Entering Link 1 = C:\G03W\l1.exe PID= 3140. 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 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\male ic_endo_ts.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------------ # opt=(calcfc,ts,modredundant,noeigen) freq ram1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 4 B5 3 A4 1 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 C 7 B8 2 A7 1 D6 0 H 9 B9 7 A8 2 D7 0 H 3 B10 1 A9 2 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 2 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 2 B15 1 A14 4 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 C 7 B18 2 A17 1 D16 0 C 9 B19 7 A18 2 D17 0 O 19 B20 7 A19 2 D18 0 O 20 B21 9 A20 7 D19 0 O 19 B22 7 A21 2 D20 0 Variables: B1 1.37991 B2 2.39762 B3 1.37991 B4 1.10081 B5 1.10082 B6 2.2 B7 1.09217 B8 1.39451 B9 1.09218 B10 1.1025 B11 1.10249 B12 1.48948 B13 1.12249 B14 1.12649 B15 1.48947 B16 1.12248 B17 1.12649 B18 1.49072 B19 1.49076 B20 1.22007 B21 1.2201 B22 1.40931 A1 88.06755 A2 31.13999 A3 121.09932 A4 121.09886 A5 95.19506 A6 85.72874 A7 107.62528 A8 127.39293 A9 150.46495 A10 120.31308 A11 93.25205 A12 110.21833 A13 107.20244 A14 120.74591 A15 110.22289 A16 107.19909 A17 99.01416 A18 107.23223 A19 134.82499 A20 134.82188 A21 108.84713 D1 179.99674 D2 169.664 D3 -169.68791 D4 -66.73221 D5 -174.17091 D6 57.86589 D7 98.32463 D8 160.30026 D9 -168.87789 D10 -26.29506 D11 138.20209 D12 -106.47778 D13 31.01191 D14 -153.76549 D15 90.91404 D16 -53.55642 D17 -105.70302 D18 -69.37564 D19 -178.89285 D20 111.58327 The following ModRedundant input section has been read: B 2 7 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4104 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7007 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.3822 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1025 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4895 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.8443 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3799 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,10) 2.3817 calculate D2E/DX2 analytically ! ! R13 R(3,11) 1.1025 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.4895 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.8459 calculate D2E/DX2 analytically ! ! R16 R(4,6) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.7002 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.3945 calculate D2E/DX2 analytically ! ! R20 R(7,12) 2.5906 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.7406 calculate D2E/DX2 analytically ! ! R22 R(7,17) 2.7229 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.4907 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.633 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R26 R(9,11) 2.5907 calculate D2E/DX2 analytically ! ! R27 R(9,13) 2.7408 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.7222 calculate D2E/DX2 analytically ! ! R29 R(9,20) 1.4908 calculate D2E/DX2 analytically ! ! R30 R(10,13) 2.6339 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.1225 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.1265 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.5224 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.1225 calculate D2E/DX2 analytically ! ! R35 R(16,18) 1.1265 calculate D2E/DX2 analytically ! ! R36 R(19,21) 1.2201 calculate D2E/DX2 analytically ! ! R37 R(19,23) 1.4093 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.2201 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.4093 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4623 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0993 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6299 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 120.3131 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.7459 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 116.0816 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 120.3099 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 120.7599 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 116.0751 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.4652 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.6312 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 121.0989 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 127.3874 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 120.88 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 107.2388 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 127.3929 calculate D2E/DX2 analytically ! ! A17 A(7,9,20) 107.2322 calculate D2E/DX2 analytically ! ! A18 A(10,9,20) 120.8752 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 110.2183 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 107.2024 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 113.8258 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.3295 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.9422 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0085 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 113.8231 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 110.2229 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 107.1991 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.9423 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.0101 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.3293 calculate D2E/DX2 analytically ! ! A31 A(7,19,21) 134.825 calculate D2E/DX2 analytically ! ! A32 A(7,19,23) 108.8471 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 116.3219 calculate D2E/DX2 analytically ! ! A34 A(9,20,22) 134.8219 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 108.8484 calculate D2E/DX2 analytically ! ! A36 A(22,20,23) 116.3236 calculate D2E/DX2 analytically ! ! A37 A(19,23,20) 107.8329 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -168.8779 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 31.0119 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 0.7861 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -159.3241 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0037 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 169.8395 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.8235 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0197 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -29.7106 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -153.7655 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 90.914 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 169.376 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 45.3211 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -69.9994 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) 168.9041 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) -0.7838 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -30.9726 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 159.3395 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 153.6617 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) -91.0181 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,16) 29.6085 calculate D2E/DX2 analytically ! ! D22 D(11,3,13,14) -45.4119 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,15) 69.9082 calculate D2E/DX2 analytically ! ! D24 D(11,3,13,16) -169.4652 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 0.0199 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,20) 155.9922 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,10) -155.9689 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,20) 0.0035 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,21) 21.0256 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,23) -158.0155 calculate D2E/DX2 analytically ! ! D31 D(9,7,19,21) 178.8951 calculate D2E/DX2 analytically ! ! D32 D(9,7,19,23) -0.146 calculate D2E/DX2 analytically ! ! D33 D(7,9,20,22) -178.8929 calculate D2E/DX2 analytically ! ! D34 D(7,9,20,23) 0.1401 calculate D2E/DX2 analytically ! ! D35 D(10,9,20,22) -21.0354 calculate D2E/DX2 analytically ! ! D36 D(10,9,20,23) 157.9976 calculate D2E/DX2 analytically ! ! D37 D(3,13,16,2) 0.0626 calculate D2E/DX2 analytically ! ! D38 D(3,13,16,17) 124.2689 calculate D2E/DX2 analytically ! ! D39 D(3,13,16,18) -119.5411 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) -124.1396 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.0667 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.2567 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,2) 119.6712 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.1225 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.0675 calculate D2E/DX2 analytically ! ! D46 D(7,19,23,20) 0.233 calculate D2E/DX2 analytically ! ! D47 D(21,19,23,20) -179.0082 calculate D2E/DX2 analytically ! ! D48 D(9,20,23,19) -0.2309 calculate D2E/DX2 analytically ! ! D49 D(22,20,23,19) 179.0039 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 1.379911 3 6 0 2.396255 0.000000 0.080851 4 6 0 1.239917 -0.000041 -0.672164 5 1 0 -0.927308 -0.169091 -0.568596 6 1 0 1.269519 -0.168838 -1.759560 7 6 0 0.865428 -2.012798 1.579114 8 1 0 0.693058 -1.891939 2.650801 9 6 0 2.090743 -2.013367 0.913325 10 1 0 3.083853 -1.893355 1.351722 11 1 0 3.372194 -0.183203 -0.398185 12 1 0 -0.933887 -0.183564 1.936365 13 6 0 2.435746 0.658768 1.416147 14 1 0 3.220437 0.181205 2.061272 15 1 0 2.765079 1.723568 1.252714 16 6 0 1.097160 0.659502 2.141378 17 1 0 1.208872 0.183408 3.151736 18 1 0 0.780666 1.724667 2.326421 19 6 0 -0.099490 -2.767074 0.729256 20 6 0 1.901995 -2.767974 -0.358407 21 8 0 -1.274185 -3.080200 0.832248 22 8 0 2.627311 -3.082029 -1.287888 23 8 0 0.564124 -3.204521 -0.434538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379911 0.000000 3 C 2.397618 2.725729 0.000000 4 C 1.410390 2.397584 1.379909 0.000000 5 H 1.100815 2.164526 3.390640 2.176274 0.000000 6 H 2.176289 3.390643 2.164521 1.100816 2.498888 7 C 2.700726 2.200001 2.939316 3.042974 3.350495 8 H 3.329641 2.382210 3.617314 3.862698 3.994785 9 C 3.042863 2.939822 2.200000 2.700216 3.834850 10 H 3.862913 3.618803 2.381743 3.328792 4.769709 11 H 3.400560 3.816659 1.102495 2.157596 4.302901 12 H 2.157626 1.102489 3.816605 3.400519 2.505011 13 C 2.893494 2.523518 1.489481 2.495011 3.991827 14 H 3.827909 3.296710 2.152715 3.380382 4.923687 15 H 3.490794 3.260756 2.116597 3.000351 4.531341 16 C 2.494835 1.489475 2.523562 2.893337 3.482671 17 H 3.380599 2.152759 3.297553 3.828424 4.304462 18 H 2.999359 2.116553 3.259937 3.489562 3.858059 19 C 2.863287 2.844284 3.782310 3.378530 3.019804 20 C 3.377532 3.781668 2.845861 2.863258 3.847509 21 O 3.435668 3.378035 4.850192 4.251041 3.249192 22 O 4.249744 4.849620 3.380197 3.435495 4.651656 23 O 3.282683 3.725509 3.727101 3.283573 3.384697 6 7 8 9 10 6 H 0.000000 7 C 3.835390 0.000000 8 H 4.769975 1.092168 0.000000 9 C 3.349777 1.394515 2.233179 0.000000 10 H 3.993224 2.233245 2.720939 1.092183 0.000000 11 H 2.504954 3.679811 4.403847 2.590691 2.463724 12 H 4.302914 2.590610 2.464938 3.680106 4.405386 13 C 3.482834 3.103179 3.326776 2.740833 2.633919 14 H 4.304343 3.254564 3.321613 2.722157 2.196797 15 H 3.858976 4.204241 4.395430 3.812427 3.632294 16 C 3.991637 2.740625 2.632995 3.104763 3.329803 17 H 4.924284 2.722942 2.196375 3.257914 3.326943 18 H 4.529854 3.812387 3.632181 4.205478 4.398272 19 C 3.849574 1.490725 2.255290 2.323591 3.359245 20 C 3.019729 2.323521 3.359211 1.490758 2.255280 21 O 4.654452 2.505016 2.930725 3.530927 4.546531 22 O 3.248500 3.530891 4.546528 2.505051 2.930685 23 O 3.386537 2.359192 3.355416 2.359268 3.355431 11 12 13 14 15 11 H 0.000000 12 H 4.898210 0.000000 13 C 2.208541 3.512061 0.000000 14 H 2.490934 4.172178 1.122494 0.000000 15 H 2.594192 4.217450 1.126486 1.800000 0.000000 16 C 3.512166 2.208607 1.522423 2.177955 2.168851 17 H 4.173285 2.490625 2.177947 2.288124 2.898303 18 H 4.216570 2.594838 2.168877 2.899148 2.256267 19 C 4.472148 2.971170 4.316901 4.635572 5.352162 20 C 2.973905 4.470725 3.895702 4.036186 4.849184 21 O 5.612076 3.118554 5.299473 5.687608 6.290361 22 O 3.122437 5.610618 4.619747 4.713530 5.437591 23 O 4.124917 4.122062 4.674720 4.974757 5.654828 16 17 18 19 20 16 C 0.000000 17 H 1.122483 0.000000 18 H 1.126493 1.799996 0.000000 19 C 3.894546 4.035538 4.847819 0.000000 20 C 4.317902 4.638122 5.352523 2.277927 0.000000 21 O 4.617626 4.711341 5.435230 1.220067 3.406356 22 O 5.300970 5.690809 6.291077 3.406393 1.220102 23 O 4.674414 4.975452 5.653908 1.409312 1.409350 21 22 23 21 O 0.000000 22 O 4.440343 0.000000 23 O 2.235974 2.236057 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 -0.821491 0.703919 1.423624 2 6 0 -1.315850 1.362463 0.316337 3 6 0 -1.316706 -1.363265 0.314531 4 6 0 -0.821904 -0.706470 1.422656 5 1 0 -0.282957 1.247456 2.215041 6 1 0 -0.283967 -1.251431 2.213503 7 6 0 0.282327 0.696979 -1.041221 8 1 0 -0.178430 1.359903 -1.776793 9 6 0 0.282954 -0.697536 -1.041157 10 1 0 -0.176924 -1.361035 -1.776782 11 1 0 -1.167696 -2.449513 0.198952 12 1 0 -1.165874 2.448696 0.201944 13 6 0 -2.404303 -0.760705 -0.505595 14 1 0 -2.352029 -1.142403 -1.559904 15 1 0 -3.382126 -1.128093 -0.083863 16 6 0 -2.404335 0.761717 -0.503931 17 1 0 -2.353304 1.145719 -1.557451 18 1 0 -3.381673 1.128171 -0.080247 19 6 0 1.463289 1.139329 -0.246290 20 6 0 1.464332 -1.138598 -0.246067 21 8 0 1.940880 2.220768 0.055306 22 8 0 1.942965 -2.219575 0.055674 23 8 0 2.150543 0.000750 0.220055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583545 0.8607545 0.6515417 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 422.8714796448 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= 24.930744 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.918D-01 DiagD=T ESCF= 0.735049 Diff=-0.242D+02 RMSDP= 0.807D-02. It= 3 PL= 0.383D-01 DiagD=F ESCF= -1.116908 Diff=-0.185D+01 RMSDP= 0.470D-02. It= 4 PL= 0.777D-02 DiagD=F ESCF= -1.553835 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= -1.429585 Diff=-0.523D-02 RMSDP= 0.140D-03. It= 8 PL= 0.271D-03 DiagD=F ESCF= -1.427550 Diff= 0.203D-02 RMSDP= 0.995D-04. 3-point extrapolation. It= 9 PL= 0.182D-03 DiagD=F ESCF= -1.427704 Diff=-0.154D-03 RMSDP= 0.216D-03. It= 10 PL= 0.659D-03 DiagD=F ESCF= -1.427811 Diff=-0.106D-03 RMSDP= 0.120D-03. It= 11 PL= 0.210D-03 DiagD=F ESCF= -1.427610 Diff= 0.200D-03 RMSDP= 0.900D-04. It= 12 PL= 0.154D-03 DiagD=F ESCF= -1.427736 Diff=-0.126D-03 RMSDP= 0.235D-03. It= 13 PL= 0.213D-04 DiagD=F ESCF= -1.428242 Diff=-0.506D-03 RMSDP= 0.616D-05. It= 14 PL= 0.237D-04 DiagD=F ESCF= -1.427883 Diff= 0.359D-03 RMSDP= 0.331D-05. It= 15 PL= 0.879D-05 DiagD=F ESCF= -1.427883 Diff=-0.162D-06 RMSDP= 0.247D-05. It= 16 PL= 0.244D-05 DiagD=F ESCF= -1.427883 Diff=-0.810D-07 RMSDP= 0.907D-06. It= 17 PL= 0.178D-05 DiagD=F ESCF= -1.427883 Diff= 0.699D-08 RMSDP= 0.658D-06. 3-point extrapolation. It= 18 PL= 0.127D-05 DiagD=F ESCF= -1.427883 Diff=-0.684D-08 RMSDP= 0.147D-05. It= 19 PL= 0.462D-05 DiagD=F ESCF= -1.427883 Diff=-0.429D-08 RMSDP= 0.789D-06. It= 20 PL= 0.137D-05 DiagD=F ESCF= -1.427883 Diff= 0.820D-08 RMSDP= 0.589D-06. It= 21 PL= 0.105D-05 DiagD=F ESCF= -1.427883 Diff=-0.546D-08 RMSDP= 0.145D-05. It= 22 PL= 0.246D-06 DiagD=F ESCF= -1.427883 Diff=-0.197D-07 RMSDP= 0.605D-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= 62 J= 55 Difference= 1.6734751242D-04 Max difference between analytic and numerical forces: I= 62 Difference= 1.1697822387D-04 Energy= -0.052474765663 NIter= 23. Dipole moment= -2.221105 -0.001166 -0.801758 ********************************************************************** 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 -- -1.55543 -1.45836 -1.44330 -1.36883 -1.23464 Alpha occ. eigenvalues -- -1.19124 -1.18533 -0.97057 -0.89565 -0.86707 Alpha occ. eigenvalues -- -0.83309 -0.81393 -0.68211 -0.66113 -0.64650 Alpha occ. eigenvalues -- -0.64451 -0.63032 -0.60006 -0.58857 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54822 -0.54305 -0.53069 -0.52259 Alpha occ. eigenvalues -- -0.47832 -0.47232 -0.45791 -0.45409 -0.44481 Alpha occ. eigenvalues -- -0.43103 -0.42489 -0.37133 -0.34396 Alpha virt. eigenvalues -- -0.03718 -0.01906 0.03060 0.05420 0.06702 Alpha virt. eigenvalues -- 0.06768 0.09045 0.10410 0.11489 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 -- 0.16058 0.16378 0.17801 0.18487 0.19343 Alpha virt. eigenvalues -- 0.19599 0.22729 0.23058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149954 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847833 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847834 7 C 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 C 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 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822567 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.198792 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822557 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861431 13 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.138289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911491 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900395 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.138275 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.911483 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900409 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678441 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678466 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261919 