296472 2.480490 22 H 3.876318 3.391012 4.283412 4.961782 4.304934 23 H 4.036857 2.647349 2.376265 4.710255 5.901253 24 H 7.122873 6.019290 6.286026 8.083853 8.203850 25 H 9.241815 7.999866 8.022628 10.124704 10.539082 26 H 10.665264 9.310634 9.052766 11.408825 12.261319 27 H 10.429509 9.048050 8.673753 11.098080 12.153249 28 H 10.793943 9.460619 9.281057 11.586394 12.300604 21 22 23 24 25 21 H 0.000000 22 H 2.494148 0.000000 23 H 5.560523 3.779902 0.000000 24 H 6.593036 4.193999 4.250385 0.000000 25 H 9.028950 6.576958 5.723363 2.485112 0.000000 26 H 11.059518 8.595583 6.728634 4.823922 2.584692 27 H 11.148231 8.723227 6.410694 5.536929 3.755719 28 H 10.966407 8.482012 6.921850 5.034290 3.000592 26 27 28 26 H 0.000000 27 H 1.770630 0.000000 28 H 1.764366 1.766873 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613202 -0.321423 -0.072129 2 6 0 -4.120439 -0.117110 -0.026879 3 6 0 -3.550515 1.085840 -0.457825 4 6 0 -2.182176 1.300230 -0.383292 5 6 0 -1.334177 0.295663 0.095335 6 6 0 -1.894784 -0.905417 0.541029 7 6 0 -3.270669 -1.101623 0.477892 8 1 0 -3.692603 -2.037289 0.836912 9 1 0 -1.253210 -1.671623 0.967080 10 7 0 0.047893 0.564966 0.143346 11 6 0 0.865694 -0.365714 -0.151644 12 6 0 2.324184 -0.184656 -0.079067 13 6 0 2.881737 1.026579 0.347281 14 6 0 4.260342 1.173570 0.405113 15 6 0 5.095793 0.115753 0.041097 16 6 0 4.547149 -1.091155 -0.382452 17 6 0 3.164729 -1.239288 -0.442195 18 1 0 2.730438 -2.179420 -0.774654 19 1 0 5.193667 -1.915541 -0.666518 20 1 0 6.174006 0.234872 0.089009 21 1 0 4.689985 2.113920 0.736845 22 1 0 2.213909 1.835158 0.626767 23 1 0 0.520308 -1.354276 -0.489873 24 1 0 -1.741600 2.237655 -0.707984 25 1 0 -4.195207 1.869339 -0.849184 26 1 0 -6.037223 0.062845 -1.004721 27 1 0 -5.871068 -1.380948 0.006706 28 1 0 -6.108643 0.203039 0.752616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6428857 0.2173390 0.2049950 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7312544990 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000006 0.000002 Ang= -0.01 deg. 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(RM062X) = -595.802156250 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008942 -0.000015323 -0.000054919 2 6 0.000009750 0.000001128 0.000029280 3 6 -0.000003564 -0.000005486 -0.000001727 4 6 -0.000007972 -0.000005105 0.000010556 5 6 0.000010875 0.000000254 -0.000028010 6 6 0.000014974 0.000006018 0.000005736 7 6 -0.000014095 0.000002636 -0.000019786 8 1 0.000003672 0.000005224 0.000003203 9 1 -0.000000872 0.000005540 -0.000001573 10 7 -0.000000328 0.000000427 0.000023803 11 6 0.000003245 -0.000008869 0.000006188 12 6 -0.000008728 0.000002761 0.000002073 13 6 0.000002664 0.000005341 0.000002028 14 6 0.000000220 -0.000003449 0.000002282 15 6 0.000000798 0.000004025 -0.000002342 16 6 -0.000005374 -0.000000492 -0.000007341 17 6 -0.000003786 0.000000702 0.000000135 18 1 -0.000004760 0.000007726 -0.000001327 19 1 -0.000003681 0.000007404 0.000003619 20 1 -0.000002728 0.000000399 0.000000040 21 1 0.000000845 -0.000003832 0.000000804 22 1 0.000002018 -0.000006468 -0.000003729 23 1 -0.000003970 0.000005371 -0.000000037 24 1 0.000003616 -0.000009075 -0.000002491 25 1 0.000000146 -0.000007536 -0.000001712 26 1 0.000001266 -0.000006890 0.000012901 27 1 -0.000005697 0.000009009 0.000011414 28 1 0.000002522 0.000008561 0.000010929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054919 RMS 0.000010049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027146 RMS 0.000005247 Search for a local minimum. Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.95D-08 DEPred=-1.69D-07 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00060 0.00909 0.01458 0.01546 0.01831 Eigenvalues --- 0.02050 0.02107 0.02132 0.02142 0.02165 Eigenvalues --- 0.02165 0.02169 0.02178 0.02182 0.02184 Eigenvalues --- 0.02189 0.02196 0.02198 0.02207 0.02210 Eigenvalues --- 0.02223 0.03547 0.04446 0.07137 0.07268 Eigenvalues --- 0.15142 0.15994 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16022 0.16053 0.17134 0.21793 0.22001 Eigenvalues --- 0.22015 0.22035 0.23017 0.23440 0.23980 Eigenvalues --- 0.24053 0.25003 0.25171 0.27158 0.31461 Eigenvalues --- 0.31947 0.33728 0.33817 0.34415 0.34861 Eigenvalues --- 0.35033 0.35082 0.35091 0.35185 0.35242 Eigenvalues --- 0.35302 0.35462 0.35599 0.35781 0.41386 Eigenvalues --- 0.42262 0.42369 0.42546 0.43282 0.45679 Eigenvalues --- 0.45869 0.46223 0.46338 0.46518 0.47049 Eigenvalues --- 0.47489 0.47532 0.75546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.23270282D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10177 -0.00712 -0.36188 0.24972 0.01750 Iteration 1 RMS(Cart)= 0.00114092 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84850 0.00002 -0.00001 0.00006 0.00006 2.84855 R2 2.06766 0.00000 0.00004 -0.00003 0.00001 2.06767 R3 2.06604 0.00000 0.00001 -0.00001 -0.00001 2.06603 R4 2.07072 0.00000 0.00001 0.00000 0.00001 2.07073 R5 2.64401 0.00000 0.00005 -0.00001 0.00003 2.64404 R6 2.63627 0.00000 -0.00005 0.00001 -0.00004 2.63622 R7 2.62112 0.00000 -0.00004 0.00002 -0.00002 2.62109 R8 2.05508 0.00000 0.00001 0.00000 0.00000 2.05508 R9 2.64382 -0.00001 0.00004 -0.00003 0.00001 2.64383 R10 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R11 2.64259 0.00000 -0.00004 0.00000 -0.00004 2.64255 R12 2.66240 0.00003 0.00005 0.00001 0.00005 2.66245 R13 2.62906 0.00001 0.00005 0.00000 0.00005 2.62911 R14 2.05295 0.00000 0.00000 0.00001 0.00001 2.05296 R15 2.05485 0.00000 -0.00001 0.00000 -0.00001 2.05484 R16 2.40670 0.00001 0.00002 -0.00002 0.00000 2.40670 R17 2.78069 0.00000 0.00000 -0.00001 -0.00001 2.78068 R18 2.07951 0.00000 -0.00001 0.00001 0.00000 2.07951 R19 2.64543 0.00000 0.00000 0.00000 0.00000 2.64543 R20 2.63928 0.00000 0.00000 0.00000 -0.00001 2.63928 R21 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R22 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R23 2.63850 0.00000 -0.00001 0.00000 -0.00001 2.63849 R24 2.05181 0.00000 0.00000 0.00000 0.00000 2.05180 R25 2.63007 0.00000 0.00000 0.00000 0.00001 2.63008 R26 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R27 2.62977 0.00000 0.00000 0.00000 -0.00001 2.62977 R28 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R29 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A1 1.94095 -0.00001 0.00000 -0.00003 -0.00004 1.94092 A2 1.94203 -0.00001 -0.00004 -0.00004 -0.00008 1.94195 A3 1.93938 -0.00001 -0.00005 -0.00006 -0.00011 1.93927 A4 1.88642 0.00002 0.00005 0.00006 0.00011 1.88653 A5 1.87361 0.00002 0.00003 0.00007 0.00009 1.87371 A6 1.87855 0.00001 0.00002 0.00001 0.00003 1.87858 A7 2.10677 0.00000 -0.00007 0.00002 -0.00005 2.10672 A8 2.11582 0.00000 0.00007 -0.00003 0.00004 2.11586 A9 2.06018 0.00000 0.00001 0.00001 0.00002 2.06019 A10 2.11553 0.00000 0.00001 0.00001 0.00002 2.11555 A11 2.08150 0.00000 -0.00004 -0.00001 -0.00005 2.08146 A12 2.08611 0.00000 0.00003 -0.00001 0.00002 2.08613 A13 2.10059 0.00000 -0.00001 -0.00002 -0.00003 2.10055 A14 2.11509 0.00000 0.00000 -0.00001 -0.00001 2.11508 A15 2.06736 0.00000 0.00001 0.00003 0.00004 2.06741 A16 2.07460 0.00000 0.00000 0.00001 0.00001 2.07461 A17 2.05895 0.00001 0.00004 0.00004 0.00008 2.05903 A18 2.14907 0.00000 -0.00004 -0.00004 -0.00008 2.14899 A19 2.09802 0.00001 0.00002 0.00002 0.00003 2.09805 A20 2.08749 0.00000 -0.00001 -0.00001 -0.00002 2.08748 A21 2.09714 -0.00001 -0.00001 -0.00001 -0.00002 2.09713 A22 2.11683 -0.00001 -0.00002 -0.00003 -0.00005 2.11678 A23 2.08330 0.00001 0.00003 0.00002 0.00005 2.08335 A24 2.08302 0.00000 -0.00001 0.00000 0.00000 2.08302 A25 2.07412 0.00001 0.00002 -0.00007 -0.00005 2.07406 A26 2.13545 0.00000 0.00001 -0.00002 -0.00001 2.13544 A27 2.12483 0.00000 -0.00002 0.00000 -0.00002 2.12482 A28 2.02282 0.00000 0.00001 0.00002 0.00003 2.02285 A29 2.11326 -0.00001 -0.00001 -0.00002 -0.00003 2.11323 A30 2.08378 0.00000 0.00001 0.00000 0.00001 2.08379 A31 2.08614 0.00000 0.00000 0.00002 0.00002 2.08616 A32 2.09444 0.00000 0.00000 -0.00001 -0.00001 2.09443 A33 2.06913 0.00000 0.00000 -0.00002 -0.00002 2.06911 A34 2.11961 0.00001 0.00000 0.00003 0.00003 2.11964 A35 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A36 2.09163 0.00000 -0.00001 0.00001 0.00000 2.09164 A37 2.09328 0.00000 0.00001 0.00000 0.00000 2.09328 A38 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A40 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09438 A41 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A42 2.09836 0.00000 -0.00001 -0.00002 -0.00003 2.09833 A43 2.09392 0.00001 0.00001 0.00002 0.00003 2.09395 A44 2.10170 0.00000 0.00000 -0.00001 -0.00002 2.10168 A45 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A46 2.09646 0.00000 0.00000 0.00002 0.00001 2.09647 D1 0.74101 0.00000 0.00245 -0.00028 0.00217 0.74318 D2 -2.43196 0.00000 0.00253 -0.00027 0.00226 -2.42969 D3 2.84508 0.00001 0.00249 -0.00025 0.00224 2.84731 D4 -0.32789 0.00001 0.00257 -0.00024 0.00233 -0.32556 D5 -1.34507 0.00000 0.00245 -0.00030 0.00215 -1.34292 D6 1.76515 0.00000 0.00253 -0.00029 0.00224 1.76739 D7 3.10735 0.00000 0.00012 -0.00007 0.00005 3.10739 D8 -0.02390 0.00000 0.00009 0.00000 0.00009 -0.02381 D9 -0.00385 0.00000 0.00004 -0.00009 -0.00005 -0.00390 D10 -3.13510 0.00000 0.00001 -0.00001 0.00000 -3.13510 D11 -3.12248 0.00000 -0.00006 -0.00002 -0.00008 -3.12256 D12 0.00984 0.00000 -0.00014 0.00009 -0.00005 0.00980 D13 -0.01145 0.00000 0.00001 0.00000 0.00001 -0.01144 D14 3.12088 0.00000 -0.00007 0.00011 0.00004 3.12092 D15 0.02998 0.00000 -0.00004 0.00006 0.00002 0.03000 D16 -3.13017 0.00000 0.00002 0.00000 0.00002 -3.13015 D17 -3.12198 0.00000 -0.00001 -0.00002 -0.00003 -3.12201 D18 0.00105 0.00000 0.00005 -0.00008 -0.00003 0.00103 D19 -0.04023 0.00000 -0.00002 0.00006 0.00004 -0.04018 D20 3.13621 0.00000 0.00018 -0.00014 0.00004 3.13624 D21 3.11942 0.00000 -0.00008 0.00012 0.00004 3.11946 D22 0.01267 0.00000 0.00012 -0.00008 0.00004 0.01270 D23 0.02512 0.00000 0.00007 -0.00015 -0.00007 0.02504 D24 -3.08154 0.00000 0.00009 -0.00015 -0.00006 -3.08159 D25 3.12996 0.00000 -0.00014 0.00007 -0.00007 3.12990 D26 0.02331 0.00000 -0.00012 0.00007 -0.00005 0.02326 D27 -2.47588 0.00001 0.00030 0.00040 0.00070 -2.47518 D28 0.70215 0.00001 0.00051 0.00018 0.00069 0.70284 D29 0.00066 0.00000 -0.00007 0.00012 0.00005 0.00070 D30 -3.13167 0.00000 0.00001 0.00001 0.00002 -3.13165 D31 3.10712 0.00000 -0.00009 0.00012 0.00003 3.10715 D32 -0.02521 0.00000 -0.00001 0.00001 0.00000 -0.02521 D33 -3.10109 0.00001 0.00007 0.00018 0.00025 -3.10085 D34 0.05421 0.00001 -0.00005 0.00023 0.00017 0.05438 D35 0.02158 0.00000 0.00018 0.00034 0.00052 0.02210 D36 -3.11968 0.00000 0.00015 0.00038 0.00053 -3.11915 D37 -3.13298 0.00001 0.00030 0.00029 0.00059 -3.13238 D38 0.00895 0.00001 0.00026 0.00034 0.00060 0.00956 D39 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D40 0.00155 0.00000 -0.00004 0.00004 0.00000 0.00154 D41 0.00150 0.00000 0.00003 -0.00005 -0.00002 0.00148 D42 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14040 D43 3.14093 0.00000 0.00002 -0.00006 -0.00005 3.14088 D44 0.00119 0.00000 0.00000 -0.00002 -0.00002 0.00118 D45 -0.00033 0.00000 -0.00002 -0.00001 -0.00003 -0.00037 D46 -3.14007 0.00000 -0.00004 0.00003 -0.00001 -3.14007 D47 -0.00171 0.00000 -0.00002 0.00007 0.00004 -0.00167 D48 -3.14084 0.00000 0.00001 0.00004 0.00005 -3.14079 D49 3.14018 0.00000 0.00001 0.00003 0.00004 3.14022 D50 0.00105 0.00000 0.00004 0.00000 0.00004 0.00110 D51 0.00074 0.00000 0.00001 -0.00002 -0.00001 0.00073 D52 -3.14035 0.00000 0.00002 -0.00004 -0.00001 -3.14037 D53 3.13987 0.00000 -0.00002 0.00000 -0.00002 3.13985 D54 -0.00122 0.00000 -0.00001 -0.00001 -0.00002 -0.00125 D55 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D56 3.14124 0.00000 0.00001 -0.00002 -0.00001 3.14123 D57 3.14153 0.00000 -0.00001 -0.00003 -0.00004 3.14149 D58 -0.00086 0.00000 0.00000 0.00000 -0.00001 -0.00086 D59 -0.00063 0.00000 0.00001 0.00006 0.00006 -0.00057 D60 3.13909 0.00000 0.00002 0.00001 0.00004 3.13913 D61 -3.14144 0.00000 0.00000 0.00003 0.00003 -3.14141 D62 -0.00171 0.00000 0.00001 -0.00001 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-2.023447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001238 0.002057 -0.001248 2 6 0 0.004257 -0.000828 1.506128 3 6 0 1.209849 -0.004696 2.216197 4 6 0 1.227588 0.033185 3.602589 5 6 0 0.029510 0.040174 4.325027 6 6 0 -1.180878 0.057575 3.624946 7 6 0 -1.185314 0.037573 2.233832 8 1 0 -2.134321 0.060910 1.703530 9 1 0 -2.116905 0.119798 4.172850 10 7 0 0.106058 0.072564 5.731483 11 6 0 -0.730830 -0.608537 6.408020 12 6 0 -0.753440 -0.591762 7.879222 13 6 0 0.139220 0.204306 8.606660 14 6 0 0.099685 0.201324 9.993719 15 6 0 -0.829847 -0.592384 10.668588 16 6 0 -1.720540 -1.385010 9.950636 17 6 0 -1.680961 -1.383867 8.559586 18 1 0 -2.373068 -2.003045 7.993384 19 1 0 -2.444280 -2.003545 10.472080 20 1 0 -0.857949 -0.590722 11.754053 21 1 0 0.792751 0.820324 10.555315 22 1 0 0.852529 0.814461 8.061860 23 1 0 -1.475576 -1.257576 5.923201 24 1 0 2.163310 0.040789 4.152739 25 1 0 2.149145 -0.028200 1.668626 26 1 0 0.746974 -0.688956 -0.401089 27 1 0 -0.978344 -0.290673 -0.394782 28 1 0 0.230329 0.998134 -0.394880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507389 0.000000 3 C 2.526626 1.399166 0.000000 4 C 3.807706 2.427518 1.387023 0.000000 5 C 4.326552 2.819310 2.417101 1.399056 0.000000 6 C 3.813648 2.428445 2.775613 2.408694 1.398376 7 C 2.529601 1.395030 2.395601 2.774097 2.418450 8 H 2.731259 2.148557 3.383875 3.861299 3.399241 9 H 4.681133 3.409587 3.861513 3.393867 2.153275 10 N 5.734168 4.227218 3.685317 2.406568 1.408910 11 C 6.479494 4.993817 4.658566 3.481042 2.310368 12 C 7.938529 6.445125 6.022375 4.754432 3.693868 13 C 8.611429 7.104776 6.482896 5.123919 4.286182 14 C 9.997462 8.490534 7.859056 6.492070 5.671416 15 C 10.718458 9.219346 8.714852 7.385981 6.432681 16 C 10.194113 8.729296 8.385344 7.141459 6.061461 17 C 8.833466 7.382684 7.106158 5.919418 4.783837 18 H 8.576722 7.193403 7.085661 6.032416 4.837765 19 H 10.939903 9.507602 9.247035 8.051136 6.934168 20 H 11.801374 10.301036 9.777009 8.437126 7.508398 21 H 10.617956 9.120515 8.390203 7.010639 6.325161 22 H 8.148781 6.660472 5.913584 4.542704 3.903947 23 H 6.233735 4.824921 4.745851 3.789248 2.550216 24 H 4.684269 3.415815 2.159016 1.085494 2.140745 25 H 2.722783 2.151209 1.087503 2.143186 3.399117 26 H 1.094163 2.159312 2.744568 4.096574 4.835552 27 H 1.093296 2.159392 3.418653 4.577117 4.837543 28 H 1.095783 2.159367 2.963587 4.231479 4.820325 6 7 8 9 10 6 C 0.000000 7 C 1.391265 0.000000 8 H 2.144972 1.087373 0.000000 9 H 1.086378 2.152769 2.470084 0.000000 10 N 2.468588 3.728596 4.609104 2.715351 0.000000 11 C 2.896852 4.248277 4.954813 2.729040 1.273571 12 C 4.324721 5.696754 6.361760 4.012798 2.406834 13 C 5.155741 6.511154 7.269302 4.975531 2.878385 14 C 6.497829 7.867267 8.587068 6.229160 4.264186 15 C 7.082271 8.465713 9.082990 6.660205 5.068834 16 C 6.510503 7.865067 8.383118 5.983675 4.823094 17 C 5.165125 6.502409 7.021283 4.657736 3.648670 18 H 4.975010 6.224735 6.624136 4.378192 3.945937 19 H 7.261380 8.580203 9.013629 6.655528 5.769550 20 H 8.161309 9.546545 10.152180 7.717800 6.135194 21 H 7.246172 8.589093 9.354066 7.049304 4.929508 22 H 4.939011 6.222722 7.065230 4.942114 2.557008 23 H 2.664291 3.920856 4.469673 2.317799 2.075474 24 H 3.385623 3.859469 4.946581 4.280991 2.593401 25 H 3.863108 3.382662 4.284535 4.948962 4.548754 26 H 4.525802 3.347296 3.646036 5.456813 6.212819 27 H 4.039865 2.657102 2.421323 4.725259 6.232093 28 H 4.362930 3.136375 3.297466 5.210100 6.197132 11 12 13 14 15 11 C 0.000000 12 C 1.471472 0.000000 13 C 2.500343 1.399903 0.000000 14 C 3.768669 2.414105 1.387626 0.000000 15 C 4.261749 2.790412 2.413577 1.396227 0.000000 16 C 3.759331 2.419769 2.791219 2.414856 1.391777 17 C 2.476514 1.396646 2.416105 2.782133 2.408054 18 H 2.674879 2.151267 3.400014 3.869766 3.395321 19 H 4.625856 3.402202 3.876708 3.400299 2.153226 20 H 5.347574 3.876240 3.395954 2.154803 1.085830 21 H 4.643598 3.397965 2.145656 1.085768 2.154392 22 H 2.695763 2.142418 1.085314 2.162126 3.406557 23 H 1.100430 2.188791 3.456242 4.602059 4.835094 24 H 3.726119 4.774330 4.895007 6.196884 7.198346 25 H 5.576101 6.878525 7.227044 8.576721 9.496947 26 H 6.968094 8.415714 9.072311 10.452924 11.181835 27 H 6.814720 8.282535 9.084047 10.455867 11.068479 28 H 7.055825 8.482708 9.036934 10.419931 11.227379 16 17 18 19 20 16 C 0.000000 17 C 1.391614 0.000000 18 H 2.153740 1.087648 0.000000 19 H 1.085490 2.150416 2.479718 0.000000 20 H 2.151108 3.392793 4.293352 2.481122 0.000000 21 H 3.397906 3.867899 4.955534 4.296456 2.480492 22 H 3.876317 3.391010 4.283399 4.961781 4.304946 23 H 4.036890 2.647387 2.376315 4.710324 5.901270 24 H 7.122697 6.019000 6.285423 8.083518 8.204072 25 H 9.241595 7.999554 8.022032 10.124344 10.539207 26 H 10.664490 9.309751 9.051446 11.407806 12.261032 27 H 10.429578 9.048174 8.674031 11.098269 12.153136 28 H 10.794210 9.460942 9.281580 11.586821 12.300625 21 22 23 24 25 21 H 0.000000 22 H 2.494178 0.000000 23 H 5.560526 3.779851 0.000000 24 H 6.593867 4.194990 4.249916 0.000000 25 H 9.029564 6.577593 5.722882 2.485111 0.000000 26 H 11.059964 8.596099 6.727534 4.824509 2.585808 27 H 11.147902 8.722856 6.410854 5.537130 3.756027 28 H 10.966070 8.481587 6.922174 5.033265 2.998879 26 27 28 26 H 0.000000 27 H 1.770704 0.000000 28 H 1.764436 1.766894 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613182 -0.321595 -0.071922 2 6 0 -4.120397 -0.117214 -0.026719 3 6 0 -3.550525 1.085452 -0.458582 4 6 0 -2.182216 1.300002 -0.384204 5 6 0 -1.334174 0.295829 0.095190 6 6 0 -1.894707 -0.904949 0.541719 7 6 0 -3.270605 -1.101312 0.478765 8 1 0 -3.692449 -2.036749 0.838464 9 1 0 -1.253074 -1.670816 0.968302 10 7 0 0.047923 0.565160 0.143106 11 6 0 0.865669 -0.365558 -0.151916 12 6 0 2.324162 -0.184630 -0.079163 13 6 0 2.881729 1.026316 0.347989 14 6 0 4.260338 1.173219 0.405992 15 6 0 5.095757 0.115615 0.041299 16 6 0 4.547091 -1.090994 -0.383086 17 6 0 3.164673 -1.239062 -0.442942 18 1 0 2.730355 -2.178959 -0.776017 19 1 0 5.193623 -1.915186 -0.667680 20 1 0 6.173973 0.234656 0.089329 21 1 0 4.690001 2.113321 0.738390 22 1 0 2.213893 1.834722 0.627954 23 1 0 0.520208 -1.354064 -0.490235 24 1 0 -1.741722 2.237222 -0.709599 25 1 0 -4.195299 1.868602 -0.850504 26 1 0 -6.036804 0.059971 -1.005810 27 1 0 -5.871045 -1.380884 0.009992 28 1 0 -6.108800 0.205328 0.751154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6428221 0.2173347 0.2050042 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7321053906 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000001 -0.000001 Ang= 0.01 deg. 