Entering Link 1 = C:\G03W\l1.exe PID= 3492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Dec-2010 ****************************************** %chk=ENDO_TS_optimisation.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------------------- ENDO Cyclohexa-1,3-diene Maleic Anhydride TS optimisation --------------------------------------------------------- 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 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 6 B13 1 A12 2 D11 0 C 3 B14 2 A13 1 D12 0 C 15 B15 3 A14 2 D13 0 C 15 B16 3 A15 2 D14 0 H 15 B17 3 A16 2 D15 0 C 16 B18 15 A17 3 D16 0 H 16 B19 15 A18 3 D17 0 O 19 B20 16 A19 15 D18 0 O 17 B21 15 A20 3 D19 0 O 19 B22 16 A21 15 D20 0 Variables: B1 1.41036 B2 1.37998 B3 1.48947 B4 1.52245 B5 1.37997 B6 1.10082 B7 1.10082 B8 1.1025 B9 1.12649 B10 1.12249 B11 1.12247 B12 1.12647 B13 1.10248 B14 2.2 B15 1.39445 B16 1.4907 B17 1.09217 B18 1.49067 B19 1.09214 B20 1.40933 B21 1.22011 B22 1.22012 A1 118.46157 A2 120.74995 A3 113.8278 A4 118.46389 A5 121.09966 A6 119.63012 A7 120.31533 A8 107.20406 A9 110.21509 A10 109.94393 A11 109.01788 A12 120.31702 A13 95.19654 A14 107.60541 A15 99.04102 A16 85.7278 A17 107.23972 A18 127.3988 A19 108.84341 A20 134.82322 A21 134.82387 D1 31.00104 D2 -29.6364 D3 -0.00829 D4 159.31298 D5 -169.82484 D6 -168.87027 D7 90.99649 D8 -153.68597 D9 -124.25431 D10 119.54716 D11 168.87302 D12 -66.74087 D13 57.95054 D14 -53.47507 D15 -174.08259 D16 -105.72896 D17 98.26549 D18 0.143 D19 -69.39022 D20 -178.88831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4104 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.38 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.38 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.7008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4895 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.8448 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.3822 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.5225 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.1265 calculate D2E/DX2 analytically ! ! R15 R(4,11) 1.1225 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.7406 calculate D2E/DX2 analytically ! ! R17 R(4,18) 2.6337 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.4895 calculate D2E/DX2 analytically ! ! R19 R(5,12) 1.1225 calculate D2E/DX2 analytically ! ! R20 R(5,13) 1.1265 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7408 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.6335 calculate D2E/DX2 analytically ! ! R23 R(6,14) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.2 calculate D2E/DX2 analytically ! ! R25 R(6,19) 2.8443 calculate D2E/DX2 analytically ! ! R26 R(6,20) 2.382 calculate D2E/DX2 analytically ! ! R27 R(9,15) 2.5904 calculate D2E/DX2 analytically ! ! R28 R(11,15) 2.7218 calculate D2E/DX2 analytically ! ! R29 R(12,16) 2.7231 calculate D2E/DX2 analytically ! ! R30 R(14,16) 2.5904 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.3944 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.4907 calculate D2E/DX2 analytically ! ! R33 R(15,18) 1.0922 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.4907 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0921 calculate D2E/DX2 analytically ! ! R36 R(17,21) 1.4093 calculate D2E/DX2 analytically ! ! R37 R(17,22) 1.2201 calculate D2E/DX2 analytically ! ! R38 R(19,21) 1.4093 calculate D2E/DX2 analytically ! ! R39 R(19,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4639 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6288 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0997 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4616 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6301 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7499 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3153 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.0809 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.8278 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.2041 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.2151 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.0116 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.9402 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.3279 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.8197 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.9439 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.0179 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.2209 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.1928 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.3319 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7426 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.317 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 116.0807 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 107.2372 calculate D2E/DX2 analytically ! ! A26 A(16,15,18) 127.394 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 120.8731 calculate D2E/DX2 analytically ! ! A28 A(15,16,19) 107.2397 calculate D2E/DX2 analytically ! ! A29 A(15,16,20) 127.3988 calculate D2E/DX2 analytically ! ! A30 A(19,16,20) 120.875 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 108.8437 calculate D2E/DX2 analytically ! ! A32 A(15,17,22) 134.8232 calculate D2E/DX2 analytically ! ! A33 A(21,17,22) 116.3269 calculate D2E/DX2 analytically ! ! A34 A(16,19,21) 108.8434 calculate D2E/DX2 analytically ! ! A35 A(16,19,23) 134.8239 calculate D2E/DX2 analytically ! ! A36 A(21,19,23) 116.3266 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.8354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0083 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8248 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.8165 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.0181 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 168.873 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 159.313 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -0.7959 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 31.001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -168.8703 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -159.3382 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.7904 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -29.6364 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.9965 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -153.686 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 169.4319 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -69.9352 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,11) 45.3824 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0518 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -124.2543 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 119.5472 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -119.666 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 116.1315 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) -0.067 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 124.146 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0565 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) -116.255 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 29.7158 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) -169.3712 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) 153.7688 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) -45.3181 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -90.9121 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) 70.0009 calculate D2E/DX2 analytically ! ! D34 D(17,15,16,19) -0.001 calculate D2E/DX2 analytically ! ! D35 D(17,15,16,20) -156.0066 calculate D2E/DX2 analytically ! ! D36 D(18,15,16,19) 155.9809 calculate D2E/DX2 analytically ! ! D37 D(18,15,16,20) -0.0246 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,21) -0.1413 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,22) 178.8919 calculate D2E/DX2 analytically ! ! D40 D(18,15,17,21) -158.0084 calculate D2E/DX2 analytically ! ! D41 D(18,15,17,22) 21.0248 calculate D2E/DX2 analytically ! ! D42 D(15,16,19,21) 0.143 calculate D2E/DX2 analytically ! ! D43 D(15,16,19,23) -178.8883 calculate D2E/DX2 analytically ! ! D44 D(20,16,19,21) 158.0327 calculate D2E/DX2 analytically ! ! D45 D(20,16,19,23) -20.9986 calculate D2E/DX2 analytically ! ! D46 D(15,17,21,19) 0.2302 calculate D2E/DX2 analytically ! ! D47 D(22,17,21,19) -179.0047 calculate D2E/DX2 analytically ! ! D48 D(16,19,21,17) -0.2308 calculate D2E/DX2 analytically ! ! D49 D(23,19,21,17) 179.0026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 138. Search for a saddle point of order 1. 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 1.410355 3 6 0 1.213196 0.000000 2.068013 4 6 0 2.405602 0.659298 1.466347 5 6 0 2.405282 0.660019 -0.056106 6 6 0 1.213155 0.000176 -0.657700 7 1 0 -0.941810 -0.169179 -0.544222 8 1 0 -0.941799 -0.169176 1.954600 9 1 0 1.257390 -0.183716 3.154200 10 1 0 2.418474 1.724087 1.833812 11 1 0 3.346902 0.182097 1.848737 12 1 0 3.346851 0.184128 -0.439405 13 1 0 2.416755 1.725115 -0.422680 14 1 0 1.257359 -0.183483 -1.743874 15 6 0 1.800694 -2.012894 1.402356 16 6 0 1.801084 -2.012610 0.007911 17 6 0 0.593073 -2.767301 1.843600 18 1 0 2.659821 -1.892647 2.065888 19 6 0 0.593758 -2.766837 -0.434372 20 1 0 2.660454 -1.891733 -0.655146 21 8 0 -0.112283 -3.204023 0.704309 22 8 0 0.122403 -3.081090 2.924657 23 8 0 0.123757 -3.080222 -1.515839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410355 0.000000 3 C 2.397608 1.379985 0.000000 4 C 2.893401 2.494941 1.489466 0.000000 5 C 2.494826 2.893357 2.523604 1.522453 0.000000 6 C 1.379969 2.397623 2.725713 2.523479 1.489455 7 H 1.100821 2.176235 3.390641 3.991733 3.482650 8 H 2.176251 1.100822 2.164598 3.482794 3.991673 9 H 3.400553 2.157725 1.102500 2.208599 3.512209 10 H 3.490610 3.000135 2.116607 1.126486 2.168918 11 H 3.827890 3.380398 2.152659 1.122492 2.177954 12 H 3.380590 3.828437 3.297504 2.177987 1.122472 13 H 2.999231 3.489519 3.260082 2.168989 1.126472 14 H 2.157711 3.400556 3.816556 3.512016 2.208570 15 C 3.043163 2.700797 2.199999 2.740551 3.104368 16 C 2.700845 3.043247 2.939427 3.103477 2.740821 17 C 3.377655 2.863109 2.844797 3.894761 4.317350 18 H 3.863244 3.329637 2.382192 2.633724 3.329227 19 C 2.862973 3.378010 3.781669 4.316702 3.894618 20 H 3.329548 3.863026 3.617846 3.327679 2.633515 21 O 3.282442 3.282815 3.725902 4.673938 4.674098 22 O 4.249908 3.435289 3.378873 4.618459 5.300225 23 O 3.435237 4.250376 4.849602 5.299458 4.617962 6 7 8 9 10 6 C 0.000000 7 H 2.164586 0.000000 8 H 3.390666 2.498822 0.000000 9 H 3.816589 4.302908 2.505132 0.000000 10 H 3.260720 4.531116 3.858817 2.594466 0.000000 11 H 3.296695 4.923688 4.304365 2.490805 1.799982 12 H 2.152708 4.304466 4.924287 4.173146 2.898426 13 H 2.116437 3.857860 4.529866 4.216851 2.256493 14 H 1.102479 2.505138 4.302931 4.898074 4.217446 15 C 2.939639 3.835333 3.350453 2.590372 3.812195 16 C 2.200001 3.350606 3.835526 3.679618 4.204520 17 C 3.781525 3.848091 3.019671 2.972188 4.848170 18 H 3.618501 4.770195 3.994297 2.464077 3.632199 19 C 2.844273 3.019581 3.848762 4.471104 5.351883 20 H 2.382016 3.994473 4.770138 4.404206 4.396320 21 O 3.725419 3.384853 3.385502 4.123133 5.653918 22 O 4.849455 4.652408 3.248505 3.120202 5.436139 23 O 3.378171 3.248638 4.653337 5.611072 6.290252 11 12 13 14 15 11 H 0.000000 12 H 2.288143 0.000000 13 H 2.899210 1.800000 0.000000 14 H 4.172133 2.490533 2.594706 0.000000 15 C 2.721764 3.257237 4.205116 3.679772 0.000000 16 C 3.254985 2.723076 3.812486 2.590385 1.394445 17 C 4.035164 4.637493 5.351976 4.470723 1.490696 18 H 2.196314 3.325883 4.397756 4.404818 1.092169 19 C 4.635580 4.035807 4.847792 2.971343 2.323509 20 H 3.322862 2.197017 3.632496 2.464168 2.233200 21 O 4.974082 4.975265 5.653543 4.122280 2.359140 22 O 4.712046 5.689958 6.290336 5.610654 2.505015 23 O 5.687861 4.712009 5.435449 3.118998 3.530888 16 17 18 19 20 16 C 0.000000 17 C 2.323490 0.000000 18 H 2.233179 2.255189 0.000000 19 C 1.490674 2.277972 3.359185 0.000000 20 H 1.092142 3.359229 2.721034 2.255167 0.000000 21 O 2.359113 1.409339 3.355319 1.409334 3.355339 22 O 3.530867 1.220114 2.930592 3.406465 4.546566 23 O 2.505002 3.406465 4.546506 1.220116 2.930551 21 22 23 21 O 0.000000 22 O 2.236098 0.000000 23 O 2.236091 4.440496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821493 0.704751 1.423343 2 6 0 0.821617 -0.705604 1.423137 3 6 0 1.316022 -1.363057 0.315131 4 6 0 2.403927 -0.761174 -0.505058 5 6 0 2.404321 0.761279 -0.504250 6 6 0 1.315926 1.362656 0.315638 7 1 0 0.283184 1.248810 2.214563 8 1 0 0.283411 -1.250012 2.214189 9 1 0 1.166354 -2.449240 0.199753 10 1 0 3.381587 -1.128615 -0.082992 11 1 0 2.351729 -1.143415 -1.559172 12 1 0 2.353362 1.144727 -1.557964 13 1 0 3.381627 1.127877 -0.080673 14 1 0 1.166122 2.448834 0.200592 15 6 0 -0.282853 -0.697342 -1.041489 16 6 0 -0.282557 0.697103 -1.041526 17 6 0 -1.463827 -1.138806 -0.246137 18 1 0 0.177090 -1.360726 -1.777157 19 6 0 -1.463324 1.139166 -0.246241 20 1 0 0.177943 1.360308 -1.776966 21 8 0 -2.150164 0.000355 0.220219 22 8 0 -1.942074 -2.219949 0.055666 23 8 0 -1.941122 2.220547 0.055433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582509 0.8609221 0.6516482 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8828132372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.931650 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.918D-01 DiagD=T ESCF= 0.735032 Diff=-0.242D+02 RMSDP= 0.807D-02. It= 3 PL= 0.383D-01 DiagD=F ESCF= -1.116901 Diff=-0.185D+01 RMSDP= 0.470D-02. It= 4 PL= 0.777D-02 DiagD=F ESCF= -1.553825 Diff=-0.437D+00 RMSDP= 0.843D-03. It= 5 PL= 0.287D-02 DiagD=F ESCF= -1.420378 Diff= 0.133D+00 RMSDP= 0.475D-03. It= 6 PL= 0.169D-02 DiagD=F ESCF= -1.424360 Diff=-0.398D-02 RMSDP= 0.676D-03. It= 7 PL= 0.462D-03 DiagD=F ESCF= -1.429586 Diff=-0.523D-02 RMSDP= 0.140D-03. It= 8 PL= 0.270D-03 DiagD=F ESCF= -1.427551 Diff= 0.203D-02 RMSDP= 0.995D-04. 3-point extrapolation. It= 9 PL= 0.182D-03 DiagD=F ESCF= -1.427705 Diff=-0.154D-03 RMSDP= 0.216D-03. It= 10 PL= 0.658D-03 DiagD=F ESCF= -1.427811 Diff=-0.106D-03 RMSDP= 0.120D-03. It= 11 PL= 0.210D-03 DiagD=F ESCF= -1.427611 Diff= 0.201D-03 RMSDP= 0.900D-04. It= 12 PL= 0.154D-03 DiagD=F ESCF= -1.427737 Diff=-0.126D-03 RMSDP= 0.235D-03. It= 13 PL= 0.213D-04 DiagD=F ESCF= -1.428243 Diff=-0.506D-03 RMSDP= 0.615D-05. It= 14 PL= 0.237D-04 DiagD=F ESCF= -1.427884 Diff= 0.360D-03 RMSDP= 0.331D-05. It= 15 PL= 0.878D-05 DiagD=F ESCF= -1.427884 Diff=-0.162D-06 RMSDP= 0.246D-05. It= 16 PL= 0.244D-05 DiagD=F ESCF= -1.427884 Diff=-0.809D-07 RMSDP= 0.907D-06. It= 17 PL= 0.178D-05 DiagD=F ESCF= -1.427884 Diff= 0.691D-08 RMSDP= 0.658D-06. 3-point extrapolation. It= 18 PL= 0.127D-05 DiagD=F ESCF= -1.427884 Diff=-0.685D-08 RMSDP= 0.147D-05. It= 19 PL= 0.463D-05 DiagD=F ESCF= -1.427884 Diff=-0.425D-08 RMSDP= 0.789D-06. It= 20 PL= 0.138D-05 DiagD=F ESCF= -1.427884 Diff= 0.829D-08 RMSDP= 0.589D-06. It= 21 PL= 0.104D-05 DiagD=F ESCF= -1.427884 Diff=-0.542D-08 RMSDP= 0.146D-05. It= 22 PL= 0.234D-06 DiagD=F ESCF= -1.427884 Diff=-0.198D-07 RMSDP= 0.601D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 65 J= 49 Difference= 1.7903850128D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1693707951D-04 Energy= -0.052474796414 NIter= 23. Dipole moment= 2.220684 -0.000484 -0.801876 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55545 -1.45834 -1.44328 -1.36882 -1.23467 Alpha occ. eigenvalues -- -1.19123 -1.18532 -0.97060 -0.89564 -0.86707 Alpha occ. eigenvalues -- -0.83309 -0.81394 -0.68212 -0.66113 -0.64650 Alpha occ. eigenvalues -- -0.64452 -0.63033 -0.60005 -0.58858 -0.57214 Alpha occ. eigenvalues -- -0.55346 -0.54822 -0.54306 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47831 -0.47232 -0.45791 -0.45409 -0.44481 Alpha occ. eigenvalues -- -0.43103 -0.42489 -0.37136 -0.34394 Alpha virt. eigenvalues -- -0.03719 -0.01907 0.03058 0.05419 0.06702 Alpha virt. eigenvalues -- 0.06768 0.09046 0.10408 0.11490 0.11691 Alpha virt. eigenvalues -- 0.11831 0.12960 0.13626 0.13842 0.14088 Alpha virt. eigenvalues -- 0.14372 0.14589 0.15078 0.15319 0.15492 Alpha virt. eigenvalues -- 0.16057 0.16378 0.17800 0.18486 0.19343 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.099789 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847827 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847827 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861436 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198800 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198811 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678448 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822564 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678442 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.822562 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258287 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261914 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261929 Mulliken atomic charges: 1 1 C -0.149931 2 C -0.149923 3 C -0.099743 4 C -0.138274 5 C -0.138273 6 C -0.099789 7 H 0.152173 8 H 0.152173 9 H 0.138557 10 H 0.099603 11 H 0.088496 12 H 0.088518 13 H 0.099605 14 H 0.138564 15 C -0.198800 16 C -0.198811 17 C 0.321552 18 H 0.177436 19 C 0.321558 20 H 0.177438 21 O -0.258287 22 O -0.261914 23 O -0.261929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002242 2 C 0.002250 3 C 0.038815 4 C 0.049826 5 C 0.049850 6 C 0.038775 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.021364 16 C -0.021373 17 C 0.321552 18 H 0.000000 19 C 0.321558 20 H 0.000000 21 O -0.258287 22 O -0.261914 23 O -0.261929 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.191847 2 C -0.191911 3 C -0.112807 4 C -0.036202 5 C -0.036183 6 C -0.112851 7 H 0.145589 8 H 0.145587 9 H 0.106205 10 H 0.050196 11 H 0.035021 12 H 0.035058 13 H 0.050178 14 H 0.106203 15 C -0.124170 16 C -0.124357 17 C 1.108502 18 H 0.125539 19 C 1.108529 20 H 0.125543 21 O -0.800729 22 O -0.705395 23 O -0.705394 Sum of APT charges= 0.00031 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046258 2 C -0.046323 3 C -0.006601 4 C 0.049014 5 C 0.049054 6 C -0.006648 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.001368 16 C 0.001186 17 C 1.108502 18 H 0.000000 19 C 1.108529 20 H 0.000000 21 O -0.800729 22 O -0.705395 23 O -0.705394 Sum of APT charges= 0.00031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009512 -0.000010618 -0.000004352 2 6 0.000023302 -0.000017415 0.000013088 3 6 -0.003027619 0.010324108 0.003395521 4 6 0.000020572 -0.000001142 0.000004515 5 6 -0.000009042 -0.000028731 0.000012854 6 6 -0.003024265 0.010335326 -0.003406918 7 1 0.000004319 -0.000001913 -0.000000668 8 1 0.000005832 0.000005495 -0.000000725 9 1 -0.000003507 0.000007439 -0.000007921 10 1 -0.000004488 0.000002716 -0.000001526 11 1 -0.000002009 0.000003178 -0.000002142 12 1 0.000001615 -0.000003498 0.000004162 13 1 0.000009174 0.000017112 0.000006604 14 1 -0.000006130 -0.000001066 -0.000007391 15 6 0.003003836 -0.010316995 -0.003359968 16 6 0.002993027 -0.010297249 0.003354566 17 6 0.000014309 -0.000001944 -0.000000297 18 1 -0.000002970 0.000001532 -0.000015755 19 6 0.000010638 -0.000012091 -0.000001310 20 1 0.000019300 -0.000007017 0.000013112 21 8 -0.000009896 -0.000000194 0.000006253 22 8 -0.000003067 0.000000874 -0.000006521 23 8 -0.000003419 0.000002093 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.010335326 RMS 0.002712980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003526221 RMS 0.000797090 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02433 0.00130 0.00726 0.00764 0.00796 Eigenvalues --- 0.00954 0.01111 0.01203 0.01261 0.01383 Eigenvalues --- 0.01496 0.01704 0.01941 0.02055 0.02452 Eigenvalues --- 0.02668 0.02985 0.03317 0.03749 0.04181 Eigenvalues --- 0.04405 0.04515 0.05444 0.07062 0.07628 Eigenvalues --- 0.08465 0.08470 0.08738 0.09636 0.10687 Eigenvalues --- 0.10798 0.11228 0.11267 0.12343 0.14347 Eigenvalues --- 0.16693 0.17135 0.17137 0.21791 0.28565 Eigenvalues --- 0.30399 0.30777 0.31317 0.31436 0.31948 Eigenvalues --- 0.32521 0.33853 0.34473 0.35473 0.36259 Eigenvalues --- 0.36396 0.37998 0.39113 0.39562 0.39654 Eigenvalues --- 0.40862 0.43995 0.49870 0.58283 0.63132 Eigenvalues --- 0.67564 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.08652 -0.08178 0.00060 0.13557 -0.08179 R6 R7 R8 R9 R10 1 0.00060 0.13562 -0.01223 -0.00841 0.35955 R11 R12 R13 R14 R15 1 0.15953 0.10295 0.00252 0.00161 -0.00012 R16 R17 R18 R19 R20 1 0.16337 -0.02418 -0.01225 -0.00012 0.00161 R21 R22 R23 R24 R25 1 0.16335 -0.02442 -0.00842 0.35965 0.15939 R26 R27 R28 R29 R30 1 0.10300 0.22892 0.02798 0.02813 0.22913 R31 R32 R33 R34 R35 1 -0.09112 0.00505 -0.00665 0.00507 -0.00664 R36 R37 R38 R39 A1 1 0.00343 -0.00299 0.00343 -0.00299 0.01504 A2 A3 A4 A5 A6 1 -0.03360 0.01846 0.01501 -0.03359 0.01847 A7 A8 A9 A10 A11 1 0.03402 0.02302 0.00033 0.01646 -0.01165 A12 A13 A14 A15 A16 1 0.00146 -0.00920 0.00087 0.00053 0.01648 A17 A18 A19 A20 A21 1 0.00084 -0.00919 0.00143 -0.01162 0.00054 A22 A23 A24 A25 A26 1 0.03406 0.02304 0.00035 0.01506 0.05342 A27 A28 A29 A30 A31 1 0.01315 0.01502 0.05342 0.01306 -0.01088 A32 A33 A34 A35 A36 1 0.00483 0.00610 -0.01086 0.00483 0.00609 A37 D1 D2 D3 D4 1 -0.00811 -0.00005 -0.00139 0.00130 -0.00005 D5 D6 D7 D8 D9 1 0.13913 -0.05414 0.14328 -0.04999 -0.13911 D10 D11 D12 D13 D14 1 0.05411 -0.14326 0.04996 0.13242 0.12297 D15 D16 D17 D18 D19 1 0.11790 -0.05697 -0.06642 -0.07149 -0.00006 D20 D21 D22 D23 D24 1 -0.01478 -0.01063 0.01056 -0.00416 -0.00001 D25 D26 D27 D28 D29 1 0.01471 -0.00001 0.00414 -0.13235 0.05708 D30 D31 D32 D33 D34 1 -0.11788 0.07155 -0.12294 0.06650 -0.00004 D35 D36 D37 D38 D39 1 -0.20761 0.20762 0.00005 0.03023 0.03469 D40 D41 D42 D43 D44 1 -0.17272 -0.16826 -0.03017 -0.03455 0.17271 D45 D46 D47 D48 D49 1 0.16833 -0.04903 -0.05258 0.04901 0.05249 RFO step: Lambda0=2.452829213D-03 Lambda=-4.29529132D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.01936332 RMS(Int)= 0.00053005 Iteration 2 RMS(Cart)= 0.00051551 RMS(Int)= 0.00028665 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66518 0.00049 0.00000 -0.02288 -0.02280 2.64239 R2 2.60776 -0.00091 0.00000 0.02182 0.02167 2.62943 R3 2.08025 0.00000 0.00000 -0.00029 -0.00029 2.07996 R4 5.10386 0.00195 0.00000 0.00685 0.00716 5.11102 R5 2.60779 -0.00092 0.00000 0.02179 0.02164 2.62943 R6 2.08025 -0.00001 0.00000 -0.00029 -0.00029 2.07996 R7 5.10377 0.00194 0.00000 0.00694 0.00725 5.11102 R8 2.81468 -0.00079 0.00000 0.00181 0.00174 2.81642 R9 2.08342 -0.00102 0.00000 -0.00038 -0.00030 2.08312 R10 4.15740 0.00353 0.00000 -0.07731 -0.07743 4.07997 R11 5.37589 0.00142 0.00000 -0.03741 -0.03745 5.33844 R12 4.50169 0.00164 0.00000 0.02709 0.02684 4.52853 R13 2.87702 0.00047 0.00000 0.00098 0.00107 2.87809 R14 2.12875 0.00000 0.00000 -0.00064 -0.00064 2.12811 R15 2.12120 -0.00001 0.00000 -0.00021 -0.00021 2.12099 R16 5.17889 0.00143 0.00000 -0.03374 -0.03372 5.14517 R17 4.97702 0.00022 0.00000 0.05017 0.05035 5.02737 R18 2.81466 -0.00077 0.00000 0.00184 0.00176 2.81643 R19 2.12116 0.00000 0.00000 -0.00018 -0.00019 2.12098 R20 2.12872 0.00001 0.00000 -0.00062 -0.00062 2.12811 R21 5.17940 0.00142 0.00000 -0.03414 -0.03411 5.14529 R22 4.97662 0.00023 0.00000 0.05068 0.05085 5.02747 R23 2.08338 -0.00101 0.00000 -0.00034 -0.00026 2.08312 R24 4.15740 0.00352 0.00000 -0.07740 -0.07752 4.07988 R25 5.37490 0.00142 0.00000 -0.03652 -0.03656 5.33834 R26 4.50136 0.00165 0.00000 0.02732 0.02707 4.52843 R27 4.89509 0.00188 0.00000 -0.06572 -0.06587 4.82922 R28 5.14339 0.00003 0.00000 -0.00930 -0.00928 5.13411 R29 5.14587 0.00003 0.00000 -0.01135 -0.01131 5.13455 R30 4.89512 0.00187 0.00000 -0.06589 -0.06604 4.82908 R31 2.63512 -0.00103 0.00000 0.02371 0.02381 2.65893 R32 2.81701 -0.00095 0.00000 -0.00314 -0.00304 2.81397 R33 2.06390 -0.00068 0.00000 0.00101 0.00109 2.06499 R34 2.81697 -0.00095 0.00000 -0.00310 -0.00300 2.81397 R35 2.06385 -0.00066 0.00000 0.00105 0.00113 2.06498 R36 2.66326 0.00008 0.00000 -0.00051 -0.00073 2.66253 R37 2.30568 0.00000 0.00000 0.00081 0.00081 2.30649 R38 2.66326 0.00008 0.00000 -0.00051 -0.00072 2.66253 R39 2.30568 0.00000 0.00000 0.00081 0.00081 2.30649 A1 2.06758 0.00028 0.00000 -0.00459 -0.00480 2.06279 A2 2.08792 -0.00012 0.00000 0.01115 0.01127 2.09918 A3 2.11359 -0.00014 0.00000 -0.00583 -0.00573 2.10786 A4 2.06754 0.00030 0.00000 -0.00454 -0.00475 2.06279 A5 2.08794 -0.00013 0.00000 0.01112 0.01124 2.09918 A6 2.11358 -0.00015 0.00000 -0.00583 -0.00573 2.10785 A7 2.10748 -0.00013 0.00000 -0.01304 -0.01369 2.09379 A8 2.09990 0.00025 0.00000 -0.00523 -0.00547 2.09443 A9 2.02599 0.00027 0.00000 0.00302 0.00270 2.02869 A10 1.98667 0.00021 0.00000 -0.00500 -0.00525 1.98142 A11 1.87106 -0.00005 0.00000 0.00393 0.00402 1.87508 A12 1.92362 -0.00009 0.00000 -0.00169 -0.00164 1.92198 A13 1.90261 -0.00015 0.00000 0.00098 0.00092 1.90354 A14 1.91882 0.00003 0.00000 0.00045 0.00064 1.91945 A15 1.85577 0.00004 0.00000 0.00191 0.00189 1.85766 A16 1.98653 0.00022 0.00000 -0.00489 -0.00512 1.98141 A17 1.91888 0.00002 0.00000 0.00041 0.00059 1.91947 A18 1.90272 -0.00016 0.00000 0.00088 0.00082 1.90354 A19 1.92372 -0.00009 0.00000 -0.00176 -0.00171 1.92200 A20 1.87087 -0.00005 0.00000 0.00408 0.00416 1.87503 A21 1.85584 0.00004 0.00000 0.00186 0.00184 1.85768 A22 2.10736 -0.00014 0.00000 -0.01295 -0.01360 2.09376 A23 2.09993 0.00025 0.00000 -0.00526 -0.00550 2.09443 A24 2.02599 0.00028 0.00000 0.00302 0.00270 2.02869 A25 1.87164 0.00028 0.00000 -0.00363 -0.00376 1.86788 A26 2.22345 0.00009 0.00000 -0.02010 -0.02132 2.20213 A27 2.10963 0.00011 0.00000 -0.00495 -0.00627 2.10337 A28 1.87169 0.00027 0.00000 -0.00366 -0.00380 1.86788 A29 2.22353 0.00008 0.00000 -0.02017 -0.02139 2.20214 A30 2.10967 0.00012 0.00000 -0.00496 -0.00628 2.10338 A31 1.89968 -0.00020 0.00000 0.00266 0.00285 1.90253 A32 2.35311 0.00010 0.00000 -0.00067 -0.00077 2.35233 A33 2.03029 0.00010 0.00000 -0.00191 -0.00201 2.02828 A34 1.89968 -0.00020 0.00000 0.00266 0.00286 1.90253 A35 2.35312 0.00010 0.00000 -0.00068 -0.00079 2.35233 A36 2.03028 0.00010 0.00000 -0.00190 -0.00200 2.02828 A37 1.88208 -0.00015 0.00000 0.00195 0.00182 1.88390 D1 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00000 D2 -2.96400 -0.00010 0.00000 -0.00394 -0.00403 -2.96803 D3 2.96386 0.00010 0.00000 0.00412 0.00421 2.96806 D4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D5 -0.54137 0.00084 0.00000 -0.04744 -0.04720 -0.58857 D6 2.94739 -0.00053 0.00000 0.00306 0.00301 2.95040 D7 2.78054 0.00073 0.00000 -0.05327 -0.05308 2.72746 D8 -0.01389 -0.00064 0.00000 -0.00277 -0.00287 -0.01676 D9 0.54107 -0.00083 0.00000 0.04766 0.04742 0.58849 D10 -2.94734 0.00053 0.00000 -0.00309 -0.00304 -2.95039 D11 -2.78098 -0.00072 0.00000 0.05361 0.05342 -2.72756 D12 0.01380 0.00064 0.00000 0.00286 0.00295 0.01675 D13 -0.51725 0.00082 0.00000 -0.04582 -0.04555 -0.56281 D14 1.58819 0.00073 0.00000 -0.04496 -0.04487 1.54332 D15 -2.68233 0.00070 0.00000 -0.04139 -0.04125 -2.72358 D16 2.95715 -0.00049 0.00000 0.00428 0.00448 2.96162 D17 -1.22060 -0.00058 0.00000 0.00514 0.00516 -1.21544 D18 0.79207 -0.00061 0.00000 0.00872 0.00878 0.80085 D19 -0.00090 0.00000 0.00000 0.00077 0.00077 -0.00014 D20 -2.16865 -0.00006 0.00000 0.00638 0.00633 -2.16232 D21 2.08649 -0.00003 0.00000 0.00341 0.00331 2.08980 D22 -2.08857 0.00004 0.00000 -0.00168 -0.00158 -2.09015 D23 2.02688 -0.00003 0.00000 0.00393 0.00398 2.03086 D24 -0.00117 0.00001 0.00000 0.00096 0.00096 -0.00021 D25 2.16676 0.00006 0.00000 -0.00480 -0.00475 2.16201 D26 -0.00099 0.00000 0.00000 0.00081 0.00081 -0.00017 D27 -2.02903 0.00003 0.00000 -0.00216 -0.00220 -2.03124 D28 0.51864 -0.00083 0.00000 0.04466 0.04439 0.56303 D29 -2.95608 0.00049 0.00000 -0.00521 -0.00541 -2.96149 D30 2.68377 -0.00070 0.00000 0.04019 0.04006 2.72383 D31 -0.79095 0.00061 0.00000 -0.00968 -0.00974 -0.80069 D32 -1.58672 -0.00073 0.00000 0.04374 0.04365 -1.54306 D33 1.22175 0.00058 0.00000 -0.00613 -0.00615 1.21560 D34 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D35 -2.72283 -0.00125 0.00000 0.07330 0.07264 -2.65019 D36 2.72238 0.00125 0.00000 -0.07288 -0.07222 2.65016 D37 -0.00043 0.00000 0.00000 0.00038 0.00038 -0.00005 D38 -0.00247 0.00016 0.00000 -0.00303 -0.00305 -0.00552 D39 3.12225 0.00039 0.00000 0.00348 0.00344 3.12569 D40 -2.75777 -0.00097 0.00000 0.06857 0.06869 -2.68908 D41 0.36695 -0.00075 0.00000 0.07508 0.07517 0.44213 D42 0.00250 -0.00016 0.00000 0.00298 0.00299 0.00549 D43 -3.12219 -0.00039 0.00000 -0.00361 -0.00356 -3.12575 D44 2.75819 0.00097 0.00000 -0.06895 -0.06908 2.68911 D45 -0.36650 0.00074 0.00000 -0.07554 -0.07563 -0.44213 D46 0.00402 -0.00027 0.00000 0.00490 0.00493 0.00895 D47 -3.12422 -0.00045 0.00000 -0.00026 -0.00020 -3.12442 D48 -0.00403 0.00027 0.00000 -0.00487 -0.00491 -0.00894 D49 3.12418 0.00045 0.00000 0.00034 0.00028 3.12446 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.098138 0.001800 NO RMS Displacement 0.019520 0.001200 NO Predicted change in Energy= 1.070908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009336 0.017252 0.005965 2 6 0 -0.009394 0.017047 1.404255 3 6 0 1.216369 -0.021642 2.061597 4 6 0 2.401815 0.658211 1.466818 5 6 0 2.401833 0.658526 -0.056203 6 6 0 1.216485 -0.021248 -0.651278 7 1 0 -0.950297 -0.117246 -0.548984 8 1 0 -0.950400 -0.117643 1.959083 9 1 0 1.253682 -0.204490 3.148027 10 1 0 2.400303 1.722513 1.834875 11 1 0 3.347563 0.190952 1.850178 12 1 0 3.347660 0.191594 -0.439749 13 1 0 2.400110 1.722976 -0.423829 14 1 0 1.253895 -0.203760 -1.737761 15 6 0 1.797068 -1.995840 1.408357 16 6 0 1.797140 -1.995624 0.001312 17 6 0 0.602304 -2.770483 1.844082 18 1 0 2.676053 -1.922156 2.053376 19 6 0 0.602411 -2.770112 -0.434778 20 1 0 2.676175 -1.921697 -0.643601 21 8 0 -0.097008 -3.214967 0.704546 22 8 0 0.132748 -3.091457 2.923998 23 8 0 0.132936 -3.090697 -1.514845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.393635 1.391435 0.000000 4 C 2.891119 2.495784 1.490384 0.000000 5 C 2.495763 2.891099 2.520522 1.523021 0.000000 6 C 1.391434 2.393629 2.712875 2.520516 1.490388 7 H 1.100666 2.172205 3.393923 3.987662 3.475835 8 H 2.172204 1.100667 2.171316 3.475862 3.987641 9 H 3.393662 2.164528 1.102341 2.211092 3.511430 10 H 3.472634 2.983402 2.120184 1.126147 2.169850 11 H 3.834067 3.390908 2.152181 1.122379 2.178834 12 H 3.390941 3.834140 3.293115 2.178842 1.122373 13 H 2.983228 3.472434 3.259183 2.169855 1.126146 14 H 2.164527 3.393658 3.803905 3.511415 2.211094 15 C 3.046693 2.704633 2.159026 2.722706 3.091333 16 C 2.704635 3.046746 2.911816 3.091307 2.722770 17 C 3.394738 2.887550 2.824980 3.890567 4.313640 18 H 3.894164 3.375425 2.396393 2.660367 3.344465 19 C 2.887540 3.394790 3.763365 4.313620 3.890604 20 H 3.375415 3.894191 3.613771 3.344408 2.660423 21 O 3.308012 3.308048 3.709969 4.671904 4.671927 22 O 4.266049 3.463036 3.367749 4.618663 5.300256 23 O 3.463011 4.266084 4.835686 5.300230 4.618680 6 7 8 9 10 6 C 0.000000 7 H 2.171319 0.000000 8 H 3.393916 2.508068 0.000000 9 H 3.803903 4.305000 2.505814 0.000000 10 H 3.259307 4.504888 3.824762 2.598547 0.000000 11 H 3.292993 4.931791 4.310403 2.495021 1.800893 12 H 2.152197 4.310423 4.931870 4.172981 2.900882 13 H 2.120146 3.824566 4.504671 4.217532 2.258704 14 H 1.102341 2.505820 4.304996 4.885788 4.217642 15 C 2.911732 3.861129 3.373352 2.555515 3.791037 16 C 2.158980 3.373357 3.861173 3.661328 4.189308 17 C 3.763287 3.895767 3.075984 2.951082 4.839411 18 H 3.613716 4.814602 4.051706 2.484307 3.661611 19 C 2.824927 3.075978 3.895817 4.454555 5.344850 20 H 2.396343 4.051703 4.814626 4.398719 4.415792 21 O 3.709901 3.448959 3.448994 4.105842 5.647382 22 O 4.835624 4.698992 3.308752 3.105038 5.431602 23 O 3.367691 3.308729 4.699026 5.597199 6.287175 11 12 13 14 15 11 H 0.000000 12 H 2.289927 0.000000 13 H 2.901011 1.800898 0.000000 14 H 4.172834 2.494993 2.598565 0.000000 15 C 2.716856 3.256486 4.189291 3.661235 0.000000 16 C 3.256260 2.717089 3.791082 2.555439 1.407044 17 C 4.038141 4.639694 5.344782 4.454462 1.489090 18 H 2.226532 3.336865 4.415844 4.398652 1.092746 19 C 4.639481 4.038331 4.839388 2.950993 2.328915 20 H 3.336612 2.226757 3.661714 2.484225 2.233575 21 O 4.977734 4.977933 5.647310 4.105749 2.359904 22 O 4.718298 5.694636 6.287101 5.597120 2.503498 23 O 5.694420 4.718444 5.431559 3.104939 3.537393 16 17 18 19 20 16 C 0.000000 17 C 2.328914 0.000000 18 H 2.233574 2.250310 0.000000 19 C 1.489088 2.278860 3.348123 0.000000 20 H 1.092740 3.348126 2.696977 2.250314 0.000000 21 O 2.359901 1.408952 3.343737 1.408951 3.343740 22 O 3.537392 1.220543 2.931492 3.406643 4.534878 23 O 2.503496 3.406645 4.534880 1.220543 2.931500 21 22 23 21 O 0.000000 22 O 2.234728 0.000000 23 O 2.234729 4.438843 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842940 -0.699140 1.436040 2 6 0 -0.842982 0.699150 1.436048 3 6 0 -1.300091 1.356440 0.298017 4 6 0 -2.398790 0.761483 -0.514468 5 6 0 -2.398810 -0.761538 -0.514398 6 6 0 -1.300008 -1.356435 0.297997 7 1 0 -0.341664 -1.254020 2.243688 8 1 0 -0.341713 1.254048 2.243689 9 1 0 -1.147832 2.442900 0.190422 10 1 0 -3.372894 1.129353 -0.085516 11 1 0 -2.350894 1.144880 -1.568246 12 1 0 -2.351106 -1.145047 -1.568138 13 1 0 -3.372832 -1.129351 -0.085214 14 1 0 -1.147703 -2.442888 0.190390 15 6 0 0.274637 0.703519 -1.026867 16 6 0 0.274665 -0.703525 -1.026883 17 6 0 1.463913 1.139438 -0.243932 18 1 0 -0.146067 1.348483 -1.802188 19 6 0 1.463942 -1.139421 -0.243941 20 1 0 -0.146049 -1.348494 -1.802187 21 8 0 2.152091 0.000015 0.217880 22 8 0 1.946285 2.219434 0.057154 23 8 0 1.946316 -2.219409 0.057170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581896 0.8604730 0.6523945 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.8526638734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 205.689487 Diff= 0.201D+03 RMSDP= 0.188D+00. It= 2 PL= 0.126D+00 DiagD=T ESCF= 32.926922 Diff=-0.173D+03 RMSDP= 0.352D-01. It= 3 PL= 0.475D-01 DiagD=T ESCF= 5.306391 Diff=-0.276D+02 RMSDP= 0.222D-01. It= 4 PL= 0.283D-01 DiagD=F ESCF= -3.149996 Diff=-0.846D+01 RMSDP= 0.479D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.250642 Diff= 0.190D+01 RMSDP= 0.228D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.352675 Diff=-0.102D+00 RMSDP= 0.362D-02. It= 7 PL= 0.330D-02 DiagD=F ESCF= -1.506552 Diff=-0.154D+00 RMSDP= 0.355D-03. It= 8 PL= 0.998D-03 DiagD=F ESCF= -1.402118 Diff= 0.104D+00 RMSDP= 0.223D-03. It= 9 PL= 0.535D-03 DiagD=F ESCF= -1.403086 Diff=-0.967D-03 RMSDP= 0.241D-03. It= 10 PL= 0.783D-04 DiagD=F ESCF= -1.403832 Diff=-0.746D-03 RMSDP= 0.212D-04. It= 11 PL= 0.444D-04 DiagD=F ESCF= -1.403433 Diff= 0.398D-03 RMSDP= 0.146D-04. It= 12 PL= 0.276D-04 DiagD=F ESCF= -1.403437 Diff=-0.359D-05 RMSDP= 0.246D-04. It= 13 PL= 0.751D-05 DiagD=F ESCF= -1.403443 Diff=-0.649D-05 RMSDP= 0.377D-05. It= 14 PL= 0.587D-05 DiagD=F ESCF= -1.403440 Diff= 0.338D-05 RMSDP= 0.252D-05. It= 15 PL= 0.408D-05 DiagD=F ESCF= -1.403440 Diff=-0.989D-07 RMSDP= 0.489D-05. It= 16 PL= 0.104D-05 DiagD=F ESCF= -1.403440 Diff=-0.239D-06 RMSDP= 0.667D-06. It= 17 PL= 0.963D-06 DiagD=F ESCF= -1.403440 Diff= 0.130D-06 RMSDP= 0.430D-06. It= 18 PL= 0.687D-06 DiagD=F ESCF= -1.403440 Diff=-0.286D-08 RMSDP= 0.101D-05. It= 19 PL= 0.193D-06 DiagD=F ESCF= -1.403440 Diff=-0.979D-08 RMSDP= 0.887D-07. Energy= -0.051576491195 NIter= 20. Dipole moment= -2.297912 -0.000017 -0.759568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001559529 -0.000149649 0.001567370 2 6 -0.001555641 -0.000150071 -0.001564564 3 6 0.001387262 0.000103940 0.001078316 4 6 0.000139332 0.000420596 -0.000084221 5 6 0.000131420 0.000417819 0.000084622 6 6 0.001390116 0.000107943 -0.001084402 7 1 -0.000027770 0.000162447 0.000000899 8 1 -0.000027613 0.000164315 -0.000000994 9 1 -0.000048343 0.000143435 0.000157840 10 1 0.000048849 0.000010002 -0.000009507 11 1 -0.000007315 -0.000002106 -0.000026519 12 1 -0.000006608 -0.000004447 0.000026873 13 1 0.000052187 0.000012310 0.000010032 14 1 -0.000048780 0.000143929 -0.000159048 15 6 0.000036445 -0.000261905 0.001400703 16 6 0.000033099 -0.000251616 -0.001395105 17 6 -0.000128167 -0.000310445 0.000194825 18 1 0.000181986 -0.000145307 0.000116460 19 6 -0.000130883 -0.000309518 -0.000195533 20 1 0.000186466 -0.000146687 -0.000118146 21 8 -0.000061937 -0.000004764 -0.000000031 22 8 0.000007313 0.000025569 -0.000003011 23 8 0.000008109 0.000024210 0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567370 RMS 0.000552571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001599916 RMS 0.000272582 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03237 0.00130 0.00736 0.00764 0.00796 Eigenvalues --- 0.00955 0.01125 0.01261 0.01310 0.01383 Eigenvalues --- 0.01496 0.01704 0.01940 0.02075 0.02447 Eigenvalues --- 0.02668 0.02985 0.03316 0.03749 0.04181 Eigenvalues --- 0.04404 0.04515 0.05441 0.07048 0.07614 Eigenvalues --- 0.08461 0.08464 