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261889 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258279 Mulliken atomic charges: 1 1 C -0.149954 2 C -0.099758 3 C -0.099680 4 C -0.149922 5 H 0.152167 6 H 0.152166 7 C -0.198855 8 H 0.177433 9 C -0.198792 10 H 0.177443 11 H 0.138519 12 H 0.138569 13 C -0.138289 14 H 0.088509 15 H 0.099605 16 C -0.138275 17 H 0.088517 18 H 0.099591 19 C 0.321559 20 C 0.321534 21 O -0.261919 22 O -0.261889 23 O -0.258279 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002212 2 C 0.038811 3 C 0.038839 4 C 0.002244 5 H 0.000000 6 H 0.000000 7 C -0.021422 8 H 0.000000 9 C -0.021349 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049825 14 H 0.000000 15 H 0.000000 16 C 0.049833 17 H 0.000000 18 H 0.000000 19 C 0.321559 20 C 0.321534 21 O -0.261919 22 O -0.261889 23 O -0.258279 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.191818 2 C -0.112787 3 C -0.112581 4 C -0.191996 5 H 0.145571 6 H 0.145560 7 C -0.124423 8 H 0.125544 9 C -0.124125 10 H 0.125505 11 H 0.106168 12 H 0.106220 13 C -0.036268 14 H 0.035037 15 H 0.050200 16 C -0.036114 17 H 0.035058 18 H 0.050163 19 C 1.108610 20 C 1.108511 21 O -0.705449 22 O -0.705404 23 O -0.800777 Sum of APT charges= 0.00040 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046248 2 C -0.006567 3 C -0.006413 4 C -0.046437 5 H 0.000000 6 H 0.000000 7 C 0.001121 8 H 0.000000 9 C 0.001380 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.048969 14 H 0.000000 15 H 0.000000 16 C 0.049107 17 H 0.000000 18 H 0.000000 19 C 1.108610 20 C 1.108511 21 O -0.705449 22 O -0.705404 23 O -0.800777 Sum of APT charges= 0.00040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015416 -0.000024474 -0.000059029 2 6 -0.004428383 0.010346500 -0.000970723 3 6 0.001601672 0.010327250 -0.004254597 4 6 -0.000052734 0.000033472 -0.000018509 5 1 0.000000511 0.000000820 -0.000002179 6 1 -0.000002125 -0.000005826 0.000002304 7 6 0.004433591 -0.010353057 0.000990122 8 1 0.000006354 -0.000004979 -0.000014550 9 6 -0.001604995 -0.010349679 0.004260620 10 1 -0.000024118 -0.000008185 -0.000002055 11 1 0.000000904 -0.000007749 0.000004981 12 1 0.000001019 -0.000005007 0.000004893 13 6 0.000008966 -0.000013445 -0.000012383 14 1 -0.000005546 -0.000001106 -0.000007938 15 1 0.000004885 0.000002517 -0.000004391 16 6 -0.000008972 -0.000012202 0.000006789 17 1 -0.000002591 -0.000002080 -0.000006128 18 1 -0.000004482 0.000001651 0.000002241 19 6 0.000100146 0.000051844 0.000029142 20 6 0.000004537 0.000031966 0.000037430 21 8 -0.000106368 -0.000024747 0.000020833 22 8 0.000011065 -0.000002040 -0.000011898 23 8 0.000051248 0.000018556 0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353057 RMS 0.002720379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003537490 RMS 0.000799588 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 0.00763 0.00796 Eigenvalues --- 0.00954 0.01111 0.01204 0.01261 0.01384 Eigenvalues --- 0.01496 0.01704 0.01940 0.02055 0.02452 Eigenvalues --- 0.02668 0.02984 0.03317 0.03749 0.04181 Eigenvalues --- 0.04405 0.04514 0.05444 0.07060 0.07628 Eigenvalues --- 0.08466 0.08471 0.08738 0.09636 0.10688 Eigenvalues --- 0.10799 0.11228 0.11267 0.12343 0.14347 Eigenvalues --- 0.16692 0.17136 0.17140 0.21788 0.28561 Eigenvalues --- 0.30396 0.30775 0.31315 0.31433 0.31948 Eigenvalues --- 0.32519 0.33852 0.34469 0.35474 0.36259 Eigenvalues --- 0.36394 0.37993 0.39111 0.39565 0.39655 Eigenvalues --- 0.40864 0.43993 0.49866 0.58302 0.63129 Eigenvalues --- 0.67565 1.17526 1.187001000.000001000.00000 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 -0.08175 0.08650 0.00060 0.13544 0.35958 R6 R7 R8 R9 R10 1 0.10300 -0.00842 -0.01223 0.15931 -0.08175 R11 R12 R13 R14 R15 1 0.35953 0.10264 -0.00841 -0.01224 0.15996 R16 R17 R18 R19 R20 1 0.00059 0.13534 -0.00665 -0.09113 0.22914 R21 R22 R23 R24 R25 1 0.16333 0.02811 0.00506 -0.02453 -0.00665 R26 R27 R28 R29 R30 1 0.22906 0.16346 0.02813 0.00502 -0.02418 R31 R32 R33 R34 R35 1 -0.00012 0.00161 0.00252 -0.00012 0.00161 R36 R37 R38 R39 A1 1 -0.00299 0.00342 -0.00299 0.00343 0.01503 A2 A3 A4 A5 A6 1 0.01846 -0.03358 0.02304 0.03406 0.00035 A7 A8 A9 A10 A11 1 0.02303 0.03401 0.00035 0.01502 -0.03357 A12 A13 A14 A15 A16 1 0.01847 0.05343 0.01310 0.01504 0.05340 A17 A18 A19 A20 A21 1 0.01505 0.01320 0.00144 -0.01162 0.01645 A22 A23 A24 A25 A26 1 0.00054 0.00087 -0.00921 0.01649 0.00143 A27 A28 A29 A30 A31 1 -0.01163 0.00085 -0.00920 0.00054 0.00482 A32 A33 A34 A35 A36 1 -0.01087 0.00611 0.00483 -0.01087 0.00610 A37 D1 D2 D3 D4 1 -0.00811 0.05407 -0.13920 0.04999 -0.14327 D5 D6 D7 D8 D9 1 0.00002 0.00146 -0.00139 0.00004 0.13244 D10 D11 D12 D13 D14 1 0.11794 0.12301 -0.05701 -0.07150 -0.06643 D15 D16 D17 D18 D19 1 -0.05406 -0.05001 0.13921 0.14325 -0.11800 D20 D21 D22 D23 D24 1 -0.12304 -0.13249 0.07143 0.06639 0.05694 D25 D26 D27 D28 D29 1 -0.00013 0.20749 -0.20768 -0.00006 -0.16819 D30 D31 D32 D33 D34 1 -0.17262 0.03470 0.03027 -0.03470 -0.03017 D35 D36 D37 D38 D39 1 0.16821 0.17274 0.00004 0.01477 0.01061 D40 D41 D42 D43 D44 1 -0.01470 0.00004 -0.00412 -0.01056 0.00418 D45 D46 D47 D48 D49 1 0.00002 -0.04907 -0.05260 0.04903 0.05264 RFO step: Lambda0=2.456232833D-03 Lambda=-4.33901384D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.01940771 RMS(Int)= 0.00052885 Iteration 2 RMS(Cart)= 0.00051544 RMS(Int)= 0.00028467 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60765 -0.00086 0.00000 0.02186 0.02171 2.62936 R2 2.66525 0.00047 0.00000 -0.02289 -0.02281 2.64244 R3 2.08024 0.00000 0.00000 -0.00028 -0.00028 2.07996 R4 5.10363 0.00196 0.00000 0.00713 0.00745 5.11109 R5 4.15740 0.00353 0.00000 -0.07717 -0.07728 4.08012 R6 4.50172 0.00163 0.00000 0.02696 0.02672 4.52844 R7 2.08340 -0.00101 0.00000 -0.00036 -0.00027 2.08313 R8 2.81470 -0.00080 0.00000 0.00179 0.00172 2.81642 R9 5.37492 0.00141 0.00000 -0.03641 -0.03644 5.33848 R10 2.60765 -0.00087 0.00000 0.02186 0.02171 2.62936 R11 4.15740 0.00354 0.00000 -0.07722 -0.07734 4.08006 R12 4.50084 0.00164 0.00000 0.02789 0.02764 4.52848 R13 2.08341 -0.00102 0.00000 -0.00037 -0.00029 2.08312 R14 2.81471 -0.00080 0.00000 0.00179 0.00172 2.81643 R15 5.37790 0.00139 0.00000 -0.03933 -0.03936 5.33853 R16 2.08024 0.00000 0.00000 -0.00028 -0.00028 2.07996 R17 5.10267 0.00197 0.00000 0.00799 0.00830 5.11097 R18 2.06390 -0.00068 0.00000 0.00101 0.00109 2.06499 R19 2.63525 -0.00109 0.00000 0.02356 0.02365 2.65890 R20 4.89554 0.00188 0.00000 -0.06609 -0.06625 4.82930 R21 5.17903 0.00143 0.00000 -0.03371 -0.03368 5.14535 R22 5.14561 0.00003 0.00000 -0.01106 -0.01102 5.13459 R23 2.81706 -0.00099 0.00000 -0.00318 -0.00308 2.81398 R24 4.97564 0.00023 0.00000 0.05145 0.05161 5.02725 R25 2.06393 -0.00069 0.00000 0.00098 0.00107 2.06499 R26 4.89570 0.00189 0.00000 -0.06624 -0.06638 4.82931 R27 5.17942 0.00142 0.00000 -0.03421 -0.03420 5.14522 R28 5.14413 0.00003 0.00000 -0.01005 -0.01003 5.13410 R29 2.81712 -0.00099 0.00000 -0.00322 -0.00312 2.81400 R30 4.97739 0.00022 0.00000 0.04978 0.04997 5.02736 R31 2.12121 -0.00001 0.00000 -0.00021 -0.00022 2.12099 R32 2.12875 0.00000 0.00000 -0.00064 -0.00064 2.12811 R33 2.87696 0.00049 0.00000 0.00103 0.00112 2.87809 R34 2.12119 -0.00001 0.00000 -0.00020 -0.00020 2.12098 R35 2.12876 0.00000 0.00000 -0.00065 -0.00065 2.12811 R36 2.30559 0.00011 0.00000 0.00089 0.00089 2.30648 R37 2.66321 0.00010 0.00000 -0.00046 -0.00068 2.66253 R38 2.30566 0.00002 0.00000 0.00083 0.00083 2.30649 R39 2.66329 0.00005 0.00000 -0.00053 -0.00075 2.66254 A1 2.06756 0.00029 0.00000 -0.00455 -0.00476 2.06279 A2 2.11358 -0.00014 0.00000 -0.00581 -0.00571 2.10787 A3 2.08794 -0.00013 0.00000 0.01110 0.01122 2.09916 A4 2.09986 0.00026 0.00000 -0.00518 -0.00542 2.09444 A5 2.10741 -0.00013 0.00000 -0.01298 -0.01363 2.09379 A6 2.02601 0.00027 0.00000 0.00300 0.00268 2.02869 A7 2.09980 0.00026 0.00000 -0.00514 -0.00537 2.09443 A8 2.10766 -0.00014 0.00000 -0.01317 -0.01382 2.09384 A9 2.02589 0.00027 0.00000 0.00309 0.00277 2.02866 A10 2.06761 0.00029 0.00000 -0.00459 -0.00481 2.06280 A11 2.08796 -0.00013 0.00000 0.01108 0.01120 2.09916 A12 2.11357 -0.00014 0.00000 -0.00581 -0.00571 2.10786 A13 2.22333 0.00009 0.00000 -0.01996 -0.02116 2.20217 A14 2.10975 0.00010 0.00000 -0.00502 -0.00633 2.10342 A15 1.87167 0.00029 0.00000 -0.00364 -0.00378 1.86789 A16 2.22343 0.00008 0.00000 -0.02004 -0.02125 2.20217 A17 1.87156 0.00030 0.00000 -0.00355 -0.00368 1.86788 A18 2.10967 0.00009 0.00000 -0.00499 -0.00629 2.10338 A19 1.92367 -0.00009 0.00000 -0.00172 -0.00167 1.92200 A20 1.87104 -0.00006 0.00000 0.00394 0.00402 1.87506 A21 1.98663 0.00022 0.00000 -0.00496 -0.00522 1.98142 A22 1.85580 0.00004 0.00000 0.00189 0.00186 1.85766 A23 1.91885 0.00002 0.00000 0.00042 0.00061 1.91946 A24 1.90256 -0.00014 0.00000 0.00103 0.00097 1.90353 A25 1.98659 0.00022 0.00000 -0.00493 -0.00516 1.98142 A26 1.92375 -0.00009 0.00000 -0.00178 -0.00174 1.92201 A27 1.87098 -0.00006 0.00000 0.00398 0.00406 1.87504 A28 1.91885 0.00003 0.00000 0.00043 0.00061 1.91947 A29 1.90258 -0.00014 0.00000 0.00100 0.00094 1.90352 A30 1.85580 0.00004 0.00000 0.00190 0.00188 1.85767 A31 2.35314 0.00010 0.00000 -0.00070 -0.00080 2.35234 A32 1.89974 -0.00023 0.00000 0.00260 0.00280 1.90254 A33 2.03020 0.00013 0.00000 -0.00183 -0.00193 2.02827 A34 2.35309 0.00011 0.00000 -0.00065 -0.00075 2.35233 A35 1.89976 -0.00022 0.00000 0.00258 0.00277 1.90253 A36 2.03023 0.00012 0.00000 -0.00185 -0.00195 2.02828 A37 1.88204 -0.00014 0.00000 0.00198 0.00185 1.88389 D1 -2.94748 0.00054 0.00000 -0.00294 -0.00290 -2.95037 D2 0.54126 -0.00084 0.00000 0.04746 0.04723 0.58849 D3 0.01372 0.00065 0.00000 0.00293 0.00301 0.01673 D4 -2.78073 -0.00073 0.00000 0.05333 0.05313 -2.72760 D5 -0.00006 0.00001 0.00000 0.00006 0.00006 0.00000 D6 2.96426 0.00010 0.00000 0.00369 0.00378 2.96803 D7 -2.96398 -0.00010 0.00000 -0.00395 -0.00403 -2.96801 D8 0.00034 -0.00001 0.00000 -0.00031 -0.00032 0.00003 D9 -0.51855 0.00083 0.00000 -0.04470 -0.04443 -0.56298 D10 -2.68371 0.00070 0.00000 -0.04021 -0.04007 -2.72379 D11 1.58675 0.00074 0.00000 -0.04374 -0.04365 1.54310 D12 2.95617 -0.00050 0.00000 0.00506 0.00526 2.96143 D13 0.79100 -0.00062 0.00000 0.00955 0.00962 0.80062 D14 -1.22172 -0.00058 0.00000 0.00602 0.00604 -1.21568 D15 2.94793 -0.00055 0.00000 0.00255 0.00251 2.95044 D16 -0.01368 -0.00065 0.00000 -0.00292 -0.00302 -0.01669 D17 -0.54057 0.00083 0.00000 -0.04805 -0.04782 -0.58839 D18 2.78100 0.00073 0.00000 -0.05353 -0.05334 2.72766 D19 2.68190 -0.00070 0.00000 0.04171 0.04158 2.72348 D20 -1.58857 -0.00074 0.00000 0.04524 0.04515 -1.54342 D21 0.51677 -0.00082 0.00000 0.04619 0.04592 0.56268 D22 -0.79259 0.00062 0.00000 -0.00825 -0.00831 -0.80090 D23 1.22013 0.00058 0.00000 -0.00472 -0.00474 1.21539 D24 -2.95773 0.00050 0.00000 -0.00377 -0.00397 -2.96170 D25 0.00035 0.00000 0.00000 -0.00018 -0.00019 0.00016 D26 2.72258 0.00124 0.00000 -0.07282 -0.07217 2.65041 D27 -2.72217 -0.00124 0.00000 0.07263 0.07197 -2.65020 D28 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D29 0.36697 -0.00075 0.00000 0.07482 0.07492 0.44188 D30 -2.75789 -0.00097 0.00000 0.06844 0.06856 -2.68933 D31 3.12231 0.00039 0.00000 0.00338 0.00333 3.12564 D32 -0.00255 0.00017 0.00000 -0.00301 -0.00302 -0.00557 D33 -3.12227 -0.00039 0.00000 -0.00346 -0.00341 -3.12568 D34 0.00245 -0.00016 0.00000 0.00302 0.00304 0.00548 D35 -0.36714 0.00074 0.00000 -0.07477 -0.07487 -0.44200 D36 2.75758 0.00097 0.00000 -0.06829 -0.06842 2.68916 D37 0.00109 0.00000 0.00000 -0.00091 -0.00091 0.00019 D38 2.16890 0.00005 0.00000 -0.00657 -0.00652 2.16238 D39 -2.08639 0.00003 0.00000 -0.00347 -0.00337 -2.08976 D40 -2.16664 -0.00006 0.00000 0.00470 0.00465 -2.16199 D41 0.00116 0.00000 0.00000 -0.00096 -0.00096 0.00020 D42 2.02906 -0.00002 0.00000 0.00214 0.00218 2.03124 D43 2.08866 -0.00003 0.00000 0.00161 0.00151 2.09016 D44 -2.02672 0.00002 0.00000 -0.00406 -0.00410 -2.03083 D45 0.00118 0.00000 0.00000 -0.00096 -0.00096 0.00022 D46 0.00407 -0.00027 0.00000 0.00490 0.00493 0.00900 D47 -3.12428 -0.00044 0.00000 -0.00016 -0.00010 -3.12438 D48 -0.00403 0.00027 0.00000 -0.00490 -0.00494 -0.00897 D49 3.12421 0.00045 0.00000 0.00023 0.00017 3.12437 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.098449 0.001800 NO RMS Displacement 0.019564 0.001200 NO Predicted change in Energy= 1.069884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000565 0.017323 -0.010824 2 6 0 0.007279 -0.021368 1.380020 3 6 0 2.391900 -0.021979 0.086443 4 6 0 1.229687 0.017007 -0.677577 5 1 0 -0.935888 -0.116994 -0.573391 6 1 0 1.268684 -0.117536 -1.769293 7 6 0 0.857513 -1.996025 1.578928 8 1 0 0.709788 -1.922127 2.659115 9 6 0 2.094239 -1.996356 0.907931 10 1 0 3.080376 -1.922900 1.372941 11 1 0 3.364653 -0.204871 -0.398795 12 1 0 -0.929949 -0.203833 1.930903 13 6 0 2.434431 0.657554 1.412220 14 1 0 3.222226 0.189988 2.060677 15 1 0 2.757476 1.721823 1.235634 16 6 0 1.095667 0.658019 2.138370 17 1 0 1.209373 0.190881 3.152558 18 1 0 0.771947 1.722517 2.312329 19 6 0 -0.095660 -2.770190 0.736590 20 6 0 1.907344 -2.770675 -0.350217 21 8 0 -1.268919 -3.090652 0.838937 22 8 0 2.632601 -3.091597 -1.277972 23 8 0 0.572154 -3.214886 -0.421605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391398 0.000000 3 C 2.393635 2.712888 0.000000 4 C 1.398320 2.393629 1.391397 0.000000 5 H 1.100666 2.171294 3.393903 2.172216 0.000000 6 H 2.172217 3.393901 2.171291 1.100667 2.508051 7 C 2.704670 2.159105 2.911822 3.046739 3.373354 8 H 3.375358 2.396349 3.613683 3.894104 4.051647 9 C 3.046717 2.911847 2.159075 2.704610 3.861086 10 H 3.894164 3.613835 2.396367 3.375339 4.814549 11 H 3.393668 3.803922 1.102340 2.164493 4.304980 12 H 2.164502 1.102344 3.803917 3.393665 2.505806 13 C 2.891133 2.520524 1.490388 2.495788 3.987683 14 H 3.834062 3.293000 2.152201 3.390895 4.931780 15 H 3.472684 3.259317 2.120172 2.983439 4.504969 16 C 2.495752 1.490386 2.520520 2.891092 3.475846 17 H 3.390918 2.152202 3.293135 3.834133 4.310409 18 H 2.983246 2.120154 3.259154 3.472438 3.824641 19 C 2.887580 2.824999 3.763417 3.394831 3.075952 20 C 3.394691 3.763331 2.825030 2.887482 3.895612 21 O 3.463119 3.367782 4.835762 4.266191 3.308810 22 O 4.265990 4.835654 3.367807 3.462956 4.698810 23 O 3.307965 3.709918 3.710019 3.308021 3.448791 6 7 8 9 10 6 H 0.000000 7 C 3.861135 0.000000 8 H 4.814532 1.092744 0.000000 9 C 3.373282 1.407028 2.233576 0.000000 10 H 4.051568 2.233584 2.697023 1.092748 0.000000 11 H 2.505789 3.661334 4.398647 2.555563 2.484248 12 H 4.304984 2.555555 2.484263 3.661328 4.398775 13 C 3.475881 3.091268 3.344233 2.722733 2.660363 14 H 4.310402 3.256163 3.336391 2.716851 2.226521 15 H 3.824830 4.189284 4.415619 3.791059 3.661573 16 C 3.987638 2.722800 2.660307 3.091413 3.344562 17 H 4.931862 2.717108 2.226628 3.256585 3.337028 18 H 4.504685 3.791141 3.661633 4.189369 4.415921 19 C 3.895826 1.489096 2.250347 2.328913 3.348142 20 C 3.075843 2.328911 3.348172 1.489106 2.250334 21 O 4.699118 2.503500 2.931516 3.537383 4.534885 22 O 3.308581 3.537385 4.534924 2.503510 2.931502 23 O 3.448912 2.359912 3.343802 2.359921 3.343771 11 12 13 14 15 11 H 0.000000 12 H 4.885806 0.000000 13 C 2.211078 3.511420 0.000000 14 H 2.495036 4.172828 1.122379 0.000000 15 H 2.598494 4.217660 1.126148 1.800890 0.000000 16 C 3.511422 2.211098 1.523018 2.178840 2.169843 17 H 4.173004 2.494983 2.178836 2.289931 2.900863 18 H 4.217481 2.598608 2.169838 2.901007 2.258672 19 C 4.454630 2.951036 4.313614 4.639422 5.344868 20 C 2.951179 4.454483 3.890598 4.038174 4.839440 21 O 5.597294 3.104999 5.300236 5.694351 6.287220 22 O 3.105164 5.597127 4.618716 4.718373 5.431650 23 O 4.105942 4.105734 4.671914 4.977728 5.647403 16 17 18 19 20 16 C 0.000000 17 H 1.122375 0.000000 18 H 1.126149 1.800899 0.000000 19 C 3.890613 4.038311 4.839434 0.000000 20 C 4.313680 4.639764 5.344816 2.278854 0.000000 21 O 4.618694 4.718394 5.431632 1.220535 3.406629 22 O 5.300301 5.694721 6.287130 3.406637 1.220540 23 O 4.671931 4.977946 5.647324 1.408952 1.408955 21 22 23 21 O 0.000000 22 O 4.438825 0.000000 23 O 2.234715 2.234728 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 0.842928 -0.699048 1.436081 2 6 0 1.300043 -1.356434 0.298154 3 6 0 1.300145 1.356453 0.297943 4 6 0 0.842981 0.699272 1.435968 5 1 0 0.341551 -1.253829 2.243734 6 1 0 0.341668 1.254222 2.243547 7 6 0 -0.274666 -0.703523 -1.026886 8 1 0 0.146183 -1.348528 -1.802092 9 6 0 -0.274667 0.703505 -1.026908 10 1 0 0.146059 1.348495 -1.802198 11 1 0 1.147942 2.442914 0.190279 12 1 0 1.147708 -2.442892 0.190614 13 6 0 2.398798 0.761415 -0.514552 14 1 0 2.350870 1.144709 -1.568366 15 1 0 3.372918 1.129328 -0.085670 16 6 0 2.398823 -0.761603 -0.514318 17 1 0 2.351120 -1.145221 -1.568019 18 1 0 3.372866 -1.129343 -0.085109 19 6 0 -1.463950 -1.139432 -0.243947 20 6 0 -1.463924 1.139423 -0.243915 21 8 0 -1.946358 -2.219411 0.057106 22 8 0 -1.946306 2.219413 0.057160 23 8 0 -2.152080 -0.000005 0.217928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581924 0.8604610 0.6523881 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 422.8517952312 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= 205.694835 Diff= 0.201D+03 RMSDP= 0.188D+00. It= 2 PL= 0.126D+00 DiagD=T ESCF= 32.929175 Diff=-0.173D+03 RMSDP= 0.352D-01. It= 3 PL= 0.475D-01 DiagD=T ESCF= 5.307121 Diff=-0.276D+02 RMSDP= 0.222D-01. It= 4 PL= 0.283D-01 DiagD=F ESCF= -3.149665 Diff=-0.846D+01 RMSDP= 0.479D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.250576 Diff= 0.190D+01 RMSDP= 