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(RM062X) = -595.802156344 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004653 -0.000001168 -0.000023020 2 6 0.000013795 -0.000002939 0.000013075 3 6 -0.000004966 -0.000002239 -0.000009050 4 6 -0.000003705 -0.000002999 0.000009554 5 6 0.000012549 -0.000009788 -0.000005979 6 6 0.000000044 0.000006400 -0.000002745 7 6 -0.000006550 0.000001501 0.000002200 8 1 0.000002585 0.000005444 0.000000805 9 1 0.000001268 0.000005400 0.000000340 10 7 -0.000003423 0.000004154 0.000001961 11 6 0.000000430 -0.000002324 0.000000015 12 6 -0.000001564 -0.000002872 0.000003192 13 6 0.000000857 0.000003043 0.000003130 14 6 0.000001620 -0.000002339 -0.000000411 15 6 -0.000000897 0.000001480 -0.000000770 16 6 -0.000005576 0.000002830 -0.000002596 17 6 -0.000003152 0.000001572 0.000000339 18 1 -0.000005890 0.000006809 -0.000001015 19 1 -0.000005465 0.000006408 0.000001487 20 1 -0.000002348 0.000000890 0.000000066 21 1 0.000002257 -0.000004029 0.000000879 22 1 0.000002485 -0.000004900 -0.000001760 23 1 -0.000005155 0.000007140 -0.000000954 24 1 0.000002472 -0.000008316 -0.000002208 25 1 0.000002126 -0.000008368 0.000001020 26 1 -0.000000493 -0.000001567 0.000004898 27 1 -0.000000845 0.000002870 0.000004077 28 1 0.000002888 -0.000002091 0.000003469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023020 RMS 0.000005211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010887 RMS 0.000002077 Search for a local minimum. Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -9.39D-08 DEPred=-2.02D-08 R= 4.64D+00 Trust test= 4.64D+00 RLast= 5.69D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00067 0.00733 0.01514 0.01546 0.01833 Eigenvalues --- 0.02048 0.02108 0.02132 0.02145 0.02166 Eigenvalues --- 0.02169 0.02174 0.02178 0.02182 0.02186 Eigenvalues --- 0.02192 0.02198 0.02203 0.02207 0.02212 Eigenvalues --- 0.02221 0.03718 0.04478 0.07054 0.07182 Eigenvalues --- 0.14309 0.15708 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16020 0.16059 0.16226 0.21626 0.21976 Eigenvalues --- 0.22001 0.22050 0.22977 0.23422 0.24031 Eigenvalues --- 0.24232 0.24713 0.25010 0.28378 0.31454 Eigenvalues --- 0.31907 0.33177 0.33780 0.34661 0.34870 Eigenvalues --- 0.35037 0.35088 0.35092 0.35156 0.35297 Eigenvalues --- 0.35311 0.35464 0.35725 0.35809 0.41817 Eigenvalues --- 0.42263 0.42276 0.42544 0.43868 0.45520 Eigenvalues --- 0.46159 0.46266 0.46399 0.46707 0.47077 Eigenvalues --- 0.47489 0.47524 0.75637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.39384899D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01101 0.16453 -0.17491 -0.05792 0.05729 Iteration 1 RMS(Cart)= 0.00026145 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84855 0.00001 0.00000 0.00004 0.00005 2.84860 R2 2.06767 0.00000 0.00000 -0.00002 -0.00002 2.06765 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R5 2.64404 -0.00001 0.00000 -0.00002 -0.00002 2.64402 R6 2.63622 0.00001 -0.00001 0.00002 0.00001 2.63624 R7 2.62109 0.00001 -0.00001 0.00002 0.00002 2.62111 R8 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R9 2.64383 0.00000 0.00001 -0.00002 -0.00001 2.64382 R10 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R11 2.64255 0.00000 -0.00001 0.00002 0.00001 2.64255 R12 2.66245 0.00000 0.00001 0.00001 0.00002 2.66247 R13 2.62911 0.00000 0.00001 -0.00001 0.00000 2.62910 R14 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R15 2.05484 0.00000 0.00000 0.00000 0.00000 2.05483 R16 2.40670 0.00000 0.00000 0.00000 0.00000 2.40670 R17 2.78068 0.00000 0.00000 0.00001 0.00001 2.78069 R18 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 R19 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R20 2.63928 0.00000 0.00000 0.00000 0.00000 2.63928 R21 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R22 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R23 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R24 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R25 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R26 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R27 2.62977 0.00000 0.00000 0.00000 0.00000 2.62977 R28 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R29 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A1 1.94092 0.00000 0.00000 -0.00002 -0.00002 1.94089 A2 1.94195 0.00000 -0.00002 -0.00002 -0.00004 1.94192 A3 1.93927 0.00000 -0.00003 0.00000 -0.00003 1.93924 A4 1.88653 0.00001 0.00003 0.00002 0.00005 1.88658 A5 1.87371 0.00000 0.00003 0.00002 0.00004 1.87375 A6 1.87858 0.00000 -0.00001 0.00001 0.00000 1.87859 A7 2.10672 0.00000 -0.00001 0.00002 0.00001 2.10674 A8 2.11586 0.00000 0.00000 -0.00002 -0.00002 2.11584 A9 2.06019 0.00000 0.00001 0.00000 0.00000 2.06020 A10 2.11555 0.00000 0.00000 0.00000 0.00001 2.11556 A11 2.08146 0.00000 -0.00001 0.00001 0.00000 2.08146 A12 2.08613 0.00000 0.00001 -0.00002 -0.00001 2.08613 A13 2.10055 0.00000 -0.00001 0.00000 -0.00001 2.10055 A14 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A15 2.06741 0.00000 0.00001 0.00002 0.00003 2.06744 A16 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 A17 2.05903 0.00001 0.00004 0.00000 0.00004 2.05906 A18 2.14899 -0.00001 -0.00005 0.00001 -0.00004 2.14895 A19 2.09805 0.00000 0.00001 0.00000 0.00001 2.09806 A20 2.08748 0.00000 -0.00001 0.00000 -0.00001 2.08747 A21 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A22 2.11678 0.00000 -0.00001 0.00000 -0.00001 2.11677 A23 2.08335 0.00000 0.00001 0.00000 0.00001 2.08336 A24 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A25 2.07406 0.00000 -0.00003 0.00002 -0.00001 2.07406 A26 2.13544 0.00000 0.00000 0.00000 0.00001 2.13545 A27 2.12482 0.00000 -0.00002 0.00000 -0.00001 2.12480 A28 2.02285 0.00000 0.00001 -0.00001 0.00001 2.02286 A29 2.11323 0.00000 -0.00001 0.00000 -0.00001 2.11322 A30 2.08379 0.00000 0.00000 0.00000 0.00000 2.08380 A31 2.08616 0.00000 0.00000 0.00001 0.00001 2.08617 A32 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A33 2.06911 0.00000 0.00000 -0.00001 -0.00002 2.06909 A34 2.11964 0.00000 0.00000 0.00002 0.00002 2.11966 A35 2.09826 0.00000 0.00000 0.00000 -0.00001 2.09825 A36 2.09164 0.00000 0.00000 0.00001 0.00001 2.09165 A37 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A38 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A40 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 A41 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A42 2.09833 0.00000 -0.00001 -0.00001 -0.00002 2.09832 A43 2.09395 0.00000 0.00001 0.00001 0.00002 2.09397 A44 2.10168 0.00000 0.00000 0.00000 -0.00001 2.10168 A45 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A46 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 D1 0.74318 0.00000 -0.00041 -0.00028 -0.00069 0.74249 D2 -2.42969 0.00000 -0.00041 -0.00032 -0.00074 -2.43043 D3 2.84731 0.00000 -0.00038 -0.00028 -0.00067 2.84665 D4 -0.32556 0.00000 -0.00039 -0.00033 -0.00071 -0.32627 D5 -1.34292 0.00000 -0.00042 -0.00028 -0.00071 -1.34363 D6 1.76739 0.00000 -0.00043 -0.00033 -0.00076 1.76664 D7 3.10739 0.00000 -0.00001 -0.00003 -0.00004 3.10736 D8 -0.02381 0.00000 -0.00003 -0.00004 -0.00007 -0.02388 D9 -0.00390 0.00000 -0.00001 0.00002 0.00001 -0.00389 D10 -3.13510 0.00000 -0.00002 0.00000 -0.00002 -3.13512 D11 -3.12256 0.00000 0.00003 0.00003 0.00007 -3.12249 D12 0.00980 0.00000 0.00002 0.00003 0.00005 0.00985 D13 -0.01144 0.00000 0.00003 -0.00001 0.00002 -0.01142 D14 3.12092 0.00000 0.00002 -0.00001 0.00000 3.12092 D15 0.03000 0.00000 -0.00002 0.00001 -0.00001 0.02999 D16 -3.13015 0.00000 0.00001 -0.00003 -0.00003 -3.13018 D17 -3.12201 0.00000 0.00000 0.00003 0.00003 -3.12199 D18 0.00103 0.00000 0.00002 -0.00002 0.00001 0.00104 D19 -0.04018 0.00000 0.00002 -0.00004 -0.00002 -0.04021 D20 3.13624 0.00000 0.00006 -0.00002 0.00004 3.13629 D21 3.11946 0.00000 0.00000 0.00000 0.00000 3.11946 D22 0.01270 0.00000 0.00004 0.00003 0.00006 0.01277 D23 0.02504 0.00000 0.00000 0.00005 0.00005 0.02509 D24 -3.08159 0.00000 -0.00002 0.00003 0.00001 -3.08158 D25 3.12990 0.00000 -0.00004 0.00002 -0.00002 3.12988 D26 0.02326 0.00000 -0.00006 0.00001 -0.00006 0.02320 D27 -2.47518 0.00000 0.00009 0.00003 0.00012 -2.47506 D28 0.70284 0.00000 0.00012 0.00006 0.00018 0.70303 D29 0.00070 0.00000 -0.00002 -0.00003 -0.00005 0.00065 D30 -3.13165 0.00000 -0.00001 -0.00002 -0.00003 -3.13169 D31 3.10715 0.00000 0.00000 -0.00001 -0.00001 3.10714 D32 -0.02521 0.00000 0.00001 0.00000 0.00001 -0.02520 D33 -3.10085 0.00000 -0.00004 0.00001 -0.00003 -3.10088 D34 0.05438 0.00000 -0.00009 0.00002 -0.00008 0.05431 D35 0.02210 0.00000 0.00015 0.00011 0.00025 0.02235 D36 -3.11915 0.00000 0.00013 0.00011 0.00024 -3.11891 D37 -3.13238 0.00000 0.00020 0.00010 0.00029 -3.13209 D38 0.00956 0.00000 0.00018 0.00010 0.00028 0.00983 D39 -3.13976 0.00000 -0.00001 0.00001 0.00000 -3.13976 D40 0.00154 0.00000 -0.00002 0.00000 -0.00002 0.00153 D41 0.00148 0.00000 0.00001 0.00001 0.00002 0.00151 D42 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D43 3.14088 0.00000 0.00001 -0.00001 0.00000 3.14088 D44 0.00118 0.00000 0.00000 -0.00002 -0.00001 0.00116 D45 -0.00037 0.00000 -0.00001 -0.00001 -0.00002 -0.00039 D46 -3.14007 0.00000 -0.00002 -0.00001 -0.00003 -3.14011 D47 -0.00167 0.00000 -0.00001 0.00000 -0.00001 -0.00168 D48 -3.14079 0.00000 0.00001 -0.00001 0.00000 -3.14079 D49 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D50 0.00110 0.00000 0.00002 0.00000 0.00002 0.00112 D51 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D52 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D53 3.13985 0.00000 -0.00001 0.00000 -0.00001 3.13984 D54 -0.00125 0.00000 -0.00001 0.00000 0.00000 -0.00125 D55 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D56 3.14123 0.00000 0.00000 0.00000 0.00001 3.14123 D57 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14148 D58 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D59 -0.00057 0.00000 0.00001 0.00000 0.00001 -0.00056 D60 3.13913 0.00000 0.00001 0.00001 0.00002 3.13915 D61 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D62 -0.00171 0.00000 0.00001 0.00001 0.00002 -0.00169 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-3.969844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.395 -DE/DX = 0.0 ! ! R7 R(3,4) 1.387 -DE/DX = 0.0 ! ! R8 R(3,25) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3991 -DE/DX = 0.0 ! ! R10 R(4,24) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4089 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2736 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R18 R(11,23) 1.1004 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3999 -DE/DX = 0.0 ! ! R20 R(12,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3876 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0853 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3962 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0858 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0858 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3916 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0855 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.2063 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.2658 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.1119 -DE/DX = 0.0 ! ! A4 A(26,1,27) 108.0902 -DE/DX = 0.0 ! ! A5 A(26,1,28) 107.3555 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7062 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.23 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0404 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2121 -DE/DX = 0.0 ! ! A11 A(2,3,25) 119.2587 -DE/DX = 0.0 ! ! A12 A(4,3,25) 119.5266 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3529 -DE/DX = 0.0 ! ! A14 A(3,4,24) 121.1851 -DE/DX = 0.0 ! ! A15 A(5,4,24) 118.4537 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8665 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.9736 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.1278 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2096 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6035 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1564 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2827 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3672 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.348 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.8351 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.3518 -DE/DX = 0.0 ! ! A27 A(10,11,23) 121.7431 -DE/DX = 0.0 ! ! A28 A(12,11,23) 115.9009 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.0793 -DE/DX = 0.0 ! ! A30 A(11,12,17) 119.3926 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.5281 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.0021 -DE/DX = 0.0 ! ! A33 A(12,13,22) 118.5513 -DE/DX = 0.0 ! ! A34 A(14,13,22) 121.4465 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.2215 -DE/DX = 0.0 ! ! A36 A(13,14,21) 119.8421 -DE/DX = 0.0 ! ! A37 A(15,14,21) 119.9363 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.0306 -DE/DX = 0.0 ! ! A39 A(14,15,20) 119.9702 -DE/DX = 0.0 ! ! A40 A(16,15,20) 119.9992 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.8 -DE/DX = 0.0 ! ! A42 A(15,16,19) 120.2256 -DE/DX = 0.0 ! ! A43 A(17,16,19) 119.9744 -DE/DX = 0.0 ! ! A44 A(12,17,16) 120.4175 -DE/DX = 0.0 ! ! A45 A(12,17,18) 119.4634 -DE/DX = 0.0 ! ! A46 A(16,17,18) 120.119 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 42.5809 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) -139.2112 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 163.1391 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) -18.6531 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -76.9437 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 101.2642 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.0406 -DE/DX = 0.0 ! ! D8 D(1,2,3,25) -1.3642 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2232 -DE/DX = 0.0 ! ! D10 D(7,2,3,25) -179.628 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.9094 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.5613 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.6552 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 178.8155 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.7187 -DE/DX = 0.0 ! ! D16 D(2,3,4,24) -179.3442 -DE/DX = 0.0 ! ! D17 D(25,3,4,5) -178.8781 -DE/DX = 0.0 ! ! D18 D(25,3,4,24) 0.059 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -2.3023 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.6936 -DE/DX = 0.0 ! ! D21 D(24,4,5,6) 178.7319 -DE/DX = 0.0 ! ! D22 D(24,4,5,10) 0.7279 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 1.4348 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -176.5624 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.3299 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.3327 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -141.8172 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 40.27 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0403 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.4305 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 178.0263 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -1.4445 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -177.6654 -DE/DX = 0.0 ! ! D34 D(5,10,11,23) 3.1159 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 1.2662 -DE/DX = 0.0 ! ! D36 D(10,11,12,17) -178.7139 -DE/DX = 0.0 ! ! D37 D(23,11,12,13) -179.4724 -DE/DX = 0.0 ! ! D38 D(23,11,12,17) 0.5475 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -179.8951 -DE/DX = 0.0 ! ! D40 D(11,12,13,22) 0.0885 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 0.085 -DE/DX = 0.0 ! ! D42 D(17,12,13,22) -179.9314 -DE/DX = 0.0 ! ! D43 D(11,12,17,16) 179.9594 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) 0.0674 -DE/DX = 0.0 ! ! D45 D(13,12,17,16) -0.021 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -179.913 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -0.0956 -DE/DX = 0.0 ! ! D48 D(12,13,14,21) -179.9541 -DE/DX = 0.0 ! ! D49 D(22,13,14,15) 179.9213 -DE/DX = 0.0 ! ! D50 D(22,13,14,21) 0.0628 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 0.0418 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) -179.9298 -DE/DX = 0.0 ! ! D53 D(21,14,15,16) 179.9002 -DE/DX = 0.0 ! ! D54 D(21,14,15,20) -0.0714 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 0.0224 -DE/DX = 0.0 ! ! D56 D(14,15,16,19) 179.9791 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 179.9939 -DE/DX = 0.0 ! ! D58 D(20,15,16,19) -0.0494 -DE/DX = 0.0 ! ! D59 D(15,16,17,12) -0.0325 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 179.8588 -DE/DX = 0.0 ! ! D61 D(19,16,17,12) -179.9893 -DE/DX = 0.0 ! ! D62 D(19,16,17,18) -0.098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001238 0.002057 -0.001248 2 6 0 0.004257 -0.000828 1.506128 3 6 0 1.209849 -0.004696 2.216197 4 6 0 1.227588 0.033185 3.602589 5 6 0 0.029510 0.040174 4.325027 6 6 0 -1.180878 0.057575 3.624946 7 6 0 -1.185314 0.037573 2.233832 8 1 0 -2.134321 0.060910 1.703530 9 1 0 -2.116905 0.119798 4.172850 10 7 0 0.106058 0.072564 5.731483 11 6 0 -0.730830 -0.608537 6.408020 12 6 0 -0.753440 -0.591762 7.879222 13 6 0 0.139220 0.204306 8.606660 14 6 0 0.099685 0.201324 9.993719 15 6 0 -0.829847 -0.592384 10.668588 16 6 0 -1.720540 -1.385010 9.950636 17 6 0 -1.680961 -1.383867 8.559586 18 1 0 -2.373068 -2.003045 7.993384 19 1 0 -2.444280 -2.003545 10.472080 20 1 0 -0.857949 -0.590722 11.754053 21 1 0 0.792751 0.820324 10.555315 22 1 0 0.852529 0.814461 8.061860 23 1 0 -1.475576 -1.257576 5.923201 24 1 0 2.163310 0.040789 4.152739 25 1 0 2.149145 -0.028200 1.668626 26 1 0 0.746974 -0.688956 -0.401089 27 1 0 -0.978344 -0.290673 -0.394782 28 1 0 0.230329 0.998134 -0.394880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507389 0.000000 3 C 2.526626 1.399166 0.000000 4 C 3.807706 2.427518 1.387023 0.000000 5 C 4.326552 2.819310 2.417101 1.399056 0.000000 6 C 3.813648 2.428445 2.775613 2.408694 1.398376 7 C 2.529601 1.395030 2.395601 2.774097 2.418450 8 H 2.731259 2.148557 3.383875 3.861299 