Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38156/Gau-21180.inp -scrdir=/home/scan-user-1/run/38156/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21181. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5146849.cx1/rwf ---------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq ram1 geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------ endo_da_ts_berny_5_freeze_coords_part2_force_constants ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 6 B11 5 A10 4 D9 0 H 1 B12 6 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 O 4 B14 3 A13 2 D12 0 C 15 B15 4 A14 3 D13 0 C 15 B16 4 A15 3 D14 0 C 16 B17 15 A16 4 D15 0 O 16 B18 15 A17 4 D16 0 C 18 B19 16 A18 15 D17 0 O 17 B20 15 A19 4 D18 0 H 18 B21 16 A20 15 D19 0 H 20 B22 18 A21 16 D20 0 Variables: B1 1.52248 B2 1.48945 B3 1.37994 B4 1.41038 B5 1.37992 B6 1.1225 B7 1.12249 B8 1.1025 B9 1.10083 B10 1.10083 B11 1.10251 B12 1.12649 B13 1.12651 B14 3.28212 B15 1.40933 B16 1.40933 B17 1.49074 B18 1.22015 B19 1.39446 B20 1.22014 B21 1.09216 B22 1.09219 A1 113.82945 A2 120.75551 A3 118.46748 A4 118.4645 A5 110.21433 A6 109.93747 A7 116.08072 A8 121.09634 A9 119.63083 A10 120.31027 A11 107.20483 A12 109.01107 A13 97.63444 A14 81.60507 A15 60.43726 A16 108.84242 A17 116.33249 A18 107.23842 A19 116.3321 A20 120.88394 A21 127.38899 D1 -29.64493 D2 30.97118 D3 0.00289 D4 153.68183 D5 124.20286 D6 169.41454 D7 -159.34907 D8 169.83515 D9 168.88631 D10 -90.99417 D11 -119.60259 D12 110.96419 D13 -87.92537 D14 28.1589 D15 54.91311 D16 -125.8525 D17 0.14746 D18 112.0403 D19 158.01391 D20 155.99403 The following ModRedundant input section has been read: B 3 20 D B 6 18 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4895 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1225 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1265 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.7405 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.6335 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4894 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.1265 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.7403 calculate D2E/DX2 analytically ! ! R11 R(2,23) 2.6329 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.3799 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.1025 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.8444 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.2 calculate D2E/DX2 analytically ! ! R16 R(3,23) 2.3821 calculate D2E/DX2 analytically ! ! R17 R(4,5) 1.4104 calculate D2E/DX2 analytically ! ! R18 R(4,10) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.7004 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3799 calculate D2E/DX2 analytically ! ! R21 R(5,11) 1.1008 calculate D2E/DX2 analytically ! ! R22 R(5,18) 2.7004 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.8449 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.2 calculate D2E/DX2 analytically ! ! R26 R(6,22) 2.3822 calculate D2E/DX2 analytically ! ! R27 R(7,18) 2.7219 calculate D2E/DX2 analytically ! ! R28 R(8,20) 2.7218 calculate D2E/DX2 analytically ! ! R29 R(9,20) 2.5908 calculate D2E/DX2 analytically ! ! R30 R(12,18) 2.5906 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4093 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.4093 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4907 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.2201 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.4907 calculate D2E/DX2 analytically ! ! R36 R(17,21) 1.2201 calculate D2E/DX2 analytically ! ! R37 R(18,20) 1.3945 calculate D2E/DX2 analytically ! ! R38 R(18,22) 1.0922 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.822 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9408 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.0121 calculate D2E/DX2 analytically ! ! A4 A(2,1,18) 88.6671 calculate D2E/DX2 analytically ! ! A5 A(2,1,22) 103.1604 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.2143 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 107.2048 calculate D2E/DX2 analytically ! ! A8 A(7,1,13) 106.3333 calculate D2E/DX2 analytically ! ! A9 A(7,1,22) 55.2231 calculate D2E/DX2 analytically ! ! A10 A(13,1,18) 158.7264 calculate D2E/DX2 analytically ! ! A11 A(13,1,22) 147.2204 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 113.8295 calculate D2E/DX2 analytically ! ! A13 A(1,2,8) 109.9375 calculate D2E/DX2 analytically ! ! A14 A(1,2,14) 109.0111 calculate D2E/DX2 analytically ! ! A15 A(1,2,20) 88.6559 calculate D2E/DX2 analytically ! ! A16 A(1,2,23) 103.1433 calculate D2E/DX2 analytically ! ! A17 A(3,2,8) 110.2136 calculate D2E/DX2 analytically ! ! A18 A(3,2,14) 107.2006 calculate D2E/DX2 analytically ! ! A19 A(8,2,14) 106.3349 calculate D2E/DX2 analytically ! ! A20 A(8,2,23) 55.2229 calculate D2E/DX2 analytically ! ! A21 A(14,2,20) 158.7352 calculate D2E/DX2 analytically ! ! A22 A(14,2,23) 147.2372 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 120.7555 calculate D2E/DX2 analytically ! ! A24 A(2,3,9) 116.0807 calculate D2E/DX2 analytically ! ! A25 A(2,3,17) 124.9712 calculate D2E/DX2 analytically ! ! A26 A(4,3,9) 120.3128 calculate D2E/DX2 analytically ! ! A27 A(4,3,17) 76.7402 calculate D2E/DX2 analytically ! ! A28 A(4,3,23) 122.2238 calculate D2E/DX2 analytically ! ! A29 A(9,3,17) 85.6647 calculate D2E/DX2 analytically ! ! A30 A(9,3,23) 81.0701 calculate D2E/DX2 analytically ! ! A31 A(17,3,23) 50.1771 calculate D2E/DX2 analytically ! ! A32 A(3,4,5) 118.4675 calculate D2E/DX2 analytically ! ! A33 A(3,4,10) 121.0963 calculate D2E/DX2 analytically ! ! A34 A(5,4,10) 119.6302 calculate D2E/DX2 analytically ! ! A35 A(5,4,20) 89.8281 calculate D2E/DX2 analytically ! ! A36 A(10,4,20) 117.2215 calculate D2E/DX2 analytically ! ! A37 A(4,5,6) 118.4645 calculate D2E/DX2 analytically ! ! A38 A(4,5,11) 119.6308 calculate D2E/DX2 analytically ! ! A39 A(4,5,18) 89.8341 calculate D2E/DX2 analytically ! ! A40 A(6,5,11) 121.0982 calculate D2E/DX2 analytically ! ! A41 A(11,5,18) 117.2117 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 120.762 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 116.0773 calculate D2E/DX2 analytically ! ! A44 A(1,6,16) 124.9727 calculate D2E/DX2 analytically ! ! A45 A(5,6,12) 120.3103 calculate D2E/DX2 analytically ! ! A46 A(5,6,16) 76.7333 calculate D2E/DX2 analytically ! ! A47 A(5,6,22) 122.2219 calculate D2E/DX2 analytically ! ! A48 A(12,6,16) 85.6679 calculate D2E/DX2 analytically ! ! A49 A(12,6,22) 81.051 calculate D2E/DX2 analytically ! ! A50 A(16,6,22) 50.1697 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 107.8378 calculate D2E/DX2 analytically ! ! A52 A(6,16,15) 118.3057 calculate D2E/DX2 analytically ! ! A53 A(6,16,19) 105.3336 calculate D2E/DX2 analytically ! ! A54 A(15,16,18) 108.8424 calculate D2E/DX2 analytically ! ! A55 A(15,16,19) 116.3325 calculate D2E/DX2 analytically ! ! A56 A(18,16,19) 134.819 calculate D2E/DX2 analytically ! ! A57 A(3,17,15) 118.3182 calculate D2E/DX2 analytically ! ! A58 A(3,17,21) 105.3171 calculate D2E/DX2 analytically ! ! A59 A(15,17,20) 108.843 calculate D2E/DX2 analytically ! ! A60 A(15,17,21) 116.3321 calculate D2E/DX2 analytically ! ! A61 A(20,17,21) 134.8187 calculate D2E/DX2 analytically ! ! A62 A(1,18,5) 54.5835 calculate D2E/DX2 analytically ! ! A63 A(1,18,12) 48.8487 calculate D2E/DX2 analytically ! ! A64 A(1,18,16) 131.7132 calculate D2E/DX2 analytically ! ! A65 A(1,18,20) 91.323 calculate D2E/DX2 analytically ! ! A66 A(5,18,7) 77.133 calculate D2E/DX2 analytically ! ! A67 A(5,18,12) 48.077 calculate D2E/DX2 analytically ! ! A68 A(5,18,16) 80.5715 calculate D2E/DX2 analytically ! ! A69 A(5,18,20) 90.1651 calculate D2E/DX2 analytically ! ! A70 A(5,18,22) 116.1485 calculate D2E/DX2 analytically ! ! A71 A(6,18,7) 50.5197 calculate D2E/DX2 analytically ! ! A72 A(6,18,20) 107.6008 calculate D2E/DX2 analytically ! ! A73 A(7,18,12) 55.853 calculate D2E/DX2 analytically ! ! A74 A(7,18,16) 145.0583 calculate D2E/DX2 analytically ! ! A75 A(7,18,20) 99.4292 calculate D2E/DX2 analytically ! ! A76 A(7,18,22) 50.5422 calculate D2E/DX2 analytically ! ! A77 A(12,18,16) 89.2706 calculate D2E/DX2 analytically ! ! A78 A(12,18,20) 132.5408 calculate D2E/DX2 analytically ! ! A79 A(12,18,22) 71.1265 calculate D2E/DX2 analytically ! ! A80 A(16,18,20) 107.2384 calculate D2E/DX2 analytically ! ! A81 A(16,18,22) 120.8839 calculate D2E/DX2 analytically ! ! A82 A(20,18,22) 127.383 calculate D2E/DX2 analytically ! ! A83 A(2,20,4) 54.5846 calculate D2E/DX2 analytically ! ! A84 A(2,20,9) 48.8499 calculate D2E/DX2 analytically ! ! A85 A(2,20,17) 131.6943 calculate D2E/DX2 analytically ! ! A86 A(2,20,18) 91.354 calculate D2E/DX2 analytically ! ! A87 A(3,20,8) 50.5203 calculate D2E/DX2 analytically ! ! A88 A(3,20,18) 107.625 calculate D2E/DX2 analytically ! ! A89 A(4,20,8) 77.1339 calculate D2E/DX2 analytically ! ! A90 A(4,20,9) 48.0763 calculate D2E/DX2 analytically ! ! A91 A(4,20,17) 80.5619 calculate D2E/DX2 analytically ! ! A92 A(4,20,18) 90.1727 calculate D2E/DX2 analytically ! ! A93 A(4,20,23) 116.1423 calculate D2E/DX2 analytically ! ! A94 A(8,20,9) 55.8512 calculate D2E/DX2 analytically ! ! A95 A(8,20,17) 145.0253 calculate D2E/DX2 analytically ! ! A96 A(8,20,18) 99.4674 calculate D2E/DX2 analytically ! ! A97 A(8,20,23) 50.5198 calculate D2E/DX2 analytically ! ! A98 A(9,20,17) 89.2404 calculate D2E/DX2 analytically ! ! A99 A(9,20,18) 132.5616 calculate D2E/DX2 analytically ! ! A100 A(9,20,23) 71.1278 calculate D2E/DX2 analytically ! ! A101 A(17,20,18) 107.2378 calculate D2E/DX2 analytically ! ! A102 A(17,20,23) 120.8813 calculate D2E/DX2 analytically ! ! A103 A(18,20,23) 127.389 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0078 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.2029 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.6026 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) 48.3196 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,23) 66.7757 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,3) -124.1852 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,8) 0.0098 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) 116.2044 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,20) -75.8734 