0.08737 0.09634 0.10678 Eigenvalues --- 0.10785 0.11219 0.11265 0.12343 0.14342 Eigenvalues --- 0.16685 0.17127 0.17135 0.21787 0.28548 Eigenvalues --- 0.30394 0.30773 0.31316 0.31435 0.31946 Eigenvalues --- 0.32519 0.33852 0.34454 0.35472 0.36256 Eigenvalues --- 0.36381 0.37982 0.39108 0.39548 0.39653 Eigenvalues --- 0.40690 0.43986 0.49853 0.58263 0.63127 Eigenvalues --- 0.67447 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09369 -0.09149 0.00077 0.13253 -0.09150 R6 R7 R8 R9 R10 1 0.00077 0.13252 -0.01313 -0.01007 0.36008 R11 R12 R13 R14 R15 1 0.14973 0.10464 0.00292 0.00162 0.00007 R16 R17 R18 R19 R20 1 0.15613 -0.03162 -0.01313 0.00007 0.00162 R21 R22 R23 R24 R25 1 0.15619 -0.03170 -0.01007 0.36010 0.14958 R26 R27 R28 R29 R30 1 0.10461 0.22300 0.02090 0.02128 0.22302 R31 R32 R33 R34 R35 1 -0.10195 0.00330 -0.00865 0.00329 -0.00865 R36 R37 R38 R39 A1 1 0.00472 -0.00302 0.00472 -0.00302 0.01517 A2 A3 A4 A5 A6 1 -0.03580 0.01951 0.01517 -0.03580 0.01951 A7 A8 A9 A10 A11 1 0.03994 0.02571 0.00204 0.01649 -0.01291 A12 A13 A14 A15 A16 1 0.00286 -0.00846 0.00028 0.00027 0.01648 A17 A18 A19 A20 A21 1 0.00028 -0.00845 0.00288 -0.01292 0.00027 A22 A23 A24 A25 A26 1 0.03992 0.02571 0.00206 0.01745 0.06030 A27 A28 A29 A30 A31 1 0.02034 0.01746 0.06031 0.02034 -0.01281 A32 A33 A34 A35 A36 1 0.00613 0.00673 -0.01281 0.00613 0.00672 A37 D1 D2 D3 D4 1 -0.00876 -0.00004 0.00508 -0.00513 -0.00002 D5 D6 D7 D8 D9 1 0.13663 -0.05782 0.14748 -0.04697 -0.13665 D10 D11 D12 D13 D14 1 0.05781 -0.14752 0.04695 0.12988 0.12060 D15 D16 D17 D18 D19 1 0.11524 -0.06232 -0.07160 -0.07697 -0.00013 D20 D21 D22 D23 D24 1 -0.01616 -0.01177 0.01148 -0.00455 -0.00016 D25 D26 D27 D28 D29 1 0.01587 -0.00015 0.00424 -0.12969 0.06250 D30 D31 D32 D33 D34 1 -0.11504 0.07715 -0.12039 0.07180 -0.00001 D35 D36 D37 D38 D39 1 -0.20667 0.20660 -0.00006 0.03063 0.03559 D40 D41 D42 D43 D44 1 -0.17549 -0.17053 -0.03061 -0.03555 0.17556 D45 D46 D47 D48 D49 1 0.17063 -0.04988 -0.05383 0.04988 0.05380 RFO step: Lambda0=4.136542980D-06 Lambda=-3.93212686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302349 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64239 -0.00061 0.00000 -0.00200 -0.00200 2.64039 R2 2.62943 0.00160 0.00000 0.00286 0.00286 2.63229 R3 2.07996 0.00000 0.00000 -0.00009 -0.00009 2.07987 R4 5.11102 0.00041 0.00000 0.00236 0.00236 5.11338 R5 2.62943 0.00160 0.00000 0.00285 0.00285 2.63229 R6 2.07996 0.00000 0.00000 -0.00009 -0.00009 2.07987 R7 5.11102 0.00041 0.00000 0.00239 0.00239 5.11340 R8 2.81642 0.00021 0.00000 0.00025 0.00025 2.81667 R9 2.08312 0.00010 0.00000 0.00003 0.00003 2.08316 R10 4.07997 -0.00018 0.00000 0.00614 0.00614 4.08611 R11 5.33844 0.00018 0.00000 0.01287 0.01287 5.35131 R12 4.52853 -0.00010 0.00000 0.00489 0.00489 4.53342 R13 2.87809 0.00019 0.00000 -0.00012 -0.00012 2.87797 R14 2.12811 0.00001 0.00000 -0.00008 -0.00008 2.12803 R15 2.12099 -0.00004 0.00000 0.00007 0.00007 2.12106 R16 5.14517 0.00009 0.00000 0.00980 0.00980 5.15496 R17 5.02737 0.00023 0.00000 0.00981 0.00980 5.03717 R18 2.81643 0.00021 0.00000 0.00025 0.00025 2.81667 R19 2.12098 -0.00004 0.00000 0.00008 0.00008 2.12106 R20 2.12811 0.00001 0.00000 -0.00007 -0.00007 2.12803 R21 5.14529 0.00009 0.00000 0.00964 0.00964 5.15493 R22 5.02747 0.00023 0.00000 0.00972 0.00972 5.03719 R23 2.08312 0.00010 0.00000 0.00003 0.00003 2.08316 R24 4.07988 -0.00018 0.00000 0.00620 0.00621 4.08609 R25 5.33834 0.00018 0.00000 0.01302 0.01302 5.35136 R26 4.52843 -0.00010 0.00000 0.00497 0.00497 4.53340 R27 4.82922 0.00006 0.00000 0.01028 0.01028 4.83950 R28 5.13411 0.00013 0.00000 0.00865 0.00865 5.14276 R29 5.13455 0.00013 0.00000 0.00807 0.00807 5.14262 R30 4.82908 0.00006 0.00000 0.01044 0.01044 4.83951 R31 2.65893 0.00143 0.00000 0.00263 0.00263 2.66156 R32 2.81397 0.00013 0.00000 0.00018 0.00018 2.81415 R33 2.06499 0.00022 0.00000 0.00033 0.00033 2.06533 R34 2.81397 0.00014 0.00000 0.00018 0.00019 2.81415 R35 2.06498 0.00022 0.00000 0.00035 0.00035 2.06533 R36 2.66253 0.00022 0.00000 0.00001 0.00001 2.66255 R37 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R38 2.66253 0.00022 0.00000 0.00002 0.00002 2.66255 R39 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 A1 2.06279 0.00006 0.00000 0.00052 0.00051 2.06330 A2 2.09918 -0.00002 0.00000 0.00091 0.00091 2.10009 A3 2.10786 0.00000 0.00000 -0.00068 -0.00069 2.10717 A4 2.06279 0.00006 0.00000 0.00051 0.00050 2.06330 A5 2.09918 -0.00002 0.00000 0.00092 0.00091 2.10009 A6 2.10785 0.00000 0.00000 -0.00067 -0.00068 2.10717 A7 2.09379 -0.00013 0.00000 -0.00070 -0.00070 2.09309 A8 2.09443 0.00008 0.00000 -0.00054 -0.00054 2.09389 A9 2.02869 0.00007 0.00000 0.00032 0.00032 2.02901 A10 1.98142 0.00016 0.00000 0.00057 0.00057 1.98199 A11 1.87508 0.00002 0.00000 0.00041 0.00041 1.87549 A12 1.92198 -0.00012 0.00000 -0.00074 -0.00074 1.92124 A13 1.90354 -0.00014 0.00000 0.00020 0.00020 1.90374 A14 1.91945 0.00003 0.00000 -0.00053 -0.00053 1.91892 A15 1.85766 0.00005 0.00000 0.00009 0.00009 1.85776 A16 1.98141 0.00016 0.00000 0.00058 0.00058 1.98199 A17 1.91947 0.00003 0.00000 -0.00055 -0.00055 1.91892 A18 1.90354 -0.00014 0.00000 0.00019 0.00020 1.90374 A19 1.92200 -0.00012 0.00000 -0.00077 -0.00077 1.92123 A20 1.87503 0.00002 0.00000 0.00047 0.00047 1.87550 A21 1.85768 0.00005 0.00000 0.00008 0.00008 1.85776 A22 2.09376 -0.00013 0.00000 -0.00066 -0.00066 2.09309 A23 2.09443 0.00008 0.00000 -0.00054 -0.00054 2.09389 A24 2.02869 0.00007 0.00000 0.00032 0.00032 2.02900 A25 1.86788 -0.00013 0.00000 -0.00040 -0.00040 1.86748 A26 2.20213 -0.00001 0.00000 -0.00052 -0.00052 2.20161 A27 2.10337 0.00011 0.00000 -0.00027 -0.00027 2.10310 A28 1.86788 -0.00013 0.00000 -0.00040 -0.00041 1.86748 A29 2.20214 -0.00001 0.00000 -0.00053 -0.00053 2.20161 A30 2.10338 0.00011 0.00000 -0.00029 -0.00029 2.10309 A31 1.90253 -0.00002 0.00000 0.00022 0.00022 1.90276 A32 2.35233 -0.00001 0.00000 -0.00021 -0.00021 2.35212 A33 2.02828 0.00003 0.00000 -0.00001 -0.00001 2.02827 A34 1.90253 -0.00002 0.00000 0.00023 0.00023 1.90276 A35 2.35233 -0.00001 0.00000 -0.00021 -0.00021 2.35212 A36 2.02828 0.00003 0.00000 -0.00001 -0.00001 2.02827 A37 1.88390 0.00029 0.00000 0.00035 0.00035 1.88426 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.96803 -0.00022 0.00000 -0.00477 -0.00477 -2.97280 D3 2.96806 0.00022 0.00000 0.00476 0.00476 2.97282 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.58857 0.00021 0.00000 0.00098 0.00098 -0.58759 D6 2.95040 0.00014 0.00000 0.00345 0.00345 2.95385 D7 2.72746 0.00000 0.00000 -0.00396 -0.00396 2.72350 D8 -0.01676 -0.00008 0.00000 -0.00149 -0.00149 -0.01824 D9 0.58849 -0.00021 0.00000 -0.00090 -0.00089 0.58760 D10 -2.95039 -0.00014 0.00000 -0.00345 -0.00345 -2.95384 D11 -2.72756 0.00000 0.00000 0.00407 0.00407 -2.72349 D12 0.01675 0.00008 0.00000 0.00151 0.00151 0.01826 D13 -0.56281 0.00018 0.00000 0.00075 0.00075 -0.56206 D14 1.54332 0.00012 0.00000 0.00165 0.00165 1.54497 D15 -2.72358 0.00012 0.00000 0.00160 0.00160 -2.72198 D16 2.96162 0.00010 0.00000 0.00340 0.00340 2.96502 D17 -1.21544 0.00004 0.00000 0.00429 0.00429 -1.21114 D18 0.80085 0.00005 0.00000 0.00424 0.00424 0.80510 D19 -0.00014 0.00000 0.00000 0.00019 0.00019 0.00005 D20 -2.16232 0.00003 0.00000 0.00119 0.00120 -2.16112 D21 2.08980 0.00003 0.00000 0.00130 0.00130 2.09111 D22 -2.09015 -0.00003 0.00000 -0.00085 -0.00085 -2.09099 D23 2.03086 0.00000 0.00000 0.00016 0.00016 2.03102 D24 -0.00021 0.00000 0.00000 0.00027 0.00027 0.00006 D25 2.16201 -0.00003 0.00000 -0.00077 -0.00078 2.16123 D26 -0.00017 0.00000 0.00000 0.00023 0.00023 0.00006 D27 -2.03124 0.00001 0.00000 0.00034 0.00034 -2.03090 D28 0.56303 -0.00018 0.00000 -0.00105 -0.00105 0.56198 D29 -2.96149 -0.00010 0.00000 -0.00361 -0.00361 -2.96510 D30 2.72383 -0.00013 0.00000 -0.00194 -0.00193 2.72189 D31 -0.80069 -0.00005 0.00000 -0.00449 -0.00449 -0.80518 D32 -1.54306 -0.00012 0.00000 -0.00199 -0.00199 -1.54505 D33 1.21560 -0.00004 0.00000 -0.00454 -0.00454 1.21106 D34 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -2.65019 0.00002 0.00000 0.00261 0.00261 -2.64758 D36 2.65016 -0.00002 0.00000 -0.00254 -0.00254 2.64762 D37 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00003 D38 -0.00552 -0.00001 0.00000 0.00003 0.00003 -0.00549 D39 3.12569 -0.00001 0.00000 0.00046 0.00046 3.12614 D40 -2.68908 0.00004 0.00000 0.00247 0.00247 -2.68661 D41 0.44213 0.00005 0.00000 0.00289 0.00289 0.44502 D42 0.00549 0.00002 0.00000 0.00000 0.00000 0.00548 D43 -3.12575 0.00001 0.00000 -0.00040 -0.00040 -3.12615 D44 2.68911 -0.00004 0.00000 -0.00253 -0.00253 2.68658 D45 -0.44213 -0.00005 0.00000 -0.00292 -0.00292 -0.44505 D46 0.00895 0.00003 0.00000 -0.00003 -0.00003 0.00892 D47 -3.12442 0.00002 0.00000 -0.00037 -0.00037 -3.12479 D48 -0.00894 -0.00003 0.00000 0.00002 0.00002 -0.00892 D49 3.12446 -0.00002 0.00000 0.00033 0.00033 3.12479 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.011419 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-1.761930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009375 0.017936 0.006491 2 6 0 -0.009433 0.017681 1.403724 3 6 0 1.217368 -0.019795 2.062398 4 6 0 2.402206 0.660696 1.466798 5 6 0 2.402288 0.660931 -0.056158 6 6 0 1.217480 -0.019314 -0.652099 7 1 0 -0.950289 -0.112959 -0.549304 8 1 0 -0.950391 -0.113429 1.959393 9 1 0 1.253537 -0.199421 3.149422 10 1 0 2.401082 1.724905 1.835002 11 1 0 3.348005 0.193061 1.849676 12 1 0 3.348102 0.193358 -0.439076 13 1 0 2.401268 1.725253 -0.424034 14 1 0 1.253729 -0.198530 -1.739188 15 6 0 1.795525 -1.998248 1.409031 16 6 0 1.795549 -1.998004 0.000595 17 6 0 0.602022 -2.775299 1.844243 18 1 0 2.675058 -1.925097 2.053665 19 6 0 0.602056 -2.774904 -0.434921 20 1 0 2.675106 -1.924657 -0.643983 21 8 0 -0.096306 -3.221010 0.704573 22 8 0 0.132733 -3.096958 2.924059 23 8 0 0.132798 -3.096186 -1.514863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394384 1.392945 0.000000 4 C 2.891601 2.496687 1.490519 0.000000 5 C 2.496695 2.891613 2.521052 1.522956 0.000000 6 C 1.392946 2.394388 2.714497 2.521054 1.490520 7 H 1.100619 2.171773 3.395350 3.987785 3.475899 8 H 2.171773 1.100619 2.172225 3.475892 3.987799 9 H 3.394143 2.165568 1.102359 2.211439 3.512204 10 H 3.473831 2.985163 2.120581 1.126107 2.169914 11 H 3.834057 3.391463 2.151783 1.122415 2.178414 12 H 3.391453 3.834034 3.292845 2.178412 1.122415 13 H 2.985211 3.473900 3.260238 2.169914 1.126106 14 H 2.165568 3.394146 3.805959 3.512209 2.211437 15 C 3.047914 2.705896 2.162275 2.727890 3.096155 16 C 2.705882 3.047904 2.915242 3.096202 2.727872 17 C 3.399015 2.892866 2.831792 3.897331 4.319741 18 H 3.895186 3.376877 2.398981 2.665555 3.348626 19 C 2.892861 3.398980 3.769063 4.319771 3.897340 20 H 3.376865 3.895194 3.616351 3.348719 2.665564 21 O 3.314460 3.314435 3.717150 4.678802 4.678798 22 O 4.270242 3.468805 3.374586 4.625374 5.306063 23 O 3.468787 4.270193 4.841205 5.306098 4.625401 6 7 8 9 10 6 C 0.000000 7 H 2.172224 0.000000 8 H 3.395352 2.508697 0.000000 9 H 3.805955 4.306379 2.506165 0.000000 10 H 3.260197 4.504925 3.824568 2.597612 0.000000 11 H 3.292889 4.931945 4.310706 2.496032 1.800951 12 H 2.151780 4.310701 4.931918 4.173583 2.900675 13 H 2.120586 3.824612 4.505008 4.217966 2.259036 14 H 1.102359 2.506161 4.306378 4.888610 4.217921 15 C 2.915231 3.863792 3.375722 2.560955 3.796053 16 C 2.162264 3.375709 3.863768 3.666577 4.194254 17 C 3.769080 3.902152 3.083634 2.960256 4.846498 18 H 3.616310 4.816890 4.053999 2.489851 3.666795 19 C 2.831817 3.083635 3.902087 4.461508 5.351385 20 H 2.398973 4.053974 4.816881 4.403092 4.420380 21 O 3.717182 3.458536 3.458481 4.114531 5.654811 22 O 4.841226 4.705468 3.317406 3.114918 5.438917 23 O 3.374617 3.317382 4.705379 5.603825 6.293618 11 12 13 14 15 11 H 0.000000 12 H 2.288752 0.000000 13 H 2.900635 1.800951 0.000000 14 H 4.173641 2.496050 2.597579 0.000000 15 C 2.721433 3.260235 4.194224 3.666581 0.000000 16 C 3.260365 2.721359 3.796030 2.560961 1.408436 17 C 4.043713 4.644075 5.351387 4.461551 1.489184 18 H 2.231829 3.339850 4.420295 4.403061 1.092923 19 C 4.644183 4.043682 4.846514 2.960320 2.329747 20 H 3.340038 2.231792 3.666771 2.489839 2.234713 21 O 4.983012 4.982949 5.654834 4.114602 2.360176 22 O 4.724034 5.698724 6.293624 5.603873 2.503468 23 O 5.698843 4.724045 5.438947 3.114999 3.538260 16 17 18 19 20 16 C 0.000000 17 C 2.329750 0.000000 18 H 2.234714 2.250373 0.000000 19 C 1.489186 2.279164 3.348518 0.000000 20 H 1.092923 3.348513 2.697648 2.250370 0.000000 21 O 2.360179 1.408960 3.343635 1.408959 3.343630 22 O 3.538262 1.220532 2.931597 3.406865 4.535292 23 O 2.503469 3.406865 4.535297 1.220532 2.931594 21 22 23 21 O 0.000000 22 O 2.234718 0.000000 23 O 2.234718 4.438921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846659 -0.698648 1.435910 2 6 0 -0.846642 0.698585 1.435935 3 6 0 -1.303909 1.357241 0.296911 4 6 0 -2.401980 0.761496 -0.516092 5 6 0 -2.401968 -0.761460 -0.516154 6 6 0 -1.303930 -1.357256 0.296858 7 1 0 -0.349676 -1.254401 2.245544 8 1 0 -0.349633 1.254297 2.245582 9 1 0 -1.154004 2.444296 0.191866 10 1 0 -3.376664 1.129511 -0.088691 11 1 0 -2.352493 1.144438 -1.570000 12 1 0 -2.352413 -1.144313 -1.570090 13 1 0 -3.376672 -1.129524 -0.088841 14 1 0 -1.154062 -2.444314 0.191789 15 6 0 0.277316 0.704214 -1.025479 16 6 0 0.277323 -0.704222 -1.025478 17 6 0 1.467359 1.139588 -0.243229 18 1 0 -0.142184 1.348818 -1.802002 19 6 0 1.467372 -1.139576 -0.243222 20 1 0 -0.142146 -1.348831 -1.802013 21 8 0 2.155702 0.000011 0.217983 22 8 0 1.949902 2.219470 0.057945 23 8 0 1.949927 -2.219451 0.057959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579971 0.8578359 0.6507837 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5576515281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.489983 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424412 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306285 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.442574 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403448 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.403803 Diff=-0.354D-03 RMSDP= 0.114D-03. It= 7 PL= 0.394D-04 DiagD=F ESCF= -1.404013 Diff=-0.210D-03 RMSDP= 0.137D-04. It= 8 PL= 0.259D-04 DiagD=F ESCF= -1.403918 Diff= 0.947D-04 RMSDP= 0.987D-05. It= 9 PL= 0.171D-04 DiagD=F ESCF= -1.403920 Diff=-0.158D-05 RMSDP= 0.163D-04. It= 10 PL= 0.641D-05 DiagD=F ESCF= -1.403922 Diff=-0.292D-05 RMSDP= 0.326D-05. It= 11 PL= 0.523D-05 DiagD=F ESCF= -1.403921 Diff= 0.119D-05 RMSDP= 0.246D-05. 3-point extrapolation. It= 12 PL= 0.389D-05 DiagD=F ESCF= -1.403921 Diff=-0.954D-07 RMSDP= 0.695D-05. It= 13 PL= 0.165D-04 DiagD=F ESCF= -1.403921 Diff=-0.345D-07 RMSDP= 0.279D-05. It= 14 PL= 0.423D-05 DiagD=F ESCF= -1.403921 Diff= 0.705D-07 RMSDP= 0.210D-05. It= 15 PL= 0.327D-05 DiagD=F ESCF= -1.403921 Diff=-0.697D-07 RMSDP= 0.660D-05. It= 16 PL= 0.302D-06 DiagD=F ESCF= -1.403922 Diff=-0.390D-06 RMSDP= 0.515D-07. It= 17 PL= 0.165D-06 DiagD=F ESCF= -1.403922 Diff= 0.298D-06 RMSDP= 0.370D-07. Energy= -0.051594175697 NIter= 18. Dipole moment= -2.305304 -0.000021 -0.758404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117090 0.000025248 0.000036049 2 6 -0.000117210 0.000024734 -0.000036749 3 6 0.000075496 -0.000009305 0.000062077 4 6 0.000004102 -0.000001561 -0.000009304 5 6 0.000003630 -0.000001755 0.000009146 6 6 0.000075115 -0.000008539 -0.000061075 7 1 -0.000005006 -0.000002643 -0.000000234 8 1 -0.000005062 -0.000002440 0.000000223 9 1 0.000005432 -0.000010639 0.000000927 10 1 0.000001437 -0.000000332 0.000004076 11 1 0.000006822 0.000003186 -0.000002528 12 1 0.000007107 0.000003491 0.000002274 13 1 0.000001194 -0.000000233 -0.000004018 14 1 0.000005527 -0.000011215 -0.000000621 15 6 0.000038896 -0.000024346 0.000092539 16 6 0.000038398 -0.000026603 -0.000092179 17 6 -0.000011488 0.000029400 0.000017774 18 1 0.000000520 -0.000001732 0.000005842 19 6 -0.000011565 0.000029865 -0.000018048 20 1 0.000000800 -0.000001304 -0.000006054 21 8 -0.000002214 0.000001134 -0.000000105 22 8 0.000002570 -0.000007164 0.000004779 23 8 0.000002589 -0.000007247 -0.000004791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117210 RMS 0.000033063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108005 RMS 0.000018133 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03215 0.00130 0.00732 0.00764 0.00796 Eigenvalues --- 0.01024 0.01112 0.01261 0.01346 0.01383 Eigenvalues --- 0.01496 0.01736 0.01940 0.02054 0.02454 Eigenvalues --- 0.02668 0.02985 0.03316 0.03749 0.04177 Eigenvalues --- 0.04403 0.04516 0.05441 0.07046 0.07613 Eigenvalues --- 0.08461 0.08464 0.08737 0.09634 0.10677 Eigenvalues --- 0.10784 0.11217 0.11264 0.12343 0.14342 Eigenvalues --- 0.16683 0.17128 0.17135 0.21787 0.28537 Eigenvalues --- 0.30392 0.30773 0.31316 0.31435 0.31946 Eigenvalues --- 0.32519 0.33852 0.34449 0.35472 0.36256 Eigenvalues --- 0.36381 0.37979 0.39108 0.39543 0.39653 Eigenvalues --- 0.40615 0.43986 0.49849 0.58264 0.63127 Eigenvalues --- 0.67395 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09368 -0.09075 0.00080 0.13472 -0.09075 R6 R7 R8 R9 R10 1 0.00080 0.13467 -0.01307 -0.01013 0.35955 R11 R12 R13 R14 R15 1 0.14494 0.10451 0.00294 0.00167 0.00009 R16 R17 R18 R19 R20 1 0.15349 -0.03387 -0.01307 0.00009 0.00168 R21 R22 R23 R24 R25 1 0.15361 -0.03393 -0.01014 0.35957 0.14471 R26 R27 R28 R29 R30 1 0.10448 0.22055 0.01782 0.01842 0.22051 R31 R32 R33 R34 R35 1 -0.10149 0.00317 -0.00876 0.00315 -0.00876 R36 R37 R38 R39 A1 1 0.00488 -0.00299 0.00488 -0.00299 0.01499 A2 A3 A4 A5 A6 1 -0.03589 0.01962 0.01499 -0.03589 0.01961 A7 A8 A9 A10 A11 1 0.04001 0.02613 0.00248 0.01646 -0.01305 A12 A13 A14 A15 A16 1 0.00324 -0.00845 0.00025 0.00009 0.01643 A17 A18 A19 A20 A21 1 0.00025 -0.00844 0.00328 -0.01308 0.00009 A22 A23 A24 A25 A26 1 0.03997 0.02614 0.00250 0.01747 0.06094 A27 A28 A29 A30 A31 1 0.02115 0.01750 0.06095 0.02116 -0.01293 A32 A33 A34 A35 A36 1 0.00621 0.00676 -0.01294 0.00621 0.00676 A37 D1 D2 D3 D4 1 -0.00858 -0.00005 0.00644 -0.00652 -0.00003 D5 D6 D7 D8 D9 1 0.13649 -0.05916 0.14858 -0.04707 -0.13654 D10 D11 D12 D13 D14 1 0.05914 -0.14864 0.04703 0.12978 0.12038 D15 D16 D17 D18 D19 1 0.11493 -0.06372 -0.07312 -0.07857 -0.00021 D20 D21 D22 D23 D24 1 -0.01669 -0.01207 0.01160 -0.00487 -0.00025 D25 D26 D27 D28 D29 1 0.01623 -0.00025 0.00437 -0.12946 0.06401 D30 D31 D32 D33 D34 1 -0.11460 0.07887 -0.12004 0.07343 0.00000 D35 D36 D37 D38 D39 1 -0.20864 0.20853 -0.00011 0.03059 0.03528 D40 D41 