3.399241 9 H 4.681133 3.409587 3.861513 3.393867 2.153275 10 N 5.734168 4.227218 3.685317 2.406568 1.408910 11 C 6.479494 4.993817 4.658566 3.481042 2.310368 12 C 7.938529 6.445125 6.022375 4.754432 3.693868 13 C 8.611429 7.104776 6.482896 5.123919 4.286182 14 C 9.997462 8.490534 7.859056 6.492070 5.671416 15 C 10.718458 9.219346 8.714852 7.385981 6.432681 16 C 10.194113 8.729296 8.385344 7.141459 6.061461 17 C 8.833466 7.382684 7.106158 5.919418 4.783837 18 H 8.576722 7.193403 7.085661 6.032416 4.837765 19 H 10.939903 9.507602 9.247035 8.051136 6.934168 20 H 11.801374 10.301036 9.777009 8.437126 7.508398 21 H 10.617956 9.120515 8.390203 7.010639 6.325161 22 H 8.148781 6.660472 5.913584 4.542704 3.903947 23 H 6.233735 4.824921 4.745851 3.789248 2.550216 24 H 4.684269 3.415815 2.159016 1.085494 2.140745 25 H 2.722783 2.151209 1.087503 2.143186 3.399117 26 H 1.094163 2.159312 2.744568 4.096574 4.835552 27 H 1.093296 2.159392 3.418653 4.577117 4.837543 28 H 1.095783 2.159367 2.963587 4.231479 4.820325 6 7 8 9 10 6 C 0.000000 7 C 1.391265 0.000000 8 H 2.144972 1.087373 0.000000 9 H 1.086378 2.152769 2.470084 0.000000 10 N 2.468588 3.728596 4.609104 2.715351 0.000000 11 C 2.896852 4.248277 4.954813 2.729040 1.273571 12 C 4.324721 5.696754 6.361760 4.012798 2.406834 13 C 5.155741 6.511154 7.269302 4.975531 2.878385 14 C 6.497829 7.867267 8.587068 6.229160 4.264186 15 C 7.082271 8.465713 9.082990 6.660205 5.068834 16 C 6.510503 7.865067 8.383118 5.983675 4.823094 17 C 5.165125 6.502409 7.021283 4.657736 3.648670 18 H 4.975010 6.224735 6.624136 4.378192 3.945937 19 H 7.261380 8.580203 9.013629 6.655528 5.769550 20 H 8.161309 9.546545 10.152180 7.717800 6.135194 21 H 7.246172 8.589093 9.354066 7.049304 4.929508 22 H 4.939011 6.222722 7.065230 4.942114 2.557008 23 H 2.664291 3.920856 4.469673 2.317799 2.075474 24 H 3.385623 3.859469 4.946581 4.280991 2.593401 25 H 3.863108 3.382662 4.284535 4.948962 4.548754 26 H 4.525802 3.347296 3.646036 5.456813 6.212819 27 H 4.039865 2.657102 2.421323 4.725259 6.232093 28 H 4.362930 3.136375 3.297466 5.210100 6.197132 11 12 13 14 15 11 C 0.000000 12 C 1.471472 0.000000 13 C 2.500343 1.399903 0.000000 14 C 3.768669 2.414105 1.387626 0.000000 15 C 4.261749 2.790412 2.413577 1.396227 0.000000 16 C 3.759331 2.419769 2.791219 2.414856 1.391777 17 C 2.476514 1.396646 2.416105 2.782133 2.408054 18 H 2.674879 2.151267 3.400014 3.869766 3.395321 19 H 4.625856 3.402202 3.876708 3.400299 2.153226 20 H 5.347574 3.876240 3.395954 2.154803 1.085830 21 H 4.643598 3.397965 2.145656 1.085768 2.154392 22 H 2.695763 2.142418 1.085314 2.162126 3.406557 23 H 1.100430 2.188791 3.456242 4.602059 4.835094 24 H 3.726119 4.774330 4.895007 6.196884 7.198346 25 H 5.576101 6.878525 7.227044 8.576721 9.496947 26 H 6.968094 8.415714 9.072311 10.452924 11.181835 27 H 6.814720 8.282535 9.084047 10.455867 11.068479 28 H 7.055825 8.482708 9.036934 10.419931 11.227379 16 17 18 19 20 16 C 0.000000 17 C 1.391614 0.000000 18 H 2.153740 1.087648 0.000000 19 H 1.085490 2.150416 2.479718 0.000000 20 H 2.151108 3.392793 4.293352 2.481122 0.000000 21 H 3.397906 3.867899 4.955534 4.296456 2.480492 22 H 3.876317 3.391010 4.283399 4.961781 4.304946 23 H 4.036890 2.647387 2.376315 4.710324 5.901270 24 H 7.122697 6.019000 6.285423 8.083518 8.204072 25 H 9.241595 7.999554 8.022032 10.124344 10.539207 26 H 10.664490 9.309751 9.051446 11.407806 12.261032 27 H 10.429578 9.048174 8.674031 11.098269 12.153136 28 H 10.794210 9.460942 9.281580 11.586821 12.300625 21 22 23 24 25 21 H 0.000000 22 H 2.494178 0.000000 23 H 5.560526 3.779851 0.000000 24 H 6.593867 4.194990 4.249916 0.000000 25 H 9.029564 6.577593 5.722882 2.485111 0.000000 26 H 11.059964 8.596099 6.727534 4.824509 2.585808 27 H 11.147902 8.722856 6.410854 5.537130 3.756027 28 H 10.966070 8.481587 6.922174 5.033265 2.998879 26 27 28 26 H 0.000000 27 H 1.770704 0.000000 28 H 1.764436 1.766894 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613182 -0.321595 -0.071922 2 6 0 -4.120397 -0.117214 -0.026719 3 6 0 -3.550525 1.085452 -0.458582 4 6 0 -2.182216 1.300002 -0.384204 5 6 0 -1.334174 0.295829 0.095190 6 6 0 -1.894707 -0.904949 0.541719 7 6 0 -3.270605 -1.101312 0.478765 8 1 0 -3.692449 -2.036749 0.838464 9 1 0 -1.253074 -1.670816 0.968302 10 7 0 0.047923 0.565160 0.143106 11 6 0 0.865669 -0.365558 -0.151916 12 6 0 2.324162 -0.184630 -0.079163 13 6 0 2.881729 1.026316 0.347989 14 6 0 4.260338 1.173219 0.405992 15 6 0 5.095757 0.115615 0.041299 16 6 0 4.547091 -1.090994 -0.383086 17 6 0 3.164673 -1.239062 -0.442942 18 1 0 2.730355 -2.178959 -0.776017 19 1 0 5.193623 -1.915186 -0.667680 20 1 0 6.173973 0.234656 0.089329 21 1 0 4.690001 2.113321 0.738390 22 1 0 2.213893 1.834722 0.627954 23 1 0 0.520208 -1.354064 -0.490235 24 1 0 -1.741722 2.237222 -0.709599 25 1 0 -4.195299 1.868602 -0.850504 26 1 0 -6.036804 0.059971 -1.005810 27 1 0 -5.871045 -1.380884 0.009992 28 1 0 -6.108800 0.205328 0.751154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6428221 0.2173347 0.2050042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75911 -10.59603 -10.57572 -10.55910 -10.55777 Alpha occ. eigenvalues -- -10.55646 -10.55464 -10.55332 -10.55315 -10.55117 Alpha occ. eigenvalues -- -10.54713 -10.54573 -10.54462 -10.54309 -10.54026 Alpha occ. eigenvalues -- -1.04400 -0.96460 -0.94795 -0.87329 -0.84672 Alpha occ. eigenvalues -- -0.84206 -0.83711 -0.77611 -0.72329 -0.69255 Alpha occ. eigenvalues -- -0.69029 -0.66378 -0.63414 -0.59121 -0.58718 Alpha occ. eigenvalues -- -0.54132 -0.53252 -0.52503 -0.50652 -0.49500 Alpha occ. eigenvalues -- -0.48963 -0.48725 -0.48227 -0.48002 -0.46019 Alpha occ. eigenvalues -- -0.44510 -0.43254 -0.41077 -0.40818 -0.40085 Alpha occ. eigenvalues -- -0.39646 -0.38492 -0.33592 -0.30743 -0.30328 Alpha occ. eigenvalues -- -0.29955 -0.26145 Alpha virt. eigenvalues -- -0.02029 0.03346 0.03811 0.05168 0.10142 Alpha virt. eigenvalues -- 0.13936 0.14568 0.16145 0.17234 0.18638 Alpha virt. eigenvalues -- 0.20051 0.20449 0.20986 0.21589 0.22598 Alpha virt. eigenvalues -- 0.22830 0.23438 0.23703 0.25238 0.25733 Alpha virt. eigenvalues -- 0.27712 0.30348 0.30776 0.34653 0.34872 Alpha virt. eigenvalues -- 0.35188 0.37665 0.38170 0.39110 0.40150 Alpha virt. eigenvalues -- 0.41133 0.48184 0.52759 0.54598 0.55180 Alpha virt. eigenvalues -- 0.56176 0.57324 0.57661 0.59147 0.59534 Alpha virt. eigenvalues -- 0.60303 0.60971 0.61824 0.62292 0.62683 Alpha virt. eigenvalues -- 0.63998 0.64434 0.64724 0.65175 0.65926 Alpha virt. eigenvalues -- 0.66235 0.66770 0.67398 0.67952 0.69051 Alpha virt. eigenvalues -- 0.70128 0.71226 0.72452 0.72563 0.75529 Alpha virt. eigenvalues -- 0.77410 0.78187 0.78632 0.80646 0.81992 Alpha virt. eigenvalues -- 0.84554 0.86797 0.88022 0.89004 0.90508 Alpha virt. eigenvalues -- 0.90939 0.91235 0.91775 0.92234 0.93239 Alpha virt. eigenvalues -- 0.93397 0.94365 0.96429 0.96871 0.97465 Alpha virt. eigenvalues -- 0.98101 0.99926 1.00076 1.02201 1.03476 Alpha virt. eigenvalues -- 1.05416 1.06074 1.07175 1.10780 1.12064 Alpha virt. eigenvalues -- 1.12387 1.15344 1.16570 1.19900 1.21586 Alpha virt. eigenvalues -- 1.22382 1.23630 1.25071 1.28941 1.30329 Alpha virt. eigenvalues -- 1.31212 1.34084 1.37555 1.39637 1.41300 Alpha virt. eigenvalues -- 1.45029 1.47527 1.48258 1.48931 1.49653 Alpha virt. eigenvalues -- 1.50894 1.52254 1.53157 1.54076 1.54352 Alpha virt. eigenvalues -- 1.55950 1.56972 1.57568 1.66558 1.71489 Alpha virt. eigenvalues -- 1.80716 1.82627 1.84962 1.85886 1.86522 Alpha virt. eigenvalues -- 1.88505 1.89502 1.91229 1.93106 1.94594 Alpha virt. eigenvalues -- 1.96182 1.96748 1.98285 2.02634 2.03547 Alpha virt. eigenvalues -- 2.04572 2.06198 2.06494 2.10185 2.11145 Alpha virt. eigenvalues -- 2.14589 2.16681 2.17267 2.18412 2.18782 Alpha virt. eigenvalues -- 2.20035 2.22884 2.24494 2.24816 2.29714 Alpha virt. eigenvalues -- 2.31241 2.33235 2.33863 2.35016 2.35060 Alpha virt. eigenvalues -- 2.35771 2.39183 2.40041 2.43649 2.47666 Alpha virt. eigenvalues -- 2.51907 2.53761 2.59683 2.61992 2.63051 Alpha virt. eigenvalues -- 2.65945 2.66409 2.68418 2.69603 2.75699 Alpha virt. eigenvalues -- 2.76455 2.77281 2.78230 2.80115 2.83376 Alpha virt. eigenvalues -- 2.84181 2.89159 2.96698 2.99025 3.00337 Alpha virt. eigenvalues -- 3.18730 3.24293 3.43679 3.44977 4.08906 Alpha virt. eigenvalues -- 4.11906 4.12891 4.13613 4.14913 4.15352 Alpha virt. eigenvalues -- 4.18717 4.23695 4.29055 4.35693 4.36813 Alpha virt. eigenvalues -- 4.42745 4.49061 4.72938 4.76668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198534 0.348331 -0.064623 0.005603 0.000432 0.006799 2 C 0.348331 4.662041 0.559520 -0.035494 -0.027999 -0.036877 3 C -0.064623 0.559520 4.957821 0.520347 -0.023034 -0.049382 4 C 0.005603 -0.035494 0.520347 4.965207 0.551987 -0.060156 5 C 0.000432 -0.027999 -0.023034 0.551987 4.597754 0.528367 6 C 0.006799 -0.036877 -0.049382 -0.060156 0.528367 5.033626 7 C -0.057009 0.579683 -0.028878 -0.044854 -0.017250 0.490359 8 H -0.007882 -0.039714 0.005249 0.000633 0.002728 -0.035233 9 H -0.000162 0.003220 0.000525 0.004963 -0.040946 0.358759 10 N 0.000001 0.000328 0.004740 -0.067412 0.296449 -0.071246 11 C 0.000000 0.000019 -0.000180 0.001852 -0.055644 -0.011145 12 C 0.000000 0.000000 0.000002 -0.000387 0.006110 0.000243 13 C 0.000000 0.000000 0.000000 0.000006 0.000377 0.000032 14 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000004 -0.000171 -0.000019 18 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000030 -0.000025 0.000026 23 H 0.000000 -0.000017 -0.000008 0.000924 -0.009749 0.011921 24 H -0.000145 0.003543 -0.037339 0.357472 -0.036451 0.006566 25 H -0.006564 -0.044951 0.365461 -0.035472 0.003194 0.000488 26 H 0.374996 -0.031249 -0.003173 0.000140 0.000000 -0.000136 27 H 0.375998 -0.033246 0.003440 -0.000137 -0.000001 0.000246 28 H 0.371661 -0.028606 -0.002496 -0.000111 0.000049 -0.000209 7 8 9 10 11 12 1 C -0.057009 -0.007882 -0.000162 0.000001 0.000000 0.000000 2 C 0.579683 -0.039714 0.003220 0.000328 0.000019 0.000000 3 C -0.028878 0.005249 0.000525 0.004740 -0.000180 0.000002 4 C -0.044854 0.000633 0.004963 -0.067412 0.001852 -0.000387 5 C -0.017250 0.002728 -0.040946 0.296449 -0.055644 0.006110 6 C 0.490359 -0.035233 0.358759 -0.071246 -0.011145 0.000243 7 C 4.955914 0.360731 -0.034065 0.006159 0.000323 0.000004 8 H 0.360731 0.557387 -0.004394 -0.000109 -0.000006 0.000000 9 H -0.034065 -0.004394 0.550595 -0.008373 0.003899 -0.000325 10 N 0.006159 -0.000109 -0.008373 6.889944 0.542005 -0.069266 11 C 0.000323 -0.000006 0.003899 0.542005 4.878030 0.340610 12 C 0.000004 0.000000 -0.000325 -0.069266 0.340610 4.800179 13 C -0.000001 0.000000 0.000012 -0.002721 -0.049438 0.536255 14 C 0.000000 0.000000 0.000000 0.000530 0.006709 -0.024613 15 C 0.000000 0.000000 0.000000 0.000003 0.000421 -0.034157 16 C 0.000000 0.000000 0.000000 -0.000149 0.005527 -0.021392 17 C 0.000000 0.000000 0.000005 0.004024 -0.045440 0.540921 18 H 0.000000 0.000000 0.000004 0.000128 -0.006728 -0.043122 19 H 0.000000 0.000000 0.000000 0.000001 -0.000153 0.002960 20 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000588 21 H 0.000000 0.000000 0.000000 0.000001 -0.000166 0.002950 22 H 0.000000 0.000000 0.000002 0.014893 -0.012362 -0.034023 23 H -0.000684 0.000027 0.004812 -0.067365 0.352358 -0.072425 24 H 0.000193 0.000018 -0.000145 -0.001099 0.000407 -0.000068 25 H 0.005198 -0.000168 0.000018 -0.000106 0.000001 0.000000 26 H 0.002150 0.000050 0.000003 0.000000 0.000000 0.000000 27 H -0.002545 0.005090 -0.000006 0.000000 0.000000 0.000000 28 H -0.001084 0.000238 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000004 0.000000 5 C 0.000377 -0.000006 0.000000 0.000002 -0.000171 0.000002 6 C 0.000032 0.000000 0.000000 0.000000 -0.000019 -0.000004 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 0.000005 0.000004 10 N -0.002721 0.000530 0.000003 -0.000149 0.004024 0.000128 11 C -0.049438 0.006709 0.000421 0.005527 -0.045440 -0.006728 12 C 0.536255 -0.024613 -0.034157 -0.021392 0.540921 -0.043122 13 C 4.961112 0.525139 -0.041173 -0.041315 -0.060701 0.005333 14 C 0.525139 4.896402 0.548115 -0.031273 -0.045871 0.000239 15 C -0.041173 0.548115 4.864863 0.560257 -0.041907 0.004138 16 C -0.041315 -0.031273 0.560257 4.871830 0.531168 -0.039102 17 C -0.060701 -0.045871 -0.041907 0.531168 4.982821 0.363314 18 H 0.005333 0.000239 0.004138 -0.039102 0.363314 0.549256 19 H 0.000729 0.003921 -0.038486 0.368143 -0.035651 -0.004296 20 H 0.003945 -0.038929 0.369396 -0.038831 0.004244 -0.000151 21 H -0.035415 0.368757 -0.039478 0.003967 0.000765 0.000016 22 H 0.363423 -0.041263 0.003816 0.000190 0.005668 -0.000128 23 H 0.007762 -0.000083 -0.000019 0.000200 -0.003898 0.007034 24 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000145 2 C 0.000000 0.000000 0.000000 0.000000 -0.000017 0.003543 3 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.037339 4 C 0.000000 0.000000 0.000000 -0.000030 0.000924 0.357472 5 C 0.000000 0.000000 0.000000 -0.000025 -0.009749 -0.036451 6 C 0.000000 0.000000 0.000000 0.000026 0.011921 0.006566 7 C 0.000000 0.000000 0.000000 0.000000 -0.000684 0.000193 8 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000018 9 H 0.000000 0.000000 0.000000 0.000002 0.004812 -0.000145 10 N 0.000001 0.000000 0.000001 0.014893 -0.067365 -0.001099 11 C -0.000153 0.000006 -0.000166 -0.012362 0.352358 0.000407 12 C 0.002960 0.000588 0.002950 -0.034023 -0.072425 -0.000068 13 C 0.000729 0.003945 -0.035415 0.363423 0.007762 0.000007 14 C 0.003921 -0.038929 0.368757 -0.041263 -0.000083 0.000000 15 C -0.038486 0.369396 -0.039478 0.003816 -0.000019 0.000000 16 C 0.368143 -0.038831 0.003967 0.000190 0.000200 0.000000 17 C -0.035651 0.004244 0.000765 0.005668 -0.003898 0.000000 18 H -0.004296 -0.000151 0.000016 -0.000128 0.007034 0.000000 19 H 0.539841 -0.004464 -0.000150 0.000015 0.000000 0.000000 20 H -0.004464 0.541285 -0.004466 -0.000130 0.000000 0.000000 21 H -0.000150 -0.004466 0.538177 -0.003824 0.000002 0.000000 22 H 0.000015 -0.000130 -0.003824 0.507784 0.000382 0.000065 23 H 0.000000 0.000000 0.000002 0.000382 0.622992 0.000122 24 H 0.000000 0.000000 0.000000 0.000065 0.000122 0.541021 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004658 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 25 26 27 28 1 C -0.006564 0.374996 0.375998 0.371661 2 C -0.044951 -0.031249 -0.033246 -0.028606 3 C 0.365461 -0.003173 0.003440 -0.002496 4 C -0.035472 0.000140 -0.000137 -0.000111 5 C 0.003194 0.000000 -0.000001 0.000049 6 C 0.000488 -0.000136 0.000246 -0.000209 7 C 0.005198 0.002150 -0.002545 -0.001084 8 H -0.000168 0.000050 0.005090 0.000238 9 H 0.000018 0.000003 -0.000006 0.000002 10 N -0.000106 0.000000 0.000000 0.000000 11 C 0.000001 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H -0.004658 -0.000001 0.000002 -0.000001 25 H 0.557301 0.002992 0.000025 0.000792 26 H 0.002992 0.534395 -0.025128 -0.029281 27 H 0.000025 -0.025128 0.533188 -0.026716 28 H 0.000792 -0.029281 -0.026716 0.533084 Mulliken charges: 1 1 C -0.545971 2 C 0.121467 3 C -0.207992 4 C -0.165084 5 C 0.223826 6 C -0.173024 7 C -0.214345 8 H 0.155356 9 H 0.161601 10 N -0.471358 11 C 0.049094 12 C 0.068956 13 C -0.173368 14 C -0.167775 15 C -0.155790 16 C -0.169222 17 C -0.199277 18 H 0.164069 19 H 0.167591 20 H 0.167506 21 H 0.168864 22 H 0.195521 23 H 0.145711 24 H 0.170488 25 H 0.156449 26 H 0.174239 27 H 0.169790 28 H 0.182678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019263 2 C 0.121467 3 C -0.051544 4 C 0.005404 5 C 0.223826 6 C -0.011423 7 C -0.058989 10 N -0.471358 11 C 0.194804 12 C 0.068956 13 C 0.022152 14 C 0.001090 15 C 0.011716 16 C -0.001631 17 C -0.035207 Electronic spatial extent (au): = 5135.2572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2822 Y= -1.1494 Z= -0.3614 Tot= 1.2375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.6356 YY= -80.7694 ZZ= -91.3921 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2968 YY= 0.1630 ZZ= -10.4597 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0686 YYY= -0.3518 ZZZ= -0.0779 XYY= 4.3924 XXY= 1.8246 XXZ= -1.8429 XZZ= -5.8173 YZZ= 0.0737 YYZ= -0.9588 XYZ= 16.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5709.6391 YYYY= -536.1608 ZZZZ= -177.9275 XXXY= -0.0042 XXXZ= 14.7158 YYYX= 2.1462 YYYZ= -0.0083 ZZZX= 3.0426 ZZZY= -0.4421 XXYY= -1076.2481 XXZZ= -1149.4817 YYZZ= -121.7462 XXYZ= 17.2614 YYXZ= 0.2998 ZZXY= -1.9036 N-N= 8.357321053906D+02 E-N=-3.051612271865D+03 KE= 5.906131579083D+02 B after Tr= -0.001929 0.002396 0.000278 Rot= 0.999999 0.000007 0.000008 -0.001175 Ang= 0.13 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 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 N,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,11,D19,0 H,11,B22,10,A21,5,D20,0 H,4,B23,3,A22,2,D21,0 H,3,B24,2,A23,7,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.50738875 B2=1.39916596 B3=1.38702302 B4=1.39905585 B5=1.39837607 B6=1.39126457 B7=1.08737266 B8=1.08637772 B9=1.40890971 B10=1.27357067 B11=1.47147176 B12=1.39990343 B13=1.38762591 B14=1.39622737 B15=1.39177667 B16=1.39161356 B17=1.08764838 B18=1.08549007 B19=1.08583029 B20=1.08576804 B21=1.08531391 B22=1.10043042 B23=1.08549433 B24=1.08750314 B25=1.09416348 B26=1.093296 B27=1.09578252 A1=120.70624692 A2=121.21211698 A3=120.35291179 A4=118.86654743 A5=120.20963325 A6=119.3479746 A7=119.60353221 A8=117.97355235 A9=118.83512933 A10=122.35176287 A11=121.07929246 A12=120.00214011 A13=120.22145057 A14=120.03063299 A15=119.80002178 A16=120.11901561 A17=120.22559965 A18=119.97015082 A19=119.84206386 A20=118.5513398 A21=121.74307805 A22=121.1851251 A23=119.25868059 A24=111.20626014 A25=111.26578837 A26=111.11190578 D1=178.04057015 D2=1.71870567 D3=-2.30234886 D4=1.43476551 D5=-179.43045683 D6=-176.56236673 D7=179.69356468 D8=-141.81719785 D9=-177.66544118 D10=1.26623663 D11=-179.89509057 D12=-0.09556396 D13=0.04175701 D14=0.02238131 D15=179.85880327 D16=179.97906193 D17=-179.92981798 D18=-179.95414187 D19=0.0884832 D20=3.11586345 D21=-179.34424799 D22=-179.6279934 D23=42.58090309 D24=163.13906717 D25=-76.94368728 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C14H13N1\ZDANOVSKAIA\22-Jan- 2018\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\trans n-benzylid ene-p-toluidine\\0,1\C,-0.0007052983,0.0012964709,-0.0012499129\C,0.00 47901331,-0.0015883176,1.5061260631\C,1.2103823587,-0.0054568174,2.216 1949334\C,1.2281212979,0.032423969,3.6025870986\C,0.030042773,0.039413 3628,4.3250248168\C,-1.1803452612,0.0568144906,3.6249436443\C,-1.18478 11371,0.0368119787,2.2338299456\H,-2.1337881499,0.0601490878,1.7035278 031\H,-2.1163717672,0.1190371161,4.1728480939\N,0.1065910119,0.0718030 128,5.7314805972\C,-0.7302969146,-0.6092977679,6.4080177876\C,-0.75290 64765,-0.5925228407,7.8792201996\C,0.1397525907,0.2035451912,8.6066575 533\C,0.1002181922,0.2005628936,9.9937169619\C,-0.8293143739,-0.593145 1432,10.6685855712\C,-1.7200071076,-1.3857702371,9.9506341797\C,-1.680 4277707,-1.384627263,8.5595840454\H,-2.3725351783,-2.0038055817,7.9933 821963\H,-2.4437472172,-2.0043054393,10.4720775228\H,-0.8574164326,-0. 