0.228D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.352644 Diff=-0.102D+00 RMSDP= 0.363D-02. It= 7 PL= 0.330D-02 DiagD=F ESCF= -1.506592 Diff=-0.154D+00 RMSDP= 0.355D-03. It= 8 PL= 0.998D-03 DiagD=F ESCF= -1.402110 Diff= 0.104D+00 RMSDP= 0.223D-03. It= 9 PL= 0.535D-03 DiagD=F ESCF= -1.403078 Diff=-0.968D-03 RMSDP= 0.241D-03. It= 10 PL= 0.783D-04 DiagD=F ESCF= -1.403825 Diff=-0.746D-03 RMSDP= 0.212D-04. It= 11 PL= 0.444D-04 DiagD=F ESCF= -1.403426 Diff= 0.398D-03 RMSDP= 0.146D-04. It= 12 PL= 0.277D-04 DiagD=F ESCF= -1.403430 Diff=-0.360D-05 RMSDP= 0.247D-04. It= 13 PL= 0.750D-05 DiagD=F ESCF= -1.403436 Diff=-0.652D-05 RMSDP= 0.378D-05. It= 14 PL= 0.588D-05 DiagD=F ESCF= -1.403433 Diff= 0.340D-05 RMSDP= 0.252D-05. It= 15 PL= 0.409D-05 DiagD=F ESCF= -1.403433 Diff=-0.992D-07 RMSDP= 0.490D-05. It= 16 PL= 0.104D-05 DiagD=F ESCF= -1.403433 Diff=-0.240D-06 RMSDP= 0.667D-06. It= 17 PL= 0.963D-06 DiagD=F ESCF= -1.403433 Diff= 0.130D-06 RMSDP= 0.430D-06. It= 18 PL= 0.687D-06 DiagD=F ESCF= -1.403433 Diff=-0.296D-08 RMSDP= 0.101D-05. It= 19 PL= 0.193D-06 DiagD=F ESCF= -1.403433 Diff=-0.977D-08 RMSDP= 0.888D-07. Energy= -0.051576232520 NIter= 20. Dipole moment= 2.297756 0.000017 -0.759652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634291 -0.000154379 -0.002121002 2 6 -0.000301188 0.000134045 0.001741490 3 6 0.001625020 0.000131590 0.000700783 4 6 -0.002124773 -0.000146680 -0.000625128 5 1 -0.000012541 0.000163186 -0.000025502 6 1 -0.000014469 0.000163163 -0.000023976 7 6 -0.001186291 -0.000282958 0.000689123 8 1 -0.000016625 -0.000146927 0.000214574 9 6 0.001224489 -0.000289719 -0.000624843 10 1 0.000186884 -0.000143095 0.000102336 11 1 0.000117683 0.000141142 -0.000117685 12 1 -0.000160164 0.000143478 0.000033329 13 6 -0.000009330 0.000418384 0.000157255 14 1 -0.000027972 -0.000003052 0.000004751 15 1 0.000015523 0.000010129 0.000047753 16 6 0.000137471 0.000417811 0.000078932 17 1 0.000019693 -0.000004076 -0.000019024 18 1 0.000031430 0.000009851 0.000040849 19 6 -0.000219488 -0.000299851 -0.000020364 20 6 0.000108092 -0.000307997 -0.000196887 21 8 -0.000009355 0.000022067 0.000008735 22 8 0.000003521 0.000025843 0.000004962 23 8 -0.000021900 -0.000001954 -0.000050461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124773 RMS 0.000552421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001602300 RMS 0.000272036 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 --- -0.03234 0.00130 0.00736 0.00763 0.00796 Eigenvalues --- 0.00955 0.01125 0.01261 0.01312 0.01384 Eigenvalues --- 0.01495 0.01704 0.01939 0.02076 0.02447 Eigenvalues --- 0.02668 0.02984 0.03316 0.03749 0.04181 Eigenvalues --- 0.04403 0.04514 0.05442 0.07047 0.07614 Eigenvalues --- 0.08462 0.08465 0.08737 0.09635 0.10679 Eigenvalues --- 0.10786 0.11219 0.11266 0.12343 0.14343 Eigenvalues --- 0.16683 0.17128 0.17138 0.21785 0.28544 Eigenvalues --- 0.30392 0.30771 0.31314 0.31432 0.31945 Eigenvalues --- 0.32517 0.33851 0.34451 0.35473 0.36256 Eigenvalues --- 0.36378 0.37978 0.39105 0.39551 0.39655 Eigenvalues --- 0.40693 0.43985 0.49848 0.58281 0.63125 Eigenvalues --- 0.67448 1.17526 1.187001000.000001000.00000 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 -0.09143 0.09365 0.00077 0.13243 0.36005 R6 R7 R8 R9 R10 1 0.10456 -0.01006 -0.01312 0.14957 -0.09144 R11 R12 R13 R14 R15 1 0.36006 0.10435 -0.01006 -0.01313 0.15016 R16 R17 R18 R19 R20 1 0.00077 0.13227 -0.00864 -0.10190 0.22312 R21 R22 R23 R24 R25 1 0.15615 0.02127 0.00329 -0.03190 -0.00864 R26 R27 R28 R29 R30 1 0.22314 0.15626 0.02109 0.00331 -0.03162 R31 R32 R33 R34 R35 1 0.00007 0.00162 0.00291 0.00007 0.00162 R36 R37 R38 R39 A1 1 -0.00302 0.00471 -0.00302 0.00472 0.01518 A2 A3 A4 A5 A6 1 0.01950 -0.03579 0.02570 0.03991 0.00205 A7 A8 A9 A10 A11 1 0.02570 0.03994 0.00203 0.01519 -0.03579 A12 A13 A14 A15 A16 1 0.01950 0.06027 0.02033 0.01745 0.06028 A17 A18 A19 A20 A21 1 0.01744 0.02033 0.00285 -0.01290 0.01650 A22 A23 A24 A25 A26 1 0.00027 0.00028 -0.00846 0.01649 0.00287 A27 A28 A29 A30 A31 1 -0.01291 0.00027 -0.00846 0.00027 0.00612 A32 A33 A34 A35 A36 1 -0.01281 0.00672 0.00612 -0.01281 0.00672 A37 D1 D2 D3 D4 1 -0.00876 0.05775 -0.13668 0.04693 -0.14749 D5 D6 D7 D8 D9 1 0.00002 -0.00501 0.00508 0.00005 0.12973 D10 D11 D12 D13 D14 1 0.11508 0.12044 -0.06243 -0.07708 -0.07172 D15 D16 D17 D18 D19 1 -0.05771 -0.04692 0.13673 0.14752 -0.11533 D20 D21 D22 D23 D24 1 -0.12069 -0.12997 0.07685 0.07149 0.06222 D25 D26 D27 D28 D29 1 0.00003 0.20662 -0.20661 -0.00002 -0.17056 D30 D31 D32 D33 D34 1 -0.17551 0.03558 0.03064 -0.03557 -0.03060 D35 D36 D37 D38 D39 1 0.17053 0.17550 0.00015 0.01618 0.01177 D40 D41 D42 D43 D44 1 -0.01584 0.00018 -0.00423 -0.01145 0.00458 D45 D46 D47 D48 D49 1 0.00017 -0.04989 -0.05382 0.04987 0.05383 RFO step: Lambda0=3.653853651D-06 Lambda=-3.93096180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301755 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00160 0.00000 0.00293 0.00293 2.63229 R2 2.64244 -0.00061 0.00000 -0.00206 -0.00206 2.64038 R3 2.07996 0.00000 0.00000 -0.00009 -0.00009 2.07987 R4 5.11109 0.00041 0.00000 0.00230 0.00230 5.11339 R5 4.08012 -0.00017 0.00000 0.00594 0.00595 4.08606 R6 4.52844 -0.00010 0.00000 0.00498 0.00498 4.53342 R7 2.08313 0.00009 0.00000 0.00003 0.00003 2.08316 R8 2.81642 0.00020 0.00000 0.00025 0.00025 2.81667 R9 5.33848 0.00018 0.00000 0.01286 0.01286 5.35134 R10 2.62936 0.00160 0.00000 0.00293 0.00293 2.63229 R11 4.08006 -0.00017 0.00000 0.00598 0.00598 4.08604 R12 4.52848 -0.00010 0.00000 0.00494 0.00494 4.53342 R13 2.08312 0.00010 0.00000 0.00003 0.00004 2.08316 R14 2.81643 0.00020 0.00000 0.00025 0.00025 2.81667 R15 5.33853 0.00018 0.00000 0.01270 0.01270 5.35123 R16 2.07996 0.00000 0.00000 -0.00009 -0.00009 2.07987 R17 5.11097 0.00041 0.00000 0.00242 0.00242 5.11339 R18 2.06499 0.00022 0.00000 0.00034 0.00034 2.06532 R19 2.65890 0.00141 0.00000 0.00267 0.00267 2.66156 R20 4.82930 0.00007 0.00000 0.01018 0.01018 4.83947 R21 5.14535 0.00010 0.00000 0.00956 0.00956 5.15490 R22 5.13459 0.00013 0.00000 0.00799 0.00800 5.14258 R23 2.81398 0.00013 0.00000 0.00017 0.00017 2.81415 R24 5.02725 0.00023 0.00000 0.00995 0.00995 5.03720 R25 2.06499 0.00021 0.00000 0.00033 0.00033 2.06533 R26 4.82931 0.00007 0.00000 0.01012 0.01012 4.83943 R27 5.14522 0.00010 0.00000 0.00971 0.00971 5.15493 R28 5.13410 0.00013 0.00000 0.00866 0.00866 5.14277 R29 2.81400 0.00012 0.00000 0.00015 0.00015 2.81415 R30 5.02736 0.00023 0.00000 0.00984 0.00983 5.03719 R31 2.12099 -0.00004 0.00000 0.00007 0.00007 2.12106 R32 2.12811 0.00001 0.00000 -0.00008 -0.00008 2.12803 R33 2.87809 0.00020 0.00000 -0.00011 -0.00012 2.87797 R34 2.12098 -0.00004 0.00000 0.00008 0.00008 2.12106 R35 2.12811 0.00001 0.00000 -0.00008 -0.00008 2.12803 R36 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R37 2.66253 0.00022 0.00000 0.00001 0.00001 2.66255 R38 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R39 2.66254 0.00021 0.00000 0.00001 0.00001 2.66255 A1 2.06279 0.00006 0.00000 0.00051 0.00051 2.06330 A2 2.10787 0.00000 0.00000 -0.00070 -0.00070 2.10717 A3 2.09916 -0.00002 0.00000 0.00094 0.00094 2.10010 A4 2.09444 0.00008 0.00000 -0.00055 -0.00055 2.09389 A5 2.09379 -0.00013 0.00000 -0.00069 -0.00069 2.09309 A6 2.02869 0.00007 0.00000 0.00031 0.00031 2.02900 A7 2.09443 0.00008 0.00000 -0.00054 -0.00054 2.09389 A8 2.09384 -0.00013 0.00000 -0.00076 -0.00076 2.09308 A9 2.02866 0.00007 0.00000 0.00035 0.00035 2.02901 A10 2.06280 0.00006 0.00000 0.00049 0.00049 2.06330 A11 2.09916 -0.00002 0.00000 0.00095 0.00094 2.10010 A12 2.10786 0.00000 0.00000 -0.00069 -0.00069 2.10717 A13 2.20217 -0.00001 0.00000 -0.00056 -0.00057 2.20160 A14 2.10342 0.00011 0.00000 -0.00033 -0.00033 2.10309 A15 1.86789 -0.00013 0.00000 -0.00041 -0.00041 1.86748 A16 2.20217 -0.00001 0.00000 -0.00058 -0.00058 2.20160 A17 1.86788 -0.00013 0.00000 -0.00040 -0.00040 1.86748 A18 2.10338 0.00011 0.00000 -0.00028 -0.00029 2.10309 A19 1.92200 -0.00012 0.00000 -0.00076 -0.00076 1.92124 A20 1.87506 0.00002 0.00000 0.00043 0.00043 1.87549 A21 1.98142 0.00016 0.00000 0.00057 0.00057 1.98199 A22 1.85766 0.00005 0.00000 0.00010 0.00010 1.85776 A23 1.91946 0.00003 0.00000 -0.00054 -0.00054 1.91893 A24 1.90353 -0.00014 0.00000 0.00021 0.00021 1.90374 A25 1.98142 0.00016 0.00000 0.00057 0.00057 1.98199 A26 1.92201 -0.00012 0.00000 -0.00078 -0.00078 1.92123 A27 1.87504 0.00002 0.00000 0.00046 0.00046 1.87550 A28 1.91947 0.00003 0.00000 -0.00054 -0.00054 1.91892 A29 1.90352 -0.00013 0.00000 0.00022 0.00022 1.90374 A30 1.85767 0.00005 0.00000 0.00008 0.00008 1.85776 A31 2.35234 -0.00001 0.00000 -0.00022 -0.00022 2.35212 A32 1.90254 -0.00002 0.00000 0.00022 0.00022 1.90276 A33 2.02827 0.00003 0.00000 0.00000 0.00000 2.02827 A34 2.35233 -0.00001 0.00000 -0.00021 -0.00021 2.35212 A35 1.90253 -0.00002 0.00000 0.00022 0.00022 1.90276 A36 2.02828 0.00003 0.00000 -0.00001 -0.00001 2.02827 A37 1.88389 0.00029 0.00000 0.00036 0.00036 1.88426 D1 -2.95037 -0.00014 0.00000 -0.00347 -0.00347 -2.95384 D2 0.58849 -0.00022 0.00000 -0.00088 -0.00088 0.58761 D3 0.01673 0.00008 0.00000 0.00152 0.00152 0.01825 D4 -2.72760 0.00000 0.00000 0.00411 0.00411 -2.72349 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 2.96803 0.00022 0.00000 0.00475 0.00475 2.97279 D7 -2.96801 -0.00022 0.00000 -0.00481 -0.00481 -2.97282 D8 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D9 -0.56298 0.00018 0.00000 0.00100 0.00099 -0.56198 D10 -2.72379 0.00013 0.00000 0.00189 0.00189 -2.72190 D11 1.54310 0.00012 0.00000 0.00194 0.00194 1.54504 D12 2.96143 0.00010 0.00000 0.00367 0.00367 2.96510 D13 0.80062 0.00005 0.00000 0.00456 0.00456 0.80518 D14 -1.21568 0.00004 0.00000 0.00462 0.00462 -1.21106 D15 2.95044 0.00014 0.00000 0.00340 0.00340 2.95384 D16 -0.01669 -0.00008 0.00000 -0.00156 -0.00155 -0.01825 D17 -0.58839 0.00022 0.00000 0.00077 0.00077 -0.58762 D18 2.72766 0.00000 0.00000 -0.00419 -0.00419 2.72347 D19 2.72348 -0.00013 0.00000 -0.00146 -0.00146 2.72202 D20 -1.54342 -0.00012 0.00000 -0.00150 -0.00150 -1.54492 D21 0.56268 -0.00018 0.00000 -0.00059 -0.00059 0.56210 D22 -0.80090 -0.00005 0.00000 -0.00418 -0.00418 -0.80508 D23 1.21539 -0.00004 0.00000 -0.00423 -0.00423 1.21116 D24 -2.96170 -0.00010 0.00000 -0.00331 -0.00331 -2.96500 D25 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D26 2.65041 -0.00002 0.00000 -0.00284 -0.00284 2.64757 D27 -2.65020 0.00002 0.00000 0.00262 0.00262 -2.64758 D28 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D29 0.44188 0.00005 0.00000 0.00319 0.00319 0.44507 D30 -2.68933 0.00004 0.00000 0.00276 0.00276 -2.68657 D31 3.12564 -0.00001 0.00000 0.00051 0.00051 3.12615 D32 -0.00557 -0.00001 0.00000 0.00008 0.00008 -0.00549 D33 -3.12568 0.00000 0.00000 -0.00047 -0.00047 -3.12615 D34 0.00548 0.00002 0.00000 0.00000 0.00000 0.00548 D35 -0.44200 -0.00005 0.00000 -0.00305 -0.00305 -0.44506 D36 2.68916 -0.00004 0.00000 -0.00259 -0.00259 2.68658 D37 0.00019 0.00000 0.00000 -0.00026 -0.00026 -0.00007 D38 2.16238 -0.00003 0.00000 -0.00128 -0.00128 2.16110 D39 -2.08976 -0.00003 0.00000 -0.00137 -0.00137 -2.09113 D40 -2.16199 0.00003 0.00000 0.00074 0.00074 -2.16126 D41 0.00020 0.00000 0.00000 -0.00028 -0.00028 -0.00008 D42 2.03124 0.00000 0.00000 -0.00037 -0.00037 2.03088 D43 2.09016 0.00003 0.00000 0.00080 0.00080 2.09097 D44 -2.03083 0.00000 0.00000 -0.00022 -0.00022 -2.03105 D45 0.00022 0.00000 0.00000 -0.00030 -0.00030 -0.00008 D46 0.00900 0.00003 0.00000 -0.00008 -0.00008 0.00892 D47 -3.12438 0.00002 0.00000 -0.00041 -0.00041 -3.12479 D48 -0.00897 -0.00003 0.00000 0.00005 0.00005 -0.00892 D49 3.12437 -0.00002 0.00000 0.00042 0.00042 3.12479 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.011454 0.001800 NO RMS Displacement 0.003018 0.001200 NO Predicted change in Energy=-1.785493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001002 0.018021 -0.011107 2 6 0 0.007074 -0.019507 1.381321 3 6 0 2.393070 -0.020193 0.086926 4 6 0 1.229148 0.017659 -0.677373 5 1 0 -0.936210 -0.112587 -0.573189 6 1 0 1.268903 -0.113254 -1.769455 7 6 0 0.856062 -1.998375 1.577872 8 1 0 0.708878 -1.925223 2.658366 9 6 0 2.094076 -1.998709 0.906291 10 1 0 3.080094 -1.925853 1.372062 11 1 0 3.365781 -0.199914 -0.399621 12 1 0 -0.931231 -0.198665 1.931488 13 6 0 2.434606 0.660062 1.412511 14 1 0 3.222052 0.192182 2.061226 15 1 0 2.757901 1.724247 1.236141 16 6 0 1.095962 0.660397 2.138753 17 1 0 1.210268 0.192607 3.152617 18 1 0 0.772302 1.724744 2.313470 19 6 0 -0.095966 -2.774947 0.736297 20 6 0 1.907413 -2.775485 -0.350469 21 8 0 -1.269045 -3.096044 0.838683 22 8 0 2.632756 -3.097092 -1.277910 23 8 0 0.572589 -3.220947 -0.420978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392947 0.000000 3 C 2.394380 2.714486 0.000000 4 C 1.397230 2.394383 1.392947 0.000000 5 H 1.100619 2.172224 3.395349 2.171771 0.000000 6 H 2.171772 3.395349 2.172225 1.100619 2.508700 7 C 2.705888 2.162252 2.915222 3.047904 3.375722 8 H 3.376887 2.398984 3.616344 3.895205 4.053999 9 C 3.047913 2.915214 2.162240 2.705888 3.863800 10 H 3.895203 3.616309 2.398982 3.376896 4.816911 11 H 3.394139 3.805945 1.102359 2.165569 4.306377 12 H 2.165568 1.102359 3.805947 3.394140 2.506160 13 C 2.891597 2.521052 1.490519 2.496684 3.987781 14 H 3.834065 3.292896 2.151784 3.391468 4.931954 15 H 3.473806 3.260185 2.120582 2.985141 4.504896 16 C 2.496694 1.490520 2.521049 2.891612 3.475896 17 H 3.391453 2.151780 3.292835 3.834030 4.310701 18 H 2.985208 2.120586 3.260244 3.473901 3.824604 19 C 2.892868 2.831806 3.769039 3.398976 3.083655 20 C 3.399006 3.769059 2.831750 2.892847 3.902156 21 O 3.468798 3.374613 4.841186 4.270192 3.317406 22 O 4.270228 4.841203 3.374542 3.468780 4.705467 23 O 3.314456 3.717164 3.717115 3.314419 3.458547 6 7 8 9 10 6 H 0.000000 7 C 3.863770 0.000000 8 H 4.816893 1.092923 0.000000 9 C 3.375717 1.408439 2.234713 0.000000 10 H 4.054017 2.234712 2.697637 1.092924 0.000000 11 H 2.506164 3.666556 4.403079 2.560918 2.489847 12 H 4.306374 2.560940 2.489841 3.666561 4.403051 13 C 3.475887 3.096197 3.348730 2.727872 2.665567 14 H 4.310708 3.260381 3.340063 2.721435 2.231853 15 H 3.824543 4.194245 4.420391 3.796033 3.666812 16 C 3.987798 2.727858 2.665570 3.096134 3.348624 17 H 4.931915 2.721339 2.231788 3.260209 3.339835 18 H 4.505011 3.796016 3.666775 4.194203 4.420295 19 C 3.902085 1.489184 2.250367 2.329749 3.348510 20 C 3.083616 2.329751 3.348510 1.489184 2.250371 21 O 4.705380 2.503468 2.931594 3.538262 4.535289 22 O 3.317379 3.538264 4.535289 2.503468 2.931597 23 O 3.458468 2.360179 3.343626 2.360177 3.343628 11 12 13 14 15 11 H 0.000000 12 H 4.888597 0.000000 13 C 2.211440 3.512208 0.000000 14 H 2.496030 4.173649 1.122414 0.000000 15 H 2.597620 4.217913 1.126107 1.800952 0.000000 16 C 3.512201 2.211437 1.522957 2.178416 2.169914 17 H 4.173572 2.496050 2.178414 2.288757 2.900685 18 H 4.217974 2.597583 2.169915 2.900629 2.259035 19 C 4.461480 2.960300 4.319763 4.644194 5.351369 20 C 2.960206 4.461527 3.897309 4.043711 4.846468 21 O 5.603800 3.114987 5.306095 5.698859 6.293606 22 O 3.114861 5.603848 4.625347 4.724026 5.438881 23 O 4.114489 4.114578 4.678785 4.983016 5.654784 16 17 18 19 20 16 C 0.000000 17 H 1.122415 0.000000 18 H 1.126106 1.800951 0.000000 19 C 3.897328 4.043665 4.846502 0.000000 20 C 4.319719 4.644049 5.351365 2.279164 0.000000 21 O 4.625396 4.724035 5.438942 1.220532 3.406865 22 O 5.306039 5.698698 6.293600 3.406866 1.220532 23 O 4.678780 4.982928 5.654817 1.408960 1.408959 21 22 23 21 O 0.000000 22 O 4.438921 0.000000 23 O 2.234717 2.234718 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 -0.698645 1.435919 2 6 0 1.303915 -1.357256 0.296863 3 6 0 1.303889 1.357231 0.296896 4 6 0 0.846637 0.698585 1.435934 5 1 0 0.349683 -1.254396 2.245560 6 1 0 0.349629 1.254304 2.245577 7 6 0 -0.277321 -0.704231 -1.025477 8 1 0 0.142132 -1.348838 -1.802021 9 6 0 -0.277301 0.704209 -1.025481 10 1 0 0.142180 1.348798 -1.802026 11 1 0 1.153979 2.444285 0.191843 12 1 0 1.154035 -2.444312 0.191794 13 6 0 2.401976 0.761488 -0.516088 14 1 0 2.352512 1.144434 -1.569995 15 1 0 3.376652 1.129496 -0.088664 16 6 0 2.401956 -0.761469 -0.516152 17 1 0 2.352395 -1.144323 -1.570088 18 1 0 3.376658 -1.129539 -0.088842 19 6 0 -1.467374 -1.139572 -0.243223 20 6 0 -1.467339 1.139593 -0.243229 21 8 0 -1.949940 -2.219441 0.057959 22 8 0 -1.949872 2.219480 0.057945 23 8 0 -2.155692 0.000022 0.217982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579974 0.8578425 0.6507881 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 422.5583586537 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= 12.489950 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424421 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306292 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.442577 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403450 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.403804 Diff=-0.354D-03 RMSDP= 0.114D-03. It= 7 PL= 0.395D-04 DiagD=F ESCF= -1.404013 Diff=-0.209D-03 RMSDP= 0.134D-04. It= 8 PL= 0.254D-04 DiagD=F ESCF= -1.403918 Diff= 0.943D-04 RMSDP= 0.964D-05. It= 9 PL= 0.167D-04 DiagD=F ESCF= -1.403920 Diff=-0.151D-05 RMSDP= 0.158D-04. It= 10 PL= 0.633D-05 DiagD=F ESCF= -1.403922 Diff=-0.275D-05 RMSDP= 0.320D-05. It= 11 PL= 0.515D-05 DiagD=F ESCF= -1.403921 Diff= 0.110D-05 RMSDP= 0.242D-05. 