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,23) -57.4173 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,3) 119.6196 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,8) -116.1854 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,14) 0.0092 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,20) 167.9314 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,23) -173.6125 calculate D2E/DX2 analytically ! ! D16 D(18,1,2,3) -48.3054 calculate D2E/DX2 analytically ! ! D17 D(18,1,2,8) 75.8897 calculate D2E/DX2 analytically ! ! D18 D(18,1,2,14) -167.9158 calculate D2E/DX2 analytically ! ! D19 D(18,1,2,20) 0.0064 calculate D2E/DX2 analytically ! ! D20 D(18,1,2,23) 18.4625 calculate D2E/DX2 analytically ! ! D21 D(22,1,2,3) -66.753 calculate D2E/DX2 analytically ! ! D22 D(22,1,2,8) 57.442 calculate D2E/DX2 analytically ! ! D23 D(22,1,2,14) 173.6366 calculate D2E/DX2 analytically ! ! D24 D(22,1,2,20) -18.4412 calculate D2E/DX2 analytically ! ! D25 D(22,1,2,23) 0.0149 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,5) 29.6363 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,12) -169.4222 calculate D2E/DX2 analytically ! ! D28 D(2,1,6,16) -65.5529 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,5) 153.6818 calculate D2E/DX2 analytically ! ! D30 D(7,1,6,12) -45.3767 calculate D2E/DX2 analytically ! ! D31 D(7,1,6,16) 58.4926 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,5) -90.9942 calculate D2E/DX2 analytically ! ! D33 D(13,1,6,12) 69.9473 calculate D2E/DX2 analytically ! ! D34 D(13,1,6,16) 173.8166 calculate D2E/DX2 analytically ! ! D35 D(2,1,18,5) 89.249 calculate D2E/DX2 analytically ! ! D36 D(2,1,18,12) 151.3872 calculate D2E/DX2 analytically ! ! D37 D(2,1,18,16) 114.6758 calculate D2E/DX2 analytically ! ! D38 D(2,1,18,20) -0.0127 calculate D2E/DX2 analytically ! ! D39 D(13,1,18,5) -57.7182 calculate D2E/DX2 analytically ! ! D40 D(13,1,18,12) 4.42 calculate D2E/DX2 analytically ! ! D41 D(13,1,18,16) -32.2914 calculate D2E/DX2 analytically ! ! D42 D(13,1,18,20) -146.9799 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,4) -29.6449 calculate D2E/DX2 analytically ! ! D44 D(1,2,3,9) 169.4145 calculate D2E/DX2 analytically ! ! D45 D(1,2,3,17) 65.5479 calculate D2E/DX2 analytically ! ! D46 D(8,2,3,4) -153.691 calculate D2E/DX2 analytically ! ! D47 D(8,2,3,9) 45.3685 calculate D2E/DX2 analytically ! ! D48 D(8,2,3,17) -58.4981 calculate D2E/DX2 analytically ! ! D49 D(14,2,3,4) 90.9859 calculate D2E/DX2 analytically ! ! D50 D(14,2,3,9) -69.9546 calculate D2E/DX2 analytically ! ! D51 D(14,2,3,17) -173.8213 calculate D2E/DX2 analytically ! ! D52 D(1,2,20,4) -89.2617 calculate D2E/DX2 analytically ! ! D53 D(1,2,20,9) -151.3979 calculate D2E/DX2 analytically ! ! D54 D(1,2,20,17) -114.7227 calculate D2E/DX2 analytically ! ! D55 D(1,2,20,18) -0.0127 calculate D2E/DX2 analytically ! ! D56 D(14,2,20,4) 57.6823 calculate D2E/DX2 analytically ! ! D57 D(14,2,20,9) -4.4539 calculate D2E/DX2 analytically ! ! D58 D(14,2,20,17) 32.2213 calculate D2E/DX2 analytically ! ! D59 D(14,2,20,18) 146.9313 calculate D2E/DX2 analytically ! ! D60 D(2,3,4,5) 30.9712 calculate D2E/DX2 analytically ! ! D61 D(2,3,4,10) -159.3491 calculate D2E/DX2 analytically ! ! D62 D(9,3,4,5) -168.8904 calculate D2E/DX2 analytically ! ! D63 D(9,3,4,10) 0.7894 calculate D2E/DX2 analytically ! ! D64 D(17,3,4,5) -92.0542 calculate D2E/DX2 analytically ! ! D65 D(17,3,4,10) 77.6256 calculate D2E/DX2 analytically ! ! D66 D(23,3,4,5) -69.9174 calculate D2E/DX2 analytically ! ! D67 D(23,3,4,10) 99.7623 calculate D2E/DX2 analytically ! ! D68 D(2,3,17,15) -85.2238 calculate D2E/DX2 analytically ! ! D69 D(2,3,17,21) 142.7078 calculate D2E/DX2 analytically ! ! D70 D(4,3,17,15) 33.2216 calculate D2E/DX2 analytically ! ! D71 D(4,3,17,21) -98.8469 calculate D2E/DX2 analytically ! ! D72 D(9,3,17,15) 155.7623 calculate D2E/DX2 analytically ! ! D73 D(9,3,17,21) 23.6938 calculate D2E/DX2 analytically ! ! D74 D(23,3,17,15) -122.2553 calculate D2E/DX2 analytically ! ! D75 D(23,3,17,21) 105.6763 calculate D2E/DX2 analytically ! ! D76 D(20,3,23,2) 114.6747 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,6) 0.0029 calculate D2E/DX2 analytically ! ! D78 D(3,4,5,11) 169.8352 calculate D2E/DX2 analytically ! ! D79 D(3,4,5,18) 48.2052 calculate D2E/DX2 analytically ! ! D80 D(10,4,5,6) -169.8321 calculate D2E/DX2 analytically ! ! D81 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D82 D(10,4,5,18) -121.6297 calculate D2E/DX2 analytically ! ! D83 D(20,4,5,6) -48.1946 calculate D2E/DX2 analytically ! ! D84 D(20,4,5,11) 121.6377 calculate D2E/DX2 analytically ! ! D85 D(20,4,5,18) 0.0078 calculate D2E/DX2 analytically ! ! D86 D(5,4,20,2) 91.5235 calculate D2E/DX2 analytically ! ! D87 D(5,4,20,8) 99.6585 calculate D2E/DX2 analytically ! ! D88 D(5,4,20,9) 154.9934 calculate D2E/DX2 analytically ! ! D89 D(5,4,20,17) -107.4669 calculate D2E/DX2 analytically ! ! D90 D(5,4,20,18) -0.015 calculate D2E/DX2 analytically ! ! D91 D(5,4,20,23) 132.6648 calculate D2E/DX2 analytically ! ! D92 D(10,4,20,2) -144.8045 calculate D2E/DX2 analytically ! ! D93 D(10,4,20,8) -136.6696 calculate D2E/DX2 