D42 D43 D44 1 -0.17739 -0.17271 -0.03059 -0.03526 0.17749 D45 D46 D47 D48 D49 1 0.17283 -0.04985 -0.05358 0.04985 0.05356 RFO step: Lambda0=9.473013353D-09 Lambda=-2.62939926D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038901 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00002 0.00000 0.00000 0.00000 2.64039 R2 2.63229 0.00011 0.00000 0.00019 0.00019 2.63248 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11338 0.00004 0.00000 0.00126 0.00126 5.11463 R5 2.63229 0.00011 0.00000 0.00019 0.00019 2.63248 R6 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R7 5.11340 0.00004 0.00000 0.00124 0.00124 5.11464 R8 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R9 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R10 4.08611 -0.00001 0.00000 0.00029 0.00029 4.08640 R11 5.35131 -0.00002 0.00000 -0.00147 -0.00147 5.34985 R12 4.53342 0.00000 0.00000 0.00082 0.00082 4.53423 R13 2.87797 0.00001 0.00000 0.00000 0.00000 2.87797 R14 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R15 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R16 5.15496 -0.00001 0.00000 -0.00007 -0.00007 5.15490 R17 5.03717 0.00002 0.00000 0.00064 0.00064 5.03781 R18 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R19 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R20 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R21 5.15493 -0.00001 0.00000 -0.00005 -0.00005 5.15488 R22 5.03719 0.00002 0.00000 0.00062 0.00062 5.03780 R23 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R24 4.08609 -0.00001 0.00000 0.00030 0.00030 4.08639 R25 5.35136 -0.00002 0.00000 -0.00151 -0.00151 5.34985 R26 4.53340 0.00000 0.00000 0.00083 0.00083 4.53423 R27 4.83950 -0.00001 0.00000 -0.00026 -0.00026 4.83924 R28 5.14276 0.00000 0.00000 -0.00028 -0.00028 5.14248 R29 5.14262 0.00000 0.00000 -0.00019 -0.00019 5.14243 R30 4.83951 -0.00001 0.00000 -0.00027 -0.00027 4.83924 R31 2.66156 0.00009 0.00000 0.00010 0.00010 2.66166 R32 2.81415 0.00001 0.00000 -0.00002 -0.00002 2.81413 R33 2.06533 0.00000 0.00000 -0.00002 -0.00002 2.06531 R34 2.81415 0.00001 0.00000 -0.00002 -0.00002 2.81413 R35 2.06533 0.00000 0.00000 -0.00002 -0.00002 2.06531 R36 2.66255 0.00002 0.00000 0.00003 0.00003 2.66258 R37 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R38 2.66255 0.00002 0.00000 0.00003 0.00003 2.66257 R39 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06325 A2 2.10009 0.00000 0.00000 0.00002 0.00002 2.10012 A3 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A4 2.06330 -0.00001 0.00000 -0.00005 -0.00005 2.06325 A5 2.10009 0.00000 0.00000 0.00002 0.00002 2.10012 A6 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A7 2.09309 0.00000 0.00000 -0.00009 -0.00009 2.09300 A8 2.09389 0.00000 0.00000 0.00002 0.00002 2.09392 A9 2.02901 0.00000 0.00000 0.00007 0.00007 2.02908 A10 1.98199 0.00001 0.00000 -0.00001 -0.00001 1.98199 A11 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A12 1.92124 0.00000 0.00000 0.00007 0.00007 1.92131 A13 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A14 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A15 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A16 1.98199 0.00001 0.00000 -0.00001 -0.00001 1.98198 A17 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A18 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A19 1.92123 0.00000 0.00000 0.00008 0.00008 1.92131 A20 1.87550 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A21 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A22 2.09309 0.00000 0.00000 -0.00009 -0.00009 2.09300 A23 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A24 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A25 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A26 2.20161 0.00000 0.00000 0.00011 0.00011 2.20172 A27 2.10310 0.00001 0.00000 0.00012 0.00012 2.10321 A28 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A29 2.20161 0.00000 0.00000 0.00011 0.00011 2.20172 A30 2.10309 0.00001 0.00000 0.00012 0.00012 2.10321 A31 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A32 2.35212 0.00000 0.00000 0.00001 0.00001 2.35214 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A35 2.35212 0.00000 0.00000 0.00001 0.00001 2.35214 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88426 0.00002 0.00000 0.00003 0.00003 1.88429 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.97280 0.00000 0.00000 0.00013 0.00013 -2.97267 D3 2.97282 0.00000 0.00000 -0.00015 -0.00015 2.97267 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.58759 0.00001 0.00000 -0.00027 -0.00027 -0.58786 D6 2.95385 0.00000 0.00000 -0.00031 -0.00031 2.95355 D7 2.72350 0.00001 0.00000 -0.00013 -0.00013 2.72337 D8 -0.01824 0.00000 0.00000 -0.00016 -0.00016 -0.01841 D9 0.58760 -0.00001 0.00000 0.00027 0.00027 0.58786 D10 -2.95384 0.00000 0.00000 0.00029 0.00029 -2.95355 D11 -2.72349 -0.00001 0.00000 0.00013 0.00013 -2.72336 D12 0.01826 0.00000 0.00000 0.00016 0.00016 0.01841 D13 -0.56206 0.00001 0.00000 -0.00024 -0.00024 -0.56230 D14 1.54497 0.00001 0.00000 -0.00022 -0.00022 1.54475 D15 -2.72198 0.00001 0.00000 -0.00025 -0.00025 -2.72223 D16 2.96502 0.00000 0.00000 -0.00026 -0.00026 2.96476 D17 -1.21114 0.00000 0.00000 -0.00023 -0.00023 -1.21138 D18 0.80510 0.00000 0.00000 -0.00027 -0.00027 0.80483 D19 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D20 -2.16112 0.00000 0.00000 -0.00010 -0.00010 -2.16122 D21 2.09111 0.00000 0.00000 -0.00004 -0.00004 2.09106 D22 -2.09099 0.00000 0.00000 -0.00003 -0.00003 -2.09102 D23 2.03102 0.00000 0.00000 -0.00010 -0.00010 2.03092 D24 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D25 2.16123 0.00000 0.00000 0.00003 0.00003 2.16126 D26 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D27 -2.03090 0.00000 0.00000 0.00002 0.00002 -2.03088 D28 0.56198 -0.00001 0.00000 0.00030 0.00030 0.56227 D29 -2.96510 0.00000 0.00000 0.00032 0.00032 -2.96478 D30 2.72189 -0.00001 0.00000 0.00031 0.00031 2.72220 D31 -0.80518 0.00000 0.00000 0.00033 0.00033 -0.80486 D32 -1.54505 -0.00001 0.00000 0.00027 0.00027 -1.54478 D33 1.21106 0.00000 0.00000 0.00029 0.00029 1.21135 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.64758 -0.00001 0.00000 -0.00052 -0.00052 -2.64811 D36 2.64762 0.00001 0.00000 0.00050 0.00050 2.64812 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D38 -0.00549 0.00000 0.00000 -0.00011 -0.00011 -0.00560 D39 3.12614 0.00000 0.00000 -0.00025 -0.00025 3.12589 D40 -2.68661 0.00000 0.00000 -0.00058 -0.00058 -2.68719 D41 0.44502 -0.00001 0.00000 -0.00072 -0.00072 0.44430 D42 0.00548 0.00000 0.00000 0.00011 0.00011 0.00560 D43 -3.12615 0.00000 0.00000 0.00025 0.00025 -3.12590 D44 2.68658 0.00000 0.00000 0.00060 0.00060 2.68718 D45 -0.44505 0.00001 0.00000 0.00074 0.00074 -0.44431 D46 0.00892 0.00000 0.00000 0.00018 0.00018 0.00910 D47 -3.12479 0.00000 0.00000 0.00029 0.00029 -3.12450 D48 -0.00892 0.00000 0.00000 -0.00018 -0.00018 -0.00910 D49 3.12479 0.00000 0.00000 -0.00029 -0.00029 3.12450 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.267337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009581 0.017880 0.006496 2 6 0 -0.009631 0.017636 1.403731 3 6 0 1.217288 -0.020045 2.062390 4 6 0 2.402059 0.660573 1.466789 5 6 0 2.402120 0.660826 -0.056166 6 6 0 1.217386 -0.019575 -0.652088 7 1 0 -0.950487 -0.113001 -0.549316 8 1 0 -0.950577 -0.113440 1.959430 9 1 0 1.253525 -0.199944 3.149364 10 1 0 2.400832 1.724769 1.835042 11 1 0 3.347955 0.193080 1.849616 12 1 0 3.348039 0.193439 -0.439071 13 1 0 2.400946 1.725143 -0.424067 14 1 0 1.253699 -0.199092 -1.739123 15 6 0 1.796082 -1.998496 1.409070 16 6 0 1.796125 -1.998253 0.000580 17 6 0 0.602091 -2.774788 1.844262 18 1 0 2.675534 -1.925466 2.053810 19 6 0 0.602159 -2.774392 -0.434953 20 1 0 2.675618 -1.925007 -0.644081 21 8 0 -0.096573 -3.219926 0.704556 22 8 0 0.132688 -3.096342 2.924064 23 8 0 0.132820 -3.095569 -1.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 C 2.394441 1.393048 0.000000 4 C 2.891628 2.496716 1.490524 0.000000 5 C 2.496719 2.891632 2.521050 1.522956 0.000000 6 C 1.393048 2.394441 2.714479 2.521050 1.490525 7 H 1.100619 2.171789 3.395423 3.987814 3.475914 8 H 2.171790 1.100619 2.172318 3.475911 3.987818 9 H 3.394187 2.165673 1.102356 2.211487 3.512210 10 H 3.473779 2.985073 2.120575 1.126110 2.169942 11 H 3.834166 3.391604 2.151845 1.122420 2.178393 12 H 3.391601 3.834158 3.292868 2.178393 1.122421 13 H 2.985091 3.473803 3.260245 2.169942 1.126110 14 H 2.165672 3.394187 3.805902 3.512211 2.211487 15 C 3.048509 2.706551 2.162429 2.727854 3.096158 16 C 2.706548 3.048508 2.915376 3.096172 2.727847 17 C 3.398606 2.892388 2.831017 3.896676 4.319164 18 H 3.895886 3.377627 2.399413 2.665892 3.348979 19 C 2.892384 3.398598 3.768492 4.319173 3.896674 20 H 3.377625 3.895890 3.616710 3.349005 2.665891 21 O 3.313343 3.313339 3.716071 4.677867 4.677863 22 O 4.269756 3.468216 3.373787 4.624727 5.305506 23 O 3.468209 4.269744 4.840649 5.305515 4.624729 6 7 8 9 10 6 C 0.000000 7 H 2.172317 0.000000 8 H 3.395424 2.508746 0.000000 9 H 3.805901 4.306444 2.506291 0.000000 10 H 3.260230 4.504875 3.824452 2.597744 0.000000 11 H 3.292882 4.932055 4.310847 2.496087 1.800924 12 H 2.151844 4.310845 4.932046 4.173560 2.900648 13 H 2.120578 3.824469 4.504903 4.218050 2.259109 14 H 1.102356 2.506289 4.306444 4.888487 4.218034 15 C 2.915372 3.864454 3.376458 2.560817 3.796034 16 C 2.162425 3.376453 3.864452 3.666493 4.194260 17 C 3.768495 3.901900 3.083313 2.959305 4.845779 18 H 3.616698 4.817606 4.054754 2.489935 3.667088 19 C 2.831019 3.083308 3.901887 4.460874 5.350753 20 H 2.399412 4.054748 4.817607 4.403228 4.420681 21 O 3.716076 3.457505 3.457497 4.113411 5.653763 22 O 4.840653 4.705098 3.316879 3.113866 5.438157 23 O 3.373790 3.316867 4.705079 5.603208 6.292981 11 12 13 14 15 11 H 0.000000 12 H 2.288686 0.000000 13 H 2.900634 1.800924 0.000000 14 H 4.173578 2.496092 2.597735 0.000000 15 C 2.721286 3.260180 4.194251 3.666491 0.000000 16 C 3.260222 2.721257 3.796026 2.560816 1.408490 17 C 4.043271 4.643728 5.350755 4.460880 1.489173 18 H 2.232058 3.340131 4.420658 4.403218 1.092913 19 C 4.643764 4.043253 4.845779 2.959314 2.329783 20 H 3.340187 2.232038 3.667076 2.489931 2.234818 21 O 4.982424 4.982399 5.653769 4.113422 2.360164 22 O 4.723629 5.698404 6.292987 5.603216 2.503467 23 O 5.698441 4.723622 5.438158 3.113877 3.538302 16 17 18 19 20 16 C 0.000000 17 C 2.329783 0.000000 18 H 2.234818 2.250428 0.000000 19 C 1.489174 2.279215 3.348657 0.000000 20 H 1.092914 3.348655 2.697891 2.250428 0.000000 21 O 2.360164 1.408974 3.343755 1.408974 3.343753 22 O 3.538301 1.220536 2.931613 3.406911 4.535435 23 O 2.503468 3.406911 4.535437 1.220536 2.931613 21 22 23 21 O 0.000000 22 O 2.234736 0.000000 23 O 2.234736 4.438958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846263 -0.698625 1.436093 2 6 0 -0.846260 0.698611 1.436099 3 6 0 -1.303482 1.357238 0.296914 4 6 0 -2.401710 0.761481 -0.515879 5 6 0 -2.401703 -0.761475 -0.515897 6 6 0 -1.303484 -1.357241 0.296901 7 1 0 -0.349227 -1.254384 2.245690 8 1 0 -0.349221 1.254361 2.245700 9 1 0 -1.153365 2.444242 0.191672 10 1 0 -3.376305 1.129548 -0.088312 11 1 0 -2.352479 1.144359 -1.569828 12 1 0 -2.352448 -1.144327 -1.569854 13 1 0 -3.376304 -1.129561 -0.088359 14 1 0 -1.153373 -2.444245 0.191654 15 6 0 0.277377 0.704244 -1.026182 16 6 0 0.277380 -0.704246 -1.026182 17 6 0 1.466984 1.139609 -0.243284 18 1 0 -0.142045 1.348944 -1.802653 19 6 0 1.466987 -1.139606 -0.243282 20 1 0 -0.142034 -1.348947 -1.802657 21 8 0 2.154977 0.000003 0.218421 22 8 0 1.949499 2.219481 0.057982 23 8 0 1.949504 -2.219477 0.057988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578288 0.8580694 0.6509555 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5704761864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484886 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424689 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306291 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.442585 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403447 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403803 Diff=-0.356D-03 RMSDP= 0.116D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404017 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403921 Diff= 0.962D-04 RMSDP= 0.105D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403923 Diff=-0.177D-05 RMSDP= 0.174D-04. It= 10 PL= 0.677D-05 DiagD=F ESCF= -1.403926 Diff=-0.329D-05 RMSDP= 0.345D-05. It= 11 PL= 0.554D-05 DiagD=F ESCF= -1.403925 Diff= 0.134D-05 RMSDP= 0.260D-05. 3-point extrapolation. It= 12 PL= 0.412D-05 DiagD=F ESCF= -1.403925 Diff=-0.107D-06 RMSDP= 0.737D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403925 Diff=-0.387D-07 RMSDP= 0.295D-05. It= 14 PL= 0.448D-05 DiagD=F ESCF= -1.403925 Diff= 0.791D-07 RMSDP= 0.222D-05. It= 15 PL= 0.346D-05 DiagD=F ESCF= -1.403925 Diff=-0.782D-07 RMSDP= 0.706D-05. It= 16 PL= 0.326D-06 DiagD=F ESCF= -1.403925 Diff=-0.445D-06 RMSDP= 0.699D-07. It= 17 PL= 0.176D-06 DiagD=F ESCF= -1.403925 Diff= 0.342D-06 RMSDP= 0.510D-07. Energy= -0.051594300075 NIter= 18. Dipole moment= -2.304666 -0.000004 -0.758656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006054 -0.000001228 0.000000222 2 6 -0.000006093 -0.000001308 -0.000000262 3 6 0.000009939 0.000004000 0.000008141 4 6 -0.000000517 -0.000002262 -0.000000905 5 6 -0.000000474 -0.000002351 0.000000904 6 6 0.000009908 0.000004100 -0.000008172 7 1 -0.000000103 -0.000000016 -0.000000077 8 1 -0.000000105 -0.000000093 0.000000063 9 1 0.000000539 -0.000002169 -0.000002007 10 1 -0.000000337 0.000000166 -0.000000597 11 1 -0.000001052 -0.000000767 -0.000000195 12 1 -0.000001005 -0.000000580 0.000000181 13 1 -0.000000490 0.000000167 0.000000638 14 1 0.000000573 -0.000002222 0.000002011 15 6 -0.000001733 -0.000001949 0.000006450 16 6 -0.000001690 -0.000002137 -0.000006530 17 6 0.000002596 -0.000000543 -0.000001993 18 1 -0.000002325 0.000004138 -0.000000457 19 6 0.000002756 -0.000000622 0.000002052 20 1 -0.000002397 0.000004189 0.000000474 21 8 -0.000000872 0.000001127 0.000000050 22 8 -0.000000525 0.000000198 -0.000000225 23 8 -0.000000539 0.000000163 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009939 RMS 0.000003060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007499 RMS 0.000001431 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.03219 0.00130 0.00736 0.00764 0.00796 Eigenvalues --- 0.00982 0.01148 0.01261 0.01383 0.01405 Eigenvalues --- 0.01496 0.01754 0.01940 0.02081 0.02454 Eigenvalues --- 0.02668 0.02987 0.03316 0.03749 0.04178 Eigenvalues --- 0.04403 0.04519 0.05441 0.07046 0.07613 Eigenvalues --- 0.08461 0.08464 0.08737 0.09636 0.10676 Eigenvalues --- 0.10784 0.11218 0.11264 0.12343 0.14342 Eigenvalues --- 0.16682 0.17128 0.17135 0.21787 0.28526 Eigenvalues --- 0.30390 0.30773 0.31316 0.31435 0.31945 Eigenvalues --- 0.32519 0.33852 0.34446 0.35472 0.36256 Eigenvalues --- 0.36380 0.37979 0.39108 0.39543 0.39653 Eigenvalues --- 0.40590 0.43987 0.49851 0.58264 0.63127 Eigenvalues --- 0.67364 1.17507 1.186811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09377 -0.08996 0.00077 0.13510 -0.08996 R6 R7 R8 R9 R10 1 0.00078 0.13500 -0.01330 -0.01033 0.35940 R11 R12 R13 R14 R15 1 0.14428 0.10333 0.00281 0.00169 0.00006 R16 R17 R18 R19 R20 1 0.15338 -0.03475 -0.01331 0.00005 0.00170 R21 R22 R23 R24 R25 1 0.15358 -0.03479 -0.01034 0.35948 0.14413 R26 R27 R28 R29 R30 1 0.10330 0.21910 0.01741 0.01822 0.21908 R31 R32 R33 R34 R35 1 -0.10086 0.00286 -0.00888 0.00282 -0.00889 R36 R37 R38 R39 A1 1 0.00485 -0.00295 0.00486 -0.00295 0.01500 A2 A3 A4 A5 A6 1 -0.03582 0.01952 0.01501 -0.03583 0.01951 A7 A8 A9 A10 A11 1 0.03971 0.02620 0.00294 0.01668 -0.01300 A12 A13 A14 A15 A16 1 0.00301 -0.00861 0.00017 0.00027 0.01668 A17 A18 A19 A20 A21 1 0.00018 -0.00862 0.00306 -0.01305 0.00028 A22 A23 A24 A25 A26 1 0.03966 0.02621 0.00297 0.01738 0.06099 A27 A28 A29 A30 A31 1 0.02141 0.01739 0.06101 0.02144 -0.01282 A32 A33 A34 A35 A36 1 0.00625 0.00660 -0.01281 0.00627 0.00658 A37 D1 D2 D3 D4 1 -0.00862 -0.00004 0.00662 -0.00667 -0.00002 D5 D6 D7 D8 D9 1 0.13637 -0.06004 0.14861 -0.04780 -0.13646 D10 D11 D12 D13 D14 1 0.05998 -0.14872 0.04772 0.12968 0.12026 D15 D16 D17 D18 D19 1 0.11494 -0.06449 -0.07390 -0.07923 -0.00027 D20 D21 D22 D23 D24 1 -0.01658 -0.01205 0.01144 -0.00487 -0.00034 D25 D26 D27 D28 D29 1 0.01598 -0.00033 0.00420 -0.12926 0.06487 D30 D31 D32 D33 D34 1 -0.11449 0.07965 -0.11980 0.07434 -0.00002 D35 D36 D37 D38 D39 1 -0.20947 0.20929 -0.00016 0.03025 0.03530 D40 D41 D42 D43 D44 1 -0.17838 -0.17333 -0.03022 -0.03525 0.17854 D45 D46 D47 D48 D49 1 0.17351 -0.04928 -0.05330 0.04926 0.05327 RFO step: Lambda0=9.475656371D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00000 0.00000 0.00000 0.00000 2.64039 R2 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11463 0.00000 0.00000 -0.00004 -0.00004 5.11460 R5 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R6 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R7 5.11464 0.00000 0.00000 -0.00004 -0.00004 5.11460 R8 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R9 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R10 4.08640 0.00000 0.00000 -0.00003 -0.00003 4.08637 R11 5.34985 0.00000 0.00000 0.00007 0.00007 5.34992 R12 4.53423 0.00000 0.00000 -0.00014 -0.00014 4.53410 R13 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R14 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R15 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R16 5.15490 0.00000 0.00000 -0.00003 -0.00003 5.15487 R17 5.03781 0.00000 0.00000 -0.00014 -0.00014 5.03767 R18 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R19 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R20 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R21 5.15488 0.00000 0.00000 -0.00001 -0.00001 5.15487 R22 5.03780 0.00000 0.00000 -0.00014 -0.00014 5.03767 R23 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R24 4.08639 0.00000 0.00000 -0.00002 -0.00002 4.08637 R25 5.34985 0.00000 0.00000 0.00007 0.00007 5.34992 R26 4.53423 0.00000 0.00000 -0.00014 -0.00014 4.53409 R27 4.83924 0.00000 0.00000 -0.00009 -0.00009 4.83916 R28 5.14248 0.00000 0.00000 -0.00004 -0.00004 5.14244 R29 5.14243 0.00000 0.00000 0.00001 0.00001 5.14245 R30 4.83924 0.00000 0.00000 -0.00009 -0.00009 4.83915 R31 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R32 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R33 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R34 