3-point extrapolation. It= 12 PL= 0.383D-05 DiagD=F ESCF= -1.403921 Diff=-0.923D-07 RMSDP= 0.687D-05. It= 13 PL= 0.163D-04 DiagD=F ESCF= -1.403922 Diff=-0.331D-07 RMSDP= 0.274D-05. It= 14 PL= 0.416D-05 DiagD=F ESCF= -1.403921 Diff= 0.677D-07 RMSDP= 0.206D-05. It= 15 PL= 0.322D-05 DiagD=F ESCF= -1.403922 Diff=-0.673D-07 RMSDP= 0.649D-05. It= 16 PL= 0.282D-06 DiagD=F ESCF= -1.403922 Diff=-0.377D-06 RMSDP= 0.510D-07. It= 17 PL= 0.172D-06 DiagD=F ESCF= -1.403922 Diff= 0.288D-06 RMSDP= 0.365D-07. Energy= -0.051594178734 NIter= 18. Dipole moment= 2.305315 -0.000034 -0.758393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022917 0.000024833 -0.000126173 2 6 -0.000016647 -0.000014426 0.000101519 3 6 0.000095049 -0.000013776 0.000041744 4 6 -0.000094160 0.000024334 -0.000088228 5 1 -0.000002624 -0.000002231 -0.000004344 6 1 -0.000002262 -0.000001865 -0.000004599 7 6 -0.000067263 -0.000021264 0.000078391 8 1 -0.000004945 -0.000001678 0.000003958 9 6 0.000103543 -0.000020541 -0.000013506 10 1 0.000005453 -0.000001789 -0.000002180 11 1 0.000003737 -0.000010169 0.000004010 12 1 0.000001762 -0.000010456 0.000005180 13 6 -0.000006395 -0.000000623 0.000008160 14 1 0.000000820 0.000003069 0.000007199 15 1 0.000004366 -0.000000346 -0.000000529 16 6 0.000010214 -0.000000625 -0.000001046 17 1 0.000005495 0.000003571 0.000005210 18 1 -0.000002874 -0.000000222 0.000003112 19 6 -0.000022026 0.000029144 -0.000001943 20 6 0.000010334 0.000028047 -0.000018582 21 8 -0.000002773 -0.000007178 0.000004585 22 8 0.000005344 -0.000007033 0.000000000 23 8 -0.000001235 0.000001222 -0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126173 RMS 0.000034483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113661 RMS 0.000018876 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 --- -0.03209 0.00130 0.00733 0.00763 0.00796 Eigenvalues --- 0.01024 0.01112 0.01261 0.01346 0.01384 Eigenvalues --- 0.01495 0.01736 0.01939 0.02055 0.02454 Eigenvalues --- 0.02667 0.02984 0.03316 0.03749 0.04177 Eigenvalues --- 0.04403 0.04515 0.05441 0.07045 0.07613 Eigenvalues --- 0.08461 0.08464 0.08737 0.09634 0.10677 Eigenvalues --- 0.10785 0.11217 0.11265 0.12343 0.14342 Eigenvalues --- 0.16682 0.17129 0.17137 0.21784 0.28532 Eigenvalues --- 0.30389 0.30771 0.31314 0.31432 0.31945 Eigenvalues --- 0.32517 0.33851 0.34445 0.35472 0.36256 Eigenvalues --- 0.36378 0.37974 0.39105 0.39546 0.39654 Eigenvalues --- 0.40612 0.43985 0.49844 0.58283 0.63125 Eigenvalues --- 0.67393 1.17526 1.187001000.000001000.00000 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 -0.09081 0.09369 0.00080 0.13444 0.35933 R6 R7 R8 R9 R10 1 0.10389 -0.01014 -0.01307 0.14410 -0.09081 R11 R12 R13 R14 R15 1 0.35932 0.10371 -0.01013 -0.01308 0.14484 R16 R17 R18 R19 R20 1 0.00080 0.13425 -0.00875 -0.10156 0.22013 R21 R22 R23 R24 R25 1 0.15295 0.01779 0.00315 -0.03518 -0.00876 R26 R27 R28 R29 R30 1 0.22018 0.15299 0.01727 0.00317 -0.03485 R31 R32 R33 R34 R35 1 0.00008 0.00168 0.00294 0.00008 0.00169 R36 R37 R38 R39 A1 1 -0.00299 0.00488 -0.00299 0.00489 0.01501 A2 A3 A4 A5 A6 1 0.01963 -0.03596 0.02620 0.04002 0.00251 A7 A8 A9 A10 A11 1 0.02619 0.04008 0.00247 0.01502 -0.03596 A12 A13 A14 A15 A16 1 0.01963 0.06101 0.02124 0.01752 0.06102 A17 A18 A19 A20 A21 1 0.01748 0.02122 0.00324 -0.01307 0.01647 A22 A23 A24 A25 A26 1 0.00011 0.00030 -0.00852 0.01644 0.00328 A27 A28 A29 A30 A31 1 -0.01308 0.00031 -0.00852 0.00010 0.00622 A32 A33 A34 A35 A36 1 -0.01295 0.00677 0.00622 -0.01294 0.00676 A37 D1 D2 D3 D4 1 -0.00858 0.05933 -0.13666 0.04699 -0.14899 D5 D6 D7 D8 D9 1 0.00003 -0.00663 0.00674 0.00008 0.12958 D10 D11 D12 D13 D14 1 0.11463 0.12007 -0.06423 -0.07918 -0.07375 D15 D16 D17 D18 D19 1 -0.05926 -0.04697 0.13676 0.14904 -0.11511 D20 D21 D22 D23 D24 1 -0.12054 -0.13003 0.07874 0.07331 0.06382 D25 D26 D27 D28 D29 1 0.00010 0.20897 -0.20888 -0.00001 -0.17316 D30 D31 D32 D33 D34 1 -0.17782 0.03523 0.03058 -0.03524 -0.03056 D35 D36 D37 D38 D39 1 0.17306 0.17775 0.00029 0.01682 0.01220 D40 D41 D42 D43 D44 1 -0.01620 0.00033 -0.00429 -0.01158 0.00495 D45 D46 D47 D48 D49 1 0.00033 -0.04982 -0.05352 0.04981 0.05354 RFO step: Lambda0=1.599840573D-08 Lambda=-2.62473618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038102 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 2.63229 0.00011 0.00000 0.00019 0.00019 2.63248 R2 2.64038 0.00002 0.00000 0.00001 0.00001 2.64039 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11339 0.00004 0.00000 0.00125 0.00125 5.11464 R5 4.08606 -0.00001 0.00000 0.00034 0.00034 4.08641 R6 4.53342 0.00000 0.00000 0.00081 0.00081 4.53424 R7 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R8 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R9 5.35134 -0.00002 0.00000 -0.00148 -0.00148 5.34986 R10 2.63229 0.00011 0.00000 0.00019 0.00019 2.63248 R11 4.08604 -0.00001 0.00000 0.00036 0.00036 4.08640 R12 4.53342 0.00000 0.00000 0.00081 0.00081 4.53423 R13 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 R14 2.81667 0.00001 0.00000 0.00001 0.00001 2.81668 R15 5.35123 -0.00002 0.00000 -0.00138 -0.00138 5.34985 R16 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R17 5.11339 0.00004 0.00000 0.00125 0.00125 5.11464 R18 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06531 R19 2.66156 0.00009 0.00000 0.00009 0.00009 2.66166 R20 4.83947 -0.00001 0.00000 -0.00022 -0.00022 4.83925 R21 5.15490 -0.00001 0.00000 -0.00002 -0.00002 5.15489 R22 5.14258 0.00000 0.00000 -0.00016 -0.00016 5.14243 R23 2.81415 0.00001 0.00000 -0.00002 -0.00002 2.81413 R24 5.03720 0.00002 0.00000 0.00060 0.00060 5.03780 R25 2.06533 0.00000 0.00000 -0.00002 -0.00002 2.06531 R26 4.83943 -0.00001 0.00000 -0.00019 -0.00019 4.83924 R27 5.15493 -0.00001 0.00000 -0.00003 -0.00003 5.15490 R28 5.14277 0.00000 0.00000 -0.00028 -0.00028 5.14249 R29 2.81415 0.00001 0.00000 -0.00002 -0.00002 2.81413 R30 5.03719 0.00002 0.00000 0.00062 0.00061 5.03781 R31 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R32 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R33 2.87797 0.00001 0.00000 0.00000 0.00000 2.87797 R34 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R35 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R36 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R37 2.66255 0.00002 0.00000 0.00003 0.00003 2.66258 R38 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R39 2.66255 0.00002 0.00000 0.00003 0.00003 2.66257 A1 2.06330 -0.00001 0.00000 -0.00004 -0.00004 2.06325 A2 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A3 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A4 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A5 2.09309 0.00000 0.00000 -0.00009 -0.00009 2.09300 A6 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A7 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A8 2.09308 0.00000 0.00000 -0.00008 -0.00008 2.09300 A9 2.02901 0.00000 0.00000 0.00007 0.00007 2.02908 A10 2.06330 -0.00001 0.00000 -0.00004 -0.00004 2.06325 A11 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A12 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A13 2.20160 0.00000 0.00000 0.00012 0.00012 2.20172 A14 2.10309 0.00001 0.00000 0.00013 0.00013 2.10321 A15 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A16 2.20160 0.00000 0.00000 0.00013 0.00013 2.20172 A17 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A18 2.10309 0.00001 0.00000 0.00012 0.00012 2.10321 A19 1.92124 0.00000 0.00000 0.00007 0.00007 1.92131 A20 1.87549 -0.00001 0.00000 -0.00002 -0.00002 1.87547 A21 1.98199 0.00001 0.00000 0.00000 0.00000 1.98199 A22 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A23 1.91893 -0.00001 0.00000 -0.00004 -0.00004 1.91889 A24 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A25 1.98199 0.00001 0.00000 0.00000 0.00000 1.98199 A26 1.92123 0.00000 0.00000 0.00008 0.00008 1.92131 A27 1.87550 -0.00001 0.00000 -0.00002 -0.00002 1.87548 A28 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A29 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A30 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A31 2.35212 0.00000 0.00000 0.00001 0.00001 2.35214 A32 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 A33 2.02827 0.00000 0.00000 0.00001 0.00001 2.02827 A34 2.35212 0.00000 0.00000 0.00001 0.00001 2.35214 A35 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90274 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 -2.95384 0.00000 0.00000 0.00029 0.00029 -2.95355 D2 0.58761 -0.00001 0.00000 0.00025 0.00025 0.58785 D3 0.01825 0.00000 0.00000 0.00016 0.00016 0.01841 D4 -2.72349 -0.00001 0.00000 0.00011 0.00011 -2.72337 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 2.97279 0.00000 0.00000 -0.00012 -0.00012 2.97267 D7 -2.97282 0.00000 0.00000 0.00015 0.00015 -2.97267 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 -0.56198 0.00001 0.00000 -0.00028 -0.00028 -0.56227 D10 -2.72190 0.00001 0.00000 -0.00029 -0.00029 -2.72219 D11 1.54504 0.00001 0.00000 -0.00026 -0.00026 1.54479 D12 2.96510 0.00000 0.00000 -0.00032 -0.00032 2.96478 D13 0.80518 0.00000 0.00000 -0.00033 -0.00033 0.80486 D14 -1.21106 0.00000 0.00000 -0.00029 -0.00029 -1.21135 D15 2.95384 0.00000 0.00000 -0.00029 -0.00029 2.95355 D16 -0.01825 0.00000 0.00000 -0.00016 -0.00016 -0.01841 D17 -0.58762 0.00001 0.00000 -0.00024 -0.00024 -0.58786 D18 2.72347 0.00001 0.00000 -0.00011 -0.00011 2.72336 D19 2.72202 -0.00001 0.00000 0.00021 0.00021 2.72223 D20 -1.54492 -0.00001 0.00000 0.00017 0.00017 -1.54475 D21 0.56210 -0.00001 0.00000 0.00020 0.00020 0.56230 D22 -0.80508 0.00000 0.00000 0.00025 0.00025 -0.80483 D23 1.21116 0.00000 0.00000 0.00022 0.00022 1.21138 D24 -2.96500 0.00000 0.00000 0.00025 0.00025 -2.96476 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.64757 0.00001 0.00000 0.00055 0.00055 2.64811 D27 -2.64758 -0.00001 0.00000 -0.00054 -0.00054 -2.64812 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.44507 -0.00001 0.00000 -0.00077 -0.00077 0.44430 D30 -2.68657 0.00000 0.00000 -0.00062 -0.00062 -2.68719 D31 3.12615 0.00000 0.00000 -0.00025 -0.00025 3.12590 D32 -0.00549 0.00000 0.00000 -0.00011 -0.00011 -0.00559 D33 -3.12615 0.00000 0.00000 0.00025 0.00025 -3.12589 D34 0.00548 0.00000 0.00000 0.00011 0.00011 0.00560 D35 -0.44506 0.00001 0.00000 0.00076 0.00076 -0.44430 D36 2.68658 0.00000 0.00000 0.00062 0.00062 2.68720 D37 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D38 2.16110 0.00000 0.00000 0.00012 0.00012 2.16122 D39 -2.09113 0.00000 0.00000 0.00006 0.00006 -2.09107 D40 -2.16126 0.00000 0.00000 -0.00001 -0.00001 -2.16127 D41 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00003 D42 2.03088 0.00000 0.00000 -0.00001 -0.00001 2.03087 D43 2.09097 0.00000 0.00000 0.00005 0.00005 2.09102 D44 -2.03105 0.00000 0.00000 0.00012 0.00012 -2.03092 D45 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00003 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 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.232378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000909 0.017956 -0.011286 2 6 0 0.007033 -0.019758 1.381237 3 6 0 2.393030 -0.020420 0.086855 4 6 0 1.229063 0.017614 -0.677549 5 1 0 -0.936311 -0.112652 -0.573355 6 1 0 1.268846 -0.113266 -1.769634 7 6 0 0.856330 -1.998634 1.578380 8 1 0 0.709035 -1.925559 2.658854 9 6 0 2.094377 -1.998973 0.906754 10 1 0 3.080455 -1.926206 1.372388 11 1 0 3.365732 -0.200402 -0.399607 12 1 0 -0.931193 -0.199209 1.931434 13 6 0 2.434529 0.659942 1.412393 14 1 0 3.221966 0.192184 2.061217 15 1 0 2.757831 1.724112 1.235927 16 6 0 1.095872 0.660299 2.138611 17 1 0 1.210238 0.192696 3.152562 18 1 0 0.772120 1.724642 2.313203 19 6 0 -0.095946 -2.774441 0.736400 20 6 0 1.907460 -2.774995 -0.350421 21 8 0 -1.269065 -3.095424 0.838719 22 8 0 2.632735 -3.096503 -1.277954 23 8 0 0.572441 -3.219878 -0.421207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393047 0.000000 3 C 2.394441 2.714481 0.000000 4 C 1.397236 2.394442 1.393047 0.000000 5 H 1.100619 2.172317 3.395423 2.171790 0.000000 6 H 2.171790 3.395424 2.172317 1.100619 2.508745 7 C 2.706550 2.162434 2.915377 3.048507 3.376456 8 H 3.377623 2.399414 3.616707 3.895886 4.054747 9 C 3.048510 2.915379 2.162429 2.706549 3.864454 10 H 3.895886 3.616704 2.399410 3.377622 4.817604 11 H 3.394188 3.805903 1.102356 2.165673 4.306445 12 H 2.165672 1.102356 3.805903 3.394188 2.506290 13 C 2.891628 2.521051 1.490524 2.496716 3.987814 14 H 3.834167 3.292884 2.151845 3.391604 4.932055 15 H 3.473778 3.260228 2.120575 2.985073 4.504875 16 C 2.496719 1.490524 2.521051 2.891633 3.475915 17 H 3.391599 2.151844 3.292867 3.834157 4.310844 18 H 2.985095 2.120577 3.260247 3.473808 3.824475 19 C 2.892386 2.831024 3.768493 3.398598 3.083309 20 C 3.398606 3.768500 2.831019 2.892386 3.901898 21 O 3.468209 3.373793 4.840650 4.269744 3.316868 22 O 4.269755 4.840658 3.373789 3.468214 4.705095 23 O 3.313344 3.716081 3.716073 3.313339 3.457505 6 7 8 9 10 6 H 0.000000 7 C 3.864450 0.000000 8 H 4.817602 1.092913 0.000000 9 C 3.376455 1.408489 2.234819 0.000000 10 H 4.054748 2.234818 2.697894 1.092913 0.000000 11 H 2.506292 3.666493 4.403225 2.560817 2.489929 12 H 4.306444 2.560823 2.489934 3.666496 4.403223 13 C 3.475911 3.096173 3.349001 2.727857 2.665892 14 H 4.310846 3.260222 3.340183 2.721288 2.232059 15 H 3.824452 4.194260 4.420677 3.796036 3.667087 16 C 3.987819 2.727849 2.665887 3.096161 3.348981 17 H 4.932044 2.721255 2.232030 3.260180 3.340132 18 H 4.504909 3.796029 3.667072 4.194254 4.420660 19 C 3.901886 1.489173 2.250428 2.329783 3.348658 20 C 3.083308 2.329782 3.348657 1.489174 2.250429 21 O 4.705079 2.503468 2.931613 3.538301 4.535438 22 O 3.316873 3.538301 4.535437 2.503468 2.931614 23 O 3.457495 2.360164 3.343754 2.360165 3.343756 11 12 13 14 15 11 H 0.000000 12 H 4.888489 0.000000 13 C 2.211487 3.512211 0.000000 14 H 2.496087 4.173579 1.122420 0.000000 15 H 2.597743 4.218033 1.126110 1.800924 0.000000 16 C 3.512210 2.211486 1.522956 2.178393 2.169941 17 H 4.173558 2.496092 2.178393 2.288686 2.900650 18 H 4.218051 2.597735 2.169942 2.900632 2.259109 19 C 4.460875 2.959318 4.319173 4.643764 5.350753 20 C 2.959308 4.460884 3.896678 4.043275 4.845781 21 O 5.603209 3.113879 5.305514 5.698441 6.292980 22 O 3.113869 5.603219 4.624730 4.723634 5.438159 23 O 4.113414 4.113426 4.677869 4.982426 5.653765 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126110 1.800924 0.000000 19 C 3.896674 4.043249 4.845781 0.000000 20 C 4.319167 4.643727 5.350759 2.279215 0.000000 21 O 4.624727 4.723616 5.438159 1.220536 3.406911 22 O 5.305509 5.698404 6.292991 3.406911 1.220536 23 O 4.677865 4.982396 5.653772 1.408974 1.408974 21 22 23 21 O 0.000000 22 O 4.438958 0.000000 23 O 2.234737 2.234737 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 -0.846264 0.698622 1.436093 2 6 0 -1.303489 1.357241 0.296907 3 6 0 -1.303481 -1.357240 0.296912 4 6 0 -0.846258 -0.698614 1.436096 5 1 0 -0.349227 1.254380 2.245692 6 1 0 -0.349217 -1.254365 2.245696 7 6 0 0.277380 0.704244 -1.026184 8 1 0 -0.142040 1.348946 -1.802654 9 6 0 0.277379 -0.704245 -1.026183 10 1 0 -0.142045 -1.348947 -1.802650 11 1 0 -1.153365 -2.444244 0.191668 12 1 0 -1.153378 2.444245 0.191659 13 6 0 -2.401709 -0.761482 -0.515880 14 1 0 -2.352480 -1.144359 -1.569829 15 1 0 -3.376305 -1.129550 -0.088312 16 6 0 -2.401704 0.761473 -0.515896 17 1 0 -2.352445 1.144327 -1.569853 18 1 0 -3.376308 1.129559 -0.088363 19 6 0 1.466986 1.139607 -0.243283 20 6 0 1.466987 -1.139607 -0.243284 21 8 0 1.949500 2.219479 0.057988 22 8 0 1.949503 -2.219479 0.057984 23 8 0 2.154978 0.000000 0.218421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578285 0.8580688 0.6509551 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 422.5704056136 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= 204.385870 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.077818 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.475D-01 DiagD=T ESCF= 5.061689 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.039860 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251616 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352556 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505585 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402641 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403564 Diff=-0.923D-03 RMSDP= 0.242D-03. It= 10 PL= 0.807D-04 DiagD=F ESCF= -1.404308 Diff=-0.744D-03 RMSDP= 0.251D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403915 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403920 Diff=-0.495D-05 RMSDP= 0.310D-04. It= 13 PL= 0.807D-05 DiagD=F ESCF= -1.403930 Diff=-0.100D-04 RMSDP= 0.454D-05. It= 14 PL= 0.730D-05 DiagD=F ESCF= -1.403925 Diff= 0.532D-05 RMSDP= 0.302D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.403925 Diff=-0.142D-06 RMSDP= 0.610D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403925 Diff=-0.369D-06 RMSDP= 0.770D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403925 Diff= 0.207D-06 RMSDP= 0.490D-06. It= 18 PL= 0.776D-06 DiagD=F ESCF= -1.403925 Diff=-0.382D-08 RMSDP= 0.114D-05. It= 19 PL= 0.214D-06 DiagD=F ESCF= -1.403925 Diff=-0.124D-07 RMSDP= 0.103D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= -1.403925 Diff= 0.785D-08 RMSDP= 0.585D-07. Energy= -0.051594300144 NIter= 21. Dipole moment= -2.304666 -0.000001 -0.758657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002153 -0.000001087 -0.000005967 2 6 -0.000002209 0.000003930 0.000012750 3 6 0.000011922 0.000004262 0.000004849 4 6 -0.000003834 -0.000001166 -0.000005054 5 1 -0.000000124 -0.000000047 -0.000000055 6 1 0.000000015 -0.000000132 -0.000000122 7 6 -0.000006633 -0.000002261 0.000001601 