analytically ! ! D94 D(10,4,20,9) -81.3347 calculate D2E/DX2 analytically ! ! D95 D(10,4,20,17) 16.205 calculate D2E/DX2 analytically ! ! D96 D(10,4,20,18) 123.6569 calculate D2E/DX2 analytically ! ! D97 D(10,4,20,23) -103.6632 calculate D2E/DX2 analytically ! ! D98 D(4,5,6,1) -30.9743 calculate D2E/DX2 analytically ! ! D99 D(4,5,6,12) 168.8863 calculate D2E/DX2 analytically ! ! D100 D(4,5,6,16) 92.0497 calculate D2E/DX2 analytically ! ! D101 D(4,5,6,22) 69.9427 calculate D2E/DX2 analytically ! ! D102 D(11,5,6,1) 159.3489 calculate D2E/DX2 analytically ! ! D103 D(11,5,6,12) -0.7906 calculate D2E/DX2 analytically ! ! D104 D(11,5,6,16) -77.6271 calculate D2E/DX2 analytically ! ! D105 D(11,5,6,22) -99.7342 calculate D2E/DX2 analytically ! ! D106 D(4,5,18,1) -91.5211 calculate D2E/DX2 analytically ! ! D107 D(4,5,18,7) -99.6512 calculate D2E/DX2 analytically ! ! D108 D(4,5,18,12) -154.9896 calculate D2E/DX2 analytically ! ! D109 D(4,5,18,16) 107.4383 calculate D2E/DX2 analytically ! ! D110 D(4,5,18,20) -0.015 calculate D2E/DX2 analytically ! ! D111 D(4,5,18,22) -132.6854 calculate D2E/DX2 analytically ! ! D112 D(11,5,18,1) 144.8059 calculate D2E/DX2 analytically ! ! D113 D(11,5,18,7) 136.6757 calculate D2E/DX2 analytically ! ! D114 D(11,5,18,12) 81.3373 calculate D2E/DX2 analytically ! ! D115 D(11,5,18,16) -16.2347 calculate D2E/DX2 analytically ! ! D116 D(11,5,18,20) -123.6881 calculate D2E/DX2 analytically ! ! D117 D(11,5,18,22) 103.6416 calculate D2E/DX2 analytically ! ! D118 D(1,6,16,15) 85.1986 calculate D2E/DX2 analytically ! ! D119 D(1,6,16,19) -142.7271 calculate D2E/DX2 analytically ! ! D120 D(5,6,16,15) -33.2504 calculate D2E/DX2 analytically ! ! D121 D(5,6,16,19) 98.824 calculate D2E/DX2 analytically ! ! D122 D(12,6,16,15) -155.7889 calculate D2E/DX2 analytically ! ! D123 D(12,6,16,19) -23.7145 calculate D2E/DX2 analytically ! ! D124 D(22,6,16,15) 122.2565 calculate D2E/DX2 analytically ! ! D125 D(22,6,16,19) -105.6691 calculate D2E/DX2 analytically ! ! D126 D(18,6,22,1) -114.6632 calculate D2E/DX2 analytically ! ! D127 D(17,15,16,6) -54.0142 calculate D2E/DX2 analytically ! ! D128 D(17,15,16,18) -0.2394 calculate D2E/DX2 analytically ! ! D129 D(17,15,16,19) 178.995 calculate D2E/DX2 analytically ! ! D130 D(16,15,17,3) 54.0329 calculate D2E/DX2 analytically ! ! D131 D(16,15,17,20) 0.2395 calculate D2E/DX2 analytically ! ! D132 D(16,15,17,21) -178.9893 calculate D2E/DX2 analytically ! ! D133 D(15,16,18,1) -107.8496 calculate D2E/DX2 analytically ! ! D134 D(15,16,18,5) -87.0744 calculate D2E/DX2 analytically ! ! D135 D(15,16,18,7) -137.8908 calculate D2E/DX2 analytically ! ! D136 D(15,16,18,12) -134.6031 calculate D2E/DX2 analytically ! ! D137 D(15,16,18,20) 0.1475 calculate D2E/DX2 analytically ! ! D138 D(15,16,18,22) 158.0139 calculate D2E/DX2 analytically ! ! D139 D(19,16,18,1) 73.1178 calculate D2E/DX2 analytically ! ! D140 D(19,16,18,5) 93.8929 calculate D2E/DX2 analytically ! ! D141 D(19,16,18,7) 43.0765 calculate D2E/DX2 analytically ! ! D142 D(19,16,18,12) 46.3643 calculate D2E/DX2 analytically ! ! D143 D(19,16,18,20) -178.8852 calculate D2E/DX2 analytically ! ! D144 D(19,16,18,22) -21.0187 calculate D2E/DX2 analytically ! ! D145 D(15,17,20,2) 107.8826 calculate D2E/DX2 analytically ! ! D146 D(15,17,20,4) 87.0792 calculate D2E/DX2 analytically ! ! D147 D(15,17,20,8) 137.924 calculate D2E/DX2 analytically ! ! D148 D(15,17,20,9) 134.6123 calculate D2E/DX2 analytically ! ! D149 D(15,17,20,18) -0.1478 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,23) -158.0222 calculate D2E/DX2 analytically ! ! D151 D(21,17,20,2) -73.0919 calculate D2E/DX2 analytically ! ! D152 D(21,17,20,4) -93.8952 calculate D2E/DX2 analytically ! ! D153 D(21,17,20,8) -43.0504 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,9) -46.3621 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,18) 178.8777 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,23) 21.0033 calculate D2E/DX2 analytically ! ! D157 D(1,18,20,2) 0.007 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,3) 29.041 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,4) 54.585 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,8) -22.3976 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,9) 29.3218 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,17) 134.7531 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,23) -69.2531 calculate D2E/DX2 analytically ! ! D164 D(5,18,20,2) -54.5702 calculate D2E/DX2 analytically ! ! D165 D(5,18,20,3) -25.5362 calculate D2E/DX2 analytically ! ! D166 D(5,18,20,4) 0.0079 calculate D2E/DX2 analytically ! ! D167 D(5,18,20,8) -76.9748 calculate D2E/DX2 analytically ! ! D168 D(5,18,20,9) -25.2554 calculate D2E/DX2 analytically ! ! D169 D(5,18,20,17) 80.1759 calculate D2E/DX2 analytically ! ! D170 D(5,18,20,23) -123.8303 calculate D2E/DX2 analytically ! ! D171 D(6,18,20,2) -29.0169 calculate D2E/DX2 analytically ! ! D172 D(6,18,20,3) 0.0171 calculate D2E/DX2 analytically ! ! D173 D(6,18,20,4) 25.5611 calculate D2E/DX2 analytically ! ! D174 D(6,18,20,8) -51.4215 calculate D2E/DX2 analytically ! ! D175 D(6,18,20,9) 0.2978 