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R35 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R36 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R37 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R38 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R39 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A2 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A3 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A4 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A5 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A7 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A8 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A9 2.02908 0.00000 0.00000 0.00002 0.00002 2.02909 A10 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A11 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A12 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A13 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A14 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A15 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A16 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A17 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A18 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A19 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A22 2.09300 0.00000 0.00000 -0.00001 -0.00001 2.09300 A23 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A24 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A25 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A26 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A27 2.10321 0.00000 0.00000 0.00001 0.00001 2.10322 A28 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A29 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A30 2.10321 0.00000 0.00000 0.00001 0.00001 2.10322 A31 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A32 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A35 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97267 0.00000 0.00000 0.00000 0.00000 -2.97267 D3 2.97267 0.00000 0.00000 0.00000 0.00000 2.97267 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.58786 0.00000 0.00000 0.00000 0.00000 -0.58786 D6 2.95355 0.00000 0.00000 -0.00005 -0.00005 2.95350 D7 2.72337 0.00000 0.00000 0.00000 0.00000 2.72337 D8 -0.01841 0.00000 0.00000 -0.00005 -0.00005 -0.01845 D9 0.58786 0.00000 0.00000 -0.00001 -0.00001 0.58786 D10 -2.95355 0.00000 0.00000 0.00004 0.00004 -2.95350 D11 -2.72336 0.00000 0.00000 -0.00001 -0.00001 -2.72337 D12 0.01841 0.00000 0.00000 0.00004 0.00004 0.01846 D13 -0.56230 0.00000 0.00000 0.00002 0.00002 -0.56228 D14 1.54475 0.00000 0.00000 0.00001 0.00001 1.54476 D15 -2.72223 0.00000 0.00000 0.00002 0.00002 -2.72221 D16 2.96476 0.00000 0.00000 -0.00003 -0.00003 2.96473 D17 -1.21138 0.00000 0.00000 -0.00003 -0.00003 -1.21141 D18 0.80483 0.00000 0.00000 -0.00003 -0.00003 0.80480 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -2.16122 0.00000 0.00000 -0.00002 -0.00002 -2.16124 D21 2.09106 0.00000 0.00000 -0.00002 -0.00002 2.09104 D22 -2.09102 0.00000 0.00000 -0.00002 -0.00002 -2.09104 D23 2.03092 0.00000 0.00000 -0.00002 -0.00002 2.03090 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 2.16126 0.00000 0.00000 -0.00002 -0.00002 2.16124 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.03088 0.00000 0.00000 -0.00003 -0.00003 -2.03090 D28 0.56227 0.00000 0.00000 0.00001 0.00001 0.56228 D29 -2.96478 0.00000 0.00000 0.00005 0.00005 -2.96473 D30 2.72220 0.00000 0.00000 0.00001 0.00001 2.72221 D31 -0.80486 0.00000 0.00000 0.00006 0.00006 -0.80480 D32 -1.54478 0.00000 0.00000 0.00002 0.00002 -1.54476 D33 1.21135 0.00000 0.00000 0.00006 0.00006 1.21141 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.64811 0.00000 0.00000 -0.00003 -0.00003 -2.64814 D36 2.64812 0.00000 0.00000 0.00002 0.00002 2.64814 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.00560 0.00000 0.00000 -0.00001 -0.00001 -0.00561 D39 3.12589 0.00000 0.00000 0.00001 0.00001 3.12590 D40 -2.68719 0.00000 0.00000 -0.00003 -0.00003 -2.68722 D41 0.44430 0.00000 0.00000 -0.00001 -0.00001 0.44429 D42 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D43 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D44 2.68718 0.00000 0.00000 0.00003 0.00003 2.68722 D45 -0.44431 0.00000 0.00000 0.00002 0.00002 -0.44429 D46 0.00910 0.00000 0.00000 0.00002 0.00002 0.00912 D47 -3.12450 0.00000 0.00000 0.00000 0.00000 -3.12449 D48 -0.00910 0.00000 0.00000 -0.00002 -0.00002 -0.00912 D49 3.12450 0.00000 0.00000 0.00000 0.00000 3.12449 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.155970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7065 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,15) 2.7066 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R11 R(3,17) 2.831 -DE/DX = 0.0 ! ! R12 R(3,18) 2.3994 -DE/DX = 0.0 ! ! R13 R(4,5) 1.523 -DE/DX = 0.0 ! ! R14 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R15 R(4,11) 1.1224 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7279 -DE/DX = 0.0 ! ! R17 R(4,18) 2.6659 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R19 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R20 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7278 -DE/DX = 0.0 ! ! R22 R(5,20) 2.6659 -DE/DX = 0.0 ! ! R23 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.1624 -DE/DX = 0.0 ! ! R25 R(6,19) 2.831 -DE/DX = 0.0 ! ! R26 R(6,20) 2.3994 -DE/DX = 0.0 ! ! R27 R(9,15) 2.5608 -DE/DX = 0.0 ! ! R28 R(11,15) 2.7213 -DE/DX = 0.0 ! ! R29 R(12,16) 2.7213 -DE/DX = 0.0 ! ! R30 R(14,16) 2.5608 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R32 R(15,17) 1.4892 -DE/DX = 0.0 ! ! R33 R(15,18) 1.0929 -DE/DX = 0.0 ! ! R34 R(16,19) 1.4892 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R36 R(17,21) 1.409 -DE/DX = 0.0 ! ! R37 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R38 R(19,21) 1.409 -DE/DX = 0.0 ! ! R39 R(19,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3279 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.732 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2157 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3279 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7321 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.92 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9727 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.2575 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.4568 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.083 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.0781 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9443 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.4386 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5594 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9443 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.0781 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.0828 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.457 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.4386 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.9202 -DE/DX = 0.0 ! ! A23 A(1,6,14) 119.9727 -DE/DX = 0.0 ! ! A24 A(5,6,14) 116.2574 -DE/DX = 0.0 ! ! A25 A(16,15,17) 106.9988 -DE/DX = 0.0 ! ! A26 A(16,15,18) 126.1493 -DE/DX = 0.0 ! ! A27 A(17,15,18) 120.5052 -DE/DX = 0.0 ! ! A28 A(15,16,19) 106.9988 -DE/DX = 0.0 ! ! A29 A(15,16,20) 126.1493 -DE/DX = 0.0 ! ! A30 A(19,16,20) 120.5051 -DE/DX = 0.0 ! ! A31 A(15,17,21) 109.019 -DE/DX = 0.0 ! ! A32 A(15,17,22) 134.7675 -DE/DX = 0.0 ! ! A33 A(21,17,22) 116.2114 -DE/DX = 0.0 ! ! A34 A(16,19,21) 109.0189 -DE/DX = 0.0 ! ! A35 A(16,19,23) 134.7675 -DE/DX = 0.0 ! ! A36 A(21,19,23) 116.2114 -DE/DX = 0.0 ! ! A37 A(17,21,19) 107.9617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.3213 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.3215 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.6819 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 169.2259 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 156.0375 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) -1.0547 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 33.6822 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -169.2258 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -156.0371 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 1.055 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -32.2174 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 88.5076 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -155.9722 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 169.8682 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -69.4069 -DE/DX = 0.0 ! ! D18 D(9,3,4,11) 46.1134 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.001 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -123.829 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 119.8091 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -119.8069 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 116.3631 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 0.0012 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 123.8312 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0012 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -116.3607 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 32.2159 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) -169.8696 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) 155.9705 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) -46.1149 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -88.5092 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 69.4053 -DE/DX = 0.0 ! ! D34 D(17,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D35 D(17,15,16,20) -151.7253 -DE/DX = 0.0 ! ! D36 D(18,15,16,19) 151.7259 -DE/DX = 0.0 ! ! D37 D(18,15,16,20) 0.0005 -DE/DX = 0.0 ! ! D38 D(16,15,17,21) -0.3209 -DE/DX = 0.0 ! ! D39 D(16,15,17,22) 179.1005 -DE/DX = 0.0 ! ! D40 D(18,15,17,21) -153.9648 -DE/DX = 0.0 ! ! D41 D(18,15,17,22) 25.4566 -DE/DX = 0.0 ! ! D42 D(15,16,19,21) 0.3206 -DE/DX = 0.0 ! ! D43 D(15,16,19,23) -179.1007 -DE/DX = 0.0 ! ! D44 D(20,16,19,21) 153.9643 -DE/DX = 0.0 ! ! D45 D(20,16,19,23) -25.4571 -DE/DX = 0.0 ! ! D46 D(15,17,21,19) 0.5216 -DE/DX = 0.0 ! ! D47 D(22,17,21,19) -179.0205 -DE/DX = 0.0 ! ! D48 D(16,19,21,17) -0.5216 -DE/DX = 0.0 ! ! D49 D(23,19,21,17) 179.0205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009581 0.017880 0.006496 2 6 0 -0.009631 0.017636 1.403731 3 6 0 1.217288 -0.020045 2.062390 4 6 0 2.402059 0.660573 1.466789 5 6 0 2.402120 0.660826 -0.056166 6 6 0 1.217386 -0.019575 -0.652088 7 1 0 -0.950487 -0.113001 -0.549316 8 1 0 -0.950577 -0.113440 1.959430 9 1 0 1.253525 -0.199944 3.149364 10 1 0 2.400832 1.724769 1.835042 11 1 0 3.347955 0.193080 1.849616 12 1 0 3.348039 0.193439 -0.439071 13 1 0 2.400946 1.725143 -0.424067 14 1 0 1.253699 -0.199092 -1.739123 15 6 0 1.796082 -1.998496 1.409070 16 6 0 1.796125 -1.998253 0.000580 17 6 0 0.602091 -2.774788 1.844262 18 1 0 2.675534 -1.925466 2.053810 19 6 0 0.602159 -2.774392 -0.434953 20 1 0 2.675618 -1.925007 -0.644081 21 8 0 -0.096573 -3.219926 0.704556 22 8 0 0.132688 -3.096342 2.924064 23 8 0 0.132820 -3.095569 -1.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 C 2.394441 1.393048 0.000000 4 C 2.891628 2.496716 1.490524 0.000000 5 C 2.496719 2.891632 2.521050 1.522956 0.000000 6 C 1.393048 2.394441 2.714479 2.521050 1.490525 7 H 1.100619 2.171789 3.395423 3.987814 3.475914 8 H 2.171790 1.100619 2.172318 3.475911 3.987818 9 H 3.394187 2.165673 1.102356 2.211487 3.512210 10 H 3.473779 2.985073 2.120575 1.126110 2.169942 11 H 3.834166 3.391604 2.151845 1.122420 2.178393 12 H 3.391601 3.834158 3.292868 2.178393 1.122421 13 H 2.985091 3.473803 3.260245 2.169942 1.126110 14 H 2.165672 3.394187 3.805902 3.512211 2.211487 15 C 3.048509 2.706551 2.162429 2.727854 3.096158 16 C 2.706548 3.048508 2.915376 3.096172 2.727847 17 C 3.398606 2.892388 2.831017 3.896676 4.319164 18 H 3.895886 3.377627 2.399413 2.665892 3.348979 19 C 2.892384 3.398598 3.768492 4.319173 3.896674 20 H 3.377625 3.895890 3.616710 3.349005 2.665891 21 O 3.313343 3.313339 3.716071 4.677867 4.677863 22 O 4.269756 3.468216 3.373787 4.624727 5.305506 23 O 3.468209 4.269744 4.840649 5.305515 4.624729 6 7 8 9 10 6 C 0.000000 7 H 2.172317 0.000000 8 H 3.395424 2.508746 0.000000 9 H 3.805901 4.306444 2.506291 0.000000 10 H 3.260230 4.504875 3.824452 2.597744 0.000000 11 H 3.292882 4.932055 4.310847 2.496087 1.800924 12 H 2.151844 4.310845 4.932046 4.173560 2.900648 13 H 2.120578 3.824469 4.504903 4.218050 2.259109 14 H 1.102356 2.506289 4.306444 4.888487 4.218034 15 C 2.915372 3.864454 3.376458 2.560817 3.796034 16 C 2.162425 3.376453 3.864452 3.666493 4.194260 17 C 3.768495 3.901900 3.083313 2.959305 4.845779 18 H 3.616698 4.817606 4.054754 2.489935 3.667088 19 C 2.831019 3.083308 3.901887 4.460874 5.350753 20 H 2.399412 4.054748 4.817607 4.403228 4.420681 21 O 3.716076 3.457505 3.457497 4.113411 5.653763 22 O 4.840653 4.705098 3.316879 3.113866 5.438157 23 O 3.373790 3.316867 4.705079 5.603208 6.292981 11 12 13 14 15 11 H 0.000000 12 H 2.288686 0.000000 13 H 2.900634 1.800924 0.000000 14 H 4.173578 2.496092 2.597735 0.000000 15 C 2.721286 3.260180 4.194251 3.666491 0.000000 16 C 3.260222 2.721257 3.796026 2.560816 1.408490 17 C 4.043271 4.643728 5.350755 4.460880 1.489173 18 H 2.232058 3.340131 4.420658 4.403218 1.092913 19 C 4.643764 4.043253 4.845779 2.959314 2.329783 20 H 3.340187 2.232038 3.667076 2.489931 2.234818 21 O 4.982424 4.982399 5.653769 4.113422 2.360164 22 O 4.723629 5.698404 6.292987 5.603216 2.503467 23 O 5.698441 4.723622 5.438158 3.113877 3.538302 16 17 18 19 20 16 C 0.000000 17 C 2.329783 0.000000 18 H 2.234818 2.250428 0.000000 19 C 1.489174 2.279215 3.348657 0.000000 20 H 1.092914 3.348655 2.697891 2.250428 0.000000 21 O 2.360164 1.408974 3.343755 1.408974 3.343753 22 O 3.538301 1.220536 2.931613 3.406911 4.535435 23 O 2.503468 3.406911 4.535437 1.220536 2.931613 21 22 23 21 O 0.000000 22 O 2.234736 0.000000 23 O 2.234736 4.438958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846263 -0.698625 1.436093 2 6 0 -0.846260 0.698611 1.436099 3 6 0 -1.303482 1.357238 0.296914 4 6 0 -2.401710 0.761481 -0.515879 5 6 0 -2.401703 -0.761475 -0.515897 6 6 0 -1.303484 -1.357241 0.296901 7 1 0 -0.349227 -1.254384 2.245690 8 1 0 -0.349221 1.254361 2.245700 9 1 0 -1.153365 2.444242 0.191672 10 1 0 -3.376305 1.129548 -0.088312 11 1 0 -2.352479 1.144359 -1.569828 12 1 0 -2.352448 -1.144327 -1.569854 13 1 0 -3.376304 -1.129561 -0.088359 14 1 0 -1.153373 -2.444245 0.191654 15 6 0 0.277377 0.704244 -1.026182 16 6 0 0.277380 -0.704246 -1.026182 17 6 0 1.466984 1.139609 -0.243284 18 1 0 -0.142045 1.348944 -1.802653 19 6 0 1.466987 -1.139606 -0.243282 20 1 0 -0.142034 -1.348947 -1.802657 21 8 0 2.154977 0.000003 0.218421 22 8 0 1.949499 2.219481 0.057982 23 8 0 1.949504 -2.219477 0.057988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578288 0.8580694 0.6509555 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55309 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87036 Alpha occ. eigenvalues -- -0.83208 -0.81045 -0.68082 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34507 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678937 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678938 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258719 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265216 Mulliken atomic charges: 1 1 C -0.150314 2 C -0.150314 3 C -0.083421 4 C -0.140040 5 C -0.140040 6 C -0.083421 7 H 0.152710 8 H 0.152710 9 H 0.138723 10 H 0.099377 11 H 0.090103 12 H 0.090103 13 H 0.099377 14 H 0.138722 15 C -0.206891 16 C -0.206890 17 C 0.321063 18 H 0.173267 19 C 0.321062 20 H 0.173267 21 O -0.258719 22 O -0.265216 23 O -0.265216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002396 2 C 0.002395 3 C 0.055302 4 C 0.049440 5 C 0.049440 6 C 0.055301 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033624 16 C -0.033623 17 C 0.321063 18 H 0.000000 19 C 0.321062 20 H 0.000000 21 O -0.258719 22 O -0.265216 23 O -0.265216 Sum of Mulliken charges= 0.00000 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,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,5,B12,4,A11,3,D10,0 H,6,B13,1,A12,2,D11,0 C,3,B14,2,A13,1,D12,0 C,15,B15,3,A14,2,D13,0 C,15,B16,3,A15,2,D14,0 H,15,B17,3,A16,2,D15,0 C,16,B18,15,A17,3,D16,0 H,16,B19,15,A18,3,D17,0 O,19,B20,16,A19,15,D18,0 O,17,B21,15,A20,3,D19,0 O,19,B22,16,A21,15,D20,0 Variables: B1=1.3972352 B2=1.39304789 B3=1.49052448 B4=1.5229557 B5=1.393048 B6=1.1006188 B7=1.10061875 B8=1.10235602 B9=1.12611005 B10=1.12242034 B11=1.12242063 B12=1.12610984 B13=1.10235612 B14=2.16242864 B15=1.40848994 B16=1.48917312 B17=1.09291332 B18=1.48917357 B19=1.09291356 B20=1.40897386 B21=1.22053567 B22=1.22053564 A1=118.21565225 A2=119.9199597 A3=113.55937925 A4=118.21570211 A5=120.73204338 A6=120.32790821 A7=119.97273291 A8=107.45681549 A9=110.08297386 A10=109.94430107 A11=109.07813505 A12=119.97265182 A13=96.75581249 A14=107.57618076 A15=100.02302926 A16=88.62558668 A17=106.99879609 A18=126.14930694 A19=109.01894998 A20=134.76746454 A21=134.76745374 D1=33.68218215 D2=-32.2174273 D3=0.00016109 D4=156.03745909 D5=-170.32129539 D6=-169.22576352 D7=88.50755717 D8=-155.97219744 D9=-123.8290357 D10=119.80911441 D11=169.2259384 D12=-65.8799339 D13=57.52439545 D14=-54.03132439 D15=-174.78793116 D16=-106.7227997 D17=101.55175919 D18=0.32063114 D19=-68.89402657 D20=-179.10072386 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||ENDO Cyclohexa-1,3-diene Male ic Anhydride TS optimisation||0,1|C,-0.0095805068,0.0178800179,0.00649 59923|C,-0.0096310999,0.0176362787,1.4037311653|C,1.2172881113,-0.0200 451925,2.0623902347|C,2.4020585618,0.6605734554,1.4667893094|C,2.40212 00553,0.6608258127,-0.0561663664|C,1.217385825,-0.0195751033,-0.652088 4536|H,-0.9504868872,-0.1130014855,-0.5493159877|H,-0.9505773455,-0.11 34402213,1.9594296024|H,1.2535254856,-0.1999435202,3.1493641304|H,2.40 08319626,1.7247690158,1.8350421546|H,3.347955497,0.1930796281,1.849615 5581|H,3.3480386772,0.1934390396,-0.4390705732|H,2.4009460585,1.725142 9354,-0.4240672453|H,1.2536987447,-0.1990915047,-1.7391230631|C,1.7960 821159,-1.9984960882,1.4090701285|C,1.7961253857,-1.9982529574,0.00058 02082|C,0.6020908683,-2.774788391,1.8442617432|H,2.6755343181,-1.92546 59536,2.0538103471|C,0.602158707,-2.7743924736,-0.4349527466|H,2.67561 82244,-1.9250072352,-0.6440805263|O,-0.0965734381,-3.2199259955,0.7045 561871|O,0.1326880961,-3.0963415877,2.9240635279|O,0.1328201367,-3.095 5693747,-1.514894389||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0515943 |RMSD=0.000e+000|RMSF=3.060e-006|Thermal=0.