8 1 -0.000000655 0.000004104 -0.000002394 9 6 0.000004799 -0.000002204 -0.000004513 10 1 -0.000001621 0.000003983 -0.000001797 11 1 -0.000001530 -0.000002146 0.000001411 12 1 0.000001972 -0.000002193 -0.000000437 13 6 -0.000001023 -0.000002252 -0.000000093 14 1 -0.000000649 -0.000000788 -0.000000818 15 1 -0.000000651 0.000000173 0.000000008 16 6 0.000000490 -0.000002290 -0.000000895 17 1 -0.000000329 -0.000000548 -0.000000935 18 1 0.000000341 0.000000173 -0.000000736 19 6 0.000003388 -0.000000642 0.000001453 20 6 -0.000000593 -0.000000374 0.000003460 21 8 -0.000000137 0.000000184 -0.000000569 22 8 -0.000000398 0.000000147 -0.000000387 23 8 -0.000000388 0.000001171 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012750 RMS 0.000003088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007590 RMS 0.000001422 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 --- -0.03218 0.00130 0.00736 0.00763 0.00796 Eigenvalues --- 0.00983 0.01148 0.01261 0.01384 0.01403 Eigenvalues --- 0.01495 0.01755 0.01939 0.02080 0.02454 Eigenvalues --- 0.02667 0.02986 0.03316 0.03749 0.04178 Eigenvalues --- 0.04403 0.04519 0.05441 0.07045 0.07613 Eigenvalues --- 0.08461 0.08464 0.08737 0.09636 0.10676 Eigenvalues --- 0.10785 0.11218 0.11265 0.12343 0.14342 Eigenvalues --- 0.16680 0.17129 0.17137 0.21784 0.28520 Eigenvalues --- 0.30387 0.30771 0.31315 0.31432 0.31945 Eigenvalues --- 0.32517 0.33851 0.34441 0.35473 0.36256 Eigenvalues --- 0.36378 0.37973 0.39105 0.39546 0.39654 Eigenvalues --- 0.40583 0.43985 0.49846 0.58282 0.63124 Eigenvalues --- 0.67361 1.17526 1.187001000.000001000.00000 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 -0.08981 0.09372 0.00078 0.13447 0.35901 R6 R7 R8 R9 R10 1 0.10192 -0.01036 -0.01336 0.14376 -0.08981 R11 R12 R13 R14 R15 1 0.35911 0.10188 -0.01037 -0.01337 0.14445 R16 R17 R18 R19 R20 1 0.00078 0.13430 -0.00892 -0.10077 0.21847 R21 R22 R23 R24 R25 1 0.15285 0.01759 0.00274 -0.03665 -0.00893 R26 R27 R28 R29 R30 1 0.21865 0.15281 0.01677 0.00276 -0.03641 R31 R32 R33 R34 R35 1 0.00004 0.00170 0.00279 0.00003 0.00171 R36 R37 R38 R39 A1 1 -0.00294 0.00485 -0.00294 0.00486 0.01504 A2 A3 A4 A5 A6 1 0.01949 -0.03588 0.02627 0.03968 0.00305 A7 A8 A9 A10 A11 1 0.02625 0.03978 0.00302 0.01506 -0.03589 A12 A13 A14 A15 A16 1 0.01948 0.06107 0.02161 0.01738 0.06108 A17 A18 A19 A20 A21 1 0.01736 0.02156 0.00298 -0.01300 0.01675 A22 A23 A24 A25 A26 1 0.00030 0.00019 -0.00870 0.01676 0.00302 A27 A28 A29 A30 A31 1 -0.01305 0.00021 -0.00873 0.00031 0.00627 A32 A33 A34 A35 A36 1 -0.01280 0.00657 0.00627 -0.01280 0.00656 A37 D1 D2 D3 D4 1 -0.00863 0.06021 -0.13665 0.04767 -0.14919 D5 D6 D7 D8 D9 1 0.00001 -0.00687 0.00695 0.00006 0.12947 D10 D11 D12 D13 D14 1 0.11462 0.11991 -0.06510 -0.07995 -0.07466 D15 D16 D17 D18 D19 1 -0.06017 -0.04768 0.13682 0.14931 -0.11528 D20 D21 D22 D23 D24 1 -0.12058 -0.13007 0.07941 0.07411 0.06462 D25 D26 D27 D28 D29 1 0.00014 0.20996 -0.20981 0.00001 -0.17395 D30 D31 D32 D33 D34 1 -0.17906 0.03524 0.03013 -0.03524 -0.03015 D35 D36 D37 D38 D39 1 0.17384 0.17894 0.00038 0.01673 0.01219 D40 D41 D42 D43 D44 1 -0.01588 0.00046 -0.00408 -0.01135 0.00500 D45 D46 D47 D48 D49 1 0.00046 -0.04912 -0.05319 0.04912 0.05318 RFO step: Lambda0=9.008075535D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002826 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 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.64039 0.00000 0.00000 0.00000 0.00000 2.64039 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11464 0.00000 0.00000 -0.00003 -0.00003 5.11460 R5 4.08641 0.00000 0.00000 -0.00003 -0.00003 4.08638 R6 4.53424 0.00000 0.00000 -0.00014 -0.00014 4.53410 R7 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R8 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R9 5.34986 0.00000 0.00000 0.00006 0.00006 5.34992 R10 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R11 4.08640 0.00000 0.00000 -0.00002 -0.00002 4.08638 R12 4.53423 0.00000 0.00000 -0.00013 -0.00013 4.53410 R13 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R14 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R15 5.34985 0.00000 0.00000 0.00007 0.00007 5.34993 R16 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R17 5.11464 0.00000 0.00000 -0.00003 -0.00003 5.11460 R18 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R19 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R20 4.83925 0.00000 0.00000 -0.00009 -0.00009 4.83916 R21 5.15489 0.00000 0.00000 -0.00001 -0.00001 5.15488 R22 5.14243 0.00000 0.00000 0.00002 0.00002 5.14245 R23 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R24 5.03780 0.00000 0.00000 -0.00013 -0.00013 5.03767 R25 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R26 4.83924 0.00000 0.00000 -0.00008 -0.00008 4.83916 R27 5.15490 0.00000 0.00000 -0.00003 -0.00003 5.15488 R28 5.14249 0.00000 0.00000 -0.00005 -0.00005 5.14244 R29 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R30 5.03781 0.00000 0.00000 -0.00014 -0.00014 5.03767 R31 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R32 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R33 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R34 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R35 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R36 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R37 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 A1 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A5 2.09300 0.00000 0.00000 -0.00001 -0.00001 2.09300 A6 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A9 2.02908 0.00000 0.00000 0.00002 0.00002 2.02909 A10 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A11 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A12 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A13 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A14 2.10321 0.00000 0.00000 0.00001 0.00001 2.10322 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A17 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A18 2.10321 0.00000 0.00000 0.00001 0.00001 2.10322 A19 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A20 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A25 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A32 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A35 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 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 -2.95355 0.00000 0.00000 0.00004 0.00004 -2.95350 D2 0.58785 0.00000 0.00000 0.00000 0.00000 0.58785 D3 0.01841 0.00000 0.00000 0.00004 0.00004 0.01846 D4 -2.72337 0.00000 0.00000 0.00000 0.00000 -2.72337 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.97267 0.00000 0.00000 0.00000 0.00000 2.97267 D7 -2.97267 0.00000 0.00000 0.00000 0.00000 -2.97267 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.56227 0.00000 0.00000 -0.00001 -0.00001 -0.56228 D10 -2.72219 0.00000 0.00000 -0.00002 -0.00002 -2.72221 D11 1.54479 0.00000 0.00000 -0.00002 -0.00002 1.54476 D12 2.96478 0.00000 0.00000 -0.00006 -0.00006 2.96473 D13 0.80486 0.00000 0.00000 -0.00006 -0.00006 0.80480 D14 -1.21135 0.00000 0.00000 -0.00006 -0.00006 -1.21142 D15 2.95355 0.00000 0.00000 -0.00004 -0.00004 2.95350 D16 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D17 -0.58786 0.00000 0.00000 0.00001 0.00001 -0.58785 D18 2.72336 0.00000 0.00000 0.00001 0.00001 2.72337 D19 2.72223 0.00000 0.00000 -0.00002 -0.00002 2.72220 D20 -1.54475 0.00000 0.00000 -0.00002 -0.00002 -1.54477 D21 0.56230 0.00000 0.00000 -0.00002 -0.00002 0.56228 D22 -0.80483 0.00000 0.00000 0.00003 0.00003 -0.80480 D23 1.21138 0.00000 0.00000 0.00003 0.00003 1.21141 D24 -2.96476 0.00000 0.00000 0.00003 0.00003 -2.96473 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.64811 0.00000 0.00000 0.00003 0.00003 2.64814 D27 -2.64812 0.00000 0.00000 -0.00002 -0.00002 -2.64814 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.44430 0.00000 0.00000 -0.00001 -0.00001 0.44429 D30 -2.68719 0.00000 0.00000 -0.00003 -0.00003 -2.68722 D31 3.12590 0.00000 0.00000 0.00001 0.00001 3.12590 D32 -0.00559 0.00000 0.00000 -0.00001 -0.00001 -0.00561 D33 -3.12589 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D34 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D35 -0.44430 0.00000 0.00000 0.00001 0.00001 -0.44429 D36 2.68720 0.00000 0.00000 0.00003 0.00003 2.68722 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 2.16122 0.00000 0.00000 0.00002 0.00002 2.16124 D39 -2.09107 0.00000 0.00000 0.00003 0.00003 -2.09104 D40 -2.16127 0.00000 0.00000 0.00003 0.00003 -2.16124 D41 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D42 2.03087 0.00000 0.00000 0.00003 0.00003 2.03091 D43 2.09102 0.00000 0.00000 0.00003 0.00003 2.09105 D44 -2.03092 0.00000 0.00000 0.00003 0.00003 -2.03090 D45 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 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 0.000131 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.114999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7066 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,8) 2.3994 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(2,19) 2.831 -DE/DX = 0.0 ! ! R10 R(3,4) 1.393 -DE/DX = 0.0 ! ! R11 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R12 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R13 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R15 R(3,20) 2.831 -DE/DX = 0.0 ! ! R16 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R17 R(4,9) 2.7065 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R19 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R20 R(7,12) 2.5608 -DE/DX = 0.0 ! ! R21 R(7,16) 2.7278 -DE/DX = 0.0 ! ! R22 R(7,17) 2.7213 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(8,16) 2.6659 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R26 R(9,11) 2.5608 -DE/DX = 0.0 ! ! R27 R(9,13) 2.7279 -DE/DX = 0.0 ! ! R28 R(9,14) 2.7213 -DE/DX = 0.0 ! ! R29 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R30 R(10,13) 2.6659 -DE/DX = 0.0 ! ! R31 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R32 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R33 R(13,16) 1.523 -DE/DX = 0.0 ! ! R34 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R35 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R36 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R37 R(19,23) 1.409 -DE/DX = 0.0 ! ! R38 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7321 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3278 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9727 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.9203 -DE/DX = 0.0 ! ! A6 A(12,2,16) 116.2574 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9728 -DE/DX = 0.0 ! ! A8 A(4,3,13) 119.92 -DE/DX = 0.0 ! ! A9 A(11,3,13) 116.2575 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2157 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3279 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7321 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.1495 -DE/DX = 0.0 ! ! A14 A(8,7,19) 120.5052 -DE/DX = 0.0 ! ! A15 A(9,7,19) 106.9988 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.1494 -DE/DX = 0.0 ! ! A17 A(7,9,20) 106.9988 -DE/DX = 0.0 ! ! A18 A(10,9,20) 120.5053 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.083 -DE/DX = 0.0 ! ! A20 A(3,13,15) 107.4568 -DE/DX = 0.0 ! ! A21 A(3,13,16) 113.5594 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4386 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9443 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0781 -DE/DX = 0.0 ! ! A25 A(2,16,13) 113.5594 -DE/DX = 0.0 ! ! A26 A(2,16,17) 110.0828 -DE/DX = 0.0 ! ! A27 A(2,16,18) 107.457 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9443 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0781 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4386 -DE/DX = 0.0 ! ! A31 A(7,19,21) 134.7675 -DE/DX = 0.0 ! ! A32 A(7,19,23) 109.0189 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.2114 -DE/DX = 0.0 ! ! A34 A(9,20,22) 134.7674 -DE/DX = 0.0 ! ! A35 A(9,20,23) 109.019 -DE/DX = 0.0 ! ! A36 A(22,20,23) 116.2114 -DE/DX = 0.0 ! ! A37 A(19,23,20) 107.9617 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.2258 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.6815 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 1.0549 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -156.0378 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3214 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.3215 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -32.2155 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -155.9701 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 88.5097 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) 169.8695 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 46.1149 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -69.4053 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 169.2259 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) -1.0549 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -33.682 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 156.0372 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 155.9722 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -88.5076 -DE/DX = 0.0 ! ! D21 D(4,3,13,16) 32.2174 -DE/DX = 0.0 ! ! D22 D(11,3,13,14) -46.1134 -DE/DX = 0.0 ! ! D23 D(11,3,13,15) 69.4069 -DE/DX = 0.0 ! ! D24 D(11,3,13,16) -169.8681 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D26 D(8,7,9,20) 151.7258 -DE/DX = 0.0 ! ! D27 D(19,7,9,10) -151.7262 -DE/DX = 0.0 ! ! D28 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D29 D(8,7,19,21) 25.4566 -DE/DX = 0.0 ! ! D30 D(8,7,19,23) -153.9647 -DE/DX = 0.0 ! ! D31 D(9,7,19,21) 179.1008 -DE/DX = 0.0 ! ! D32 D(9,7,19,23) -0.3206 -DE/DX = 0.0 ! ! D33 D(7,9,20,22) -179.1006 -DE/DX = 0.0 ! ! D34 D(7,9,20,23) 0.3208 -DE/DX = 0.0 ! ! D35 D(10,9,20,22) -25.4564 -DE/DX = 0.0 ! ! D36 D(10,9,20,23) 153.965 -DE/DX = 0.0 ! ! D37 D(3,13,16,2) -0.0012 -DE/DX = 0.0 ! ! D38 D(3,13,16,17) 123.8288 -DE/DX = 0.0 ! ! D39 D(3,13,16,18) -119.8094 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) -123.8315 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -0.0015 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3604 -DE/DX = 0.0 ! ! D43 D(15,13,16,2) 119.8066 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3633 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -0.0015 -DE/DX = 0.0 ! ! D46 D(7,19,23,20) 0.5215 -DE/DX = 0.0 ! ! D47 D(21,19,23,20) -179.0206 -DE/DX = 0.0 ! ! D48 D(9,20,23,19) -0.5216 -DE/DX = 0.0 ! ! D49 D(22,20,23,19) 179.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000909 0.017956 -0.011286 2 6 0 0.007033 -0.019758 1.381237 3 6 0 2.393030 -0.020420 0.086855 4 6 0 1.229063 0.017614 -0.677549 5 1 0 -0.936311 -0.112652 -0.573355 6 1 0 1.268846 -0.113266 -1.769634 7 6 0 0.856330 -1.998634 1.578380 8 1 0 0.709035 -1.925559 2.658854 9 6 0 2.094377 -1.998973 0.906754 10 1 0 3.080455 -1.926206 1.372388 11 1 0 3.365732 -0.200402 -0.399607 12 1 0 -0.931193 -0.199209 1.931434 13 6 0 2.434529 0.659942 1.412393 14 1 0 3.221966 0.192184 2.061217 15 1 0 2.757831 1.724112 1.235927 16 6 0 1.095872 0.660299 2.138611 17 1 0 1.210238 0.192696 3.152562 18 1 0 0.772120 1.724642 2.313203 19 6 0 -0.095946 -2.774441 0.736400 20 6 0 1.907460 -2.774995 -0.350421 21 8 0 -1.269065 -3.095424 0.838719 22 8 0 2.632735 -3.096503 -1.277954 23 8 0 0.572441 -3.219878 -0.421207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393047 0.000000 3 C 2.394441 2.714481 0.000000 4 C 1.397236 2.394442 1.393047 0.000000 5 H 1.100619 2.172317 3.395423 2.171790 0.000000 6 H 2.171790 3.395424 2.172317 1.100619 2.508745 7 C 2.706550 2.162434 2.915377 3.048507 3.376456 8 H 3.377623 2.399414 3.616707 3.895886 4.054747 9 C 3.048510 2.915379 2.162429 2.706549 3.864454 10 H 3.895886 3.616704 2.399410 3.377622 4.817604 11 H 3.394188 3.805903 1.102356 2.165673 4.306445 12 H 2.165672 1.102356 3.805903 3.394188 2.506290 13 C 2.891628 2.521051 1.490524 2.496716 3.987814 14 H 3.834167 3.292884 2.151845 3.391604 4.932055 15 H 3.473778 3.260228 2.120575 2.985073 4.504875 16 C 2.496719 1.490524 2.521051 2.891633 3.475915 17 H 3.391599 2.151844 3.292867 3.834157 4.310844 18 H 2.985095 2.120577 3.260247 3.473808 3.824475 19 C 2.892386 2.831024 3.768493 3.398598 3.083309 20 C 3.398606 3.768500 2.831019 2.892386 3.901898 21 O 3.468209 3.373793 4.840650 4.269744 3.316868 22 O 4.269755 4.840658 3.373789 3.468214 4.705095 23 O 3.313344 3.716081 3.716073 3.313339 3.457505 6 7 8 9 10 6 H 0.000000 7 C 3.864450 0.000000 8 H 4.817602 1.092913 0.000000 9 C 3.376455 1.408489 2.234819 0.000000 10 H 4.054748 2.234818 2.697894 1.092913 0.000000 11 H 2.506292 3.666493 4.403225 2.560817 2.489929 12 H 4.306444 2.560823 2.489934 3.666496 4.403223 13 C 3.475911 3.096173 3.349001 2.727857 2.665892 14 H 4.310846 3.260222 3.340183 2.721288 2.232059 15 H 3.824452 4.194260 4.420677 3.796036 3.667087 16 C 3.987819 2.727849 2.665887 3.096161 3.348981 17 H 4.932044 2.721255 2.232030 3.260180 3.340132 18 H 4.504909 3.796029 3.667072 4.194254 4.420660 19 C 3.901886 1.489173 2.250428 2.329783 3.348658 20 C 3.083308 2.329782 3.348657 1.489174 2.250429 21 O 4.705079 2.503468 2.931613 3.538301 4.535438 22 O 3.316873 3.538301 4.535437 2.503468 2.931614 23 O 3.457495 2.360164 3.343754 2.360165 3.343756 11 12 13 14 15 11 H 0.000000 12 H 4.888489 0.000000 13 C 2.211487 3.512211 0.000000 14 