calculate D2E/DX2 analytically ! ! D176 D(6,18,20,17) 105.7292 calculate D2E/DX2 analytically ! ! D177 D(6,18,20,23) -98.277 calculate D2E/DX2 analytically ! ! D178 D(7,18,20,2) 22.4116 calculate D2E/DX2 analytically ! ! D179 D(7,18,20,3) 51.4456 calculate D2E/DX2 analytically ! ! D180 D(7,18,20,4) 76.9896 calculate D2E/DX2 analytically ! ! D181 D(7,18,20,8) 0.007 calculate D2E/DX2 analytically ! ! D182 D(7,18,20,9) 51.7263 calculate D2E/DX2 analytically ! ! D183 D(7,18,20,17) 157.1576 calculate D2E/DX2 analytically ! ! D184 D(7,18,20,23) -46.8485 calculate D2E/DX2 analytically ! ! D185 D(12,18,20,2) -29.2813 calculate D2E/DX2 analytically ! ! D186 D(12,18,20,3) -0.2474 calculate D2E/DX2 analytically ! ! D187 D(12,18,20,4) 25.2967 calculate D2E/DX2 analytically ! ! D188 D(12,18,20,8) -51.6859 calculate D2E/DX2 analytically ! ! D189 D(12,18,20,9) 0.0334 calculate D2E/DX2 analytically ! ! D190 D(12,18,20,17) 105.4647 calculate D2E/DX2 analytically ! ! D191 D(12,18,20,23) -98.5415 calculate D2E/DX2 analytically ! ! D192 D(16,18,20,2) -134.7458 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,3) -105.7119 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,4) -80.1678 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,8) -157.1504 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,9) -105.4311 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,17) 0.0002 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,23) 155.994 calculate D2E/DX2 analytically ! ! D199 D(22,18,20,2) 69.2663 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,3) 98.3003 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,4) 123.8443 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,8) 46.8617 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,9) 98.581 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,17) -155.9877 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,23) 0.0062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 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 1.522481 3 6 0 1.362477 0.000000 2.124241 4 6 0 2.424383 -0.586555 1.466561 5 6 0 2.424421 -0.586683 0.056182 6 6 0 1.362568 -0.000187 -0.601589 7 1 0 -0.592884 0.872888 -0.382828 8 1 0 -0.593042 0.872798 1.905243 9 1 0 1.412594 0.181909 3.210477 10 1 0 3.330480 -0.894044 2.010863 11 1 0 3.330541 -0.894272 -0.488027 12 1 0 1.412775 0.181593 -1.687851 13 1 0 -0.526384 -0.925866 -0.366975 14 1 0 -0.526247 -0.925969 1.889441 15 8 0 4.072907 2.162577 0.761589 16 6 0 3.244236 2.121708 -0.377636 17 6 0 3.243595 2.121754 1.900360 18 6 0 1.822367 2.045765 0.063745 19 8 0 3.807806 2.168642 -1.458812 20 6 0 1.821977 2.045790 1.458204 21 8 0 3.806561 2.168843 2.981843 22 1 0 1.012118 2.356107 -0.599583 23 1 0 1.011369 2.356051 2.121175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522481 0.000000 3 C 2.523637 1.489449 0.000000 4 C 2.893524 2.494957 1.379941 0.000000 5 C 2.495030 2.893449 2.397664 1.410379 0.000000 6 C 1.489463 2.523541 2.725830 2.397608 1.379918 7 H 1.122498 2.177991 3.297084 3.828070 3.380416 8 H 2.177941 1.122490 2.152624 3.380386 3.828081 9 H 3.512218 2.208584 1.102502 2.157661 3.400604 10 H 3.991864 3.482805 2.164533 1.100829 2.176280 11 H 3.482872 3.991787 3.390714 2.176287 1.100830 12 H 2.208563 3.512141 3.816746 3.400546 2.157620 13 H 1.126489 2.168951 3.260549 3.490560 3.000226 14 H 2.168949 1.126505 2.116560 3.000041 3.490329 15 O 4.673898 4.673785 3.725586 3.282124 3.282306 16 C 3.894781 4.317077 3.781806 3.377560 2.862809 17 C 4.316725 3.894296 2.844393 2.862557 3.377525 18 C 2.740481 3.103882 2.939778 3.042930 2.700427 19 O 4.618498 5.300047 4.849836 4.250033 3.435226 20 C 3.103420 2.740253 2.200000 2.700408 3.042782 21 O 5.299544 4.617740 3.378299 3.434925 4.250027 22 H 2.633462 3.328479 3.618454 3.862991 3.329360 23 H 3.327646 2.632922 2.382071 3.329274 3.862719 6 7 8 9 10 6 C 0.000000 7 H 2.152651 0.000000 8 H 3.297077 2.288071 0.000000 9 H 3.816741 4.172677 2.490690 0.000000 10 H 3.390659 4.923880 4.304290 2.505002 0.000000 11 H 2.164533 4.304322 4.923899 4.302978 2.498890 12 H 1.102511 2.490712 4.172696 4.898328 4.302914 13 H 2.116616 1.800052 2.898726 4.217222 4.531062 14 H 3.260356 2.898884 1.800077 2.594539 3.858770 15 O 3.725820 4.974193 4.974188 4.122786 3.384496 16 C 2.844867 4.035229 4.636380 4.471274 3.848003 17 C 3.781619 4.635859 4.034811 2.971864 3.019073 18 C 2.200000 2.721857 3.255943 3.680190 3.835120 19 O 3.379029 4.711984 5.688896 5.611275 4.652584 20 C 2.939358 3.255250 2.721777 2.590773 3.350169 21 O 4.849616 5.688201 4.711189 3.119496 3.248189 22 H 2.382212 2.196122 3.324289 4.405006 4.769980 23 H 3.617823 3.323166 2.195632 2.464641 3.994191 11 12 13 14 15 11 H 0.000000 12 H 2.504973 0.000000 13 H 3.858953 2.594516 0.000000 14 H 4.530802 4.217050 2.256415 0.000000 15 O 3.384814 4.123148 5.653814 5.653616 0.000000 16 C 3.019233 2.972366 4.848236 5.352057 1.409326 17 C 3.848164 4.471173 5.351779 4.847726 1.409334 18 C 3.350053 2.590558 3.812183 4.204801 2.359144 19 O 3.248330 3.120416 5.436293 6.290582 2.236179 20 C 3.835041 3.679720 4.204380 3.812017 2.359151 21 O 4.652877 5.611186 6.290168 5.435478 