5914828698,11.7540508731\H,0.7932844381,0.8195635611,10.5553125307\H,0 .8530621536,0.8137004538,8.0618582344\H,-1.475042921,-1.2583367169,5.9 231993239\H,2.1638431762,0.0400287711,4.1527367903\H,2.1496783399,-0.0 289607935,1.6686242015\H,0.7475070145,-0.689716483,-0.4010913222\H,-0. 9778112384,-0.2914337464,-0.3947840941\H,0.230862135,0.9973736577,-0.3 948818415\\Version=EM64L-G09RevD.01\State=1-A\HF=-595.8021563\RMSD=8.1 00e-09\RMSF=5.211e-06\Dipole=-0.375298,-0.3068508,0.0451375\Quadrupole =-0.7141984,-6.7260833,7.4402816,2.7312099,-1.1357389,-0.6819382\PG=C0 1 [X(C14H13N1)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 46 minutes 33.2 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:13:00 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/200915/Gau-8991.chk" ------------------------------- trans n-benzylidene-p-toluidine ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0012383483,0.0020571166,-0.0012478023 C,0,0.0042570831,-0.0008276719,1.5061281737 C,0,1.2098493087,-0.0046961717,2.216197044 C,0,1.2275882479,0.0331846147,3.6025892092 C,0,0.029509723,0.0401740085,4.3250269273 C,0,-1.1808783111,0.0575751362,3.6249457548 C,0,-1.1853141871,0.0375726244,2.2338320561 H,0,-2.1343211999,0.0609097335,1.7035299137 H,0,-2.1169048172,0.1197977618,4.1728502045 N,0,0.106057962,0.0725636585,5.7314827078 C,0,-0.7308299646,-0.6085371223,6.4080198982 C,0,-0.7534395265,-0.591762195,7.8792223101 C,0,0.1392195407,0.2043058369,8.6066596639 C,0,0.0996851422,0.2013235392,9.9937190725 C,0,-0.8298474239,-0.5923844975,10.6685876817 C,0,-1.7205401576,-1.3850095914,9.9506362903 C,0,-1.6809608207,-1.3838666173,8.559586156 H,0,-2.3730682283,-2.003044936,7.9933843068 H,0,-2.4442802672,-2.0035447936,10.4720796334 H,0,-0.8579494826,-0.5907222241,11.7540529837 H,0,0.7927513882,0.8203242068,10.5553146413 H,0,0.8525291036,0.8144610995,8.061860345 H,0,-1.475575971,-1.2575760712,5.9232014345 H,0,2.1633101262,0.0407894168,4.1527389009 H,0,2.1491452899,-0.0282001478,1.6686263121 H,0,0.7469739645,-0.6889558374,-0.4010892116 H,0,-0.9783442883,-0.2906731007,-0.3947819836 H,0,0.230329085,0.9981343034,-0.3948797309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3992 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.395 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.387 calculate D2E/DX2 analytically ! ! R8 R(3,25) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3991 calculate D2E/DX2 analytically ! ! R10 R(4,24) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3984 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4089 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.2736 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R18 R(11,23) 1.1004 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3999 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.3966 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3876 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3962 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0858 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3918 calculate D2E/DX2 analytically ! ! R26 R(15,20) 1.0858 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3916 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0855 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 111.2063 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.2658 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.1119 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 108.0902 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 107.3555 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 107.635 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7062 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.23 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.0404 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2121 calculate D2E/DX2 analytically ! ! A11 A(2,3,25) 119.2587 calculate D2E/DX2 analytically ! ! A12 A(4,3,25) 119.5266 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3529 calculate D2E/DX2 analytically ! ! A14 A(3,4,24) 121.1851 calculate D2E/DX2 analytically ! ! A15 A(5,4,24) 118.4537 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.8665 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 117.9736 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.1278 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2096 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.6035 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.1564 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.2827 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3672 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.348 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.8351 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 122.3518 calculate D2E/DX2 analytically ! ! A27 A(10,11,23) 121.7431 calculate D2E/DX2 analytically ! ! A28 A(12,11,23) 115.9009 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 121.0793 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 119.3926 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 119.5281 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 120.0021 calculate D2E/DX2 analytically ! ! A33 A(12,13,22) 118.5513 calculate D2E/DX2 analytically ! ! A34 A(14,13,22) 121.4465 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.2215 calculate D2E/DX2 analytically ! ! A36 A(13,14,21) 119.8421 calculate D2E/DX2 analytically ! ! A37 A(15,14,21) 119.9363 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 120.0306 calculate D2E/DX2 analytically ! ! A39 A(14,15,20) 119.9702 calculate D2E/DX2 analytically ! ! A40 A(16,15,20) 119.9992 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 119.8 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 120.2256 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 119.9744 calculate D2E/DX2 analytically ! ! A44 A(12,17,16) 120.4175 calculate D2E/DX2 analytically ! ! A45 A(12,17,18) 119.4634 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 120.119 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 42.5809 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,7) -139.2112 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 163.1391 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,7) -18.6531 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -76.9437 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) 101.2642 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.0406 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,25) -1.3642 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2232 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,25) -179.628 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.9094 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.5613 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.6552 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 178.8155 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.7187 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,24) -179.3442 calculate D2E/DX2 analytically ! ! D17 D(25,3,4,5) -178.8781 calculate D2E/DX2 analytically ! ! D18 D(25,3,4,24) 0.059 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -2.3023 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.6936 calculate D2E/DX2 analytically ! ! D21 D(24,4,5,6) 178.7319 calculate D2E/DX2 analytically ! ! D22 D(24,4,5,10) 0.7279 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 1.4348 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -176.5624 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.3299 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 1.3327 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -141.8172 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 40.27 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.0403 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.4305 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 178.0263 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) -1.4445 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) -177.6654 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,23) 3.1159 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 1.2662 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,17) -178.7139 calculate D2E/DX2 analytically ! ! D37 D(23,11,12,13) -179.4724 calculate D2E/DX2 analytically ! ! D38 D(23,11,12,17) 0.5475 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) -179.8951 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,22) 0.0885 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,14) 0.085 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,22) -179.9314 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,16) 179.9594 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,18) 0.0674 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,16) -0.021 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -179.913 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) -0.0956 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,21) -179.9541 calculate D2E/DX2 analytically ! ! D49 D(22,13,14,15) 179.9213 calculate D2E/DX2 analytically ! ! D50 D(22,13,14,21) 0.0628 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) 0.0418 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,20) -179.9298 calculate D2E/DX2 analytically ! ! D53 D(21,14,15,16) 179.9002 calculate D2E/DX2 analytically ! ! D54 D(21,14,15,20) -0.0714 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) 0.0224 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,19) 179.9791 calculate D2E/DX2 analytically ! ! D57 D(20,15,16,17) 179.9939 calculate D2E/DX2 analytically ! ! D58 D(20,15,16,19) -0.0494 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,12) -0.0325 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) 179.8588 calculate D2E/DX2 analytically ! ! D61 D(19,16,17,12) -179.9893 calculate D2E/DX2 analytically ! ! D62 D(19,16,17,18) -0.098 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001238 0.002057 -0.001248 2 6 0 0.004257 -0.000828 1.506128 3 6 0 1.209849 -0.004696 2.216197 4 6 0 1.227588 0.033185 3.602589 5 6 0 0.029510 0.040174 4.325027 6 6 0 -1.180878 0.057575 3.624946 7 6 0 -1.185314 0.037573 2.233832 8 1 0 -2.134321 0.060910 1.703530 9 1 0 -2.116905 0.119798 4.172850 10 7 0 0.106058 0.072564 5.731483 11 6 0 -0.730830 -0.608537 6.408020 12 6 0 -0.753440 -0.591762 7.879222 13 6 0 0.139220 0.204306 8.606660 14 6 0 0.099685 0.201324 9.993719 15 6 0 -0.829847 -0.592384 10.668588 16 6 0 -1.720540 -1.385010 9.950636 17 6 0 -1.680961 -1.383867 8.559586 18 1 0 -2.373068 -2.003045 7.993384 19 1 0 -2.444280 -2.003545 10.472080 20 1 0 -0.857949 -0.590722 11.754053 21 1 0 0.792751 0.820324 10.555315 22 1 0 0.852529 0.814461 8.061860 23 1 0 -1.475576 -1.257576 5.923201 24 1 0 2.163310 0.040789 4.152739 25 1 0 2.149145 -0.028200 1.668626 26 1 0 0.746974 -0.688956 -0.401089 27 1 0 -0.978344 -0.290673 -0.394782 28 1 0 0.230329 0.998134 -0.394880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507389 0.000000 3 C 2.526626 1.399166 0.000000 4 C 3.807706 2.427518 1.387023 0.000000 5 C 4.326552 2.819310 2.417101 1.399056 0.000000 6 C 3.813648 2.428445 2.775613 2.408694 1.398376 7 C 2.529601 1.395030 2.395601 2.774097 2.418450 8 H 2.731259 2.148557 3.383875 3.861299 3.399241 9 H 4.681133 3.409587 3.861513 3.393867 2.153275 10 N 5.734168 4.227218 3.685317 2.406568 1.408910 11 C 6.479494 4.993817 4.658566 3.481042 2.310368 12 C 7.938529 6.445125 6.022375 4.754432 3.693868 13 C 8.611429 7.104776 6.482896 5.123919 4.286182 14 C 9.997462 8.490534 7.859056 6.492070 5.671416 15 C 10.718458 9.219346 8.714852 7.385981 6.432681 16 C 10.194113 8.729296 8.385344 7.141459 6.061461 17 C 8.833466 7.382684 7.106158 5.919418 4.783837 18 H 8.576722 7.193403 7.085661 6.032416 4.837765 19 H 10.939903 9.507602 9.247035 8.051136 6.934168 20 H 11.801374 10.301036 9.777009 8.437126 7.508398 21 H 10.617956 9.120515 8.390203 7.010639 6.325161 22 H 8.148781 6.660472 5.913584 4.542704 3.903947 23 H 6.233735 4.824921 4.745851 3.789248 2.550216 24 H 4.684269 3.415815 2.159016 1.085494 2.140745 25 H 2.722783 2.151209 1.087503 2.143186 3.399117 26 H 1.094163 2.159312 2.744568 4.096574 4.835552 27 H 1.093296 2.159392 3.418653 4.577117 4.837543 28 H 1.095783 2.159367 2.963587 4.231479 4.820325 6 7 8 9 10 6 C 0.000000 7 C 1.391265 0.000000 8 H 2.144972 1.087373 0.000000 9 H 1.086378 2.152769 2.470084 0.000000 10 N 2.468588 3.728596 4.609104 2.715351 0.000000 11 C 2.896852 4.248277 4.954813 2.729040 1.273571 12 C 4.324721 5.696754 6.361760 4.012798 2.406834 13 C 5.155741 6.511154 7.269302 4.975531 2.878385 14 C 6.497829 7.867267 8.587068 6.229160 4.264186 15 C 7.082271 8.465713 9.082990 6.660205 5.068834 16 C 6.510503 7.865067 8.383118 5.983675 4.823094 17 C 5.165125 6.502409 7.021283 4.657736 3.648670 18 H 4.975010 6.224735 6.624136 4.378192 3.945937 19 H 7.261380 8.580203 9.013629 6.655528 5.769550 20 H 8.161309 9.546545 10.152180 7.717800 6.135194 21 H 7.246172 8.589093 9.354066 7.049304 4.929508 22 H 4.939011 6.222722 7.065230 4.942114 2.557008 23 H 2.664291 3.920856 4.469673 2.317799 2.075474 24 H 3.385623 3.859469 4.946581 4.280991 2.593401 25 H 3.863108 3.382662 4.284535 4.948962 4.548754 26 H 4.525802 3.347296 3.646036 5.456813 6.212819 27 H 4.039865 2.657102 2.421323 4.725259 6.232093 28 H 4.362930 3.136375 3.297466 5.210100 6.197132 11 12 13 14 15 11 C 0.000000 12 C 1.471472 0.000000 13 C 2.500343 1.399903 0.000000 14 C 3.768669 2.414105 1.387626 0.000000 15 C 4.261749 2.790412 2.413577 1.396227 0.000000 16 C 3.759331 2.419769 2.791219 2.414856 1.391777 17 C 2.476514 1.396646 2.416105 2.782133 2.408054 18 H 2.674879 2.151267 3.400014 3.869766 3.395321 19 H 4.625856 3.402202 3.876708 3.400299 2.153226 20 H 5.347574 3.876240 3.395954 2.154803 1.085830 21 H 4.643598 3.397965 2.145656 1.085768 2.154392 22 H 2.695763 2.142418 1.085314 2.162126 3.406557 23 H 1.100430 2.188791 3.456242 4.602059 4.835094 24 H 3.726119 4.774330 4.895007 6.196884 7.198346 25 H 5.576101 6.878525 7.227044 8.576721 9.496947 26 H 6.968094 8.415714 9.072311 10.452924 11.181835 27 H 6.814720 8.282535 9.084047 10.455867 11.068479 28 H 7.055825 8.482708 9.036934 10.419931 11.227379 16 17 18 19 20 16 C 0.000000 17 C 1.391614 0.000000 18 H 2.153740 1.087648 0.000000 19 H 1.085490 2.150416 2.479718 0.000000 20 H 2.151108 3.392793 4.293352 2.481122 0.000000 21 H 3.397906 3.867899 4.955534 4.296456 2.480492 22 H 3.876317 3.391010 4.283399 4.961781 4.304946 23 H 4.036890 2.647387 2.376315 4.710324 5.901270 24 H 7.122697 6.019000 6.285423 8.083518 8.204072 25 H 9.241595 7.999554 8.022032 10.124344 10.539207 26 H 10.664490 9.309751 9.051446 11.407806 12.261032 27 H 10.429578 9.048174 8.674031 11.098269 12.153136 28 H 10.794210 9.460942 9.281580 11.586821 12.300625 21 22 23 24 25 21 H 0.000000 22 H 2.494178 0.000000 23 H 5.560526 3.779851 0.000000 24 H 6.593867 4.194990 4.249916 0.000000 25 H 9.029564 6.577593 5.722882 2.485111 0.000000 26 H 11.059964 8.596099 6.727534 4.824509 2.585808 27 H 11.147902 8.722856 6.410854 5.537130 3.756027 28 H 10.966070 8.481587 6.922174 5.033265 2.998879 26 27 28 26 H 0.000000 27 H 1.770704 0.000000 28 H 1.764436 1.766894 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613182 -0.321595 -0.071922 2 6 0 -4.120397 -0.117214 -0.026719 3 6 0 -3.550525 1.085452 -0.458582 4 6 0 -2.182216 1.300002 -0.384204 5 6 0 -1.334174 0.295829 0.095190 6 6 0 -1.894707 -0.904949 0.541719 7 6 0 -3.270605 -1.101312 0.478765 8 1 0 -3.692449 -2.036749 0.838464 9 1 0 -1.253074 -1.670816 0.968302 10 7 0 0.047923 0.565160 0.143106 11 6 0 0.865669 -0.365558 -0.151916 12 6 0 2.324162 -0.184630 -0.079163 13 6 0 2.881729 1.026316 0.347989 14 6 0 4.260338 1.173219 0.405992 15 6 0 5.095757 0.115615 0.041299 16 6 0 4.547091 -1.090994 -0.383086 17 6 0 3.164673 -1.239062 -0.442942 18 1 0 2.730355 -2.178959 -0.776017 19 1 0 5.193623 -1.915186 -0.667680 20 1 0 6.173973 0.234656 0.089329 21 1 0 4.690001 2.113321 0.738390 22 1 0 2.213893 1.834722 0.627954 23 1 0 0.520208 -1.354064 -0.490235 24 1 0 -1.741722 2.237222 -0.709599 25 1 0 -4.195299 1.868602 -0.850504 26 1 0 -6.036804 0.059971 -1.005810 27 1 0 -5.871045 -1.380884 0.009992 28 1 0 -6.108800 0.205328 0.751154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6428221 0.2173347 0.2050042 Standard basis: 6-31G(d) (6D, 7F) There are 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7321053906 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/200915/Gau-8991.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -595.802156344 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 251 NBasis= 251 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 251 NOA= 52 NOB= 52 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.11274137D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 6 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 1.90D+02 9.27D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 86 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 1.59D+01 7.88D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 2.61D-01 7.19D-02. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 1.55D-03 3.30D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 4.59D-06 1.75D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 84 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 1.31D-08 8.97D-06. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 49 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 3.48D-11 3.93D-07. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 1.19D-14 1.15D-09 XBig12= 8.83D-14 2.43D-08. 