H 2.496087 4.173579 1.122420 0.000000 15 H 2.597743 4.218033 1.126110 1.800924 0.000000 16 C 3.512210 2.211486 1.522956 2.178393 2.169941 17 H 4.173558 2.496092 2.178393 2.288686 2.900650 18 H 4.218051 2.597735 2.169942 2.900632 2.259109 19 C 4.460875 2.959318 4.319173 4.643764 5.350753 20 C 2.959308 4.460884 3.896678 4.043275 4.845781 21 O 5.603209 3.113879 5.305514 5.698441 6.292980 22 O 3.113869 5.603219 4.624730 4.723634 5.438159 23 O 4.113414 4.113426 4.677869 4.982426 5.653765 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126110 1.800924 0.000000 19 C 3.896674 4.043249 4.845781 0.000000 20 C 4.319167 4.643727 5.350759 2.279215 0.000000 21 O 4.624727 4.723616 5.438159 1.220536 3.406911 22 O 5.305509 5.698404 6.292991 3.406911 1.220536 23 O 4.677865 4.982396 5.653772 1.408974 1.408974 21 22 23 21 O 0.000000 22 O 4.438958 0.000000 23 O 2.234737 2.234737 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 -0.846264 0.698622 1.436093 2 6 0 -1.303489 1.357241 0.296907 3 6 0 -1.303481 -1.357240 0.296912 4 6 0 -0.846258 -0.698614 1.436096 5 1 0 -0.349227 1.254380 2.245692 6 1 0 -0.349217 -1.254365 2.245696 7 6 0 0.277380 0.704244 -1.026184 8 1 0 -0.142040 1.348946 -1.802654 9 6 0 0.277379 -0.704245 -1.026183 10 1 0 -0.142045 -1.348947 -1.802650 11 1 0 -1.153365 -2.444244 0.191668 12 1 0 -1.153378 2.444245 0.191659 13 6 0 -2.401709 -0.761482 -0.515880 14 1 0 -2.352480 -1.144359 -1.569829 15 1 0 -3.376305 -1.129550 -0.088312 16 6 0 -2.401704 0.761473 -0.515896 17 1 0 -2.352445 1.144327 -1.569853 18 1 0 -3.376308 1.129559 -0.088363 19 6 0 1.466986 1.139607 -0.243283 20 6 0 1.466987 -1.139607 -0.243284 21 8 0 1.949500 2.219479 0.057988 22 8 0 1.949503 -2.219479 0.057984 23 8 0 2.154978 0.000000 0.218421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578285 0.8580688 0.6509551 ********************************************************************** 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 -- -1.55308 -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 4.083422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150314 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847290 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847290 7 C 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 C 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 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206891 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826733 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206889 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 13 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900623 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900623 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678937 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678937 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265216 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 6.258719 Mulliken atomic charges: 1 1 C -0.150314 2 C -0.083422 3 C -0.083422 4 C -0.150314 5 H 0.152710 6 H 0.152710 7 C -0.206891 8 H 0.173267 9 C -0.206889 10 H 0.173267 11 H 0.138723 12 H 0.138723 13 C -0.140040 14 H 0.090103 15 H 0.099377 16 C -0.140040 17 H 0.090103 18 H 0.099377 19 C 0.321063 20 C 0.321063 21 O -0.265216 22 O -0.265216 23 O -0.258719 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002395 2 C 0.055301 3 C 0.055300 4 C 0.002396 5 H 0.000000 6 H 0.000000 7 C -0.033624 8 H 0.000000 9 C -0.033622 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049440 14 H 0.000000 15 H 0.000000 16 C 0.049440 17 H 0.000000 18 H 0.000000 19 C 0.321063 20 C 0.321063 21 O -0.265216 22 O -0.265216 23 O -0.258719 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,4,D2,0 H,4,B5,3,A4,1,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 C,7,B8,2,A7,1,D6,0 H,9,B9,7,A8,2,D7,0 H,3,B10,1,A9,2,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,2,D10,0 H,13,B13,3,A12,1,D11,0 H,13,B14,3,A13,1,D12,0 C,2,B15,1,A14,4,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 C,7,B18,2,A17,1,D16,0 C,9,B19,7,A18,2,D17,0 O,19,B20,7,A19,2,D18,0 O,20,B21,9,A20,7,D19,0 O,19,B22,7,A21,2,D20,0 Variables: B1=1.39304697 B2=2.39444137 B3=1.39304731 B4=1.10061881 B5=1.10061874 B6=2.1624336 B7=1.09291345 B8=1.40848922 B9=1.09291346 B10=1.10235605 B11=1.10235595 B12=1.4905245 B13=1.1224203 B14=1.12611007 B15=1.49052441 B16=1.12242066 B17=1.12610988 B18=1.48917338 B19=1.48917362 B20=1.22053559 B21=1.22053561 B22=1.40897413 A1=87.37505305 A2=30.94362133 A3=120.73206397 A4=120.73210952 A5=96.75558144 A6=88.62537399 A7=107.57608993 A8=126.14941861 A9=150.00386348 A10=119.97270529 A11=93.26471781 A12=110.08297225 A13=107.45678571 A14=119.92027586 A15=110.08282855 A16=107.45698781 A17=100.02317887 A18=106.99879308 A19=134.76747224 A20=134.76744719 A21=109.01893455 D1=179.99991209 D2=170.28069441 D3=-170.28076218 D4=-65.87997029 D5=-174.78734545 D6=57.52494875 D7=101.55076588 D8=161.10022986 D9=-169.22577321 D10=-28.78031586 D11=139.37582073 D12=-105.10393849 D13=33.68153575 D14=-155.97008681 D15=88.50970726 D16=-54.03083795 D17=-106.72324475 D18=-68.89381609 D19=-179.10058816 D20=111.68485157 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|18-Feb-2011|0||# opt=(calcfc ,ts,modredundant,noeigen) freq ram1 geom=connectivity||Title Card Requ ired||0,1|C,0.0009085197,0.0179557422,-0.0112858728|C,0.0070331485,-0. 0197578352,1.38123703|C,2.3930299743,-0.0204198859,0.0868554721|C,1.22 90625549,0.0176138807,-0.6775489225|H,-0.9363114879,-0.1126518531,-0.5 733553344|H,1.2688457756,-0.1132661213,-1.7696337812|C,0.8563298325,-1 .9986335287,1.5783796542|H,0.7090348799,-1.9255587544,2.6588536595|C,2 .0943771746,-1.9989732732,0.90675436|H,3.0804554887,-1.9262058175,1.37 23875612|H,3.3657320757,-0.2004016715,-0.399607318|H,-0.9311934653,-0. 1992094943,1.9314338751|C,2.4345285468,0.659941552,1.4123928935|H,3.22 19657446,0.1921839403,2.0612170607|H,2.7578312659,1.7241121887,1.23592 7324|C,1.0958722101,0.6602987629,2.1386111423|H,1.2102380428,0.1926964 514,3.1525621679|H,0.7721200818,1.7246415289,2.3132034919|C,-0.0959462 923,-2.7744410066,0.7363996628|C,1.9074604599,-2.7749945922,-0.3504214 908|O,-1.2690650362,-3.0954242375,0.8387192986|O,2.6327349707,-3.09650 27537,-1.2779540015|O,0.5724413488,-3.2198778536,-0.4212065179||Versio n=IA32W-G03RevE.01|State=1-A|HF=-0.0515943|RMSD=0.000e+000|RMSF=3.088e -006|Thermal=0.|Dipole=0.7724051,1.8071464,1.4229041|PG=C01 [X(C10H10O 3)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 12:39:52 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\maleic_endo_ts.chk Charge = 0 Multiplicity = 1 C,0,0.0009085197,0.0179557422,-0.0112858728 C,0,0.0070331485,-0.0197578352,1.38123703 C,0,2.3930299743,-0.0204198859,0.0868554721 C,0,1.2290625549,0.0176138807,-0.6775489225 H,0,-0.9363114879,-0.1126518531,-0.5733553344 H,0,1.2688457756,-0.1132661213,-1.7696337812 C,0,0.8563298325,-1.9986335287,1.5783796542 H,0,0.7090348799,-1.9255587544,2.6588536595 C,0,2.0943771746,-1.9989732732,0.90675436 H,0,3.0804554887,-1.9262058175,1.3723875612 H,0,3.3657320757,-0.2004016715,-0.399607318 H,0,-0.9311934653,-0.1992094943,1.9314338751 C,0,2.4345285468,0.659941552,1.4123928935 H,0,3.2219657446,0.1921839403,2.0612170607 H,0,2.7578312659,1.7241121887,1.235927324 C,0,1.0958722101,0.6602987629,2.1386111423 H,0,1.2102380428,0.1926964514,3.1525621679 H,0,0.7721200818,1.7246415289,2.3132034919 C,0,-0.0959462923,-2.7744410066,0.7363996628 C,0,1.9074604599,-2.7749945922,-0.3504214908 O,0,-1.2690650362,-3.0954242375,0.8387192986 O,0,2.6327349707,-3.0965027537,-1.2779540015 O,0,0.5724413488,-3.2198778536,-0.4212065179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7066 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.3994 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.831 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(3,10) 2.3994 calculate D2E/DX2 analytically ! ! R13 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.831 calculate D2E/DX2 analytically ! ! R16 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.7065 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(7,12) 2.5608 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.7278 calculate D2E/DX2 analytically ! ! R22 R(7,17) 2.7213 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.6659 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(9,11) 2.5608 calculate D2E/DX2 analytically ! ! R27 R(9,13) 2.7279 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.7213 calculate D2E/DX2 analytically ! ! R29 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R30 R(10,13) 2.6659 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R36 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R37 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7321 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3278 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.9727 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 119.9203 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 116.2574 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 119.9728 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 119.92 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 116.2575 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2157 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.3279 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.7321 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 126.1495 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 120.5052 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 106.9988 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 126.1494 calculate D2E/DX2 analytically ! ! A17 A(7,9,20) 106.9988 calculate D2E/DX2 analytically ! ! A18 A(10,9,20) 120.5053 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 110.083 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 107.4568 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 113.5594 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.4386 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.9443 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0781 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 113.5594 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 110.0828 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 107.457 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.9443 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.0781 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.4386 calculate D2E/DX2 analytically ! ! A31 A(7,19,21) 134.7675 calculate D2E/DX2 analytically ! ! A32 A(7,19,23) 109.0189 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 116.2114 calculate D2E/DX2 analytically ! ! A34 A(9,20,22) 134.7674 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 109.019 calculate D2E/DX2 analytically ! ! A36 A(22,20,23) 116.2114 calculate D2E/DX2 analytically ! ! A37 A(19,23,20) 107.9617 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -169.2258 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 33.6815 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 1.0549 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -156.0378 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 170.3214 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -170.3215 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -32.2155 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -155.9701 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 88.5097 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 169.8695 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 46.1149 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -69.4053 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) 169.2259 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) -1.0549 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -33.682 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 156.0372 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 155.9722 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) -88.5076 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,16) 32.2174 calculate D2E/DX2 analytically ! ! D22 D(11,3,13,14) -46.1134 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,15) 69.4069 calculate D2E/DX2 analytically ! ! D24 D(11,3,13,16) -169.8681 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,20) 151.7258 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,10) -151.7262 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,20) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,21) 25.4566 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,23) -153.9647 calculate D2E/DX2 analytically ! ! D31 D(9,7,19,21) 179.1008 calculate D2E/DX2 analytically ! ! D32 D(9,7,19,23) -0.3206 calculate D2E/DX2 analytically ! ! D33 D(7,9,20,22) -179.1006 calculate D2E/DX2 analytically ! ! D34 D(7,9,20,23) 0.3208 calculate D2E/DX2 analytically ! ! D35 D(10,9,20,22) -25.4564 calculate D2E/DX2 analytically ! ! D36 D(10,9,20,23) 153.965 calculate D2E/DX2 analytically ! ! D37 D(3,13,16,2) -0.0012 calculate D2E/DX2 analytically ! ! D38 D(3,13,16,17) 123.8288 calculate D2E/DX2 analytically ! ! D39 D(3,13,16,18) -119.8094 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) -123.8315 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -0.0015 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.3604 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,2) 119.8066 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.3633 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) -0.0015 calculate D2E/DX2 analytically ! ! D46 D(7,19,23,20) 0.5215 calculate D2E/DX2 analytically ! ! D47 D(21,19,23,20) -179.0206 calculate D2E/DX2 analytically ! ! D48 D(9,20,23,19) -0.5216 calculate D2E/DX2 analytically ! ! D49 D(22,20,23,19) 179.0206 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 0.000909 0.017956 -0.011286 2 6 0 0.007033 -0.019758 1.381237 3 6 0 2.393030 -0.020420 0.086855 4 6 0 1.229063 0.017614 -0.677549 5 1 0 -0.936311 -0.112652 -0.573355 6 1 0 1.268846 -0.113266 -1.769634 7 6 0 0.856330 -1.998634 1.578380 8 1 0 0.709035 -1.925559 2.658854 9 6 0 2.094377 -1.998973 0.906754 10 1 0 3.080455 -1.926206 1.372388 11 1 0 3.365732 -0.200402 -0.399607 12 1 0 -0.931193 -0.199209 1.931434 13 6 0 2.434529 0.659942 1.412393 14 1 0 3.221966 0.192184 2.061217 15 1 0 2.757831 1.724112 1.235927 16 6 0 1.095872 0.660299 2.138611 17 1 0 1.210238 0.192696 3.152562 18 1 0 0.772120 1.724642 2.313203 19 6 0 -0.095946 -2.774441 0.736400 20 6 0 1.907460 -2.774995 -0.350421 21 8 0 -1.269065 -3.095424 0.838719 22 8 0 2.632735 -3.096503 -1.277954 23 8 0 0.572441 -3.219878 -0.421207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393047 0.000000 3 C 2.394441 2.714481 0.000000 4 C 1.397236 2.394442 1.393047 0.000000 5 H 1.100619 2.172317 3.395423 2.171790 0.000000 6 H 2.171790 3.395424 2.172317 1.100619 2.508745 7 C 2.706550 2.162434 2.915377 3.048507 3.376456 8 H 3.377623 2.399414 3.616707 3.895886 4.054747 9 C 3.048510 2.915379 2.162429 2.706549 3.864454 10 H 3.895886 3.616704 2.399410 3.377622 4.817604 11 H 3.394188 3.805903 1.102356 2.165673 4.306445 12 H 2.165672 1.102356 3.805903 3.394188 2.506290 13 C 2.891628 2.521051 1.490524 2.496716 3.987814 14 H 3.834167 3.292884 2.151845 3.391604 4.932055 15 H 3.473778 3.260228 2.120575 2.985073 4.504875 16 C 2.496719 1.490524 2.521051 2.891633 3.475915 17 H 3.391599 2.151844 3.292867 3.834157 4.310844 18 H 2.985095 2.120577 3.260247 3.473808 3.824475 19 C 2.892386 2.831024 3.768493 3.398598 3.083309 20 C 3.398606 3.768500 2.831019 2.892386 3.901898 21 O 3.468209 3.373793 4.840650 4.269744 3.316868 22 O 4.269755 4.840658 3.373789 3.468214 4.705095 23 O 3.313344 3.716081 3.716073 3.313339 3.457505 6 7 8 9 10 6 H 0.000000 7 C 3.864450 0.000000 8 H 4.817602 1.092913 0.000000 9 C 3.376455 1.408489 2.234819 0.000000 10 H 4.054748 2.234818 2.697894 1.092913 0.000000 11 H 2.506292 3.666493 4.403225 2.560817 2.489929 12 H 4.306444 2.560823 2.489934 3.666496 4.403223 13 C 3.475911 3.096173 3.349001 2.727857 2.665892 14 H 4.310846 3.260222 3.340183 2.721288 2.232059 15 H 3.824452 4.194260 4.420677 3.796036 3.667087 16 C 3.987819 2.727849 2.665887 3.096161 3.348981 17 H 4.932044 2.721255 2.232030 3.260180 3.340132 18 H 4.504909 3.796029 3.667072 4.194254 4.420660 19 C 3.901886 1.489173 2.250428 2.329783 3.348658 20 C 3.083308 2.329782 3.348657 1.489174 2.250429 21 O 4.705079 2.503468 2.931613 3.538301 4.535438 22 O 3.316873 3.538301 4.535437 2.503468 2.931614 23 O 3.457495 2.360164 3.343754 2.360165 3.343756 11 12 13 14 15 11 H 0.000000 12 H 4.888489 0.000000 13 C 2.211487 3.512211 0.000000 14 H 2.496087 4.173579 1.122420 0.000000 15 H 2.597743 4.218033 1.126110 1.800924 0.000000 16 C 3.512210 2.211486 1.522956 2.178393 2.169941 17 H 4.173558 2.496092 2.178393 2.288686 2.900650 18 H 4.218051 2.597735 2.169942 2.900632 2.259109 19 C 4.460875 2.959318 4.319173 4.643764 5.350753 20 C 2.959308 4.460884 3.896678 4.043275 4.845781 21 O 5.603209 3.113879 5.305514 5.698441 6.292980 22 O 3.113869 5.603219 4.624730 4.723634 5.438159 23 O 4.113414 4.113426 4.677869 4.982426 5.653765 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126110 1.800924 0.000000 19 C 3.896674 4.043249 4.845781 0.000000 20 C 4.319167 4.643727 5.350759 2.279215 0.000000 21 O 4.624727 4.723616 5.438159 1.220536 3.406911 22 O 5.305509 5.698404 6.292991 3.406911 1.220536 23 O 4.677865 4.982396 5.653772 1.408974 1.408974 21 22 23 21 O 0.000000 22 O 4.438958 0.000000 23 O 2.234737 2.234737 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 -0.846264 0.698622 1.436093 2 6 0 -1.303489 1.357241 0.296907 3 6 0 -1.303481 -1.357240 0.296912 4 6 0 -0.846258 -0.698614 1.436096 5 1 0 -0.349227 1.254380 2.245692 6 1 0 -0.349217 -1.254365 2.245696 7 6 0 0.277380 0.704244 -1.026184 8 1 0 -0.142040 1.348946 -1.802654 9 6 0 0.277379 -0.704245 -1.026183 10 1 0 -0.142045 -1.348947 -1.802650 11 1 0 -1.153365 -2.444244 0.191668 12 1 0 -1.153378 2.444245 0.191659 13 6 0 -2.401709 -0.761482 -0.515880 14 1 0 -2.352480 -1.144359 -1.569829 15 1 0 -3.376305 -1.129550 -0.088312 16 6 0 -2.401704 0.761473 -0.515896 17 1 0 -2.352445 1.144327 -1.569853 18 1 0 -3.376308 1.129559 -0.088363 19 6 0 1.466986 1.139607 -0.243283 20 6 0 1.466987 -1.139607 -0.243284 21 8 0 1.949500 2.219479 0.057988 22 8 0 1.949503 -2.219479 0.057984 23 8 0 2.154978 0.000000 0.218421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578285 0.8580688 0.6509551 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 422.5704056136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\maleic_en do_ts.