2.236181 22 H 3.994057 2.464419 3.632139 4.397025 3.355394 23 H 4.769811 4.404324 4.396198 3.631752 3.355431 16 17 18 19 20 16 C 0.000000 17 C 2.277997 0.000000 18 C 1.490737 2.323536 0.000000 19 O 1.220145 3.406548 2.505044 0.000000 20 C 2.323552 1.490728 1.394459 3.530948 0.000000 21 O 3.406543 1.220145 3.530930 4.440656 2.505033 22 H 2.255339 3.359185 1.092163 2.930749 2.233082 23 H 3.359267 2.255325 2.233162 4.546591 1.092190 21 22 23 21 O 0.000000 22 H 4.546492 0.000000 23 H 2.930682 2.720758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403986 -0.761414 -0.504757 2 6 0 -2.404094 0.761067 -0.504519 3 6 0 -1.316161 1.362777 0.315728 4 6 0 -0.821233 0.704958 1.423229 5 6 0 -0.821179 -0.705421 1.423133 6 6 0 -1.316007 -1.363053 0.315505 7 1 0 -2.351952 -1.144073 -1.558734 8 1 0 -2.352295 1.143998 -1.558399 9 1 0 -1.166717 2.449041 0.200807 10 1 0 -0.282824 1.249175 2.214284 11 1 0 -0.282734 -1.249715 2.214111 12 1 0 -1.166414 -2.449286 0.200402 13 1 0 -3.381624 -1.128524 -0.082345 14 1 0 -3.381737 1.127891 -0.081827 15 8 0 2.150070 0.000387 0.220200 16 6 0 1.463833 -1.138815 -0.246168 17 6 0 1.463187 1.139182 -0.246234 18 6 0 0.282684 -0.697393 -1.041360 19 8 0 1.942188 -2.220004 0.055429 20 6 0 0.282289 0.697066 -1.041397 21 8 0 1.940999 2.220652 0.055215 22 1 0 -0.177463 -1.360639 -1.777017 23 1 0 -0.178288 1.360119 -1.776998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582274 0.8609846 0.6516612 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8804746583 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.523881043346E-01 A.U. after 16 cycles Convg = 0.6611D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.72D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=6.90D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=3.50D-04 LinEq1: Iter= 5 NonCon= 39 RMS=5.31D-06 Max=6.71D-05 LinEq1: Iter= 6 NonCon= 7 RMS=1.18D-06 Max=1.90D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.33D-07 Max=3.10D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55514 -1.45834 -1.44324 -1.36894 -1.23472 Alpha occ. eigenvalues -- -1.19130 -1.18540 -0.97059 -0.89564 -0.86704 Alpha occ. eigenvalues -- -0.83318 -0.81399 -0.68210 -0.66110 -0.64647 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58856 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52257 Alpha occ. eigenvalues -- -0.47832 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37133 -0.34394 Alpha virt. eigenvalues -- -0.03720 -0.01907 0.03060 0.05418 0.06700 Alpha virt. eigenvalues -- 0.06767 0.09044 0.10408 0.11489 0.11689 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14087 Alpha virt. eigenvalues -- 0.14371 0.14588 0.15078 0.15319 0.15493 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17803 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138267 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149967 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.099748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.911493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861430 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847826 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861459 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900390 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900399 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258238 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678384 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678391 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198807 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.261956 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.198819 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.822570 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.822560 Mulliken atomic charges: 1 1 C -0.138267 2 C -0.138277 3 C -0.099766 4 C -0.149965 5 C -0.149967 6 C -0.099748 7 H 0.088507 8 H 0.088501 9 H 0.138570 10 H 0.152174 11 H 0.152179 12 H 0.138541 13 H 0.099610 14 H 0.099601 15 O -0.258238 16 C 0.321616 17 C 0.321609 18 C -0.198807 19 O -0.261956 20 C -0.198819 21 O -0.261969 22 H 0.177430 23 H 0.177440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049851 2 C 0.049826 3 C 0.038805 4 C 0.002209 5 C 0.002212 6 C 0.038793 15 O -0.258238 16 C 0.321616 17 C 0.321609 18 C -0.021377 19 O -0.261956 20 C -0.021379 21 O -0.261969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138267 2 C -0.138277 3 C -0.099766 4 C -0.149965 5 C -0.149967 6 C -0.099748 7 H 0.088507 8 H 0.088501 9 H 0.138570 10 H 0.152174 11 H 0.152179 12 H 0.138541 13 H 0.099610 14 H 0.099601 15 O -0.258238 16 C 0.321616 17 C 0.321609 18 C -0.198807 19 O -0.261956 20 C -0.198819 21 O -0.261969 22 H 0.177430 23 H 0.177440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049851 2 C 0.049826 3 C 0.038805 4 C 0.002209 5 C 0.002212 6 C 0.038793 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.258238 16 C 0.321616 17 C 0.321609 18 C -0.021377 19 O -0.261956 20 C -0.021379 21 O -0.261969 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6436 Y= -0.0012 Z= -2.0378 Tot= 6.0002 N-N= 4.688804746583D+02 E-N=-8.398990252210D+02 