2 vectors produced by pass 8 Test12= 1.19D-14 1.15D-09 XBig12= 3.63D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 563 with 87 vectors. Isotropic polarizability for W= 0.000000 160.85 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75911 -10.59603 -10.57572 -10.55910 -10.55777 Alpha occ. eigenvalues -- -10.55646 -10.55464 -10.55332 -10.55315 -10.55117 Alpha occ. eigenvalues -- -10.54713 -10.54573 -10.54462 -10.54309 -10.54026 Alpha occ. eigenvalues -- -1.04400 -0.96460 -0.94795 -0.87329 -0.84672 Alpha occ. eigenvalues -- -0.84206 -0.83711 -0.77611 -0.72329 -0.69255 Alpha occ. eigenvalues -- -0.69029 -0.66378 -0.63414 -0.59121 -0.58718 Alpha occ. eigenvalues -- -0.54132 -0.53252 -0.52503 -0.50652 -0.49500 Alpha occ. eigenvalues -- -0.48963 -0.48725 -0.48227 -0.48002 -0.46019 Alpha occ. eigenvalues -- -0.44510 -0.43254 -0.41077 -0.40818 -0.40085 Alpha occ. eigenvalues -- -0.39646 -0.38492 -0.33592 -0.30743 -0.30328 Alpha occ. eigenvalues -- -0.29955 -0.26145 Alpha virt. eigenvalues -- -0.02029 0.03346 0.03811 0.05168 0.10142 Alpha virt. eigenvalues -- 0.13936 0.14568 0.16145 0.17234 0.18638 Alpha virt. eigenvalues -- 0.20051 0.20449 0.20986 0.21589 0.22598 Alpha virt. eigenvalues -- 0.22830 0.23438 0.23703 0.25238 0.25733 Alpha virt. eigenvalues -- 0.27712 0.30348 0.30776 0.34653 0.34872 Alpha virt. eigenvalues -- 0.35188 0.37665 0.38170 0.39110 0.40150 Alpha virt. eigenvalues -- 0.41133 0.48184 0.52759 0.54598 0.55180 Alpha virt. eigenvalues -- 0.56176 0.57324 0.57661 0.59147 0.59534 Alpha virt. eigenvalues -- 0.60303 0.60971 0.61824 0.62292 0.62683 Alpha virt. eigenvalues -- 0.63998 0.64434 0.64724 0.65175 0.65926 Alpha virt. eigenvalues -- 0.66235 0.66770 0.67398 0.67952 0.69051 Alpha virt. eigenvalues -- 0.70128 0.71226 0.72452 0.72563 0.75529 Alpha virt. eigenvalues -- 0.77410 0.78187 0.78632 0.80646 0.81992 Alpha virt. eigenvalues -- 0.84554 0.86797 0.88022 0.89004 0.90508 Alpha virt. eigenvalues -- 0.90939 0.91235 0.91775 0.92234 0.93239 Alpha virt. eigenvalues -- 0.93397 0.94365 0.96429 0.96871 0.97465 Alpha virt. eigenvalues -- 0.98101 0.99926 1.00076 1.02201 1.03476 Alpha virt. eigenvalues -- 1.05416 1.06074 1.07175 1.10780 1.12064 Alpha virt. eigenvalues -- 1.12387 1.15344 1.16570 1.19900 1.21586 Alpha virt. eigenvalues -- 1.22382 1.23630 1.25071 1.28941 1.30329 Alpha virt. eigenvalues -- 1.31212 1.34084 1.37555 1.39637 1.41300 Alpha virt. eigenvalues -- 1.45029 1.47527 1.48258 1.48931 1.49653 Alpha virt. eigenvalues -- 1.50894 1.52254 1.53157 1.54076 1.54352 Alpha virt. eigenvalues -- 1.55950 1.56972 1.57568 1.66558 1.71489 Alpha virt. eigenvalues -- 1.80716 1.82627 1.84962 1.85886 1.86522 Alpha virt. eigenvalues -- 1.88505 1.89502 1.91229 1.93106 1.94594 Alpha virt. eigenvalues -- 1.96182 1.96748 1.98285 2.02634 2.03547 Alpha virt. eigenvalues -- 2.04572 2.06198 2.06494 2.10185 2.11145 Alpha virt. eigenvalues -- 2.14589 2.16681 2.17267 2.18412 2.18782 Alpha virt. eigenvalues -- 2.20035 2.22884 2.24494 2.24816 2.29714 Alpha virt. eigenvalues -- 2.31241 2.33235 2.33863 2.35016 2.35060 Alpha virt. eigenvalues -- 2.35771 2.39183 2.40041 2.43649 2.47666 Alpha virt. eigenvalues -- 2.51907 2.53761 2.59683 2.61992 2.63051 Alpha virt. eigenvalues -- 2.65945 2.66409 2.68418 2.69603 2.75699 Alpha virt. eigenvalues -- 2.76455 2.77281 2.78230 2.80115 2.83376 Alpha virt. eigenvalues -- 2.84181 2.89159 2.96698 2.99025 3.00337 Alpha virt. eigenvalues -- 3.18730 3.24293 3.43679 3.44977 4.08906 Alpha virt. eigenvalues -- 4.11906 4.12891 4.13613 4.14913 4.15352 Alpha virt. eigenvalues -- 4.18717 4.23695 4.29055 4.35693 4.36813 Alpha virt. eigenvalues -- 4.42745 4.49061 4.72938 4.76668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198535 0.348331 -0.064623 0.005603 0.000432 0.006799 2 C 0.348331 4.662041 0.559520 -0.035494 -0.027999 -0.036877 3 C -0.064623 0.559520 4.957820 0.520348 -0.023034 -0.049382 4 C 0.005603 -0.035494 0.520348 4.965206 0.551987 -0.060156 5 C 0.000432 -0.027999 -0.023034 0.551987 4.597753 0.528367 6 C 0.006799 -0.036877 -0.049382 -0.060156 0.528367 5.033627 7 C -0.057009 0.579683 -0.028878 -0.044854 -0.017250 0.490359 8 H -0.007882 -0.039714 0.005249 0.000633 0.002728 -0.035233 9 H -0.000162 0.003220 0.000525 0.004963 -0.040946 0.358759 10 N 0.000001 0.000328 0.004740 -0.067412 0.296449 -0.071246 11 C 0.000000 0.000019 -0.000180 0.001852 -0.055644 -0.011145 12 C 0.000000 0.000000 0.000002 -0.000387 0.006110 0.000243 13 C 0.000000 0.000000 0.000000 0.000006 0.000377 0.000032 14 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000004 -0.000171 -0.000019 18 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000030 -0.000025 0.000026 23 H 0.000000 -0.000017 -0.000008 0.000924 -0.009749 0.011921 24 H -0.000145 0.003543 -0.037339 0.357472 -0.036451 0.006566 25 H -0.006564 -0.044951 0.365461 -0.035472 0.003194 0.000488 26 H 0.374996 -0.031249 -0.003173 0.000140 0.000000 -0.000136 27 H 0.375998 -0.033246 0.003440 -0.000137 -0.000001 0.000246 28 H 0.371661 -0.028606 -0.002496 -0.000111 0.000049 -0.000209 7 8 9 10 11 12 1 C -0.057009 -0.007882 -0.000162 0.000001 0.000000 0.000000 2 C 0.579683 -0.039714 0.003220 0.000328 0.000019 0.000000 3 C -0.028878 0.005249 0.000525 0.004740 -0.000180 0.000002 4 C -0.044854 0.000633 0.004963 -0.067412 0.001852 -0.000387 5 C -0.017250 0.002728 -0.040946 0.296449 -0.055644 0.006110 6 C 0.490359 -0.035233 0.358759 -0.071246 -0.011145 0.000243 7 C 4.955915 0.360731 -0.034065 0.006159 0.000323 0.000004 8 H 0.360731 0.557387 -0.004394 -0.000109 -0.000006 0.000000 9 H -0.034065 -0.004394 0.550595 -0.008373 0.003899 -0.000325 10 N 0.006159 -0.000109 -0.008373 6.889944 0.542005 -0.069266 11 C 0.000323 -0.000006 0.003899 0.542005 4.878030 0.340610 12 C 0.000004 0.000000 -0.000325 -0.069266 0.340610 4.800178 13 C -0.000001 0.000000 0.000012 -0.002721 -0.049438 0.536255 14 C 0.000000 0.000000 0.000000 0.000530 0.006709 -0.024613 15 C 0.000000 0.000000 0.000000 0.000003 0.000421 -0.034157 16 C 0.000000 0.000000 0.000000 -0.000149 0.005527 -0.021392 17 C 0.000000 0.000000 0.000005 0.004024 -0.045440 0.540921 18 H 0.000000 0.000000 0.000004 0.000128 -0.006728 -0.043122 19 H 0.000000 0.000000 0.000000 0.000001 -0.000153 0.002960 20 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000588 21 H 0.000000 0.000000 0.000000 0.000001 -0.000166 0.002950 22 H 0.000000 0.000000 0.000002 0.014893 -0.012362 -0.034023 23 H -0.000684 0.000027 0.004812 -0.067365 0.352358 -0.072425 24 H 0.000193 0.000018 -0.000145 -0.001099 0.000407 -0.000068 25 H 0.005198 -0.000168 0.000018 -0.000106 0.000001 0.000000 26 H 0.002150 0.000050 0.000003 0.000000 0.000000 0.000000 27 H -0.002545 0.005090 -0.000006 0.000000 0.000000 0.000000 28 H -0.001084 0.000238 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000004 0.000000 5 C 0.000377 -0.000006 0.000000 0.000002 -0.000171 0.000002 6 C 0.000032 0.000000 0.000000 0.000000 -0.000019 -0.000004 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 0.000005 0.000004 10 N -0.002721 0.000530 0.000003 -0.000149 0.004024 0.000128 11 C -0.049438 0.006709 0.000421 0.005527 -0.045440 -0.006728 12 C 0.536255 -0.024613 -0.034157 -0.021392 0.540921 -0.043122 13 C 4.961112 0.525138 -0.041173 -0.041315 -0.060701 0.005333 14 C 0.525138 4.896403 0.548115 -0.031273 -0.045871 0.000239 15 C -0.041173 0.548115 4.864864 0.560257 -0.041907 0.004138 16 C -0.041315 -0.031273 0.560257 4.871831 0.531168 -0.039102 17 C -0.060701 -0.045871 -0.041907 0.531168 4.982821 0.363314 18 H 0.005333 0.000239 0.004138 -0.039102 0.363314 0.549256 19 H 0.000729 0.003921 -0.038486 0.368143 -0.035651 -0.004296 20 H 0.003945 -0.038929 0.369396 -0.038831 0.004244 -0.000151 21 H -0.035415 0.368757 -0.039478 0.003967 0.000765 0.000016 22 H 0.363423 -0.041263 0.003816 0.000190 0.005668 -0.000128 23 H 0.007762 -0.000083 -0.000019 0.000200 -0.003898 0.007034 24 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000145 2 C 0.000000 0.000000 0.000000 0.000000 -0.000017 0.003543 3 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.037339 4 C 0.000000 0.000000 0.000000 -0.000030 0.000924 0.357472 5 C 0.000000 0.000000 0.000000 -0.000025 -0.009749 -0.036451 6 C 0.000000 0.000000 0.000000 0.000026 0.011921 0.006566 7 C 0.000000 0.000000 0.000000 0.000000 -0.000684 0.000193 8 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000018 9 H 0.000000 0.000000 0.000000 0.000002 0.004812 -0.000145 10 N 0.000001 0.000000 0.000001 0.014893 -0.067365 -0.001099 11 C -0.000153 0.000006 -0.000166 -0.012362 0.352358 0.000407 12 C 0.002960 0.000588 0.002950 -0.034023 -0.072425 -0.000068 13 C 0.000729 0.003945 -0.035415 0.363423 0.007762 0.000007 14 C 0.003921 -0.038929 0.368757 -0.041263 -0.000083 0.000000 15 C -0.038486 0.369396 -0.039478 0.003816 -0.000019 0.000000 16 C 0.368143 -0.038831 0.003967 0.000190 0.000200 0.000000 17 C -0.035651 0.004244 0.000765 0.005668 -0.003898 0.000000 18 H -0.004296 -0.000151 0.000016 -0.000128 0.007034 0.000000 19 H 0.539841 -0.004464 -0.000150 0.000015 0.000000 0.000000 20 H -0.004464 0.541285 -0.004466 -0.000130 0.000000 0.000000 21 H -0.000150 -0.004466 0.538177 -0.003824 0.000002 0.000000 22 H 0.000015 -0.000130 -0.003824 0.507784 0.000382 0.000065 23 H 0.000000 0.000000 0.000002 0.000382 0.622992 0.000122 24 H 0.000000 0.000000 0.000000 0.000065 0.000122 0.541021 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004658 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 25 26 27 28 1 C -0.006564 0.374996 0.375998 0.371661 2 C -0.044951 -0.031249 -0.033246 -0.028606 3 C 0.365461 -0.003173 0.003440 -0.002496 4 C -0.035472 0.000140 -0.000137 -0.000111 5 C 0.003194 0.000000 -0.000001 0.000049 6 C 0.000488 -0.000136 0.000246 -0.000209 7 C 0.005198 0.002150 -0.002545 -0.001084 8 H -0.000168 0.000050 0.005090 0.000238 9 H 0.000018 0.000003 -0.000006 0.000002 10 N -0.000106 0.000000 0.000000 0.000000 11 C 0.000001 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H -0.004658 -0.000001 0.000002 -0.000001 25 H 0.557301 0.002992 0.000025 0.000792 26 H 0.002992 0.534395 -0.025128 -0.029281 27 H 0.000025 -0.025128 0.533188 -0.026716 28 H 0.000792 -0.029281 -0.026716 0.533084 Mulliken charges: 1 1 C -0.545971 2 C 0.121466 3 C -0.207992 4 C -0.165084 5 C 0.223826 6 C -0.173025 7 C -0.214346 8 H 0.155356 9 H 0.161601 10 N -0.471359 11 C 0.049094 12 C 0.068958 13 C -0.173368 14 C -0.167775 15 C -0.155791 16 C -0.169222 17 C -0.199276 18 H 0.164069 19 H 0.167591 20 H 0.167506 21 H 0.168864 22 H 0.195521 23 H 0.145711 24 H 0.170488 25 H 0.156449 26 H 0.174239 27 H 0.169790 28 H 0.182679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019263 2 C 0.121466 3 C -0.051543 4 C 0.005405 5 C 0.223826 6 C -0.011424 7 C -0.058990 10 N -0.471359 11 C 0.194804 12 C 0.068958 13 C 0.022152 14 C 0.001089 15 C 0.011715 16 C -0.001631 17 C -0.035207 APT charges: 1 1 C 0.067593 2 C 0.047442 3 C -0.035311 4 C -0.086036 5 C 0.351920 6 C -0.100899 7 C -0.063038 8 H 0.014238 9 H 0.039308 10 N -0.634290 11 C 0.563721 12 C -0.124242 13 C -0.063939 14 C -0.041865 15 C -0.032851 16 C -0.047444 17 C -0.031102 18 H 0.040234 19 H 0.024518 20 H 0.029316 21 H 0.024317 22 H 0.079903 23 H -0.018684 24 H 0.052833 25 H 0.016451 26 H -0.022560 27 H -0.012713 28 H -0.036820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004500 2 C 0.047442 3 C -0.018861 4 C -0.033203 5 C 0.351920 6 C -0.061591 7 C -0.048801 10 N -0.634290 11 C 0.545037 12 C -0.124242 13 C 0.015964 14 C -0.017548 15 C -0.003535 16 C -0.022926 17 C 0.009132 Electronic spatial extent (au): = 5135.2572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2822 Y= -1.1494 Z= -0.3614 Tot= 1.2375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.6357 YY= -80.7694 ZZ= -91.3921 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2967 YY= 0.1630 ZZ= -10.4597 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0683 YYY= -0.3518 ZZZ= -0.0779 XYY= 4.3924 XXY= 1.8246 XXZ= -1.8429 XZZ= -5.8173 YZZ= 0.0737 YYZ= -0.9588 XYZ= 16.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5709.6414 YYYY= -536.1608 ZZZZ= -177.9275 XXXY= -0.0044 XXXZ= 14.7158 YYYX= 2.1462 YYYZ= -0.0083 ZZZX= 3.0426 ZZZY= -0.4420 XXYY= -1076.2482 XXZZ= -1149.4817 YYZZ= -121.7462 XXYZ= 17.2614 YYXZ= 0.2998 ZZXY= -1.9036 N-N= 8.357321053906D+02 E-N=-3.051612265813D+03 KE= 5.906131571903D+02 Exact polarizability: 274.796 -3.336 139.000 1.679 1.075 68.759 Approx polarizability: 280.692 -7.574 200.254 2.339 1.905 94.445 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -11.3858 -4.5192 -0.0009 -0.0004 -0.0004 2.6344 Low frequencies --- 40.3537 49.2345 62.9418 Diagonal vibrational polarizability: 11.9657949 5.0105313 20.2218764 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 40.0092 49.1843 62.8305 Red. masses -- 3.7097 4.5770 4.3521 Frc consts -- 0.0035 0.0065 0.0101 IR Inten -- 0.1833 0.6547 0.3361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 -0.03 0.06 0.27 -0.04 0.21 0.03 2 6 -0.01 0.02 -0.02 -0.02 0.02 0.10 -0.02 0.08 0.00 3 6 0.00 0.07 0.15 -0.04 0.02 0.06 0.06 0.02 -0.05 4 6 0.01 0.04 0.17 -0.03 -0.01 -0.07 0.08 -0.08 -0.06 5 6 0.00 -0.03 0.03 0.00 -0.03 -0.16 0.01 -0.12 -0.01 6 6 -0.02 -0.09 -0.13 0.03 -0.04 -0.16 -0.08 -0.07 0.01 7 6 -0.02 -0.06 -0.15 0.02 -0.01 -0.03 -0.10 0.03 0.02 8 1 -0.03 -0.10 -0.27 0.04 -0.02 -0.01 -0.17 0.07 0.05 9 1 -0.03 -0.15 -0.23 0.05 -0.06 -0.23 -0.14 -0.11 0.03 10 7 0.00 -0.04 0.04 0.00 -0.02 -0.20 0.01 -0.17 0.01 11 6 0.01 -0.03 0.03 0.02 -0.02 -0.18 0.03 -0.18 0.08 12 6 0.01 -0.01 0.01 0.01 0.00 -0.09 0.02 -0.09 0.06 13 6 0.00 0.06 -0.16 -0.03 0.00 -0.04 -0.07 -0.05 0.07 14 6 -0.01 0.08 -0.19 -0.04 0.00 0.11 -0.08 0.08 0.01 15 6 0.00 0.03 -0.04 0.00 0.00 0.20 0.00 0.17 -0.08 16 6 0.02 -0.03 0.14 0.05 0.00 0.14 0.09 0.13 -0.08 17 6 0.02 -0.05 0.16 0.05 0.00 -0.01 0.10 0.00 -0.01 18 1 0.02 -0.10 0.29 0.09 0.00 -0.05 0.18 -0.03 -0.02 19 1 0.02 -0.07 0.26 0.08 0.00 0.21 0.16 0.21 -0.14 20 1 0.00 0.05 -0.06 0.00 0.00 0.32 -0.01 0.28 -0.14 21 1 -0.01 0.13 -0.33 -0.08 0.00 0.15 -0.16 0.11 0.01 22 1 -0.01 0.09 -0.28 -0.06 0.00 -0.10 -0.14 -0.12 0.12 23 1 0.02 -0.04 0.03 0.04 -0.02 -0.18 0.06 -0.21 0.13 24 1 0.02 0.08 0.30 -0.05 0.00 -0.07 0.15 -0.12 -0.08 25 1 0.01 0.14 0.26 -0.06 0.04 0.15 0.12 0.06 -0.08 26 1 0.01 0.08 -0.05 -0.12 0.03 0.30 -0.03 0.25 0.04 27 1 -0.03 0.04 -0.09 -0.05 0.07 0.35 -0.13 0.23 0.04 28 1 -0.02 0.03 -0.04 0.08 0.11 0.30 0.02 0.25 0.04 4 5 6 A A A Frequencies -- 104.8185 124.1176 164.6501 Red. masses -- 1.0336 4.2550 4.4038 Frc consts -- 0.0067 0.0386 0.0703 IR Inten -- 0.4121 0.7587 3.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.03 0.01 -0.15 -0.07 0.15 0.11 2 6 0.00 0.00 -0.01 0.02 0.02 0.02 -0.04 -0.03 -0.06 3 6 0.00 -0.01 -0.02 0.06 0.01 0.02 0.02 -0.09 -0.14 4 6 0.00 0.00 -0.02 0.06 -0.01 0.08 0.02 -0.12 -0.06 5 6 0.00 0.00 -0.01 0.02 -0.03 0.12 -0.03 -0.09 0.07 6 6 0.00 0.01 0.00 -0.02 0.01 0.17 -0.07 -0.11 -0.01 7 6 0.00 0.00 0.00 -0.02 0.04 0.13 -0.08 -0.07 -0.06 8 1 0.00 0.00 0.00 -0.06 0.06 0.14 -0.12 -0.05 -0.05 9 1 0.00 0.01 0.01 -0.04 0.01 0.20 -0.10 -0.13 0.00 10 7 0.00 0.01 0.00 0.02 -0.08 0.07 -0.04 -0.03 0.24 11 6 0.00 0.00 0.01 -0.01 -0.03 -0.19 0.02 0.12 -0.03 12 6 0.00 0.00 0.01 -0.01 -0.01 -0.21 0.03 0.14 -0.04 13 6 0.00 0.00 0.00 -0.08 0.01 -0.17 0.11 0.11 -0.06 14 6 0.00 0.00 -0.01 -0.09 0.02 0.01 0.12 0.00 -0.02 15 6 0.00 0.00 -0.01 -0.04 0.02 0.16 0.06 -0.07 0.04 16 6 0.00 0.00 0.01 0.03 0.01 0.08 -0.02 -0.03 0.02 17 6 0.00 0.00 0.01 0.04 0.00 -0.12 -0.03 0.09 -0.04 18 1 0.00 -0.01 0.02 0.09 -0.01 -0.17 -0.09 0.12 -0.05 19 1 0.00 -0.01 0.01 0.08 0.02 0.18 -0.08 -0.08 0.05 20 1 0.00 0.00 -0.01 -0.04 0.01 0.33 0.07 -0.16 0.10 21 1 0.01 0.00 -0.02 -0.15 0.03 0.06 0.19 -0.03 -0.02 22 1 0.00 0.01 0.00 -0.13 -0.01 -0.25 0.17 0.17 -0.08 23 1 0.00 0.00 0.02 -0.05 0.03 -0.34 0.07 0.19 -0.29 24 1 0.00 -0.01 -0.03 0.09 -0.03 0.07 0.05 -0.13 -0.05 25 1 0.00 -0.01 -0.03 0.09 0.00 -0.04 0.06 -0.08 -0.19 26 1 -0.10 0.50 0.28 0.13 0.14 -0.15 -0.13 0.15 0.14 27 1 0.02 -0.05 -0.53 0.03 0.00 -0.33 -0.21 0.19 0.20 28 1 0.07 -0.47 0.37 -0.07 -0.11 -0.14 0.10 0.26 0.14 7 8 9 A A A Frequencies -- 202.1541 276.1079 293.5835 Red. masses -- 4.8141 3.0568 3.8487 Frc consts -- 0.1159 0.1373 0.1954 IR Inten -- 0.7589 8.1344 2.0761 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.15 0.05 0.09 -0.01 0.06 0.13 -0.12 2 6 0.14 -0.03 -0.08 0.06 -0.03 -0.02 0.07 -0.02 0.13 3 6 0.11 -0.02 -0.12 0.05 -0.02 0.01 0.06 -0.04 0.09 4 6 0.09 0.04 -0.04 0.04 -0.03 0.03 0.05 -0.08 -0.03 5 6 0.06 0.06 0.05 0.02 -0.04 0.02 0.02 -0.10 -0.09 6 6 0.12 0.01 -0.04 0.04 -0.05 0.02 0.06 -0.10 -0.02 7 6 0.14 -0.04 -0.11 0.04 -0.06 -0.02 0.04 -0.05 0.13 8 1 0.14 -0.05 -0.14 0.02 -0.06 -0.04 0.02 -0.03 0.17 9 1 0.15 0.04 -0.03 0.02 -0.05 0.04 0.09 -0.09 -0.06 10 7 0.04 0.03 0.18 -0.01 0.04 -0.14 -0.02 -0.01 -0.09 11 6 -0.07 0.01 -0.03 0.00 -0.06 0.22 0.01 0.07 -0.16 12 6 -0.09 -0.07 0.01 -0.03 0.07 -0.03 -0.03 0.09 0.05 13 6 -0.17 -0.05 0.01 -0.03 0.09 -0.10 -0.01 0.06 0.13 14 6 -0.18 0.02 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 15 6 -0.16 0.04 -0.03 -0.06 -0.06 0.11 -0.07 -0.01 -0.11 16 6 -0.10 0.00 0.01 -0.08 0.00 -0.05 -0.12 -0.03 0.03 17 6 -0.09 -0.06 0.02 -0.08 0.06 -0.10 -0.11 0.03 0.11 18 1 -0.07 -0.07 0.03 -0.12 0.09 -0.12 -0.19 0.05 0.15 19 1 -0.06 0.03 0.03 -0.10 0.00 -0.06 -0.16 -0.06 0.02 20 1 -0.16 0.09 -0.06 -0.06 -0.15 0.27 -0.06 -0.01 -0.25 21 1 -0.21 0.04 -0.05 0.01 -0.03 0.06 0.07 -0.01 -0.02 22 1 -0.22 -0.09 0.00 -0.01 0.11 -0.14 0.02 0.07 0.18 23 1 -0.17 0.13 -0.26 0.03 -0.23 0.70 0.07 0.10 -0.31 24 1 0.09 0.04 -0.02 0.08 -0.05 0.04 0.07 -0.09 -0.05 25 1 0.09 -0.05 -0.14 0.05 -0.02 0.04 0.04 -0.05 0.11 26 1 -0.01 -0.03 0.19 0.09 0.13 -0.01 0.31 0.26 -0.18 27 1 0.10 0.05 0.29 -0.05 0.11 -0.02 -0.09 0.16 -0.27 28 1 0.31 0.12 0.19 0.11 0.13 -0.01 -0.05 0.13 -0.18 10 11 12 A A A Frequencies -- 341.3257 383.6017 417.5369 Red. masses -- 3.3192 3.9360 2.9559 Frc consts -- 0.2278 0.3412 0.3036 IR Inten -- 1.9932 4.5210 0.1077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 -0.03 -0.04 0.07 -0.08 0.00 0.00 0.00 2 6 -0.01 -0.17 -0.08 -0.03 -0.02 0.22 0.00 0.00 0.00 3 6 -0.05 -0.14 -0.01 -0.05 -0.06 0.10 0.00 0.01 0.02 4 6 -0.09 0.03 0.10 -0.04 -0.02 -0.18 0.00 -0.01 -0.01 5 6 -0.01 0.08 0.07 0.02 0.07 -0.09 0.00 0.00 0.00 6 6 0.03 0.06 0.08 0.06 0.03 -0.15 0.00 0.01 0.02 7 6 0.04 -0.12 -0.02 0.05 -0.04 0.04 0.00 -0.01 -0.02 8 1 0.12 -0.15 0.00 0.16 -0.10 0.02 0.00 -0.01 -0.03 9 1 0.07 0.12 0.13 0.12 0.04 -0.23 0.00 0.02 0.04 10 7 0.01 0.10 -0.09 0.03 0.06 0.20 0.00 0.00 -0.02 11 6 -0.02 0.04 -0.05 -0.01 0.03 0.13 0.00 -0.01 0.02 12 6 0.01 -0.06 -0.04 0.01 -0.09 0.04 0.00 0.00 0.01 13 6 0.01 -0.08 0.02 -0.02 -0.04 -0.08 0.00 -0.06 0.19 14 6 0.00 -0.02 0.01 -0.03 0.01 -0.04 0.00 0.07 -0.21 15 6 0.04 0.04 -0.03 0.00 -0.01 0.09 0.00 -0.01 0.02 16 6 0.07 0.01 0.02 0.04 0.02 -0.04 0.00 -0.06 0.18 17 6 0.06 -0.05 0.02 0.04 -0.04 -0.07 0.00 0.07 -0.21 18 1 0.12 -0.08 0.04 0.08 -0.03 -0.13 0.00 0.16 -0.46 19 1 0.09 0.02 0.04 0.08 0.06 -0.08 -0.01 -0.14 0.39 20 1 0.04 0.09 -0.08 0.00 -0.01 0.20 0.00 -0.02 0.05 21 1 -0.05 0.00 0.03 -0.07 0.04 -0.08 0.01 0.15 -0.43 22 1 -0.01 -0.10 0.04 -0.05 -0.04 -0.17 0.00 -0.14 0.42 23 1 -0.09 0.03 0.05 -0.10 0.11 -0.02 0.00 -0.02 0.04 24 1 -0.19 0.08 0.12 -0.14 -0.03 -0.34 0.00 -0.01 -0.03 25 1 -0.11 -0.19 -0.01 -0.12 -0.11 0.09 -0.01 0.01 0.04 26 1 0.03 0.36 0.00 0.26 0.17 -0.18 0.00 0.00 0.00 27 1 -0.43 0.28 -0.02 -0.16 0.08 -0.25 0.00 0.00 0.00 28 1 0.16 0.36 0.00 -0.24 0.05 -0.19 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 425.4244 473.0019 501.5202 Red. masses -- 3.0815 3.6570 5.8684 Frc consts -- 0.3286 0.4821 0.8697 IR Inten -- 1.3480 4.9744 3.