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= 12.484457 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=-0.332D-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= 0.294D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403925 Diff= 0.782D-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= 0.326D-06 DiagD=F ESCF= -1.403925 Diff=-0.436D-06 RMSDP= 0.615D-07. It= 17 PL= 0.169D-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= 62 J= 55 Difference= 1.6744604482D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1629545111D-04 Energy= -0.051594300145 NIter= 18. Dipole moment= -2.304661 -0.000001 -0.758660 ********************************************************************** 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 -- -1.55308 -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 4.083422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150314 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847290 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847290 7 C 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 C 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 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206891 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826733 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206889 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 13 C 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900623 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900623 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678937 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678937 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265216 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 6.258719 Mulliken atomic charges: 1 1 C -0.150314 2 C -0.083422 3 C -0.083423 4 C -0.150314 5 H 0.152710 6 H 0.152710 7 C -0.206891 8 H 0.173267 9 C -0.206889 10 H 0.173267 11 H 0.138723 12 H 0.138723 13 C -0.140040 14 H 0.090103 15 H 0.099377 16 C -0.140040 17 H 0.090102 18 H 0.099377 19 C 0.321063 20 C 0.321063 21 O -0.265216 22 O -0.265216 23 O -0.258719 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002396 2 C 0.055300 3 C 0.055300 4 C 0.002396 5 H 0.000000 6 H 0.000000 7 C -0.033623 8 H 0.000000 9 C -0.033622 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049440 14 H 0.000000 15 H 0.000000 16 C 0.049440 17 H 0.000000 18 H 0.000000 19 C 0.321063 20 C 0.321063 21 O -0.265216 22 O -0.265216 23 O -0.258719 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188975 2 C -0.066377 3 C -0.066374 4 C -0.188975 5 H 0.147452 6 H 0.147452 7 C -0.150809 8 H 0.116840 9 C -0.150802 10 H 0.116836 11 H 0.098164 12 H 0.098164 13 C -0.041896 14 H 0.036094 15 H 0.050509 16 C -0.041895 17 H 0.036092 18 H 0.050509 19 C 1.115119 20 C 1.115111 21 O -0.710943 22 O -0.710941 23 O -0.809928 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041522 2 C 0.031787 3 C 0.031790 4 C -0.041523 5 H 0.000000 6 H 0.000000 7 C -0.033969 8 H 0.000000 9 C -0.033967 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044706 14 H 0.000000 15 H 0.000000 16 C 0.044707 17 H 0.000000 18 H 0.000000 19 C 1.115119 20 C 1.115111 21 O -0.710943 22 O -0.710941 23 O -0.809928 Sum of APT charges= 0.00042 Full mass-weighted force constant matrix: Low frequencies --- -805.6224 -5.0393 -4.0230 -2.4589 0.0085 0.1138 Low frequencies --- 0.1371 62.2833 111.6238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5097351 23.6573741 8.9878326 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 -- -805.6224 62.2831 111.6238 Red. masses -- 6.6979 4.3308 6.7987 Frc consts -- 2.5612 0.0099 0.0499 IR Inten -- 71.3376 1.5372 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 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.5041 166.2094 188.1334 Red. masses -- 7.1889 15.5287 2.2231 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2317 0.9950 0.4179 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 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.02 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.15 0.08 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.08 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 8 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7276 241.4675 340.2777 Red. masses -- 4.0735 3.2260 3.0424 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6992 0.6201 0.4192 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 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.3118 447.5568 492.3233 Red. masses -- 10.8566 7.7059 2.1124 Frc consts -- 0.9845 0.9094 0.3017 IR Inten -- 18.5140 0.2208 0.3130 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 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 0.07 0.00 0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 11 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 13 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 16 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 17 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 18 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 22 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6540 583.1999 600.5498 Red. masses -- 6.4127 5.5394 5.4336 Frc consts -- 1.1415 1.1101 1.1546 IR Inten -- 11.9085 0.8329 0.8037 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 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 0.00 6 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.7593 698.3019 732.2109 Red. masses -- 7.2733 12.1304 5.8981 Frc consts -- 1.9685 3.4851 1.8631 IR Inten -- 6.6437 1.3809 5.9590 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 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3062 800.2570 801.7037 Red. masses -- 6.3617 1.2572 1.1400 Frc consts -- 2.2414 0.4744 0.4317 IR Inten -- 2.3067 1.4662 62.0471 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 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 -0.01 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 8 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 11 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.27 12 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.27 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.25 -0.02 0.13 0.08 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.33 -0.03 -0.08 -0.13 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 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 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6837 895.6253 973.8755 Red. masses -- 1.5262 1.1394 1.5915 Frc consts -- 0.6958 0.5385 0.8893 IR Inten -- 1.6665 15.7057 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 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.07 -0.01 3 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.07 0.01 4 6 -0.01 -0.05 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 5 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 6 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 7 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.31 -0.01 -0.14 12 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.31 -0.01 0.14 13 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 16 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 0.15 -0.02 0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.6263 982.6807 995.0151 Red. masses -- 1.3116 1.4252 1.9056 Frc consts -- 0.7431 0.8109 1.1116 IR Inten -- 1.7895 6.1693 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 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 5 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 8 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 11 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.27 0.06 0.14 12 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.27 0.06 -0.14 13 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 -0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8412 1060.3569 1071.5891 Red. masses -- 2.1771 1.6495 1.9830 Frc consts -- 1.4381 1.0927 1.3416 IR Inten -- 1.7647 2.2263 7.0133 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 -0.07 -0.07 -0.02 -0.04 0.04 0.04 0.04 0.01 -0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 -0.04 0.01 0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 0.03 -0.02 -0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 -0.03 -0.02 0.02 7 6 0.03 -0.01 0.05 -0.04 0.02 0.01 -0.06 0.03 -0.09 8 1 0.04 -0.20 -0.11 0.06 -0.19 -0.22 -0.56 -0.30 -0.08 9 6 0.03 0.01 0.05 0.04 0.02 -0.01 0.06 0.03 0.09 10 1 0.04 0.20 -0.11 -0.06 -0.19 0.22 0.56 -0.30 0.08 11 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 0.04 0.03 -0.04 12 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 -0.04 0.03 0.04 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 0.03 0.00 -0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 -0.10 -0.05 -0.02 15 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 0.09 -0.01 0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 -0.03 0.00 0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 0.10 -0.05 0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 -0.09 -0.01 -0.15 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.03 0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 21 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 22 8 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 23 8 -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0054 1099.5401 1099.6949 Red. masses -- 1.5614 2.4173 1.7794 Frc consts -- 1.1010 1.7219 1.2678 IR Inten -- 5.1875 7.7901 13.9093 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 7 6 -0.10 0.02 -0.06 0.13 0.01 0.10 0.04 -0.02 -0.01 8 1 0.28 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 9 6 -0.10 -0.02 -0.06 0.13 -0.01 0.10 -0.04 -0.02 0.01 10 1 0.28 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 11 1 0.03 0.03 -0.16 0.03 0.00 0.06 0.05 0.11 -0.16 12 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 13 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 14 1 0.06 -0.05 0.05 0.00 -0.03 0.00 0.08 -0.25 0.10 15 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 16 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 17 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 18 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 21 8 0.02 0.05 0.02 -0.04 -0.07 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.3960 1170.6483 1181.9673 Red. masses -- 1.2116 1.1505 1.2199 Frc consts -- 0.9696 0.9290 1.0042 IR Inten -- 1.6846 1.5457 0.7349 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 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.39 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.39 -0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 11 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 14 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4400 1204.1377 1209.2275 Red. masses -- 1.4188 1.1367 3.1668 Frc consts -- 1.2067 0.9710 2.7282 IR Inten -- 1.1330 29.5440 237.9293 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 0.03 0.08 -0.02 0.01 -0.01 0.02 0.02 0.00 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 -0.05 0.07 -0.01 0.02 0.00 0.00 0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 -0.02 0.14 -0.07 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.14 0.07 7 6 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.05 0.02 8 1 -0.07 0.01 0.04 -0.03 -0.07 -0.06 0.33 0.34 0.16 9 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.02 10 1 -0.07 -0.01 0.04 0.03 -0.07 0.06 -0.33 0.34 -0.16 11 1 -0.14 -0.09 -0.16 -0.33 -0.01 -0.46 -0.18 0.00 -0.30 12 1 -0.14 0.09 -0.16 0.33 -0.01 0.46 0.18 0.00 0.30 13 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 0.02 -0.13 0.04 15 1 -0.13 0.12 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01 16 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 17 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04 18 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01 19 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 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 0.05 0.00 0.00 -0.26 0.00 40 41 42 A A A Frequencies -- 1240.3946 1306.5611 1335.6047 Red. masses -- 1.1159 2.8544 1.3217 Frc consts -- 1.0116 2.8710 1.3891 IR Inten -- 2.6854 11.1335 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 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.04 0.01 0.08 0.05 0.07 0.39 0.22 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 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 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4325 1391.5770 1403.8976 Red. masses -- 1.1131 8.0370 1.4215 Frc consts -- 1.2697 9.1697 1.6506 IR Inten -- 2.6388 207.4227 10.7040 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 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.09 -0.04 0.09 12 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.09 0.04 0.09 13 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 14 1 -0.44 -0.24 0.08 -0.16 -0.06 0.02 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 17 1 0.44 -0.24 -0.08 -0.15 0.06 0.02 0.48 -0.12 -0.03 18 1 0.07 -0.25 0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 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 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.3021 1441.3630 1480.2467 Red. masses -- 2.1307 2.3176 5.6631 Frc consts -- 2.4898 2.8368 7.3110 IR Inten -- 1.4526 3.1151 98.2487 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 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 8 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 14 1 -0.20 -0.38 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 15 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 17 1 -0.20 0.38 0.16 0.26 0.35 0.10 0.08 0.10 0.05 18 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.0318 1672.6474 1695.4052 Red. masses -- 4.5410 9.5430 8.4369 Frc consts -- 6.3867 15.7306 14.2882 IR Inten -- 2.7871 13.5348 18.2246 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 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 8 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 10 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 13 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 14 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 16 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 18 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 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 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3623 2175.7806 2985.4385 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1671 35.9178 5.7038 IR Inten -- 616.6798 199.7864 0.5101 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 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 9 6 0.04 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 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 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9605 3078.3581 3079.2533 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2910 6.3378 2.0300 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 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3164.5993 3165.5578 3179.2841 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3641 6.3612 6.4192 IR Inten -- 49.0978 10.7134 46.6011 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 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.12 0.09 0.10 0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 0.09 -0.10 0.14 -0.31 0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.09 0.68 0.07 -0.09 0.67 0.07 -0.02 0.16 0.02 12 1 0.09 0.68 -0.07 -0.09 -0.67 0.07 0.02 0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 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 61 62 63 A A A Frequencies -- 3189.6604 3219.9484 3226.7591 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6009 6.6710 IR Inten -- 73.6762 52.8619 86.2804 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 0.00 -0.02 0.00 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.01 -0.02 0.02 0.27 -0.42 0.50 0.27 -0.42 0.50 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 11 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 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 6 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 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1434.807022103.259282772.45113 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 