|Dipole=1.6185763,1.8075552 ,0.0003615|PG=C01 [X(C10H10O3)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:25:47 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------------------------------------- ENDO Cyclohexa-1,3-diene Maleic Anhydride TS optimisation --------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: ENDO_TS_optimisation.chk Charge = 0 Multiplicity = 1 C,0,-0.0095805068,0.0178800179,0.0064959923 C,0,-0.0096310999,0.0176362787,1.4037311653 C,0,1.2172881113,-0.0200451925,2.0623902347 C,0,2.4020585618,0.6605734554,1.4667893094 C,0,2.4021200553,0.6608258127,-0.0561663664 C,0,1.217385825,-0.0195751033,-0.6520884536 H,0,-0.9504868872,-0.1130014855,-0.5493159877 H,0,-0.9505773455,-0.1134402213,1.9594296024 H,0,1.2535254856,-0.1999435202,3.1493641304 H,0,2.4008319626,1.7247690158,1.8350421546 H,0,3.347955497,0.1930796281,1.8496155581 H,0,3.3480386772,0.1934390396,-0.4390705732 H,0,2.4009460585,1.7251429354,-0.4240672453 H,0,1.2536987447,-0.1990915047,-1.7391230631 C,0,1.7960821159,-1.9984960882,1.4090701285 C,0,1.7961253857,-1.9982529574,0.0005802082 C,0,0.6020908683,-2.774788391,1.8442617432 H,0,2.6755343181,-1.9254659536,2.0538103471 C,0,0.602158707,-2.7743924736,-0.4349527466 H,0,2.6756182244,-1.9250072352,-0.6440805263 O,0,-0.0965734381,-3.2199259955,0.7045561871 O,0,0.1326880961,-3.0963415877,2.9240635279 O,0,0.1328201367,-3.0955693747,-1.514894389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7065 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.7066 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.831 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.3994 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(4,11) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.7279 calculate D2E/DX2 analytically ! ! R17 R(4,18) 2.6659 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(5,12) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7278 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.6659 calculate D2E/DX2 analytically ! ! R23 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.1624 calculate D2E/DX2 analytically ! ! R25 R(6,19) 2.831 calculate D2E/DX2 analytically ! ! R26 R(6,20) 2.3994 calculate D2E/DX2 analytically ! ! R27 R(9,15) 2.5608 calculate D2E/DX2 analytically ! ! R28 R(11,15) 2.7213 calculate D2E/DX2 analytically ! ! R29 R(12,16) 2.7213 calculate D2E/DX2 analytically ! ! R30 R(14,16) 2.5608 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.4892 calculate D2E/DX2 analytically ! ! R33 R(15,18) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.4892 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(17,21) 1.409 calculate D2E/DX2 analytically ! ! R37 R(17,22) 1.2205 calculate D2E/DX2 analytically ! ! R38 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R39 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3279 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.732 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2157 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3279 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7321 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.92 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9727 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.2575 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.5594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.4568 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.083 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.0781 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.9443 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.4386 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5594 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.9443 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.0781 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.0828 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.457 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.4386 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.9202 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 119.9727 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 116.2574 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 106.9988 calculate D2E/DX2 analytically ! ! A26 A(16,15,18) 126.1493 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 120.5052 calculate D2E/DX2 analytically ! ! A28 A(15,16,19) 106.9988 calculate D2E/DX2 analytically ! ! A29 A(15,16,20) 126.1493 calculate D2E/DX2 analytically ! ! A30 A(19,16,20) 120.5051 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 109.019 calculate D2E/DX2 analytically ! ! A32 A(15,17,22) 134.7675 calculate D2E/DX2 analytically ! ! A33 A(21,17,22) 116.2114 calculate D2E/DX2 analytically ! ! A34 A(16,19,21) 109.0189 calculate D2E/DX2 analytically ! ! A35 A(16,19,23) 134.7675 calculate D2E/DX2 analytically ! ! A36 A(21,19,23) 116.2114 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.9617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.3213 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.3215 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.6819 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 169.2259 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 156.0375 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -1.0547 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 33.6822 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -169.2258 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -156.0371 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 1.055 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -32.2174 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 88.5076 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -155.9722 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 169.8682 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -69.4069 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,11) 46.1134 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.001 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -123.829 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 119.8091 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -119.8069 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 116.3631 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 0.0012 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 123.8312 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0012 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) -116.3607 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 32.2159 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) -169.8696 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) 155.9705 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) -46.1149 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -88.5092 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) 69.4053 calculate D2E/DX2 analytically ! ! D34 D(17,15,16,19) 0.0001 calculate D2E/DX2 analytically ! ! D35 D(17,15,16,20) -151.7253 calculate D2E/DX2 analytically ! ! D36 D(18,15,16,19) 151.7259 calculate D2E/DX2 analytically ! ! D37 D(18,15,16,20) 0.0005 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,21) -0.3209 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,22) 179.1005 calculate D2E/DX2 analytically ! ! D40 D(18,15,17,21) -153.9648 calculate D2E/DX2 analytically ! ! D41 D(18,15,17,22) 25.4566 calculate D2E/DX2 analytically ! ! D42 D(15,16,19,21) 0.3206 calculate D2E/DX2 analytically ! ! D43 D(15,16,19,23) -179.1007 calculate D2E/DX2 analytically ! ! D44 D(20,16,19,21) 153.9643 calculate D2E/DX2 analytically ! ! D45 D(20,16,19,23) -25.4571 calculate D2E/DX2 analytically ! ! D46 D(15,17,21,19) 0.5216 calculate D2E/DX2 analytically ! ! D47 D(22,17,21,19) -179.0205 calculate D2E/DX2 analytically ! ! D48 D(16,19,21,17) -0.5216 calculate D2E/DX2 analytically ! ! D49 D(23,19,21,17) 179.0205 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009581 0.017880 0.006496 2 6 0 -0.009631 0.017636 1.403731 3 6 0 1.217288 -0.020045 2.062390 4 6 0 2.402059 0.660573 1.466789 5 6 0 2.402120 0.660826 -0.056166 6 6 0 1.217386 -0.019575 -0.652088 7 1 0 -0.950487 -0.113001 -0.549316 8 1 0 -0.950577 -0.113440 1.959430 9 1 0 1.253525 -0.199944 3.149364 10 1 0 2.400832 1.724769 1.835042 11 1 0 3.347955 0.193080 1.849616 12 1 0 3.348039 0.193439 -0.439071 13 1 0 2.400946 1.725143 -0.424067 14 1 0 1.253699 -0.199092 -1.739123 15 6 0 1.796082 -1.998496 1.409070 16 6 0 1.796125 -1.998253 0.000580 17 6 0 0.602091 -2.774788 1.844262 18 1 0 2.675534 -1.925466 2.053810 19 6 0 0.602159 -2.774392 -0.434953 20 1 0 2.675618 -1.925007 -0.644081 21 8 0 -0.096573 -3.219926 0.704556 22 8 0 0.132688 -3.096342 2.924064 23 8 0 0.132820 -3.095569 -1.514894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 C 2.394441 1.393048 0.000000 4 C 2.891628 2.496716 1.490524 0.000000 5 C 2.496719 2.891632 2.521050 1.522956 0.000000 6 C 1.393048 2.394441 2.714479 2.521050 1.490525 7 H 1.100619 2.171789 3.395423 3.987814 3.475914 8 H 2.171790 1.100619 2.172318 3.475911 3.987818 9 H 3.394187 2.165673 1.102356 2.211487 3.512210 10 H 3.473779 2.985073 2.120575 1.126110 2.169942 11 H 3.834166 3.391604 2.151845 1.122420 2.178393 12 H 3.391601 3.834158 3.292868 2.178393 1.122421 13 H 2.985091 3.473803 3.260245 2.169942 1.126110 14 H 2.165672 3.394187 3.805902 3.512211 2.211487 15 C 3.048509 2.706551 2.162429 2.727854 3.096158 16 C 2.706548 3.048508 2.915376 3.096172 2.727847 17 C 3.398606 2.892388 2.831017 3.896676 4.319164 18 H 3.895886 3.377627 2.399413 2.665892 3.348979 19 C 2.892384 3.398598 3.768492 4.319173 3.896674 20 H 3.377625 3.895890 3.616710 3.349005 2.665891 21 O 3.313343 3.313339 3.716071 4.677867 4.677863 22 O 4.269756 3.468216 3.373787 4.624727 5.305506 23 O 3.468209 4.269744 4.840649 5.305515 4.624729 6 7 8 9 10 6 C 0.000000 7 H 2.172317 0.000000 8 H 3.395424 2.508746 0.000000 9 H 3.805901 4.306444 2.506291 0.000000 10 H 3.260230 4.504875 3.824452 2.597744 0.000000 11 H 3.292882 4.932055 4.310847 2.496087 1.800924 12 H 2.151844 4.310845 4.932046 4.173560 2.900648 13 H 2.120578 3.824469 4.504903 4.218050 2.259109 14 H 1.102356 2.506289 4.306444 4.888487 4.218034 15 C 2.915372 3.864454 3.376458 2.560817 3.796034 16 C 2.162425 3.376453 3.864452 3.666493 4.194260 17 C 3.768495 3.901900 3.083313 2.959305 4.845779 18 H 3.616698 4.817606 4.054754 2.489935 3.667088 19 C 2.831019 3.083308 3.901887 4.460874 5.350753 20 H 2.399412 4.054748 4.817607 4.403228 4.420681 21 O 3.716076 3.457505 3.457497 4.113411 5.653763 22 O 4.840653 4.705098 3.316879 3.113866 5.438157 23 O 3.373790 3.316867 4.705079 5.603208 6.292981 11 12 13 14 15 11 H 0.000000 12 H 2.288686 0.000000 13 H 2.900634 1.800924 0.000000 14 H 4.173578 2.496092 2.597735 0.000000 15 C 2.721286 3.260180 4.194251 3.666491 0.000000 16 C 3.260222 2.721257 3.796026 2.560816 1.408490 17 C 4.043271 4.643728 5.350755 4.460880 1.489173 18 H 2.232058 3.340131 4.420658 4.403218 1.092913 19 C 4.643764 4.043253 4.845779 2.959314 2.329783 20 H 3.340187 2.232038 3.667076 2.489931 2.234818 21 O 4.982424 4.982399 5.653769 4.113422 2.360164 22 O 4.723629 5.698404 6.292987 5.603216 2.503467 23 O 5.698441 4.723622 5.438158 3.113877 3.538302 16 17 18 19 20 16 C 0.000000 17 C 2.329783 0.000000 18 H 2.234818 2.250428 0.000000 19 C 1.489174 2.279215 3.348657 0.000000 20 H 1.092914 3.348655 2.697891 2.250428 0.000000 21 O 2.360164 1.408974 3.343755 1.408974 3.343753 22 O 3.538301 1.220536 2.931613 3.406911 4.535435 23 O 2.503468 3.406911 4.535437 1.220536 2.931613 21 22 23 21 O 0.000000 22 O 2.234736 0.000000 23 O 2.234736 4.438958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846263 -0.698625 1.436093 2 6 0 -0.846260 0.698611 1.436099 3 6 0 -1.303482 1.357238 0.296914 4 6 0 -2.401710 0.761481 -0.515879 5 6 0 -2.401703 -0.761475 -0.515897 6 6 0 -1.303484 -1.357241 0.296901 7 1 0 -0.349227 -1.254384 2.245690 8 1 0 -0.349221 1.254361 2.245700 9 1 0 -1.153365 2.444242 0.191672 10 1 0 -3.376305 1.129548 -0.088312 11 1 0 -2.352479 1.144359 -1.569828 12 1 0 -2.352448 -1.144327 -1.569854 13 1 0 -3.376304 -1.129561 -0.088359 14 1 0 -1.153373 -2.444245 0.191654 15 6 0 0.277377 0.704244 -1.026182 16 6 0 0.277380 -0.704246 -1.026182 17 6 0 1.466984 1.139609 -0.243284 18 1 0 -0.142045 1.348944 -1.802653 19 6 0 1.466987 -1.139606 -0.243282 20 1 0 -0.142034 -1.348947 -1.802657 21 8 0 2.154977 0.000003 0.218421 22 8 0 1.949499 2.219481 0.057982 23 8 0 1.949504 -2.219477 0.057988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578288 0.8580694 0.6509555 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5704761864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: ENDO_TS_optimisation.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484458 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424741 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306298 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442579 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403447 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403803 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.391D-04 DiagD=F ESCF= -1.404017 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403921 Diff= 0.959D-04 RMSDP= 0.104D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403923 Diff=-0.176D-05 RMSDP= 0.174D-04. It= 10 PL= 0.672D-05 DiagD=F ESCF= -1.403926 Diff=-0.331D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403925 Diff= 0.136D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403925 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403925 Diff=-0.383D-07 RMSDP= 0.293D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403925 Diff= 0.781D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403925 Diff=-0.772D-07 RMSDP= 0.698D-05. It= 16 PL= 0.324D-06 DiagD=F ESCF= -1.403925 Diff=-0.436D-06 RMSDP= 0.614D-07. It= 17 PL= 0.168D-06 DiagD=F ESCF= -1.403925 Diff= 0.334D-06 RMSDP= 0.448D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 55 Difference= 1.6728407875D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1629937056D-04 Energy= -0.051594300074 NIter= 18. Dipole moment= -2.304667 -0.000005 -0.758656 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55309 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87036 Alpha occ. eigenvalues -- -0.83208 -0.81045 -0.68082 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34507 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150314 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678937 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678938 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258719 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265216 Mulliken atomic charges: 1 1 C -0.150314 2 C -0.150314 3 C -0.083421 4 C -0.140040 5 C -0.140040 6 C -0.083421 7 H 0.152710 8 H 0.152710 9 H 0.138723 10 H 0.099377 11 H 0.090103 12 H 0.090103 13 H 0.099377 14 H 0.138722 15 C -0.206891 16 C -0.206890 17 C 0.321063 18 H 0.173267 19 C 0.321062 20 H 0.173267 21 O -0.258719 22 O -0.265216 23 O -0.265216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002396 2 C 0.002395 3 C 0.055302 4 C 0.049440 5 C 0.049440 6 C 0.055301 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033624 16 C -0.033623 17 C 0.321063 18 H 0.000000 19 C 0.321062 20 H 0.000000 21 O -0.258719 22 O -0.265216 23 O -0.265216 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188975 2 C -0.188976 3 C -0.066362 4 C -0.041898 5 C -0.041898 6 C -0.066366 7 H 0.147455 8 H 0.147454 9 H 0.098161 10 H 0.050511 11 H 0.036095 12 H 0.036094 13 H 0.050512 14 H 0.098161 15 C -0.150840 16 C -0.150814 17 C 1.115109 18 H 0.116837 19 C 1.115108 20 H 0.116837 21 O -0.809930 22 O -0.710944 23 O -0.710943 Sum of APT charges= 0.00039 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041520 2 C -0.041522 3 C 0.031799 4 C 0.044708 5 C 0.044708 6 C 0.031795 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034003 16 C -0.033977 17 C 1.115109 18 H 0.000000 19 C 1.115108 20 H 0.000000 21 O -0.809930 22 O -0.710944 23 O -0.710943 Sum of APT charges= 0.00039 Full mass-weighted force constant matrix: Low frequencies --- -805.6112 -5.1276 -4.0307 -2.3463 0.0106 0.0785 Low frequencies --- 0.1389 62.2907 111.6227 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5092384 23.6535951 8.9878831 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 -- -805.6112 62.2906 111.6227 Red. masses -- 6.6975 4.3310 6.7986 Frc consts -- 2.5610 0.0099 0.0499 IR Inten -- 71.3251 1.5369 3.4275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 2 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 3 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 5 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 6 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 7 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 8 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 9 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 10 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 11 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.07 0.00 0.06 12 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.07 0.00 0.06 13 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 14 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 15 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 16 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 17 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 18 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 19 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 20 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 21 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5089 166.2093 188.1307 Red. masses -- 7.1882 15.5288 2.2231 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2318 0.9951 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.02 4 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 5 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 6 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 7 1 -0.15 0.08 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 0.15 0.08 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 9 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 