KE=-4.712781302098D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.472 -0.014 116.972 4.328 0.001 70.701 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015741 0.000002297 0.000026332 2 6 -0.000024304 -0.000009831 -0.000013179 3 6 -0.002341518 -0.010512153 0.003388299 4 6 -0.000004480 -0.000010120 0.000021584 5 6 -0.000000408 -0.000009479 0.000003817 6 6 -0.002365946 -0.010494656 -0.003442913 7 1 -0.000006027 -0.000009225 0.000000987 8 1 -0.000013881 -0.000007828 0.000004985 9 1 -0.000000573 0.000003142 -0.000000758 10 1 0.000001359 -0.000000259 -0.000000988 11 1 -0.000000372 -0.000000428 0.000001358 12 1 -0.000002741 -0.000002911 0.000000137 13 1 0.000000823 -0.000000987 -0.000002526 14 1 -0.000000770 0.000005994 -0.000000598 15 8 -0.000000496 -0.000000361 0.000001739 16 6 -0.000002321 -0.000005711 -0.000001596 17 6 0.000004653 0.000013611 0.000000427 18 6 0.002360035 0.010513953 0.003420635 19 8 -0.000000589 0.000000240 0.000001613 20 6 0.002372956 0.010530898 -0.003391862 21 8 0.000003297 -0.000004303 0.000002121 22 1 -0.000003172 -0.000003894 -0.000006524 23 1 0.000008734 0.000002010 -0.000013090 ------------------------------------------------------------------- Cartesian Forces: Max 0.010530898 RMS 0.002721121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002606669 RMS 0.000412072 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01566 0.00030 0.00117 0.00245 0.00286 Eigenvalues --- 0.00379 0.00489 0.00532 0.00653 0.00680 Eigenvalues --- 0.00817 0.00881 0.00939 0.00947 0.01066 Eigenvalues --- 0.01144 0.01373 0.01421 0.01433 0.01506 Eigenvalues --- 0.01557 0.01984 0.02041 0.02145 0.02253 Eigenvalues --- 0.02861 0.02946 0.03364 0.03594 0.03757 Eigenvalues --- 0.04467 0.04560 0.05479 0.05666 0.06260 Eigenvalues --- 0.06339 0.07306 0.07797 0.08046 0.12035 Eigenvalues --- 0.14709 0.16636 0.17291 0.22081 0.22152 Eigenvalues --- 0.24598 0.25687 0.25687 0.27324 0.28131 Eigenvalues --- 0.29152 0.32808 0.32867 0.33416 0.33474 Eigenvalues --- 0.35461 0.35901 0.38676 0.39577 0.45560 Eigenvalues --- 0.62231 1.16579 1.17648 Eigenvectors required to have negative eigenvalues: R15 R25 R29 R30 R24 1 -0.30551 -0.30550 -0.21408 -0.21398 -0.18013 R14 R5 R10 D204 D198 1 -0.18004 -0.13065 -0.13060 0.12942 -0.12938 RFO step: Lambda0=2.610285401D-03 Lambda=-7.04367725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01298729 RMS(Int)= 0.00047522 Iteration 2 RMS(Cart)= 0.00028020 RMS(Int)= 0.00031306 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00031306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87707 0.00029 0.00000 0.00112 0.00120 2.87827 R2 2.81468 -0.00021 0.00000 0.00207 0.00203 2.81671 R3 2.12121 0.00023 0.00000 -0.00011 -0.00014 2.12108 R4 2.12876 0.00000 0.00000 -0.00070 -0.00070 2.12805 R5 5.17876 0.00103 0.00000 -0.03759 -0.03787 5.14089 R6 4.97652 0.00054 0.00000 0.05607 0.05671 5.03324 R7 2.81465 -0.00021 0.00000 0.00209 0.00206 2.81671 R8 2.12120 0.00023 0.00000 -0.00010 -0.00013 2.12107 R9 2.12879 0.00000 0.00000 -0.00073 -0.00073 2.12805 R10 5.17833 0.00104 0.00000 -0.03716 -0.03743 5.14089 R11 4.97550 0.00054 0.00000 0.05694 0.05758 5.03308 R12 2.60771 -0.00011 0.00000 0.02405 0.02438 2.63209 R13 2.08343 -0.00058 0.00000 -0.00045 -0.00035 2.08307 R14 5.37512 0.00141 0.00000 -0.03864 -0.03903 5.33610 R15 4.15740 0.00261 0.00000 -0.08436 -0.08471 4.07269 R16 4.50146 0.00154 0.00000 0.03109 0.03098 4.53244 R17 2.66523 0.00055 0.00000 -0.02521 -0.02473 2.64050 R18 2.08027 0.00000 0.00000 -0.00032 -0.00032 2.07995 R19 5.10303 0.00166 0.00000 0.00871 0.00893 5.11197 R20 2.60767 -0.00009 0.00000 0.02409 0.02442 2.63209 R21 2.08027 0.00000 0.00000 -0.00032 -0.00032 2.07995 R22 5.10307 0.00166 0.00000 0.00855 0.00878 5.11184 R23 2.08344 -0.00059 0.00000 -0.00047 -0.00037 2.08307 R24 5.37602 0.00141 0.00000 -0.03932 -0.03970 5.33632 R25 4.15740 0.00261 0.00000 -0.08437 -0.08472 4.07268 R26 4.50173 0.00153 0.00000 0.03074 0.03063 4.53236 R27 5.14356 0.00036 0.00000 -0.01140 -0.01160 5.13196 R28 5.14341 0.00037 0.00000 -0.01106 -0.01126 5.13215 R29 4.89585 0.00155 0.00000 -0.07219 -0.07239 4.82346 R30 4.89544 0.00156 0.00000 -0.07171 -0.07192 4.82352 R31 2.66324 -0.00013 0.00000 -0.00060 -0.00093 2.66232 R32 2.66326 -0.00014 0.00000 -0.00061 -0.00094 2.66232 R33 2.81708 -0.00057 0.00000 -0.00336 -0.00300 2.81408 R34 2.30574 0.00000 0.00000 0.00088 0.00088 2.30662 R35 2.81707 -0.00057 0.00000 -0.00336 -0.00300 2.81407 R36 2.30574 0.00000 0.00000 0.00088 0.00088 2.30662 R37 2.63515 -0.00068 0.00000 0.02583 0.02567 2.66082 R38 2.06389 -0.00046 0.00000 0.00104 0.00174 2.06563 R39 2.06394 -0.00048 0.00000 0.00099 0.00169 2.06563 A1 1.98657 0.00020 0.00000 -0.00528 -0.00548 1.98109 A2 1.91883 -0.00011 0.00000 0.00034 0.00048 1.91931 A3 1.90262 -0.00010 0.00000 0.00102 0.00079 1.90341 A4 1.54753 -0.00009 0.00000 0.00217 0.00216 1.54969 A5 1.80049 -0.00014 0.00000 -0.00732 -0.00765 1.79284 A6 1.92360 0.00013 0.00000 -0.00163 -0.00159 1.92201 A7 1.87108 -0.00036 0.00000 0.00395 0.00402 1.87510 A8 1.85587 0.00023 0.00000 0.00225 0.00242 1.85828 A9 0.96382 -0.00011 0.00000 0.00530 0.00579 0.96961 A10 2.77030 0.00026 