485702.6 (Joules/Mol) 116.08571 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.61 160.60 163.31 239.14 270.68 (Kelvin) 319.02 347.42 489.58 564.45 643.93 708.34 790.83 839.09 864.06 975.14 1004.70 1053.49 1112.61 1151.39 1153.47 1265.67 1288.60 1401.19 1410.90 1413.86 1431.60 1523.43 1525.62 1541.78 1574.03 1581.99 1582.21 1676.74 1684.30 1700.59 1728.60 1732.48 1739.81 1784.65 1879.85 1921.64 2001.96 2002.17 2019.89 2026.23 2073.80 2129.74 2222.95 2406.56 2439.31 3020.51 3130.46 4295.37 4327.78 4429.07 4430.35 4553.15 4554.53 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 4.384 Vibration 2 0.607 1.940 3.240 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 0.343127D-68 -68.464546 -157.645442 Total V=0 0.423424D+17 16.626775 38.284565 Vib (Bot) 0.354827D-82 -82.449983 -189.848101 Vib (Bot) 1 0.331465D+01 0.520438 1.198353 Vib (Bot) 2 0.183420D+01 0.263447 0.606609 Vib (Bot) 3 0.180308D+01 0.256015 0.589496 Vib (Bot) 4 0.121397D+01 0.084207 0.193893 Vib (Bot) 5 0.106454D+01 0.027162 0.062543 Vib (Bot) 6 0.891455D+00 -0.049901 -0.114901 Vib (Bot) 7 0.811494D+00 -0.090715 -0.208878 Vib (Bot) 8 0.545591D+00 -0.263133 -0.605886 Vib (Bot) 9 0.456865D+00 -0.340212 -0.783367 Vib (Bot) 10 0.383922D+00 -0.415757 -0.957316 Vib (Bot) 11 0.336099D+00 -0.473532 -1.090349 Vib (Bot) 12 0.285606D+00 -0.544232 -1.253141 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248498D+00 -0.604677 -1.392321 Vib (V=0) 0.437863D+03 2.641338 6.081906 Vib (V=0) 1 0.385215D+01 0.585703 1.348632 Vib (V=0) 2 0.240113D+01 0.380416 0.875939 Vib (V=0) 3 0.237112D+01 0.374954 0.863363 Vib (V=0) 4 0.181290D+01 0.258375 0.594930 Vib (V=0) 5 0.167611D+01 0.224304 0.516478 Vib (V=0) 6 0.152210D+01 0.182444 0.420092 Vib (V=0) 7 0.145316D+01 0.162315 0.373743 Vib (V=0) 8 0.124005D+01 0.093438 0.215149 Vib (V=0) 9 0.117729D+01 0.070885 0.163218 Vib (V=0) 10 0.113039D+01 0.053230 0.122566 Vib (V=0) 11 0.110246D+01 0.042364 0.097548 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105835D+01 0.024628 0.056708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002848 -0.000001140 -0.000004784 2 6 -0.000002614 0.000004861 0.000011913 3 6 0.000011454 0.000005198 0.000004072 4 6 -0.000002467 -0.000001220 -0.000005008 5 1 -0.000000111 -0.000000098 -0.000000056 6 1 0.000000007 -0.000000184 -0.000000109 7 6 -0.000005558 -0.000003125 0.000001378 8 1 -0.000000716 0.000004274 -0.000002423 9 6 0.000004021 -0.000003051 -0.000003740 10 1 -0.000001618 0.000004149 -0.000001870 11 1 -0.000001541 -0.000002195 0.000001448 12 1 0.000002010 -0.000002237 -0.000000425 13 6 -0.000001031 -0.000002390 -0.000000057 14 1 -0.000000654 -0.000000775 -0.000000803 15 1 -0.000000651 0.000000162 -0.000000024 16 6 0.000000520 -0.000002437 -0.000000865 17 1 -0.000000314 -0.000000534 -0.000000936 18 1 0.000000318 0.000000161 -0.000000755 19 6 0.000003271 -0.000000551 0.000001390 20 6 -0.000000558 -0.000000289 0.000003324 21 8 -0.000000089 0.000000156 -0.000000579 22 8 -0.000000435 0.000000122 -0.000000352 23 8 -0.000000397 0.000001143 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011913 RMS 0.000002963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006837 RMS 0.000001371 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 0.05962 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 --- 0.32505 0.33842 0.34093 0.35544 0.36204 Eigenvalues --- 0.36364 0.37387 0.38808 0.38925 0.39670 Eigenvalues --- 0.39868 0.43951 0.49104 0.55287 0.61632 Eigenvalues --- 0.67773 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 -0.10682 0.10309 0.00107 0.13275 0.36263 R6 R7 R8 R9 R10 1 0.11648 -0.01250 -0.01589 0.14239 -0.10682 R11 R12 R13 R14 R15 1 0.36264 0.11648 -0.01250 -0.01589 0.14239 R16 R17 R18 R19 R20 1 0.00107 0.13275 -0.01041 -0.11707 0.21440 R21 R22 R23 R24 R25 1 0.15314 0.01704 0.00141 -0.02694 -0.01041 R26 R27 R28 R29 R30 1 0.21441 0.15314 0.01705 0.00141 -0.02694 R31 R32 R33 R34 R35 1 -0.00002 0.00154 0.00410 -0.00002 0.00154 R36 R37 R38 R39 A1 1 -0.00284 0.00501 -0.00284 0.00501 0.01416 A2 A3 A4 A5 A6 1 0.02115 -0.03710 0.02603 0.04116 0.00233 A7 A8 A9 A10 A11 1 0.02603 0.04116 0.00233 0.01416 -0.03710 A12 A13 A14 A15 A16 1 0.02115 0.05867 0.01845 0.01986 0.05867 A17 A18 A19 A20 A21 1 0.01986 0.01845 0.00361 -0.01339 0.01479 A22 A23 A24 A25 A26 1 0.00097 0.00119 -0.00851 0.01479 0.00361 A27 A28 A29 A30 A31 1 -0.01340 0.00119 -0.00851 0.00097 0.00735 A32 A33 A34 A35 A36 1 -0.01401 0.00672 0.00736 -0.01401 0.00672 A37 D1 D2 D3 D4 1 -0.01114 0.06471 -0.13349 0.04913 -0.14906 D5 D6 D7 D8 D9 1 0.00000 -0.00966 0.00966 0.00000 0.12694 D10 D11 D12 D13 D14 1 0.11178 0.11618 -0.06899 -0.08415 -0.07975 D15 D16 D17 D18 D19 1 -0.06470 -0.04913 0.13349 0.14906 -0.11178 D20 D21 D22 D23 D24 1 -0.11618 -0.12693 0.08415 0.07975 0.06900 D25 D26 D27 D28 D29 1 0.00000 0.20294 -0.20295 0.00000 -0.16221 D30 D31 D32 D33 D34 1 -0.17043 0.04058 0.03236 -0.04058 -0.03235 D35 D36 D37 D38 D39 1 0.16221 0.17044 0.00000 0.01644 0.01337 D40 D41 D42 D43 D44 1 -0.01644 0.00000 -0.00306 -0.01337 0.00307 D45 D46 D47 D48 D49 1 0.00000 -0.05274 -0.05928 0.05274 0.05929 Angle between quadratic step and forces= 67.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002893 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 2.63248 0.00001 0.00000 0.00002 0.00002 2.63249 R2 2.64039 0.00000 0.00000 0.00000 0.00000 2.64039 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11464 0.00000 0.00000 -0.00004 -0.00004 5.11460 R5 4.08641 0.00000 0.00000 -0.00003 -0.00003 4.08637 R6 4.53424 0.00000 0.00000 -0.00015 -0.00015 4.53409 R7 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R8 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R9 5.34986 0.00000 0.00000 0.00006 0.00006 5.34992 R10 2.63248 0.00001 0.00000 0.00002 0.00002 2.63249 R11 4.08640 0.00000 0.00000 -0.00003 -0.00003 4.08637 R12 4.53423 0.00000 0.00000 -0.00014 -0.00014 4.53409 R13 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R14 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R15 5.34985 0.00000 0.00000 0.00007 0.00007 5.34992 R16 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R17 5.11464 0.00000 0.00000 -0.00004 -0.00004 5.11460 R18 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R19 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R20 4.83925 0.00000 0.00000 -0.00009 -0.00009 4.83917 R21 5.15489 0.00000 0.00000 -0.00002 -0.00002 5.15486 R22 5.14243 0.00000 0.00000 0.00000 0.00000 5.14243 R23 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R24 5.03780 0.00000 0.00000 -0.00015 -0.00015 5.03764 R25 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R26 4.83924 0.00000 0.00000 -0.00008 -0.00008 4.83917 R27 5.15490 0.00000 0.00000 -0.00004 -0.00004 5.15486 R28 5.14249 0.00000 0.00000 -0.00006 -0.00006 5.14243 R29 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R30 5.03781 0.00000 0.00000 -0.00016 -0.00016 5.03765 R31 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R32 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R33 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R34 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R35 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R36 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R37 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 A1 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09300 0.00000 0.00000 -0.00001 -0.00001 2.09300 A6 2.02907 0.00000 0.00000 0.00002 0.00002 2.02909 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A9 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A10 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A12 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A13 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A14 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A17 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A18 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A19 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A20 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A25 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A32 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A35 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 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 -2.95355 0.00000 0.00000 0.00004 0.00004 -2.95351 D2 0.58785 0.00000 0.00000 -0.00001 -0.00001 0.58785 D3 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 D4 -2.72337 0.00000 0.00000 0.00000 0.00000 -2.72338 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.97267 0.00000 0.00000 0.00000 0.00000 2.97267 D7 -2.97267 0.00000 0.00000 0.00000 0.00000 -2.97267 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.56227 0.00000 0.00000 -0.00001 -0.00001 -0.56227 D10 -2.72219 0.00000 0.00000 -0.00001 -0.00001 -2.72220 D11 1.54479 0.00000 0.00000 -0.00001 -0.00001 1.54477 D12 2.96478 0.00000 0.00000 -0.00005 -0.00005 2.96474 D13 0.80486 0.00000 0.00000 -0.00005 -0.00005 0.80481 D14 -1.21135 0.00000 0.00000 -0.00005 -0.00005 -1.21141 D15 2.95355 0.00000 0.00000 -0.00004 -0.00004 2.95351 D16 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D17 -0.58786 0.00000 0.00000 0.00001 0.00001 -0.58785 D18 2.72336 0.00000 0.00000 0.00001 0.00001 2.72338 D19 2.72223 0.00000 0.00000 -0.00003 -0.00003 2.72220 D20 -1.54475 0.00000 0.00000 -0.00002 -0.00002 -1.54477 D21 0.56230 0.00000 0.00000 -0.00002 -0.00002 0.56227 D22 -0.80483 0.00000 0.00000 0.00002 0.00002 -0.80481 D23 1.21138 0.00000 0.00000 0.00003 0.00003 1.21141 D24 -2.96476 0.00000 0.00000 0.00002 0.00002 -2.96473 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.64811 0.00000 0.00000 0.00003 0.00003 2.64814 D27 -2.64812 0.00000 0.00000 -0.00002 -0.00002 -2.64814 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.44430 0.00000 0.00000 -0.00002 -0.00002 0.44429 D30 -2.68719 0.00000 0.00000 -0.00004 -0.00004 -2.68723 D31 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D32 -0.00559 0.00000 0.00000 -0.00001 -0.00001 -0.00561 D33 -3.12589 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D34 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D35 -0.44430 0.00000 0.00000 0.00001 0.00001 -0.44429 D36 2.68720 0.00000 0.00000 0.00003 0.00003 2.68723 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 2.16122 0.00000 0.00000 0.00002 0.00002 2.16124 D39 -2.09107 0.00000 0.00000 0.00002 0.00002 -2.09104 D40 -2.16127 0.00000 0.00000 0.00003 0.00003 -2.16124 D41 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D42 2.03087 0.00000 0.00000 0.00003 0.00003 2.03090 D43 2.09102 0.00000 0.00000 0.00002 0.00002 2.09104 D44 -2.03092 0.00000 0.00000 0.00002 0.00002 -2.03090 D45 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 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 0.000145 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.161202D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7066 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,8) 2.3994 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(2,19) 2.831 -DE/DX = 0.0 ! ! R10 R(3,4) 1.393 -DE/DX = 0.0 ! ! R11 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R12 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R13 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R15 R(3,20) 2.831 -DE/DX = 0.0 ! ! R16 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R17 R(4,9) 2.7065 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R19 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R20 R(7,12) 2.5608 -DE/DX = 0.0 ! ! R21 R(7,16) 2.7278 -DE/DX = 0.0 ! ! R22 R(7,17) 2.7213 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(8,16) 2.6659 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R26 R(9,11) 2.5608 -DE/DX = 0.0 ! ! R27 R(9,13) 2.7279 -DE/DX = 0.0 ! ! R28 R(9,14) 2.7213 -DE/DX = 0.0 ! ! R29 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R30 R(10,13) 2.6659 -DE/DX = 0.0 ! ! R31 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R32 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R33 R(13,16) 1.523 -DE/DX = 0.0 ! ! R34 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R35 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R36 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R37 R(19,23) 1.409 -DE/DX = 0.0 ! ! R38 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7321 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3278 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9727 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.9203 -DE/DX = 0.0 ! ! A6 A(12,2,16) 116.2574 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9728 -DE/DX = 0.0 ! ! A8 A(4,3,13) 119.92 -DE/DX = 0.0 ! ! A9 A(11,3,13) 116.2575 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2157 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3279 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7321 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.1495 -DE/DX = 0.0 ! ! A14 A(8,7,19) 120.5052 -DE/DX = 0.0 ! ! A15 A(9,7,19) 106.9988 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.1494 -DE/DX = 0.0 ! ! A17 A(7,9,20) 106.9988 -DE/DX = 0.0 ! ! A18 A(10,9,20) 120.5053 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.083 -DE/DX = 0.0 ! ! A20 A(3,13,15) 107.4568 -DE/DX = 0.0 ! ! A21 A(3,13,16) 113.5594 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4386 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9443 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0781 -DE/DX = 0.0 ! ! A25 A(2,16,13) 113.5594 -DE/DX = 0.0 ! ! A26 A(2,16,17) 110.0828 -DE/DX = 0.0 ! ! A27 A(2,16,18) 107.457 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9443 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0781 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4386 -DE/DX = 0.0 ! ! A31 A(7,19,21) 134.7675 -DE/DX = 0.0 ! ! A32 A(7,19,23) 109.0189 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.2114 -DE/DX = 0.0 ! ! A34 A(9,20,22) 134.7674 -DE/DX = 0.0 ! ! A35 A(9,20,23) 109.019 -DE/DX = 0.0 ! ! A36 A(22,20,23) 116.2114 -DE/DX = 0.0 ! ! A37 A(19,23,20) 107.9617 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.2258 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.6815 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 1.0549 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -156.0378 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3214 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.3215 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -32.2155 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -155.9701 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 88.5097 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) 169.8695 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 46.1149 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -69.4053 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 169.2259 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) -1.0549 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -33.682 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 156.0372 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 155.9722 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -88.5076 -DE/DX = 0.0 ! ! D21 D(4,3,13,16) 32.2174 -DE/DX = 0.0 ! ! D22 D(11,3,13,14) -46.1134 -DE/DX = 0.0 ! ! D23 D(11,3,13,15) 69.4069 -DE/DX = 0.0 ! ! D24 D(11,3,13,16) -169.8681 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D26 D(8,7,9,20) 151.7258 -DE/DX = 0.0 ! ! D27 D(19,7,9,10) -151.7262 -DE/DX = 0.0 ! ! D28 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D29 D(8,7,19,21) 25.4566 -DE/DX = 0.0 ! ! D30 D(8,7,19,23) -153.9647 -DE/DX = 0.0 ! ! D31 D(9,7,19,21) 179.1008 -DE/DX = 0.0 ! ! D32 D(9,7,19,23) -0.3206 -DE/DX = 0.0 ! ! D33 D(7,9,20,22) -179.1006 -DE/DX = 0.0 ! ! D34 D(7,9,20,23) 0.3208 -DE/DX = 0.0 ! ! D35 D(10,9,20,22) -25.4564 -DE/DX = 0.0 ! ! D36 D(10,9,20,23) 153.965 -DE/DX = 0.0 ! ! D37 D(3,13,16,2) -0.0012 -DE/DX = 0.0 ! ! D38 D(3,13,16,17) 123.8288 -DE/DX = 0.0 ! ! D39 D(3,13,16,18) -119.8094 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) -123.8315 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -0.0015 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3604 -DE/DX = 0.0 ! ! D43 D(15,13,16,2) 119.8066 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3633 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -0.0015 -DE/DX = 0.0 ! ! D46 D(7,19,23,20) 0.5215 -DE/DX = 0.0 ! ! D47 D(21,19,23,20) -179.0206 -DE/DX = 0.0 ! ! D48 D(9,20,23,19) -0.5216 -DE/DX = 0.0 ! ! D49 D(22,20,23,19) 179.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|18-Feb-2011|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required|| 0,1|C,0.0009085197,0.0179557422,-0.0112858728|C,0.0070331485,-0.019757 8352,1.38123703|C,2.3930299743,-0.0204198859,0.0868554721|C,1.22906255 49,0.0176138807,-0.6775489225|H,-0.9363114879,-0.1126518531,-0.5733553 344|H,1.2688457756,-0.1132661213,-1.7696337812|C,0.8563298325,-1.99863 35287,1.5783796542|H,0.7090348799,-1.9255587544,2.6588536595|C,2.09437 71746,-1.9989732732,0.90675436|H,3.0804554887,-1.9262058175,1.37238756 12|H,3.3657320757,-0.2004016715,-0.399607318|H,-0.9311934653,-0.199209 4943,1.9314338751|C,2.4345285468,0.659941552,1.4123928935|H,3.22196574 46,0.1921839403,2.0612170607|H,2.7578312659,1.7241121887,1.235927324|C 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A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. 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 Fri Feb 18 12:40:10 2011.