10 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 12 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 13 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 14 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 18 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7285 241.4682 340.2746 Red. masses -- 4.0736 3.2262 3.0425 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6993 0.6202 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 2 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 4 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 5 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 6 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 7 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 9 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 10 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 11 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 12 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 13 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 14 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 16 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 17 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 18 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3122 447.5523 492.3262 Red. masses -- 10.8569 7.7059 2.1124 Frc consts -- 0.9845 0.9094 0.3017 IR Inten -- 18.5131 0.2207 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 2 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 4 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 5 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 6 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 7 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 8 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 9 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 10 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 11 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 12 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 13 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 14 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 15 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 16 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 17 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 18 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 19 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 20 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6538 583.2016 600.5472 Red. masses -- 6.4127 5.5394 5.4335 Frc consts -- 1.1415 1.1101 1.1546 IR Inten -- 11.9081 0.8325 0.8033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 2 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 3 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 4 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 5 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 6 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 7 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 8 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 0.00 9 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 10 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 11 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 12 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 13 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 14 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 15 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 16 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 17 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 18 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 19 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 20 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.7608 698.3019 732.2093 Red. masses -- 7.2733 12.1304 5.8981 Frc consts -- 1.9685 3.4851 1.8631 IR Inten -- 6.6441 1.3811 5.9583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 5 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 7 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 8 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 9 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 10 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 11 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 12 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 13 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 15 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 17 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 18 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 19 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 20 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 21 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3061 800.2550 801.7047 Red. masses -- 6.3616 1.2572 1.1400 Frc consts -- 2.2414 0.4744 0.4317 IR Inten -- 2.3070 1.4790 62.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 -0.01 4 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 5 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 6 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 7 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 8 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 9 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.27 10 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 11 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 12 1 0.03 0.00 -0.01 0.35 0.25 -0.02 0.13 0.08 -0.01 13 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.33 -0.03 -0.08 -0.13 14 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.27 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 17 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6863 895.6292 973.8765 Red. masses -- 1.5262 1.1394 1.5916 Frc consts -- 0.6958 0.5385 0.8894 IR Inten -- 1.6666 15.7063 0.1928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 2 6 0.01 -0.05 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.07 0.01 4 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 5 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 6 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.07 -0.01 7 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 8 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 9 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.31 0.01 -0.14 10 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 11 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 12 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 13 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 -0.12 -0.03 -0.14 14 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.31 0.01 0.14 15 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 17 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 18 1 -0.02 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.6259 982.6812 995.0155 Red. masses -- 1.3116 1.4253 1.9055 Frc consts -- 0.7431 0.8109 1.1115 IR Inten -- 1.7890 6.1687 0.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 -0.02 0.06 -0.04 0.06 -0.08 2 6 0.05 0.00 0.00 0.11 -0.02 -0.06 0.04 0.06 0.08 3 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 4 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 -0.08 5 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 0.08 6 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 7 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 8 1 -0.19 0.01 0.14 -0.49 0.03 0.26 0.10 0.08 0.02 9 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 -0.27 -0.06 0.14 10 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 12 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 13 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 14 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 0.27 -0.06 -0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 17 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 18 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 -0.33 0.15 0.31 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 0.33 0.15 -0.31 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8412 1060.3558 1071.5889 Red. masses -- 2.1771 1.6495 1.9830 Frc consts -- 1.4381 1.0927 1.3416 IR Inten -- 1.7647 2.2264 7.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 5 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 6 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 7 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 8 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 9 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 10 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.01 0.15 11 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.10 0.05 -0.02 12 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.10 0.05 0.02 13 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.01 -0.15 14 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 15 6 -0.03 0.01 -0.05 0.04 -0.02 -0.01 0.06 -0.03 0.09 16 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.01 -0.06 -0.03 -0.09 17 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 18 1 -0.04 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 19 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 20 1 -0.04 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 8 0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.16 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0058 1099.5398 1099.6950 Red. masses -- 1.5613 2.4175 1.7794 Frc consts -- 1.1010 1.7220 1.2678 IR Inten -- 5.1877 7.7898 13.9089 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 0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 4 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 5 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 7 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 8 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 9 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 10 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 11 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 12 1 0.06 -0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 0.10 13 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 14 1 0.03 0.03 -0.16 0.03 0.00 0.06 0.05 0.11 -0.16 15 6 -0.10 0.02 -0.06 0.13 0.01 0.10 0.04 -0.02 -0.01 16 6 -0.10 -0.02 -0.06 0.13 -0.01 0.10 -0.04 -0.02 0.01 17 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 18 1 0.28 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 19 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 20 1 0.28 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 22 8 0.02 0.05 0.02 -0.04 -0.07 -0.02 0.00 -0.02 0.00 23 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.3957 1170.6480 1181.9657 Red. masses -- 1.2116 1.1505 1.2199 Frc consts -- 0.9696 0.9290 1.0042 IR Inten -- 1.6843 1.5494 0.7352 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 5 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 6 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 7 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.39 0.25 8 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.39 0.25 9 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 10 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 11 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 12 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 13 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4405 1204.1387 1209.2288 Red. masses -- 1.4188 1.1367 3.1668 Frc consts -- 1.2067 0.9710 2.7282 IR Inten -- 1.1332 29.5424 237.9309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 5 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 6 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 7 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.07 8 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.07 9 1 0.14 -0.09 0.16 0.33 -0.01 0.46 -0.18 0.00 -0.30 10 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 11 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 12 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 13 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 14 1 0.14 0.09 0.16 -0.33 -0.01 -0.46 0.18 0.00 0.30 15 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 16 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 17 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 18 1 0.07 -0.01 -0.04 -0.03 -0.07 -0.06 -0.33 -0.34 -0.16 19 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 20 1 0.07 0.01 -0.04 0.03 -0.07 0.06 0.33 -0.34 0.16 21 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3933 1306.5633 1335.6043 Red. masses -- 1.1159 2.8544 1.3217 Frc consts -- 1.0116 2.8710 1.3891 IR Inten -- 2.6863 11.1357 0.0598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 2 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 5 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 7 1 -0.02 -0.04 -0.04 0.01 0.08 0.05 0.07 0.39 0.22 8 1 -0.02 0.04 -0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 9 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 10 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 11 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 12 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 13 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 14 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 15 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 16 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 18 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 19 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 20 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4331 1391.5777 1403.8970 Red. masses -- 1.1131 8.0372 1.4215 Frc consts -- 1.2697 9.1700 1.6507 IR Inten -- 2.6393 207.4198 10.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 3 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 4 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 5 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 6 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 7 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 8 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 9 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.09 0.04 0.09 10 1 -0.07 0.25 -0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 11 1 -0.44 0.24 0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 12 1 0.44 0.24 -0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 13 1 0.07 0.25 0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.09 -0.04 0.09 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 18 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 19 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 20 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3018 1441.3633 1480.2445 Red. masses -- 2.1307 2.3176 5.6629 Frc consts -- 2.4898 2.8368 7.3107 IR Inten -- 1.4526 3.1154 98.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 3 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 4 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 5 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 6 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 7 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 8 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 9 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 10 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 11 1 0.20 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 12 1 0.20 0.38 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 13 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 18 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1545.0317 1672.6477 1695.4035 Red. masses -- 4.5410 9.5429 8.4368 Frc consts -- 6.3867 15.7305 14.2881 IR Inten -- 2.7873 13.5344 18.2251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 4 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 5 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 6 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 7 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 8 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 9 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 10 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 11 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 12 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 13 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 14 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3623 2175.7805 2985.4384 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1670 35.9178 5.7038 IR Inten -- 616.6769 199.7845 0.5100 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 0.00 0.00 -0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.04 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 6 0.04 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 17 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9610 3078.3583 3079.2536 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2918 6.3391 2.0305 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 5 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 12 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 13 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 14 1 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.6000 3165.5570 3179.2847 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3641 6.3612 6.4192 IR Inten -- 49.0987 10.7112 46.6041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 2 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 7 1 0.07 -0.08 0.12 -0.09 0.10 -0.14 0.31 -0.35 0.51 8 1 -0.07 -0.08 -0.12 -0.09 -0.10 -0.14 -0.31 -0.35 -0.51 9 1 0.09 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.68 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 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 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6603 3219.9487 3226.7595 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6009 6.6710 IR Inten -- 73.6796 52.8607 86.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 8 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.02 -0.27 0.42 -0.50 0.27 -0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.806742103.257972772.44941 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85807 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485702.7 (Joules/Mol) 116.08573 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.62 160.60 163.31 239.14 270.68 (Kelvin) 319.02 347.42 489.58 564.45 643.93 708.35 790.83 839.10 864.05 975.15 1004.70 1053.48 1112.61 1151.39 1153.47 1265.67 1288.61 1401.19 1410.90 1413.86 1431.60 1523.43 1525.61 1541.78 1574.03 1581.99 1582.21 1676.74 1684.30 1700.58 1728.60 1732.48 1739.81 1784.65 1879.85 1921.63 2001.96 2002.17 2019.89 2026.23 2073.80 2129.74 2222.95 2406.56 2439.30 3020.51 3130.46 4295.37 4327.78 4429.07 4430.35 4553.15 4554.52 4574.28 4589.20 4632.78 4642.58 Zero-point correction= 0.184994 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.148847 Sum of electronic and zero-point Energies= 0.133400 Sum of electronic and thermal Energies= 0.143590 Sum of electronic and thermal Enthalpies= 0.144535 Sum of electronic and thermal Free Energies= 0.097252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 39.448 99.