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.28 0.03 0.01 2 6 0.00 0.00 -0.01 -0.07 0.09 0.10 0.17 0.07 0.08 3 6 -0.02 0.08 0.19 0.04 -0.01 -0.03 -0.03 0.09 -0.05 4 6 0.03 -0.09 -0.19 0.06 -0.13 0.00 -0.06 0.06 -0.07 5 6 0.00 -0.01 0.01 0.06 -0.04 0.14 -0.22 -0.02 0.04 6 6 -0.02 0.08 0.21 0.00 -0.09 -0.04 -0.04 -0.11 0.01 7 6 0.01 -0.08 -0.20 -0.04 0.03 -0.04 0.00 -0.09 0.02 8 1 0.03 -0.17 -0.41 -0.06 -0.01 -0.17 -0.14 -0.07 -0.10 9 1 -0.05 0.17 0.43 -0.10 -0.25 -0.16 0.07 -0.07 -0.09 10 7 0.00 -0.01 0.00 0.05 0.20 -0.04 -0.25 0.02 0.00 11 6 0.00 0.00 -0.03 0.02 0.13 0.05 -0.21 0.03 0.04 12 6 0.00 0.01 -0.02 0.02 0.01 -0.19 -0.11 -0.02 -0.09 13 6 0.00 0.01 0.00 -0.02 -0.06 0.02 0.05 -0.11 -0.03 14 6 0.00 -0.01 0.03 -0.04 -0.02 0.07 0.07 -0.07 0.01 15 6 0.00 0.00 -0.02 -0.03 0.06 -0.11 0.18 0.05 -0.04 16 6 0.00 0.00 0.00 0.01 -0.03 0.08 0.08 0.06 0.06 17 6 0.00 0.00 0.03 0.02 -0.07 -0.01 0.05 0.04 0.01 18 1 -0.01 -0.01 0.06 0.04 -0.13 0.12 0.19 -0.04 0.05 19 1 -0.01 0.00 -0.01 0.06 -0.06 0.25 0.02 -0.01 0.12 20 1 0.00 0.01 -0.04 -0.03 0.11 -0.18 0.18 0.07 -0.06 21 1 0.01 -0.02 0.06 -0.07 -0.06 0.23 -0.05 -0.05 0.10 22 1 0.01 0.01 0.00 -0.07 -0.16 0.18 0.13 -0.07 0.07 23 1 0.00 0.01 -0.04 -0.09 0.06 0.38 -0.22 -0.01 0.14 24 1 0.05 -0.17 -0.39 0.12 -0.20 -0.12 0.10 -0.03 -0.10 25 1 -0.03 0.18 0.41 0.16 0.01 -0.19 -0.14 -0.03 -0.10 26 1 -0.03 0.00 0.01 -0.03 -0.09 -0.04 0.34 0.02 -0.02 27 1 0.00 0.00 0.02 0.06 -0.07 -0.04 0.31 0.02 -0.03 28 1 0.02 0.00 0.01 -0.23 -0.11 -0.04 0.19 0.00 -0.03 16 17 18 A A A Frequencies -- 526.7381 554.0369 630.4641 Red. masses -- 3.8702 2.8739 6.4146 Frc consts -- 0.6327 0.5197 1.5023 IR Inten -- 2.1149 13.0066 0.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.04 -0.01 0.00 2 6 0.01 0.03 -0.08 -0.03 0.07 0.16 -0.02 -0.01 0.00 3 6 0.02 0.05 0.02 0.02 -0.04 -0.08 0.05 -0.03 0.02 4 6 0.02 -0.11 0.04 0.01 0.01 0.02 0.05 0.02 0.00 5 6 0.01 -0.13 -0.04 0.00 0.08 0.21 0.02 0.01 -0.01 6 6 0.00 -0.11 0.06 0.00 0.01 0.03 -0.01 0.03 -0.01 7 6 -0.04 0.03 0.02 0.01 -0.04 -0.09 0.00 -0.01 0.00 8 1 -0.15 0.11 0.10 0.05 -0.18 -0.43 0.03 -0.02 0.02 9 1 -0.09 -0.12 0.19 0.02 -0.13 -0.25 -0.01 0.03 -0.01 10 7 -0.04 0.20 -0.06 0.01 -0.03 -0.11 0.01 -0.03 -0.01 11 6 -0.03 0.19 -0.05 -0.02 -0.05 -0.10 -0.04 -0.05 -0.02 12 6 0.00 -0.13 0.19 -0.02 -0.02 0.13 -0.03 -0.12 -0.04 13 6 0.00 -0.07 -0.02 0.00 0.02 0.03 0.26 -0.18 -0.06 14 6 -0.02 0.03 -0.09 0.02 0.01 -0.06 0.23 0.22 0.08 15 6 0.01 -0.02 0.14 0.02 -0.04 0.08 0.03 0.13 0.04 16 6 0.03 0.05 -0.10 -0.01 0.03 -0.06 -0.29 0.23 0.08 17 6 0.02 -0.07 0.00 -0.01 0.03 0.04 -0.22 -0.17 -0.06 18 1 0.08 -0.02 -0.19 -0.01 0.08 -0.07 -0.05 -0.24 -0.09 19 1 0.07 0.15 -0.32 -0.04 0.06 -0.22 -0.20 0.29 0.10 20 1 0.01 -0.02 0.21 0.02 -0.05 0.10 0.08 -0.27 -0.09 21 1 -0.07 0.13 -0.31 0.03 0.06 -0.21 0.05 0.30 0.11 22 1 -0.03 -0.02 -0.24 0.04 0.09 -0.09 0.18 -0.24 -0.08 23 1 -0.14 0.27 -0.15 0.02 -0.06 -0.11 -0.07 -0.05 -0.02 24 1 0.12 -0.10 0.19 0.03 -0.11 -0.29 0.02 0.02 -0.01 25 1 0.07 0.16 0.14 0.07 -0.17 -0.43 0.06 -0.02 0.01 26 1 -0.08 -0.04 0.03 0.10 -0.02 -0.05 -0.04 -0.01 0.00 27 1 0.07 -0.02 0.04 0.04 -0.02 -0.05 -0.04 -0.01 0.00 28 1 0.07 -0.02 0.04 -0.19 -0.05 -0.06 -0.04 -0.01 0.00 19 20 21 A A A Frequencies -- 637.7488 655.9832 711.9113 Red. masses -- 5.3434 6.8393 2.0502 Frc consts -- 1.2805 1.7340 0.6122 IR Inten -- 7.2538 0.1747 23.9087 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 0.01 0.02 -0.05 0.02 -0.01 0.00 0.00 2 6 0.07 0.03 0.05 0.02 -0.09 0.03 0.00 0.01 0.03 3 6 -0.12 0.05 -0.06 0.30 -0.13 0.10 0.01 -0.01 -0.02 4 6 -0.13 0.06 0.00 0.26 0.21 -0.06 0.01 0.01 0.02 5 6 -0.11 0.00 0.02 -0.02 0.08 -0.05 0.00 -0.01 -0.03 6 6 -0.08 -0.02 0.05 -0.31 0.12 -0.08 0.00 0.01 0.02 7 6 -0.06 -0.08 -0.01 -0.27 -0.24 0.07 0.00 -0.01 -0.02 8 1 -0.15 -0.10 -0.18 -0.20 -0.26 0.11 0.00 -0.02 -0.04 9 1 -0.01 -0.04 -0.08 -0.22 0.19 -0.09 0.00 0.02 0.05 10 7 -0.02 -0.05 -0.01 -0.01 0.08 -0.04 -0.01 0.01 -0.01 11 6 0.19 0.10 0.02 0.00 0.08 -0.01 0.00 0.01 0.01 12 6 0.24 -0.02 0.00 0.01 0.00 0.01 0.00 -0.04 0.12 13 6 0.05 0.07 0.03 -0.02 0.00 0.01 0.00 0.03 -0.09 14 6 0.00 0.18 0.06 -0.03 -0.01 -0.02 0.00 -0.05 0.14 15 6 -0.24 0.00 0.01 -0.01 -0.01 0.01 0.00 0.03 -0.08 16 6 -0.01 -0.12 -0.05 0.03 -0.02 -0.02 0.00 -0.05 0.15 17 6 0.03 -0.22 -0.07 0.03 -0.01 0.01 0.00 0.03 -0.09 18 1 -0.11 -0.17 -0.06 0.01 0.00 0.00 0.01 0.17 -0.50 19 1 0.23 0.05 -0.01 0.04 0.00 -0.05 0.01 0.04 -0.11 20 1 -0.23 -0.04 -0.01 -0.02 0.03 0.03 0.00 0.19 -0.54 21 1 0.15 0.12 0.02 -0.01 -0.01 -0.05 0.00 0.04 -0.11 22 1 -0.18 -0.09 -0.03 -0.03 0.00 0.00 0.00 0.16 -0.47 23 1 0.31 0.06 0.00 -0.03 0.06 0.07 0.00 0.02 -0.03 24 1 -0.10 0.02 -0.08 0.17 0.24 -0.07 0.01 0.02 0.05 25 1 -0.22 -0.08 -0.17 0.22 -0.19 0.12 0.02 -0.02 -0.04 26 1 0.22 0.03 -0.01 -0.06 -0.11 0.03 0.02 -0.01 -0.01 27 1 0.17 0.03 -0.01 0.11 -0.07 0.06 0.01 0.00 -0.01 28 1 0.15 0.03 -0.01 0.02 -0.09 0.04 -0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 731.0163 783.1336 784.6545 Red. masses -- 2.9455 1.9917 3.1605 Frc consts -- 0.9274 0.7197 1.1465 IR Inten -- 6.6986 21.4864 6.9065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.09 -0.01 0.00 0.19 0.02 0.01 2 6 -0.02 0.07 0.18 0.00 0.00 0.00 -0.01 0.02 0.04 3 6 0.04 -0.05 -0.14 0.04 0.02 -0.01 -0.08 -0.06 -0.02 4 6 0.01 0.05 0.10 0.04 0.05 -0.03 -0.09 -0.10 0.05 5 6 0.01 -0.09 -0.22 -0.04 0.00 0.00 0.09 -0.01 -0.05 6 6 0.02 0.04 0.11 0.06 -0.03 0.00 -0.11 0.07 -0.03 7 6 0.04 -0.06 -0.14 0.06 -0.01 0.00 -0.10 0.01 -0.05 8 1 0.05 -0.07 -0.14 0.07 0.01 0.07 -0.12 0.04 0.00 9 1 0.00 0.22 0.45 0.12 0.05 0.06 -0.26 0.04 0.14 10 7 -0.04 0.00 0.02 -0.08 -0.03 0.02 0.16 0.04 0.03 11 6 0.00 0.03 0.03 -0.03 0.01 0.02 0.05 -0.04 -0.01 12 6 0.00 0.00 -0.02 0.01 0.05 -0.15 -0.03 0.04 -0.11 13 6 0.00 -0.01 0.00 0.01 -0.01 0.08 -0.02 -0.05 0.04 14 6 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.02 -0.06 -0.02 15 6 0.01 0.00 0.00 -0.03 -0.04 0.10 0.05 -0.03 0.08 16 6 0.00 0.01 -0.02 0.02 -0.03 0.00 -0.05 0.06 0.02 17 6 0.00 0.00 0.00 0.02 -0.05 0.07 -0.04 0.04 0.08 18 1 0.01 -0.06 0.15 0.01 0.03 -0.15 -0.01 0.09 -0.09 19 1 0.00 -0.05 0.13 0.07 0.18 -0.50 -0.13 0.14 -0.38 20 1 0.00 -0.05 0.18 -0.02 0.16 -0.44 0.06 0.10 -0.34 21 1 -0.02 -0.05 0.12 0.05 0.18 -0.47 -0.08 0.09 -0.37 22 1 0.00 -0.06 0.13 -0.01 0.03 -0.09 0.03 0.02 -0.07 23 1 -0.01 0.06 -0.06 0.01 -0.05 0.17 -0.01 -0.06 0.12 24 1 0.01 0.18 0.47 0.10 0.06 0.06 -0.24 0.00 0.13 25 1 0.05 -0.04 -0.14 0.02 0.05 0.05 -0.09 -0.05 0.03 26 1 0.14 -0.02 -0.07 -0.08 -0.01 -0.01 0.25 0.03 -0.01 27 1 0.04 -0.02 -0.09 -0.10 -0.01 -0.02 0.21 0.02 -0.01 28 1 -0.32 -0.07 -0.08 -0.13 -0.02 -0.01 0.14 0.02 -0.01 25 26 27 A A A Frequencies -- 845.7619 863.9301 867.6237 Red. masses -- 1.6995 1.6121 2.4958 Frc consts -- 0.7163 0.7089 1.1069 IR Inten -- 36.5427 7.3868 1.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.03 0.00 -0.01 -0.06 -0.01 0.00 2 6 0.00 0.01 0.03 -0.02 0.00 -0.02 0.03 0.00 0.00 3 6 0.00 -0.03 -0.03 0.02 -0.02 0.11 -0.06 0.13 0.00 4 6 0.00 -0.04 -0.04 0.00 -0.02 0.12 -0.01 0.13 0.00 5 6 0.00 0.05 0.11 0.01 -0.02 -0.06 -0.01 0.01 0.03 6 6 0.00 -0.03 -0.10 -0.01 0.03 -0.05 0.03 -0.13 -0.02 7 6 0.00 -0.02 -0.08 0.01 0.05 -0.05 -0.02 -0.14 -0.01 8 1 -0.06 0.24 0.53 0.04 0.11 0.13 -0.17 0.10 0.45 9 1 -0.11 0.23 0.52 -0.08 0.15 0.26 0.05 0.14 0.47 10 7 0.00 0.01 -0.02 -0.06 0.00 0.01 0.08 0.00 0.00 11 6 -0.07 -0.05 -0.04 -0.05 0.00 0.02 0.12 0.03 0.00 12 6 -0.01 -0.01 0.03 -0.01 0.00 -0.01 0.03 0.00 0.01 13 6 0.02 0.05 0.01 0.01 0.02 0.01 -0.02 -0.05 -0.02 14 6 0.03 0.06 0.02 0.02 0.03 0.01 -0.05 -0.08 -0.03 15 6 -0.04 0.00 -0.02 -0.02 0.00 0.01 0.05 0.01 0.00 16 6 0.03 -0.04 -0.02 0.03 -0.03 -0.01 -0.06 0.07 0.03 17 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 0.03 0.02 18 1 0.00 0.00 -0.02 0.01 -0.03 0.03 -0.02 0.05 -0.02 19 1 0.08 -0.03 0.04 0.06 0.00 -0.01 -0.14 0.02 0.00 20 1 -0.04 -0.04 0.05 -0.02 0.01 -0.03 0.05 0.01 0.02 21 1 0.12 0.01 0.06 0.06 0.03 -0.03 -0.15 -0.05 0.01 22 1 0.01 0.05 0.00 0.01 0.02 0.01 -0.02 -0.06 -0.01 23 1 -0.14 -0.06 0.03 -0.08 0.03 -0.04 0.18 0.00 0.03 24 1 -0.04 0.06 0.19 0.00 -0.26 -0.55 0.10 -0.04 -0.37 25 1 -0.03 0.11 0.29 0.15 -0.26 -0.56 -0.11 -0.07 -0.33 26 1 0.14 -0.01 -0.05 -0.02 0.02 0.02 -0.05 -0.02 -0.01 27 1 0.08 -0.01 -0.08 0.01 0.01 0.04 -0.07 -0.01 -0.02 28 1 -0.14 -0.04 -0.05 0.12 0.03 0.02 -0.10 -0.01 -0.02 28 29 30 A A A Frequencies -- 880.3289 911.1433 952.0087 Red. masses -- 1.2513 4.1074 1.3507 Frc consts -- 0.5714 2.0090 0.7212 IR Inten -- 0.0092 19.7524 1.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.13 -0.02 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.05 -0.03 -0.11 0.00 0.01 0.01 6 6 0.00 -0.01 0.00 0.01 -0.10 0.07 0.00 0.00 0.01 7 6 0.00 -0.01 0.00 -0.06 -0.13 0.10 0.00 -0.01 -0.01 8 1 -0.01 0.00 0.01 -0.15 -0.24 -0.28 -0.02 0.03 0.06 9 1 0.00 0.00 0.01 0.04 -0.15 -0.03 0.01 -0.02 -0.03 10 7 0.00 0.00 0.00 0.19 0.14 0.04 0.00 0.00 -0.02 11 6 0.00 0.00 0.01 -0.17 -0.19 -0.04 0.00 -0.01 0.03 12 6 0.00 0.00 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.04 13 6 0.00 -0.02 0.06 0.02 0.11 0.03 0.00 0.02 -0.07 14 6 0.00 -0.03 0.07 0.08 0.12 0.04 0.00 0.00 -0.02 15 6 0.00 0.00 0.01 -0.06 -0.03 0.00 0.00 -0.03 0.09 16 6 0.00 0.02 -0.06 0.06 -0.07 -0.02 0.00 -0.01 0.03 17 6 0.00 0.03 -0.08 0.03 0.01 0.00 0.00 0.03 -0.10 18 1 -0.01 -0.18 0.51 0.03 0.00 0.04 -0.02 -0.18 0.54 19 1 -0.01 -0.15 0.43 0.11 -0.03 -0.05 0.00 0.06 -0.18 20 1 0.00 0.02 -0.06 -0.05 -0.07 -0.08 0.00 0.19 -0.53 21 1 0.00 0.17 -0.49 0.25 0.06 0.02 -0.01 -0.04 0.11 22 1 0.00 0.15 -0.42 0.07 0.13 0.10 -0.01 -0.16 0.43 23 1 0.00 0.01 -0.02 -0.50 -0.05 -0.06 0.01 0.08 -0.23 24 1 0.00 0.01 0.01 0.07 0.04 -0.02 0.00 -0.01 -0.03 25 1 -0.01 0.01 0.01 -0.10 -0.04 -0.32 0.00 0.03 0.06 26 1 0.00 0.00 0.00 -0.15 -0.01 0.03 0.01 -0.01 -0.01 27 1 0.00 0.00 0.00 -0.07 0.00 0.05 0.02 0.00 -0.01 28 1 -0.01 0.00 0.00 0.06 0.00 0.03 -0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 976.2781 989.0467 1003.8867 Red. masses -- 1.3162 1.3318 1.3520 Frc consts -- 0.7391 0.7676 0.8028 IR Inten -- 1.8191 0.6008 0.1617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 0.04 0.10 0.00 0.00 0.00 4 6 0.00 0.01 0.03 0.02 -0.05 -0.10 0.00 0.00 0.00 5 6 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.04 0.10 -0.01 0.03 0.02 0.00 0.00 0.00 7 6 0.01 -0.05 -0.09 0.01 -0.01 -0.05 0.00 0.00 0.00 8 1 -0.07 0.26 0.60 0.00 0.10 0.22 0.00 0.00 0.00 9 1 0.07 -0.27 -0.58 0.00 -0.05 -0.15 0.00 0.00 0.00 10 7 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.09 14 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.06 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.07 18 1 0.01 0.02 -0.05 0.00 -0.01 0.03 0.01 0.14 -0.39 19 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.20 0.56 20 1 0.00 -0.02 0.05 0.00 0.01 -0.03 0.00 0.09 -0.26 21 1 0.02 0.01 -0.02 0.00 -0.01 0.01 0.01 0.11 -0.31 22 1 0.01 0.02 -0.03 0.00 -0.01 0.01 -0.01 -0.18 0.48 23 1 -0.03 0.02 -0.05 0.02 -0.02 0.05 0.00 -0.01 0.02 24 1 0.02 -0.09 -0.22 -0.01 0.22 0.63 0.00 0.00 0.00 25 1 -0.01 0.06 0.12 0.06 -0.25 -0.61 0.00 0.00 0.00 26 1 0.08 -0.02 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 27 1 0.04 -0.01 -0.06 -0.08 0.01 0.01 0.00 0.00 0.00 28 1 -0.13 -0.02 -0.04 0.07 0.04 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1019.2734 1021.4405 1024.4478 Red. masses -- 1.5052 4.4047 1.3592 Frc consts -- 0.9214 2.7077 0.8404 IR Inten -- 1.6107 0.2781 0.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.05 0.01 -0.07 0.03 0.01 -0.06 0.02 2 6 0.01 -0.04 0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 3 6 -0.01 0.06 -0.04 0.00 0.04 -0.02 0.00 0.03 -0.01 4 6 0.02 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 5 6 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 6 6 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 7 6 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 8 1 0.03 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.02 9 1 -0.10 -0.02 -0.01 -0.06 -0.01 -0.01 -0.04 0.01 0.03 10 7 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.01 -0.03 11 6 0.00 0.03 -0.07 -0.02 -0.01 -0.01 0.00 -0.02 0.06 12 6 -0.01 -0.01 0.03 0.03 -0.01 0.00 0.00 0.01 -0.02 13 6 0.03 -0.05 0.00 -0.17 0.28 0.09 0.02 -0.01 -0.06 14 6 0.00 0.03 -0.03 -0.01 -0.06 -0.02 0.00 -0.03 0.08 15 6 -0.04 -0.01 0.03 0.27 0.02 0.01 -0.03 0.02 -0.07 16 6 0.01 -0.01 -0.02 -0.03 0.07 0.03 0.00 -0.02 0.04 17 6 0.02 0.05 0.01 -0.10 -0.29 -0.10 0.01 0.03 0.01 18 1 0.00 0.05 0.05 0.00 -0.35 -0.10 0.00 0.00 0.09 19 1 -0.01 -0.06 0.10 0.07 0.12 0.02 0.00 0.10 -0.30 20 1 -0.04 0.07 -0.19 0.28 0.00 0.03 -0.03 -0.15 0.43 21 1 -0.02 -0.05 0.21 0.11 -0.09 -0.07 0.00 0.17 -0.49 22 1 0.02 -0.02 -0.11 -0.10 0.33 0.15 0.01 -0.14 0.30 23 1 0.00 -0.11 0.33 -0.10 0.01 0.01 0.00 0.11 -0.31 24 1 0.18 -0.09 -0.06 0.12 -0.05 -0.01 0.07 -0.02 0.03 25 1 0.01 0.12 0.04 0.02 0.08 0.01 0.03 0.06 -0.01 26 1 0.41 0.24 0.00 0.26 0.15 0.00 0.20 0.11 0.00 27 1 -0.58 0.02 -0.10 -0.37 0.01 -0.06 -0.28 0.01 -0.05 28 1 0.11 0.22 -0.11 0.06 0.14 -0.07 0.05 0.11 -0.05 37 38 39 A A A Frequencies -- 1036.8819 1040.7510 1068.8435 Red. masses -- 1.5025 2.5212 2.0600 Frc consts -- 0.9518 1.6090 1.3866 IR Inten -- 5.0699 3.9009 2.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.04 0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.02 -0.01 -0.04 0.14 -0.07 0.00 0.00 0.00 4 6 0.01 -0.02 -0.01 -0.01 -0.18 0.08 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.02 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.04 0.17 -0.08 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 -0.17 0.07 0.00 0.00 0.00 8 1 -0.03 0.00 -0.02 0.28 -0.26 0.16 0.00 0.00 0.00 9 1 -0.01 0.02 0.04 0.29 0.42 -0.12 0.00 0.00 0.01 10 7 -0.01 0.02 -0.06 -0.03 -0.02 0.00 0.00 -0.01 0.00 11 6 0.00 -0.05 0.15 0.00 0.01 0.00 0.02 0.01 0.00 12 6 0.00 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.02 0.04 0.00 0.00 0.00 -0.06 -0.04 -0.01 14 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.16 0.06 15 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.17 0.01 0.00 16 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.04 -0.15 -0.05 17 6 0.00 -0.01 0.04 0.00 0.00 0.00 -0.06 0.03 0.01 18 1 0.00 0.09 -0.22 0.00 0.00 0.01 -0.36 0.15 0.04 19 1 -0.01 -0.08 0.20 0.01 0.00 0.00 -0.28 -0.38 -0.15 20 1 -0.01 0.07 -0.19 0.00 0.01 0.01 0.19 -0.02 0.01 21 1 -0.01 -0.09 0.27 -0.01 0.00 -0.01 -0.34 0.32 0.09 22 1 0.00 0.09 -0.29 0.00 -0.01 0.01 -0.39 -0.27 -0.10 23 1 0.00 0.26 -0.72 0.04 -0.01 0.03 0.04 0.01 0.00 24 1 0.02 0.00 0.05 0.30 -0.31 0.11 -0.01 0.01 0.00 25 1 0.04 0.05 -0.02 0.19 0.32 -0.08 -0.01 0.00 0.00 26 1 0.11 0.06 0.00 -0.20 -0.07 0.01 0.00 0.00 0.00 27 1 -0.15 0.00 -0.03 0.11 0.00 0.05 0.00 0.00 0.00 28 1 0.02 0.06 -0.03 -0.01 -0.06 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1078.4252 1119.7037 1143.1987 Red. masses -- 1.5212 1.4727 1.2265 Frc consts -- 1.0424 1.0879 0.9444 IR Inten -- 10.5186 4.9964 7.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.14 0.00 0.00 0.00 0.00 0.03 -0.01 2 6 0.02 -0.05 -0.13 0.00 0.00 0.00 0.01 -0.02 0.01 3 6 -0.01 0.02 0.03 0.01 0.00 0.00 -0.07 0.00 -0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.03 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 0.02 -0.01 7 6 0.00 0.01 0.04 0.00 0.01 0.00 0.06 0.03 0.00 8 1 0.02 -0.08 -0.17 0.01 0.00 0.00 0.41 -0.09 0.08 9 1 0.01 0.03 0.00 0.02 0.02 0.00 -0.40 -0.21 0.07 10 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 -0.04 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.09 0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.06 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.09 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.45 -0.09 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.28 -0.08 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 -0.47 -0.17 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.31 -0.07 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.48 -0.25 -0.10 0.00 0.00 0.00 23 1 0.00 -0.01 0.02 -0.03 0.02 0.00 -0.02 0.03 -0.07 24 1 0.02 -0.02 0.01 0.03 -0.02 0.00 0.51 -0.15 0.07 25 1 0.02 -0.05 -0.15 0.02 0.00 0.00 -0.44 -0.26 0.07 26 1 0.48 -0.12 -0.16 0.00 0.00 0.00 -0.08 -0.05 -0.01 27 1 0.21 -0.03 -0.29 0.00 0.00 0.00 0.11 0.00 0.02 28 1 -0.67 -0.10 -0.17 0.00 0.00 0.00 -0.02 -0.05 0.03 43 44 45 A A A Frequencies -- 1189.2732 1202.1250 1204.9462 Red. masses -- 1.1185 1.1791 1.1214 Frc consts -- 0.9321 1.0039 0.9593 IR Inten -- 0.2988 4.2078 11.2642 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 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.05 0.02 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 5 6 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.01 0.01 0.00 8 1 0.01 -0.01 0.00 -0.42 0.17 -0.12 -0.09 0.03 -0.02 9 1 -0.03 -0.02 0.00 0.45 0.33 -0.08 0.08 0.06 -0.01 10 7 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 12 6 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.01 14 6 0.04 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.03 0.01 15 6 -0.01 0.07 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.03 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.04 -0.01 17 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.05 -0.02 -0.01 18 1 0.10 -0.06 -0.02 -0.13 0.06 0.02 0.51 -0.21 -0.06 19 1 -0.35 -0.25 -0.10 0.03 0.03 0.01 -0.39 -0.28 -0.11 20 1 -0.08 0.67 0.24 0.00 0.05 0.02 -0.01 0.00 0.00 21 1 0.45 -0.19 -0.06 0.05 -0.03 -0.01 -0.35 0.17 0.05 22 1 -0.13 -0.11 -0.04 -0.06 -0.05 -0.02 0.39 0.29 0.11 23 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.08 -0.01 0.00 24 1 -0.02 0.01 -0.01 0.46 -0.19 0.10 0.07 -0.02 0.02 25 1 0.01 0.01 0.00 -0.29 -0.25 0.08 -0.07 -0.05 0.02 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1243.7112 1259.7320 1293.5816 Red. masses -- 2.5508 2.7143 2.7647 Frc consts -- 2.3247 2.5378 2.7258 IR Inten -- 48.5585 0.2222 3.9861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.02 0.00 0.03 0.01 0.00 2 6 0.04 0.00 0.00 0.31 0.06 0.01 -0.07 -0.04 0.01 3 6 -0.05 0.03 -0.02 0.06 0.00 0.01 -0.05 0.05 -0.03 4 6 0.03 0.00 0.00 -0.05 -0.09 0.03 0.05 0.02 0.00 5 6 0.20 0.00 0.02 -0.01 0.01 -0.01 0.23 0.00 0.02 6 6 0.03 0.03 -0.01 -0.09 0.05 -0.03 0.09 0.03 0.00 7 6 -0.05 -0.03 0.01 0.07 0.01 0.01 -0.08 -0.04 0.01 8 1 -0.37 0.08 -0.07 -0.36 0.16 -0.12 -0.21 0.00 -0.02 9 1 0.00 0.00 -0.01 -0.29 -0.09 0.01 0.00 -0.08 -0.03 10 7 -0.06 -0.07 -0.02 -0.01 0.01 0.00 -0.12 -0.07 -0.02 11 6 0.04 0.10 0.02 -0.02 -0.02 -0.01 -0.08 0.03 0.00 12 6 -0.22 0.02 0.01 0.08 0.00 0.00 0.18 -0.01 0.00 13 6 -0.06 -0.03 -0.01 0.02 0.01 0.00 0.04 0.02 0.01 14 6 0.06 0.04 0.01 -0.02 -0.02 -0.01 -0.04 -0.04 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.06 -0.04 -0.01 -0.02 0.02 0.01 -0.04 0.04 0.01 17 6 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.05 0.00 0.00 18 1 0.25 -0.15 -0.05 -0.09 0.05 0.02 -0.24 0.14 0.04 19 1 0.35 0.16 0.06 -0.11 -0.05 -0.02 -0.25 -0.10 -0.04 20 1 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.02 -0.01 21 1 0.30 -0.05 -0.01 -0.11 0.02 0.00 -0.20 0.02 0.00 22 1 -0.08 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 23 1 0.33 0.00 0.03 -0.15 0.02 0.00 -0.67 0.19 0.13 24 1 -0.11 0.06 -0.02 -0.35 0.02 -0.04 -0.06 0.08 -0.03 25 1 -0.42 -0.24 0.05 -0.30 -0.28 0.07 -0.25 -0.09 0.01 26 1 -0.05 -0.02 0.00 -0.25 -0.07 0.03 0.04 -0.01 -0.01 27 1 -0.04 0.00 -0.01 -0.32 0.01 -0.03 0.09 0.00 0.01 28 1 -0.04 -0.02 0.00 -0.23 -0.05 -0.04 0.05 -0.01 0.02 49 50 51 A A A Frequencies -- 1330.2280 1342.6103 1350.2379 Red. masses -- 1.6480 2.2262 2.4025 Frc consts -- 1.7182 2.3644 2.5807 IR Inten -- 0.7516 10.5577 6.4474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.04 0.02 -0.01 0.03 -0.01 2 6 -0.01 0.00 0.00 -0.05 0.17 -0.08 0.03 -0.12 0.05 3 6 -0.07 -0.05 0.01 -0.05 -0.04 0.01 0.08 0.06 -0.02 4 6 0.01 -0.02 0.01 0.12 -0.05 0.03 -0.08 0.04 -0.02 5 6 0.02 0.17 -0.07 0.02 0.06 -0.03 -0.01 -0.13 0.05 6 6 0.01 -0.02 0.01 -0.08 -0.08 0.03 0.06 0.07 -0.02 7 6 0.06 -0.05 0.03 0.04 -0.04 0.02 -0.08 0.05 -0.03 8 1 -0.47 0.13 -0.11 0.33 -0.15 0.09 0.04 0.01 0.01 9 1 -0.35 -0.29 0.08 0.32 0.19 -0.06 -0.04 -0.01 0.00 10 7 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.03 0.04 0.00 11 6 -0.03 -0.01 -0.01 -0.06 -0.02 -0.01 -0.05 -0.05 -0.01 12 6 0.02 0.07 0.02 0.04 0.10 0.04 0.02 0.16 0.06 13 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 14 6 0.02 -0.03 -0.01 0.03 -0.04 -0.01 0.06 -0.06 -0.02 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.01 -0.05 -0.03 -0.01 -0.06 -0.05 -0.02 17 6 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.01 18 1 0.12 -0.06 -0.02 0.19 -0.09 -0.03 0.38 -0.18 -0.06 19 1 0.08 0.06 0.02 0.13 0.10 0.04 0.28 0.19 0.07 20 1 -0.01 0.03 0.01 -0.01 0.08 0.03 -0.03 0.18 0.06 21 1 -0.18 0.05 0.01 -0.30 0.09 0.03 -0.47 0.15 0.05 22 1 -0.13 -0.11 -0.04 -0.23 -0.18 -0.06 -0.38 -0.30 -0.11 23 1 0.12 -0.07 0.01 0.08 -0.07 -0.01 0.03 -0.06 -0.05 24 1 0.38 -0.16 0.10 -0.32 0.12 -0.08 0.00 0.01 -0.01 25 1 0.34 0.24 -0.06 -0.30 -0.21 0.06 -0.03 -0.02 0.00 26 1 0.00 -0.01 0.00 0.12 0.11 0.03 -0.06 -0.06 -0.02 27 1 0.00 0.01 0.01 -0.12 -0.01 -0.04 0.08 0.00 0.02 28 1 0.00 -0.01 0.00 0.04 0.14 -0.08 -0.01 -0.08 0.05 52 53 54 A A A Frequencies -- 1368.5952 1422.1015 1444.0496 Red. masses -- 3.3884 1.5199 1.2796 Frc consts -- 3.7394 1.8110 1.5721 IR Inten -- 1.3480 8.6714 0.6597 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 0.15 0.01 0.00 2 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 3 6 0.01 0.01 0.00 0.02 0.03 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.05 0.02 0.00 0.01 -0.01 0.00 7 6 -0.01 0.01 0.00 -0.04 -0.01 0.00 -0.01 0.01 0.00 8 1 0.03 -0.01 0.01 0.00 -0.03 0.02 0.06 -0.02 0.02 9 1 0.01 0.00 0.00 -0.08 -0.08 0.03 0.03 0.01 0.00 10 7 0.01 0.02 0.01 -0.05 0.09 0.03 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.01 -0.10 -0.05 -0.02 0.00 0.00 0.00 12 6 0.00 0.12 0.04 0.05 -0.02 -0.01 0.00 0.00 0.00 13 6 -0.20 -0.12 -0.04 0.04 0.01 0.00 0.00 0.00 0.00 14 6 0.14 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.21 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.12 -0.08 -0.03 0.03 0.04 0.02 0.00 0.00 0.00 17 6 0.21 -0.08 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.49 0.21 0.06 -0.17 0.05 0.01 0.00 0.00 0.00 19 1 -0.07 -0.04 -0.01 -0.19 -0.11 -0.04 0.00 0.00 0.00 20 1 0.07 -0.45 -0.16 0.00 -0.09 -0.03 0.00 0.00 0.00 21 1 0.12 -0.04 -0.01 0.06 -0.05 -0.02 0.00 0.00 0.00 22 1 0.36 0.29 0.10 -0.01 -0.03 -0.01 0.00 0.00 0.00 23 1 0.09 -0.05 -0.03 0.82 -0.36 -0.12 0.01 -0.01 0.00 24 1 -0.01 0.00 0.00 -0.05 0.01 -0.01 0.04 -0.01 0.00 25 1 -0.01 -0.01 0.00 -0.12 -0.08 0.02 0.03 0.02 0.00 26 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.51 -0.10 0.24 27 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.51 0.17 0.01 28 1 0.00 -0.01 0.01 0.02 0.01 0.00 -0.51 -0.19 -0.24 55 56 57 A A A Frequencies -- 1473.2762 1512.6746 1518.7882 Red. masses -- 2.7941 2.3815 1.0468 Frc consts -- 3.5732 3.2107 1.4227 IR Inten -- 0.8351 10.7049 5.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.03 0.00 0.00 0.00 0.01 0.02 0.05 2 6 0.00 0.13 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 3 6 0.17 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.17 -0.05 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 5 6 -0.02 0.12 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.17 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.16 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.32 -0.23 0.14 0.04 -0.01 0.01 0.01 0.00 0.00 9 1 -0.19 -0.28 0.09 0.03 0.02 -0.01 0.00 0.01 0.00 10 7 0.00 -0.04 0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 11 6 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.02 0.16 0.06 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.11 -0.03 -0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.13 -0.04 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 0.13 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 0.16 0.01 0.01 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 -0.09 -0.07 -0.03 0.00 0.00 0.00 18 1 0.04 -0.01 0.00 0.12 -0.18 -0.06 0.00 0.00 0.00 19 1 0.04 0.02 0.01 -0.28 -0.32 -0.11 0.00 0.00 0.00 20 1 0.00 0.02 0.01 0.06 -0.59 -0.21 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.25 -0.21 -0.07 0.00 0.00 0.00 22 1 0.03 0.02 0.01 -0.11 -0.22 -0.08 0.00 0.00 0.00 23 1 -0.14 0.05 0.05 -0.23 0.08 0.03 0.01 0.00 0.00 24 1 0.27 -0.23 0.12 0.04 -0.01 0.01 0.00 0.01 0.00 25 1 -0.20 -0.30 0.10 0.03 0.01 0.00 0.02 0.02 0.00 26 1 -0.03 0.20 0.14 -0.01 0.00 0.00 -0.23 -0.52 -0.08 27 1 0.06 -0.08 -0.13 0.00 0.00 -0.02 -0.07 -0.02 -0.70 28 1 -0.01 0.31 -0.21 0.00 0.01 0.00 0.27 0.30 0.00 58 59 60 A A A Frequencies -- 1529.2101 1558.1231 1574.8400 Red. masses -- 1.1168 2.5093 2.9701 Frc consts -- 1.5387 3.5893 4.3401 IR Inten -- 7.4355 1.1334 67.5469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 2 6 0.00 0.03 -0.01 -0.05 -0.01 0.00 0.17 0.01 0.01 3 6 0.03 0.01 0.00 0.01 0.03 -0.01 -0.07 -0.10 0.04 4 6 -0.02 -0.02 0.01 0.05 -0.03 0.02 -0.12 0.09 -0.05 5 6 -0.01 0.05 -0.02 -0.05 -0.01 0.00 0.20 0.02 0.01 6 6 0.02 -0.02 0.01 0.03 0.04 -0.01 -0.10 -0.11 0.04 7 6 -0.04 0.00 -0.01 0.03 -0.02 0.01 -0.09 0.09 -0.05 8 1 0.11 -0.05 0.04 -0.13 0.03 -0.02 0.40 -0.07 0.07 9 1 0.01 -0.03 0.01 -0.12 -0.07 0.02 0.38 0.21 -0.07 10 7 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.05 0.01 0.00 11 6 0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.05 -0.01 0.00 12 6 0.00 0.00 0.00 0.16 0.04 0.02 0.07 0.01 0.00 13 6 0.00 0.00 0.00 -0.04 -0.11 -0.04 -0.01 -0.03 -0.01 14 6 0.00 0.00 0.00 -0.15 0.09 0.03 -0.06 0.04 0.01 15 6 0.00 0.00 0.00 0.11 0.02 0.01 0.04 -0.01 0.00 16 6 0.00 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.03 -0.01 17 6 0.00 0.00 0.00 -0.09 0.08 0.03 -0.01 0.03 0.01 18 1 0.01 0.00 0.00 0.43 -0.12 -0.04 0.11 -0.02 0.00 19 1 0.01 0.00 0.00 0.36 0.19 0.07 0.12 0.08 0.03 20 1 0.00 0.00 0.00 0.14 -0.02 -0.01 0.05 0.03 0.01 21 1 0.01 0.00 0.00 0.46 -0.15 -0.05 0.15 -0.05 -0.01 22 1 0.01 0.01 0.00 0.35 0.15 0.05 0.12 0.05 0.02 23 1 -0.02 0.01 0.01 -0.06 -0.02 -0.01 0.10 -0.06 0.01 24 1 0.02 -0.04 0.02 -0.15 0.04 -0.03 0.40 -0.10 0.08 25 1 -0.05 -0.06 0.01 -0.12 -0.06 0.01 0.37 0.20 -0.05 26 1 0.28 -0.40 -0.30 0.00 0.00 0.01 -0.03 0.03 0.00 27 1 -0.41 0.14 0.11 0.01 0.00 -0.01 0.01 -0.02 0.01 28 1 0.15 -0.49 0.41 0.00 0.01 -0.01 -0.03 0.02 -0.01 61 62 63 A A A Frequencies -- 1664.4302 1679.0411 1702.9898 Red. masses -- 6.6053 6.2505 6.1116 Frc consts -- 10.7814 10.3821 10.4431 IR Inten -- 2.1245 14.6748 7.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 2 6 -0.02 0.34 -0.14 -0.01 -0.01 0.00 0.11 0.00 0.01 3 6 -0.12 -0.23 0.08 0.01 0.01 0.00 -0.13 -0.05 0.01 4 6 -0.08 0.18 -0.08 -0.01 0.00 0.00 0.13 -0.01 0.02 5 6 0.02 -0.34 0.14 0.03 0.01 0.00 -0.07 0.00 -0.01 6 6 0.12 0.22 -0.08 -0.02 -0.01 0.00 0.11 0.03 0.00 7 6 0.08 -0.18 0.08 0.01 0.00 0.00 -0.15 0.03 -0.03 8 1 -0.23 -0.09 0.01 -0.01 0.01 -0.01 0.17 -0.08 0.05 9 1 -0.31 -0.06 0.01 0.02 0.01 -0.01 -0.06 -0.09 0.04 10 7 0.01 0.03 -0.01 -0.09 0.06 0.02 0.02 -0.02 -0.01 11 6 -0.02 -0.01 0.00 0.09 -0.04 -0.01 -0.07 0.03 0.01 12 6 0.01 -0.01 0.00 0.01 -0.30 -0.11 0.21 -0.03 -0.01 13 6 0.01 0.01 0.00 0.12 0.20 0.07 -0.25 -0.07 -0.03 14 6 -0.01 0.00 0.00 0.05 -0.18 -0.06 0.28 -0.06 -0.02 15 6 0.00 0.01 0.00 -0.02 0.36 0.12 -0.13 0.03 0.01 16 6 -0.01 -0.01 0.00 -0.08 -0.22 -0.08 0.23 0.06 0.02 17 6 0.00 0.00 0.00 -0.11 0.17 0.06 -0.29 0.08 0.02 18 1 0.01 0.00 0.00 0.28 0.03 0.01 0.32 -0.18 -0.06 19 1 0.01 0.00 0.00 0.29 0.00 0.00 -0.13 -0.21 -0.07 20 1 0.01 -0.02 -0.01 0.09 -0.44 -0.16 -0.13 -0.06 -0.02 21 1 0.00 -0.01 0.00 -0.17 -0.11 -0.04 -0.25 0.17 0.05 22 1 -0.01 -0.01 0.00 -0.27 -0.07 -0.03 0.18 0.25 0.09 23 1 0.03 0.00 -0.06 0.07 -0.05 -0.01 0.08 -0.02 -0.02 24 1 0.23 0.09 -0.01 0.01 -0.01 0.00 -0.10 0.08 -0.04 25 1 0.32 0.07 0.00 -0.02 -0.01 0.00 0.11 0.13 -0.04 26 1 0.21 -0.05 -0.09 0.00 0.00 0.00 -0.02 0.02 0.01 27 1 -0.26 0.04 0.05 0.01 0.00 0.00 0.01 -0.01 0.01 28 1 0.06 -0.12 0.10 0.00 0.00 0.00 -0.03 0.00 -0.01 64 65 66 A A A Frequencies -- 1710.3516 1761.0935 3073.6555 Red. masses -- 6.5306 8.7415 1.0865 Frc consts -- 11.2558 15.9735 6.0477 IR Inten -- 8.3250 143.2188 36.5530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.21 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 3 6 -0.25 -0.09 0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 4 6 0.27 -0.04 0.05 0.10 -0.01 0.01 0.00 0.00 0.00 5 6 -0.18 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.23 0.07 -0.01 0.06 0.03 0.00 0.00 0.00 0.00 7 6 -0.29 0.06 -0.06 -0.07 0.01 -0.01 0.00 0.00 0.00 8 1 0.30 -0.15 0.10 0.06 -0.04 0.02 0.00 0.00 0.00 9 1 -0.13 -0.19 0.09 -0.03 -0.06 -0.02 -0.02 0.02 -0.01 10 7 0.07 -0.05 -0.02 -0.35 0.30 0.10 0.00 0.00 0.00 11 6 -0.03 0.06 0.02 0.46 -0.38 -0.13 0.03 0.08 0.03 12 6 -0.11 -0.03 -0.01 -0.07 0.11 0.04 0.00 0.00 0.00 13 6 0.15 0.07 0.02 -0.02 -0.06 -0.02 0.00 0.00 0.00 14 6 -0.14 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 15 6 0.07 0.02 0.01 -0.01 -0.05 -0.02 0.00 0.00 0.00 16 6 -0.14 -0.05 -0.02 0.05 0.05 0.02 0.00 0.00 0.00 17 6 0.16 -0.02 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.16 0.11 0.04 -0.02 -0.04 -0.02 0.01 0.01 0.00 19 1 0.09 0.11 0.04 -0.06 -0.03 -0.01 0.00 0.00 0.00 20 1 0.08 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 21 1 0.11 -0.09 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 22 1 -0.12 -0.13 -0.05 0.04 -0.03 -0.01 0.00 0.00 0.00 23 1 0.04 0.05 0.00 -0.54 -0.08 0.00 -0.33 -0.89 -0.31 24 1 -0.23 0.15 -0.08 -0.07 0.06 -0.04 0.00 0.00 0.00 25 1 0.18 0.24 -0.08 0.05 0.07 -0.02 0.00 0.00 0.00 26 1 -0.04 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.05 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3081.1210 3147.4675 3166.1796 Red. masses -- 1.0369 1.1007 1.1031 Frc consts -- 5.7996 6.4245 6.5156 IR Inten -- 32.3453 14.4732 12.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.00 -0.05 -0.08 0.01 -0.08 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 26 1 -0.19 0.18 -0.45 0.20 -0.20 0.43 -0.26 0.23 -0.58 27 1 -0.11 -0.52 0.04 0.10 0.42 -0.05 0.17 0.71 -0.05 28 1 -0.29 0.32 0.51 -0.33 0.35 0.55 -0.02 0.01 0.05 70 71 72 A A A Frequencies -- 3198.8775 3205.3316 3206.3584 Red. masses -- 1.0898 1.0880 1.0875 Frc consts -- 6.5703 6.5858 6.5874 IR Inten -- 16.0818 6.0254 9.4787 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 -0.05 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 8 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.27 0.60 -0.23 9 1 0.03 -0.04 0.02 0.03 -0.03 0.02 0.41 -0.50 0.28 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 -0.07 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.35 0.77 0.27 -0.02 -0.04 -0.02 19 1 0.00 0.00 0.00 0.23 -0.30 -0.10 -0.01 0.02 0.01 20 1 0.00 0.00 0.00 -0.18 -0.02 -0.01 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.09 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 24 1 0.08 0.19 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.57 -0.70 0.35 0.00 0.00 0.00 -0.03 0.03 -0.02 26 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3216.7603 3221.7663 3226.2288 Red. masses -- 1.0877 1.0953 1.0915 Frc consts -- 6.6313 6.6985 6.6938 IR Inten -- 0.1860 10.8283 12.6086 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.04 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 -0.05 0.02 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.27 0.61 -0.23 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.41 0.49 -0.27 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01 14 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 15 6 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.01 17 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 18 1 0.13 0.29 0.10 0.00 0.01 0.00 0.09 0.20 0.07 19 1 -0.17 0.21 0.07 0.00 0.00 0.00 -0.36 0.45 0.16 20 1 0.65 0.07 0.03 0.01 0.00 0.00 0.26 0.02 0.01 21 1 -0.22 -0.49 -0.17 0.00 -0.01 0.00 0.23 0.50 0.18 22 1 -0.14 0.17 0.06 0.00 0.00 0.00 0.25 -0.32 -0.11 23 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 0.06 -0.02 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3234.8241 3234.9674 3241.3481 Red. masses -- 1.0942 1.0950 1.0983 Frc consts -- 6.7460 6.7515 6.7987 IR Inten -- 6.2575 8.0341 14.3012 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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.07 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 9 1 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 -0.03 0.04 0.01 -0.03 0.04 0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.02 15 6 0.01 0.00 0.00 -0.04 -0.01 0.00 0.04 0.00 0.00 16 6 0.01 -0.01 0.00 -0.03 0.04 0.01 0.02 -0.02 -0.01 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 18 1 0.02 0.05 0.02 -0.07 -0.14 -0.05 0.03 0.07 0.02 19 1 -0.10 0.13 0.05 0.31 -0.40 -0.14 -0.17 0.23 0.08 20 1 -0.16 -0.02 -0.01 0.48 0.06 0.02 -0.44 -0.05 -0.02 21 1 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.23 -0.50 -0.18 22 1 -0.12 0.15 0.05 0.36 -0.45 -0.16 0.37 -0.46 -0.16 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.37 0.80 -0.28 0.12 0.26 -0.09 0.00 0.00 0.00 25 1 -0.13 0.15 -0.07 -0.04 0.05 -0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 195.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 682.884098 8303.971800 8803.433125 X 0.999999 0.001518 0.000654 Y -0.001518 0.999999 -0.000345 Z -0.000655 0.000344 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12684 0.01043 0.00984 Rotational constants (GHZ): 2.64282 0.21733 0.20500 Zero-point vibrational energy 613142.5 (Joules/Mol) 146.54458 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.56 70.77 90.40 150.81 178.58 (Kelvin) 236.89 290.85 397.26 422.40 491.09 551.92 600.74 612.09 680.54 721.57 757.86 797.13 907.10 917.58 943.81 1024.28 1051.77 1126.75 1128.94 1216.86 1243.00 1248.32 1266.60 1310.93 1369.73 1404.64 1423.02 1444.37 1466.51 1469.62 1473.95 1491.84 1497.41 1537.83 1551.61 1611.00 1644.81 1711.10 1729.59 1733.65 1789.42 1812.47 1861.17 1913.90 1931.71 1942.69 1969.10 2046.08 2077.66 2119.71 2176.40 2185.19 2200.19 2241.79 2265.84 2394.74 2415.76 2450.22 2460.81 2533.82 4422.30 4433.04 4528.50 4555.42 4602.47 4611.75 4613.23 4628.19 4635.40 4641.82 4654.18 4654.39 4663.57 Zero-point correction= 0.233534 (Hartree/Particle) Thermal correction to Energy= 0.246161 Thermal correction to Enthalpy= 0.247106 Thermal correction to Gibbs Free Energy= 0.193208 Sum of electronic and zero-point Energies= -595.568623 Sum of electronic and thermal Energies= -595.555995 Sum of electronic and thermal Enthalpies= -595.555051 Sum of electronic and thermal Free Energies= -595.608948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 154.469 49.026 113.