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.486 27.572 Vibration 1 0.597 1.972 4.383 Vibration 2 0.607 1.940 3.241 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.343078D-68 -68.464607 -157.645583 Total V=0 0.423374D+17 16.626725 38.284448 Vib (Bot) 0.354778D-82 -82.450044 -189.848242 Vib (Bot) 1 0.331425D+01 0.520386 1.198233 Vib (Bot) 2 0.183422D+01 0.263451 0.606619 Vib (Bot) 3 0.180300D+01 0.255996 0.589453 Vib (Bot) 4 0.121397D+01 0.084207 0.193894 Vib (Bot) 5 0.106456D+01 0.027169 0.062558 Vib (Bot) 6 0.891450D+00 -0.049903 -0.114906 Vib (Bot) 7 0.811491D+00 -0.090716 -0.208882 Vib (Bot) 8 0.545597D+00 -0.263128 -0.605875 Vib (Bot) 9 0.456865D+00 -0.340213 -0.783368 Vib (Bot) 10 0.383927D+00 -0.415751 -0.957302 Vib (Bot) 11 0.336096D+00 -0.473536 -1.090357 Vib (Bot) 12 0.285606D+00 -0.544232 -1.253141 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248500D+00 -0.604674 -1.392314 Vib (V=0) 0.437812D+03 2.641288 6.081790 Vib (V=0) 1 0.385176D+01 0.585659 1.348530 Vib (V=0) 2 0.240115D+01 0.380419 0.875947 Vib (V=0) 3 0.237105D+01 0.374940 0.863331 Vib (V=0) 4 0.181290D+01 0.258375 0.594930 Vib (V=0) 5 0.167613D+01 0.224308 0.516487 Vib (V=0) 6 0.152210D+01 0.182443 0.420089 Vib (V=0) 7 0.145316D+01 0.162314 0.373742 Vib (V=0) 8 0.124005D+01 0.093440 0.215153 Vib (V=0) 9 0.117729D+01 0.070884 0.163217 Vib (V=0) 10 0.113040D+01 0.053231 0.122569 Vib (V=0) 11 0.110246D+01 0.042364 0.097546 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105835D+01 0.024628 0.056709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006108 -0.000001229 0.000000312 2 6 -0.000006147 -0.000001302 -0.000000349 3 6 0.000010014 0.000003932 0.000008142 4 6 -0.000000523 -0.000002254 -0.000000899 5 6 -0.000000477 -0.000002339 0.000000900 6 6 0.000009966 0.000004037 -0.000008178 7 1 -0.000000104 -0.000000016 -0.000000077 8 1 -0.000000103 -0.000000085 0.000000067 9 1 0.000000540 -0.000002165 -0.000002006 10 1 -0.000000333 0.000000166 -0.000000598 11 1 -0.000001050 -0.000000768 -0.000000200 12 1 -0.000001006 -0.000000579 0.000000179 13 1 -0.000000490 0.000000168 0.000000638 14 1 0.000000572 -0.000002223 0.000002010 15 6 -0.000001756 -0.000001878 0.000006524 16 6 -0.000001715 -0.000002069 -0.000006607 17 6 0.000002591 -0.000000540 -0.000001976 18 1 -0.000002321 0.000004121 -0.000000458 19 6 0.000002775 -0.000000636 0.000002077 20 1 -0.000002392 0.000004177 0.000000479 21 8 -0.000000865 0.000001114 0.000000038 22 8 -0.000000529 0.000000179 -0.000000236 23 8 -0.000000540 0.000000188 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010014 RMS 0.000003070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007551 RMS 0.000001435 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04118 0.00142 0.00602 0.00742 0.00778 Eigenvalues --- 0.00967 0.01151 0.01241 0.01355 0.01398 Eigenvalues --- 0.01611 0.01781 0.02000 0.02157 0.02431 Eigenvalues --- 0.02755 0.03118 0.03341 0.03763 0.04188 Eigenvalues --- 0.04353 0.04490 0.05963 0.07114 0.07587 Eigenvalues --- 0.08399 0.08446 0.08707 0.09555 0.10626 Eigenvalues --- 0.10714 0.11155 0.11241 0.12455 0.14379 Eigenvalues --- 0.17071 0.17128 0.17258 0.21925 0.28116 Eigenvalues --- 0.30277 0.30674 0.31341 0.31448 0.31943 Eigenvalues --- 0.32506 0.33842 0.34093 0.35544 0.36205 Eigenvalues --- 0.36364 0.37387 0.38808 0.38925 0.39670 Eigenvalues --- 0.39868 0.43951 0.49104 0.55287 0.61632 Eigenvalues --- 0.67774 1.17405 1.185761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10309 -0.10682 0.00107 0.13274 -0.10682 R6 R7 R8 R9 R10 1 0.00107 0.13274 -0.01589 -0.01250 0.36263 R11 R12 R13 R14 R15 1 0.14236 0.11649 0.00410 0.00154 -0.00002 R16 R17 R18 R19 R20 1 0.15312 -0.02695 -0.01589 -0.00002 0.00154 R21 R22 R23 R24 R25 1 0.15313 -0.02693 -0.01250 0.36263 0.14238 R26 R27 R28 R29 R30 1 0.11648 0.21441 0.01702 0.01703 0.21440 R31 R32 R33 R34 R35 1 -0.11707 0.00141 -0.01042 0.00141 -0.01042 R36 R37 R38 R39 A1 1 0.00501 -0.00284 0.00501 -0.00284 0.01416 A2 A3 A4 A5 A6 1 -0.03710 0.02115 0.01417 -0.03710 0.02115 A7 A8 A9 A10 A11 1 0.04116 0.02602 0.00233 0.01479 -0.01340 A12 A13 A14 A15 A16 1 0.00361 -0.00851 0.00119 0.00097 0.01480 A17 A18 A19 A20 A21 1 0.00119 -0.00851 0.00361 -0.01340 0.00097 A22 A23 A24 A25 A26 1 0.04116 0.02602 0.00233 0.01986 0.05868 A27 A28 A29 A30 A31 1 0.01845 0.01987 0.05867 0.01846 -0.01401 A32 A33 A34 A35 A36 1 0.00736 0.00672 -0.01401 0.00736 0.00672 A37 D1 D2 D3 D4 1 -0.01114 0.00000 0.00967 -0.00967 0.00000 D5 D6 D7 D8 D9 1 0.13349 -0.06470 0.14907 -0.04912 -0.13349 D10 D11 D12 D13 D14 1 0.06471 -0.14907 0.04913 0.12694 0.11619 D15 D16 D17 D18 D19 1 0.11178 -0.06900 -0.07975 -0.08415 0.00000 D20 D21 D22 D23 D24 1 -0.01643 -0.01337 0.01338 -0.00306 0.00000 D25 D26 D27 D28 D29 1 0.01644 0.00000 0.00306 -0.12695 0.06899 D30 D31 D32 D33 D34 1 -0.11179 0.08415 -0.11619 0.07975 0.00000 D35 D36 D37 D38 D39 1 -0.20295 0.20294 -0.00001 0.03235 0.04058 D40 D41 D42 D43 D44 1 -0.17044 -0.16220 -0.03236 -0.04059 0.17044 D45 D46 D47 D48 D49 1 0.16221 -0.05274 -0.05929 0.05274 0.05929 Angle between quadratic step and forces= 66.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00000 0.00000 0.00000 0.00000 2.64039 R2 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11463 0.00000 0.00000 -0.00004 -0.00004 5.11460 R5 2.63248 0.00001 0.00000 0.00002 0.00002 2.63249 R6 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R7 5.11464 0.00000 0.00000 -0.00004 -0.00004 5.11460 R8 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R9 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R10 4.08640 0.00000 0.00000 -0.00003 -0.00003 4.08637 R11 5.34985 0.00000 0.00000 0.00007 0.00007 5.34992 R12 4.53423 0.00000 0.00000 -0.00015 -0.00015 4.53409 R13 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R14 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R15 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R16 5.15490 0.00000 0.00000 -0.00003 -0.00003 5.15486 R17 5.03781 0.00000 0.00000 -0.00016 -0.00016 5.03765 R18 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R19 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R20 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R21 5.15488 0.00000 0.00000 -0.00002 -0.00002 5.15486 R22 5.03780 0.00000 0.00000 -0.00016 -0.00016 5.03764 R23 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R24 4.08639 0.00000 0.00000 -0.00002 -0.00002 4.08637 R25 5.34985 0.00000 0.00000 0.00007 0.00007 5.34992 R26 4.53423 0.00000 0.00000 -0.00014 -0.00014 4.53409 R27 4.83924 0.00000 0.00000 -0.00007 -0.00007 4.83917 R28 5.14248 0.00000 0.00000 -0.00005 -0.00005 5.14243 R29 5.14243 0.00000 0.00000 0.00000 0.00000 5.14243 R30 4.83924 0.00000 0.00000 -0.00007 -0.00007 4.83917 R31 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R32 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R33 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R34 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R35 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R36 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R37 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R38 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R39 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A3 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A4 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A7 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A8 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A9 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A10 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A11 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A12 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A13 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A14 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A15 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A16 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A17 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A18 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A19 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A22 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A23 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A24 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A25 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A26 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A27 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A28 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A29 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A30 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A31 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A32 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A35 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97267 0.00000 0.00000 0.00000 0.00000 -2.97267 D3 2.97267 0.00000 0.00000 0.00000 0.00000 2.97267 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.58786 0.00000 0.00000 0.00001 0.00001 -0.58785 D6 2.95355 0.00000 0.00000 -0.00004 -0.00004 2.95351 D7 2.72337 0.00000 0.00000 0.00001 0.00001 2.72338 D8 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D9 0.58786 0.00000 0.00000 -0.00002 -0.00002 0.58785 D10 -2.95355 0.00000 0.00000 0.00004 0.00004 -2.95351 D11 -2.72336 0.00000 0.00000 -0.00002 -0.00002 -2.72338 D12 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 D13 -0.56230 0.00000 0.00000 0.00003 0.00003 -0.56227 D14 1.54475 0.00000 0.00000 0.00002 0.00002 1.54477 D15 -2.72223 0.00000 0.00000 0.00003 0.00003 -2.72220 D16 2.96476 0.00000 0.00000 -0.00002 -0.00002 2.96473 D17 -1.21138 0.00000 0.00000 -0.00003 -0.00003 -1.21141 D18 0.80483 0.00000 0.00000 -0.00002 -0.00002 0.80481 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -2.16122 0.00000 0.00000 -0.00002 -0.00002 -2.16124 D21 2.09106 0.00000 0.00000 -0.00002 -0.00002 2.09104 D22 -2.09102 0.00000 0.00000 -0.00002 -0.00002 -2.09104 D23 2.03092 0.00000 0.00000 -0.00002 -0.00002 2.03090 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 2.16126 0.00000 0.00000 -0.00002 -0.00002 2.16124 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.03088 0.00000 0.00000 -0.00002 -0.00002 -2.03090 D28 0.56227 0.00000 0.00000 0.00000 0.00000 0.56227 D29 -2.96478 0.00000 0.00000 0.00005 0.00005 -2.96474 D30 2.72220 0.00000 0.00000 0.00000 0.00000 2.72220 D31 -0.80486 0.00000 0.00000 0.00005 0.00005 -0.80481 D32 -1.54478 0.00000 0.00000 0.00001 0.00001 -1.54477 D33 1.21135 0.00000 0.00000 0.00005 0.00005 1.21141 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.64811 0.00000 0.00000 -0.00004 -0.00004 -2.64814 D36 2.64812 0.00000 0.00000 0.00003 0.00003 2.64814 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -0.00560 0.00000 0.00000 -0.00001 -0.00001 -0.00561 D39 3.12589 0.00000 0.00000 0.00001 0.00001 3.12590 D40 -2.68719 0.00000 0.00000 -0.00003 -0.00003 -2.68723 D41 0.44430 0.00000 0.00000 -0.00002 -0.00002 0.44429 D42 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D43 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D44 2.68718 0.00000 0.00000 0.00004 0.00004 2.68723 D45 -0.44431 0.00000 0.00000 0.00002 0.00002 -0.44429 D46 0.00910 0.00000 0.00000 0.00002 0.00002 0.00912 D47 -3.12450 0.00000 0.00000 0.00000 0.00000 -3.12449 D48 -0.00910 0.00000 0.00000 -0.00002 -0.00002 -0.00912 D49 3.12450 0.00000 0.00000 0.00000 0.00000 3.12449 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.240661D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7065 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,15) 2.7066 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R11 R(3,17) 2.831 -DE/DX = 0.0 ! ! R12 R(3,18) 2.3994 -DE/DX = 0.0 ! ! R13 R(4,5) 1.523 -DE/DX = 0.0 ! ! R14 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R15 R(4,11) 1.1224 -DE/DX = 0.0 ! ! R16 R(4,15) 2.7279 -DE/DX = 0.0 ! ! R17 R(4,18) 2.6659 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R19 R(5,12) 1.1224 -DE/DX = 0.0 ! ! R20 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7278 -DE/DX = 0.0 ! ! R22 R(5,20) 2.6659 -DE/DX = 0.0 ! ! R23 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.1624 -DE/DX = 0.0 ! ! R25 R(6,19) 2.831 -DE/DX = 0.0 ! ! R26 R(6,20) 2.3994 -DE/DX = 0.0 ! ! R27 R(9,15) 2.5608 -DE/DX = 0.0 ! ! R28 R(11,15) 2.7213 -DE/DX = 0.0 ! ! R29 R(12,16) 2.7213 -DE/DX = 0.0 ! ! R30 R(14,16) 2.5608 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R32 R(15,17) 1.4892 -DE/DX = 0.0 ! ! R33 R(15,18) 1.0929 -DE/DX = 0.0 ! ! R34 R(16,19) 1.4892 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R36 R(17,21) 1.409 -DE/DX = 0.0 ! ! R37 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R38 R(19,21) 1.409 -DE/DX = 0.0 ! ! R39 R(19,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3279 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.732 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2157 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3279 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7321 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.92 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9727 -DE/DX = 0.0 ! ! A9 A(4,3,9) 116.2575 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.4568 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.083 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.0781 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9443 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.4386 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5594 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9443 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.0781 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.0828 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.457 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.4386 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.9202 -DE/DX = 0.0 ! ! A23 A(1,6,14) 119.9727 -DE/DX = 0.0 ! ! A24 A(5,6,14) 116.2574 -DE/DX = 0.0 ! ! A25 A(16,15,17) 106.9988 -DE/DX = 0.0 ! ! A26 A(16,15,18) 126.1493 -DE/DX = 0.0 ! ! A27 A(17,15,18) 120.5052 -DE/DX = 0.0 ! ! A28 A(15,16,19) 106.9988 -DE/DX = 0.0 ! ! A29 A(15,16,20) 126.1493 -DE/DX = 0.0 ! ! A30 A(19,16,20) 120.5051 -DE/DX = 0.0 ! ! A31 A(15,17,21) 109.019 -DE/DX = 0.0 ! ! A32 A(15,17,22) 134.7675 -DE/DX = 0.0 ! ! A33 A(21,17,22) 116.2114 -DE/DX = 0.0 ! ! A34 A(16,19,21) 109.0189 -DE/DX = 0.0 ! ! A35 A(16,19,23) 134.7675 -DE/DX = 0.0 ! ! A36 A(21,19,23) 116.2114 -DE/DX = 0.0 ! ! A37 A(17,21,19) 107.9617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.3213 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.3215 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.6819 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 169.2259 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 156.0375 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) -1.0547 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 33.6822 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -169.2258 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -156.0371 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 1.055 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -32.2174 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 88.5076 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -155.9722 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 169.8682 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -69.4069 -DE/DX = 0.0 ! ! D18 D(9,3,4,11) 46.1134 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.001 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -123.829 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 119.8091 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -119.8069 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 116.3631 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 0.0012 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 123.8312 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0012 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -116.3607 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 32.2159 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) -169.8696 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) 155.9705 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) -46.1149 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -88.5092 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 69.4053 -DE/DX = 0.0 ! ! D34 D(17,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D35 D(17,15,16,20) -151.7253 -DE/DX = 0.0 ! ! D36 D(18,15,16,19) 151.7259 -DE/DX = 0.0 ! ! D37 D(18,15,16,20) 0.0005 -DE/DX = 0.0 ! ! D38 D(16,15,17,21) -0.3209 -DE/DX = 0.0 ! ! D39 D(16,15,17,22) 179.1005 -DE/DX = 0.0 ! ! D40 D(18,15,17,21) -153.9648 -DE/DX = 0.0 ! ! D41 D(18,15,17,22) 25.4566 -DE/DX = 0.0 ! ! D42 D(15,16,19,21) 0.3206 -DE/DX = 0.0 ! ! D43 D(15,16,19,23) -179.1007 -DE/DX = 0.0 ! ! D44 D(20,16,19,21) 153.9643 -DE/DX = 0.0 ! ! D45 D(20,16,19,23) -25.4571 -DE/DX = 0.0 ! ! D46 D(15,17,21,19) 0.5216 -DE/DX = 0.0 ! ! D47 D(22,17,21,19) -179.0205 -DE/DX = 0.0 ! ! D48 D(16,19,21,17) -0.5216 -DE/DX = 0.0 ! ! D49 D(23,19,21,17) 179.0205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||ENDO Cyclohexa-1,3-di ene Maleic Anhydride TS optimisation||0,1|C,-0.0095805068,0.0178800179 ,0.0064959923|C,-0.0096310999,0.0176362787,1.4037311653|C,1.2172881113 ,-0.0200451925,2.0623902347|C,2.4020585618,0.6605734554,1.4667893094|C ,2.4021200553,0.6608258127,-0.0561663664|C,1.217385825,-0.0195751033,- 0.6520884536|H,-0.9504868872,-0.1130014855,-0.5493159877|H,-0.95057734 55,-0.1134402213,1.9594296024|H,1.2535254856,-0.1999435202,3.149364130 4|H,2.4008319626,1.7247690158,1.8350421546|H,3.347955497,0.1930796281, 1.8496155581|H,3.3480386772,0.1934390396,-0.4390705732|H,2.4009460585, 1.7251429354,-0.4240672453|H,1.2536987447,-0.1990915047,-1.7391230631| 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:26:06 2010.