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.710 Rotational 0.889 2.981 32.279 Vibrational 152.691 43.065 39.447 Vibration 1 0.594 1.981 5.259 Vibration 2 0.595 1.978 4.850 Vibration 3 0.597 1.972 4.366 Vibration 4 0.605 1.945 3.363 Vibration 5 0.610 1.929 3.035 Vibration 6 0.623 1.886 2.496 Vibration 7 0.639 1.837 2.113 Vibration 8 0.678 1.718 1.558 Vibration 9 0.688 1.686 1.453 Vibration 10 0.721 1.593 1.206 Vibration 11 0.753 1.505 1.025 Vibration 12 0.781 1.432 0.900 Vibration 13 0.787 1.415 0.874 Vibration 14 0.830 1.310 0.729 Vibration 15 0.857 1.247 0.654 Vibration 16 0.882 1.191 0.595 Vibration 17 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.135069D-88 -88.869443 -204.629455 Total V=0 0.353468D+19 18.548350 42.709153 Vib (Bot) 0.498553-103 -103.302289 -237.862311 Vib (Bot) 1 0.517139D+01 0.713608 1.643142 Vib (Bot) 2 0.420336D+01 0.623597 1.435885 Vib (Bot) 3 0.328556D+01 0.516609 1.189537 Vib (Bot) 4 0.195607D+01 0.291384 0.670937 Vib (Bot) 5 0.164489D+01 0.216136 0.497671 Vib (Bot) 6 0.122607D+01 0.088516 0.203815 Vib (Bot) 7 0.985537D+00 -0.006327 -0.014569 Vib (Bot) 8 0.697750D+00 -0.156300 -0.359894 Vib (Bot) 9 0.650098D+00 -0.187021 -0.430633 Vib (Bot) 10 0.543555D+00 -0.264757 -0.609624 Vib (Bot) 11 0.470146D+00 -0.327767 -0.754711 Vib (Bot) 12 0.421327D+00 -0.375381 -0.864347 Vib (Bot) 13 0.411022D+00 -0.386135 -0.889108 Vib (Bot) 14 0.355701D+00 -0.448915 -1.033666 Vib (Bot) 15 0.327267D+00 -0.485097 -1.116978 Vib (Bot) 16 0.304543D+00 -0.516351 -1.188943 Vib (Bot) 17 0.282154D+00 -0.549514 -1.265302 Vib (V=0) 0.130468D+05 4.115504 9.476297 Vib (V=0) 1 0.569551D+01 0.755533 1.739678 Vib (V=0) 2 0.473300D+01 0.675136 1.554558 Vib (V=0) 3 0.382339D+01 0.582448 1.341137 Vib (V=0) 4 0.251896D+01 0.401221 0.923847 Vib (V=0) 5 0.221920D+01 0.346197 0.797147 Vib (V=0) 6 0.182410D+01 0.261049 0.601089 Vib (V=0) 7 0.160512D+01 0.205507 0.473197 Vib (V=0) 8 0.135840D+01 0.133029 0.306310 Vib (V=0) 9 0.132014D+01 0.120619 0.277736 Vib (V=0) 10 0.123855D+01 0.092913 0.213939 Vib (V=0) 11 0.118632D+01 0.074203 0.170858 Vib (V=0) 12 0.115385D+01 0.062148 0.143102 Vib (V=0) 13 0.114726D+01 0.059660 0.137372 Vib (V=0) 14 0.111361D+01 0.046735 0.107611 Vib (V=0) 15 0.109758D+01 0.040437 0.093109 Vib (V=0) 16 0.108545D+01 0.035608 0.081990 Vib (V=0) 17 0.107412D+01 0.031052 0.071499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107117D+09 8.029857 18.489429 Rotational 0.252923D+07 6.402989 14.743427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004654 -0.000001166 -0.000023033 2 6 0.000013835 -0.000002943 0.000013134 3 6 -0.000004976 -0.000002231 -0.000008909 4 6 -0.000003769 -0.000003008 0.000009443 5 6 0.000012644 -0.000009796 -0.000006023 6 6 0.000000090 0.000006403 -0.000002621 7 6 -0.000006514 0.000001500 0.000002109 8 1 0.000002558 0.000005444 0.000000794 9 1 0.000001251 0.000005401 0.000000335 10 7 -0.000003564 0.000004116 0.000001977 11 6 0.000000512 -0.000002278 0.000000108 12 6 -0.000001601 -0.000002897 0.000003259 13 6 0.000000755 0.000002952 0.000002956 14 6 0.000001711 -0.000002263 -0.000000467 15 6 -0.000000932 0.000001453 -0.000000689 16 6 -0.000005656 0.000002758 -0.000002711 17 6 -0.000003023 0.000001682 0.000000226 18 1 -0.000005882 0.000006817 -0.000000980 19 1 -0.000005467 0.000006406 0.000001517 20 1 -0.000002343 0.000000894 0.000000121 21 1 0.000002275 -0.000004014 0.000000916 22 1 0.000002486 -0.000004900 -0.000001721 23 1 -0.000005130 0.000007143 -0.000000968 24 1 0.000002448 -0.000008318 -0.000002222 25 1 0.000002105 -0.000008367 0.000001019 26 1 -0.000000492 -0.000001566 0.000004895 27 1 -0.000000856 0.000002864 0.000004071 28 1 0.000002883 -0.000002087 0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023033 RMS 0.000005211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010915 RMS 0.000002074 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 --- 0.00065 0.00499 0.01066 0.01658 0.01726 Eigenvalues --- 0.01794 0.01811 0.01852 0.01875 0.02088 Eigenvalues --- 0.02187 0.02387 0.02464 0.02531 0.02568 Eigenvalues --- 0.02676 0.02739 0.02752 0.02797 0.02820 Eigenvalues --- 0.02851 0.04139 0.04849 0.05926 0.06114 Eigenvalues --- 0.10963 0.11011 0.11293 0.11358 0.11832 Eigenvalues --- 0.11866 0.12427 0.12530 0.12758 0.12851 Eigenvalues --- 0.13785 0.14351 0.15068 0.17720 0.18631 Eigenvalues --- 0.18877 0.19064 0.19321 0.19572 0.19711 Eigenvalues --- 0.20572 0.21168 0.22078 0.24812 0.29009 Eigenvalues --- 0.30356 0.33018 0.33670 0.34448 0.34878 Eigenvalues --- 0.35058 0.35497 0.36120 0.36359 0.36443 Eigenvalues --- 0.36579 0.36677 0.36715 0.36869 0.36877 Eigenvalues --- 0.37370 0.40039 0.43832 0.44007 0.44190 Eigenvalues --- 0.46861 0.48820 0.49363 0.49660 0.49943 Eigenvalues --- 0.53734 0.53841 0.76601 Angle between quadratic step and forces= 81.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031914 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84855 0.00001 0.00000 0.00005 0.00005 2.84860 R2 2.06767 0.00000 0.00000 -0.00002 -0.00002 2.06765 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R5 2.64404 -0.00001 0.00000 -0.00003 -0.00003 2.64401 R6 2.63622 0.00001 0.00000 0.00003 0.00003 2.63625 R7 2.62109 0.00001 0.00000 0.00003 0.00003 2.62112 R8 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R9 2.64383 0.00000 0.00000 -0.00003 -0.00003 2.64381 R10 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R11 2.64255 0.00000 0.00000 0.00002 0.00002 2.64257 R12 2.66245 0.00000 0.00000 0.00002 0.00002 2.66247 R13 2.62911 0.00000 0.00000 -0.00002 -0.00002 2.62909 R14 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R15 2.05484 0.00000 0.00000 0.00000 0.00000 2.05483 R16 2.40670 0.00000 0.00000 0.00000 0.00000 2.40670 R17 2.78068 0.00000 0.00000 0.00001 0.00001 2.78069 R18 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 R19 2.64543 0.00000 0.00000 0.00000 0.00000 2.64544 R20 2.63928 0.00000 0.00000 0.00000 0.00000 2.63928 R21 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R22 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R23 2.63849 0.00000 0.00000 0.00000 0.00000 2.63849 R24 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R25 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R26 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R27 2.62977 0.00000 0.00000 0.00000 0.00000 2.62977 R28 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R29 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 A1 1.94092 0.00000 0.00000 -0.00003 -0.00003 1.94089 A2 1.94195 0.00000 0.00000 -0.00004 -0.00004 1.94192 A3 1.93927 0.00000 0.00000 -0.00003 -0.00003 1.93924 A4 1.88653 0.00001 0.00000 0.00005 0.00005 1.88658 A5 1.87371 0.00000 0.00000 0.00004 0.00004 1.87375 A6 1.87858 0.00000 0.00000 0.00001 0.00001 1.87859 A7 2.10672 0.00000 0.00000 0.00003 0.00003 2.10675 A8 2.11586 0.00000 0.00000 -0.00003 -0.00003 2.11583 A9 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 A10 2.11555 0.00000 0.00000 0.00001 0.00001 2.11556 A11 2.08146 0.00000 0.00000 0.00001 0.00001 2.08147 A12 2.08613 0.00000 0.00000 -0.00002 -0.00002 2.08612 A13 2.10055 0.00000 0.00000 -0.00001 -0.00001 2.10055 A14 2.11508 0.00000 0.00000 -0.00003 -0.00003 2.11505 A15 2.06741 0.00000 0.00000 0.00004 0.00004 2.06745 A16 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A17 2.05903 0.00001 0.00000 0.00004 0.00004 2.05907 A18 2.14899 -0.00001 0.00000 -0.00004 -0.00004 2.14894 A19 2.09805 0.00000 0.00000 0.00001 0.00001 2.09806 A20 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08746 A21 2.09713 0.00000 0.00000 0.00001 0.00001 2.09713 A22 2.11678 0.00000 0.00000 -0.00001 -0.00001 2.11677 A23 2.08335 0.00000 0.00000 0.00001 0.00001 2.08336 A24 2.08302 0.00000 0.00000 0.00001 0.00001 2.08302 A25 2.07406 0.00000 0.00000 -0.00001 -0.00001 2.07405 A26 2.13544 0.00000 0.00000 0.00001 0.00001 2.13545 A27 2.12482 0.00000 0.00000 -0.00001 -0.00001 2.12481 A28 2.02285 0.00000 0.00000 0.00000 0.00000 2.02285 A29 2.11323 0.00000 0.00000 -0.00001 -0.00001 2.11322 A30 2.08379 0.00000 0.00000 0.00000 0.00000 2.08380 A31 2.08616 0.00000 0.00000 0.00001 0.00001 2.08617 A32 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A33 2.06911 0.00000 0.00000 -0.00002 -0.00002 2.06909 A34 2.11964 0.00000 0.00000 0.00002 0.00002 2.11967 A35 2.09826 0.00000 0.00000 -0.00001 -0.00001 2.09825 A36 2.09164 0.00000 0.00000 0.00001 0.00001 2.09165 A37 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A38 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A39 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A40 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 A41 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A42 2.09833 0.00000 0.00000 -0.00002 -0.00002 2.09831 A43 2.09395 0.00000 0.00000 0.00002 0.00002 2.09397 A44 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10167 A45 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A46 2.09647 0.00000 0.00000 0.00001 0.00001 2.09648 D1 0.74318 0.00000 0.00000 -0.00091 -0.00091 0.74227 D2 -2.42969 0.00000 0.00000 -0.00095 -0.00095 -2.43065 D3 2.84731 0.00000 0.00000 -0.00090 -0.00090 2.84642 D4 -0.32556 0.00000 0.00000 -0.00094 -0.00094 -0.32650 D5 -1.34292 0.00000 0.00000 -0.00093 -0.00093 -1.34385 D6 1.76739 0.00000 0.00000 -0.00098 -0.00098 1.76642 D7 3.10739 0.00000 0.00000 -0.00003 -0.00003 3.10736 D8 -0.02381 0.00000 0.00000 -0.00007 -0.00007 -0.02388 D9 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00389 D10 -3.13510 0.00000 0.00000 -0.00002 -0.00002 -3.13512 D11 -3.12256 0.00000 0.00000 0.00006 0.00006 -3.12250 D12 0.00980 0.00000 0.00000 0.00005 0.00005 0.00985 D13 -0.01144 0.00000 0.00000 0.00002 0.00002 -0.01142 D14 3.12092 0.00000 0.00000 0.00001 0.00001 3.12093 D15 0.03000 0.00000 0.00000 -0.00001 -0.00001 0.02999 D16 -3.13015 0.00000 0.00000 -0.00003 -0.00003 -3.13018 D17 -3.12201 0.00000 0.00000 0.00002 0.00002 -3.12199 D18 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D19 -0.04018 0.00000 0.00000 -0.00002 -0.00002 -0.04020 D20 3.13624 0.00000 0.00000 0.00003 0.00003 3.13627 D21 3.11946 0.00000 0.00000 0.00000 0.00000 3.11946 D22 0.01270 0.00000 0.00000 0.00005 0.00005 0.01275 D23 0.02504 0.00000 0.00000 0.00005 0.00005 0.02509 D24 -3.08159 0.00000 0.00000 0.00001 0.00001 -3.08159 D25 3.12990 0.00000 0.00000 0.00000 0.00000 3.12989 D26 0.02326 0.00000 0.00000 -0.00004 -0.00004 0.02322 D27 -2.47518 0.00000 0.00000 0.00008 0.00008 -2.47510 D28 0.70284 0.00000 0.00000 0.00013 0.00013 0.70298 D29 0.00070 0.00000 0.00000 -0.00004 -0.00004 0.00066 D30 -3.13165 0.00000 0.00000 -0.00003 -0.00003 -3.13169 D31 3.10715 0.00000 0.00000 -0.00001 -0.00001 3.10714 D32 -0.02521 0.00000 0.00000 0.00000 0.00000 -0.02521 D33 -3.10085 0.00000 0.00000 -0.00004 -0.00004 -3.10089 D34 0.05438 0.00000 0.00000 -0.00008 -0.00008 0.05431 D35 0.02210 0.00000 0.00000 0.00034 0.00034 0.02244 D36 -3.11915 0.00000 0.00000 0.00033 0.00033 -3.11882 D37 -3.13238 0.00000 0.00000 0.00038 0.00038 -3.13201 D38 0.00956 0.00000 0.00000 0.00036 0.00036 0.00991 D39 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D40 0.00154 0.00000 0.00000 -0.00001 -0.00001 0.00153 D41 0.00148 0.00000 0.00000 0.00002 0.00002 0.00151 D42 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14039 D43 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14088 D44 0.00118 0.00000 0.00000 -0.00002 -0.00002 0.00116 D45 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D46 -3.14007 0.00000 0.00000 -0.00003 -0.00003 -3.14011 D47 -0.00167 0.00000 0.00000 -0.00001 -0.00001 -0.00168 D48 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D49 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D50 0.00110 0.00000 0.00000 0.00002 0.00002 0.00112 D51 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D52 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D53 3.13985 0.00000 0.00000 -0.00002 -0.00002 3.13983 D54 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D55 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D56 3.14123 0.00000 0.00000 0.00001 0.00001 3.14123 D57 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D58 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00087 D59 -0.00057 0.00000 0.00000 0.00001 0.00001 -0.00055 D60 3.13913 0.00000 0.00000 0.00002 0.00002 3.13915 D61 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D62 -0.00171 0.00000 0.00000 0.00002 0.00002 -0.00169 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-4.547962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R6 R(2,7) 1.395 -DE/DX = 0.0 ! ! R7 R(3,4) 1.387 -DE/DX = 0.0 ! ! R8 R(3,25) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3991 -DE/DX = 0.0 ! ! R10 R(4,24) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3984 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4089 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3913 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2736 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R18 R(11,23) 1.1004 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3999 -DE/DX = 0.0 ! ! R20 R(12,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3876 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0853 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3962 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0858 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3918 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0858 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3916 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0855 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.2063 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.2658 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.1119 -DE/DX = 0.0 ! ! A4 A(26,1,27) 108.0902 -DE/DX = 0.0 ! ! A5 A(26,1,28) 107.3555 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7062 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.23 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0404 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2121 -DE/DX = 0.0 ! ! A11 A(2,3,25) 119.2587 -DE/DX = 0.0 ! ! A12 A(4,3,25) 119.5266 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3529 -DE/DX = 0.0 ! ! A14 A(3,4,24) 121.1851 -DE/DX = 0.0 ! ! A15 A(5,4,24) 118.4537 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8665 -DE/DX = 0.0 ! ! A17 A(4,5,10) 117.9736 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.1278 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2096 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6035 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1564 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2827 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3672 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.348 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.8351 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.3518 -DE/DX = 0.0 ! ! A27 A(10,11,23) 121.7431 -DE/DX = 0.0 ! ! A28 A(12,11,23) 115.9009 -DE/DX = 0.0 ! ! A29 A(11,12,13) 121.0793 -DE/DX = 0.0 ! ! A30 A(11,12,17) 119.3926 -DE/DX = 0.0 ! ! A31 A(13,12,17) 119.5281 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.0021 -DE/DX = 0.0 ! ! A33 A(12,13,22) 118.5513 -DE/DX = 0.0 ! ! A34 A(14,13,22) 121.4465 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.2215 -DE/DX = 0.0 ! ! A36 A(13,14,21) 119.8421 -DE/DX = 0.0 ! ! A37 A(15,14,21) 119.9363 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.0306 -DE/DX = 0.0 ! ! A39 A(14,15,20) 119.9702 -DE/DX = 0.0 ! ! A40 A(16,15,20) 119.9992 -DE/DX = 0.0 ! ! A41 A(15,16,17) 119.8 -DE/DX = 0.0 ! ! A42 A(15,16,19) 120.2256 -DE/DX = 0.0 ! ! A43 A(17,16,19) 119.9744 -DE/DX = 0.0 ! ! A44 A(12,17,16) 120.4175 -DE/DX = 0.0 ! ! A45 A(12,17,18) 119.4634 -DE/DX = 0.0 ! ! A46 A(16,17,18) 120.119 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 42.5809 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) -139.2112 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 163.1391 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) -18.6531 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -76.9437 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 101.2642 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.0406 -DE/DX = 0.0 ! ! D8 D(1,2,3,25) -1.3642 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2232 -DE/DX = 0.0 ! ! D10 D(7,2,3,25) -179.628 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.9094 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.5613 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.6552 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 178.8155 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.7187 -DE/DX = 0.0 ! ! D16 D(2,3,4,24) -179.3442 -DE/DX = 0.0 ! ! D17 D(25,3,4,5) -178.8781 -DE/DX = 0.0 ! ! D18 D(25,3,4,24) 0.059 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -2.3023 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.6936 -DE/DX = 0.0 ! ! D21 D(24,4,5,6) 178.7319 -DE/DX = 0.0 ! ! D22 D(24,4,5,10) 0.7279 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 1.4348 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -176.5624 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.3299 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.3327 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -141.8172 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 40.27 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0403 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.4305 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 178.0263 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -1.4445 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -177.6654 -DE/DX = 0.0 ! ! D34 D(5,10,11,23) 3.1159 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 1.2662 -DE/DX = 0.0 ! ! D36 D(10,11,12,17) -178.7139 -DE/DX = 0.0 ! ! D37 D(23,11,12,13) -179.4724 -DE/DX = 0.0 ! ! D38 D(23,11,12,17) 0.5475 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -179.8951 -DE/DX = 0.0 ! ! D40 D(11,12,13,22) 0.0885 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 0.085 -DE/DX = 0.0 ! ! D42 D(17,12,13,22) -179.9314 -DE/DX = 0.0 ! ! D43 D(11,12,17,16) 179.9594 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) 0.0674 -DE/DX = 0.0 ! ! D45 D(13,12,17,16) -0.021 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -179.913 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -0.0956 -DE/DX = 0.0 ! ! D48 D(12,13,14,21) -179.9541 -DE/DX = 0.0 ! ! D49 D(22,13,14,15) 179.9213 -DE/DX = 0.0 ! ! D50 D(22,13,14,21) 0.0628 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 0.0418 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) -179.9298 -DE/DX = 0.0 ! ! D53 D(21,14,15,16) 179.9002 -DE/DX = 0.0 ! ! D54 D(21,14,15,20) -0.0714 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 0.0224 -DE/DX = 0.0 ! ! D56 D(14,15,16,19) 179.9791 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 179.9939 -DE/DX = 0.0 ! ! D58 D(20,15,16,19) -0.0494 -DE/DX = 0.0 ! ! D59 D(15,16,17,12) -0.0325 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 179.8588 -DE/DX = 0.0 ! ! D61 D(19,16,17,12) -179.9893 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 198 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:17:39 2018.