0.00000 -0.01142 -0.01150 2.75880 A11 2.56948 0.00023 0.00000 0.00752 0.00814 2.57762 A12 1.98670 0.00020 0.00000 -0.00542 -0.00562 1.98108 A13 1.91877 -0.00010 0.00000 0.00040 0.00054 1.91931 A14 1.90260 -0.00010 0.00000 0.00103 0.00081 1.90341 A15 1.54734 -0.00009 0.00000 0.00227 0.00226 1.54960 A16 1.80019 -0.00014 0.00000 -0.00721 -0.00753 1.79266 A17 1.92359 0.00013 0.00000 -0.00162 -0.00157 1.92202 A18 1.87100 -0.00035 0.00000 0.00402 0.00409 1.87509 A19 1.85589 0.00023 0.00000 0.00223 0.00240 1.85829 A20 0.96382 -0.00011 0.00000 0.00535 0.00583 0.96966 A21 2.77045 0.00026 0.00000 -0.01154 -0.01161 2.75884 A22 2.56977 0.00024 0.00000 0.00741 0.00803 2.57781 A23 2.10758 -0.00001 0.00000 -0.01439 -0.01513 2.09245 A24 2.02599 0.00021 0.00000 0.00360 0.00314 2.02913 A25 2.18116 -0.00071 0.00000 0.01654 0.01666 2.19782 A26 2.09986 0.00013 0.00000 -0.00586 -0.00606 2.09379 A27 1.33937 -0.00001 0.00000 0.03205 0.03216 1.37153 A28 2.13321 -0.00055 0.00000 0.03125 0.03086 2.16407 A29 1.49513 -0.00021 0.00000 -0.00287 -0.00275 1.49238 A30 1.41494 -0.00007 0.00000 0.00697 0.00721 1.42215 A31 0.87576 -0.00050 0.00000 0.00118 0.00078 0.87654 A32 2.06765 0.00015 0.00000 -0.00494 -0.00527 2.06238 A33 2.11353 -0.00020 0.00000 -0.00689 -0.00600 2.10753 A34 2.08794 0.00007 0.00000 0.01269 0.01214 2.10008 A35 1.56780 -0.00012 0.00000 0.00507 0.00499 1.57279 A36 2.04590 -0.00017 0.00000 0.02789 0.02752 2.07342 A37 2.06760 0.00015 0.00000 -0.00488 -0.00522 2.06238 A38 2.08795 0.00007 0.00000 0.01268 0.01212 2.10008 A39 1.56790 -0.00012 0.00000 0.00495 0.00488 1.57278 A40 2.11356 -0.00020 0.00000 -0.00693 -0.00604 2.10752 A41 2.04573 -0.00017 0.00000 0.02804 0.02767 2.07340 A42 2.10769 -0.00002 0.00000 -0.01448 -0.01522 2.09248 A43 2.02593 0.00021 0.00000 0.00364 0.00318 2.02911 A44 2.18119 -0.00071 0.00000 0.01646 0.01658 2.19777 A45 2.09981 0.00013 0.00000 -0.00581 -0.00601 2.09380 A46 1.33925 -0.00001 0.00000 0.03205 0.03215 1.37140 A47 2.13317 -0.00055 0.00000 0.03122 0.03084 2.16401 A48 1.49519 -0.00020 0.00000 -0.00277 -0.00265 1.49253 A49 1.41461 -0.00007 0.00000 0.00726 0.00749 1.42210 A50 0.87563 -0.00050 0.00000 0.00128 0.00089 0.87651 A51 1.88212 -0.00002 0.00000 0.00211 0.00187 1.88399 A52 2.06482 0.00002 0.00000 0.00384 0.00381 2.06864 A53 1.83842 -0.00034 0.00000 0.00835 0.00839 1.84681 A54 1.89966 -0.00013 0.00000 0.00294 0.00323 1.90289 A55 2.03038 0.00009 0.00000 -0.00199 -0.00210 2.02828 A56 2.35303 0.00004 0.00000 -0.00087 -0.00106 2.35198 A57 2.06504 0.00002 0.00000 0.00354 0.00352 2.06856 A58 1.83813 -0.00034 0.00000 0.00863 0.00866 1.84679 A59 1.89967 -0.00013 0.00000 0.00293 0.00321 1.90288 A60 2.03038 0.00009 0.00000 -0.00198 -0.00210 2.02828 A61 2.35303 0.00004 0.00000 -0.00086 -0.00105 2.35198 A62 0.95266 -0.00033 0.00000 0.00373 0.00350 0.95616 A63 0.85257 -0.00031 0.00000 0.01077 0.01081 0.86338 A64 2.29883 -0.00036 0.00000 0.02091 0.02089 2.31972 A65 1.59389 0.00009 0.00000 -0.00200 -0.00199 1.59190 A66 1.34622 -0.00034 0.00000 0.00633 0.00606 1.35228 A67 0.83910 -0.00038 0.00000 0.00808 0.00802 0.84712 A68 1.40624 -0.00001 0.00000 0.01760 0.01770 1.42394 A69 1.57368 0.00012 0.00000 -0.00489 -0.00482 1.56886 A70 2.02717 -0.00051 0.00000 0.05880 0.05911 2.08628 A71 0.88174 -0.00016 0.00000 0.00613 0.00612 0.88786 A72 1.87799 0.00003 0.00000 0.00027 0.00020 1.87818 A73 0.97482 -0.00021 0.00000 0.01058 0.01051 0.98533 A74 2.53174 -0.00035 0.00000 0.01881 0.01867 2.55041 A75 1.73537 0.00006 0.00000 -0.00170 -0.00163 1.73374 A76 0.88213 -0.00013 0.00000 0.03687 0.03763 0.91976 A77 1.55807 -0.00014 0.00000 0.00876 0.00875 1.56681 A78 2.31327 -0.00023 0.00000 0.00677 0.00683 2.32010 A79 1.24139 -0.00015 0.00000 0.05206 0.05243 1.29382 A80 1.87166 0.00014 0.00000 -0.00401 -0.00419 1.86748 A81 2.10982 -0.00007 0.00000 -0.00647 -0.00850 2.10132 A82 2.22325 0.00013 0.00000 -0.02148 -0.02261 2.20064 A83 0.95268 -0.00033 0.00000 0.00369 0.00346 0.95614 A84 0.85259 -0.00031 0.00000 0.01076 0.01079 0.86339 A85 2.29850 -0.00036 0.00000 0.02115 0.02112 2.31962 A86 1.59443 0.00009 0.00000 -0.00244 -0.00243 1.59200 A87 0.88175 -0.00015 0.00000 0.00609 0.00608 0.88783 A88 1.87841 0.00003 0.00000 -0.00016 -0.00024 1.87817 A89 1.34624 -0.00034 0.00000 0.00627 0.00600 1.35224 A90 0.83909 -0.00038 0.00000 0.00809 0.00802 0.84711 A91 1.40607 -0.00001 0.00000 0.01777 0.01787 1.42394 A92 1.57381 0.00012 0.00000 -0.00513 -0.00505 1.56876 A93 2.02706 -0.00051 0.00000 0.05894 0.05925 2.08631 A94 0.97479 -0.00021 0.00000 0.01058 0.01051 0.98530 A95 2.53117 -0.00035 0.00000 0.01916 0.01901 2.55018 A96 1.73603 0.00006 0.00000 -0.00217 -0.00209 1.73395 A97 0.88174 -0.00013 0.00000 0.03715 0.03790 0.91964 A98 1.55754 -0.00014 0.00000 0.00910 0.00909 1.56663 A99 2.31364 -0.00023 0.00000 0.00640 0.00646 2.32010 A100 1.24141 -0.00015 0.00000 0.05215 0.05252 1.29393 A101 1.87165 0.00014 0.00000 -0.00399 -0.00417 1.86749 A102 2.10978 -0.00007 0.00000 -0.00639 -0.00844 2.10134 A103 2.22336 0.00013 0.00000 -0.02159 -0.02271 2.20065 D1 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D2 2.16775 0.00023 0.00000 -0.00583 -0.00579 2.16196 D3 -2.08746 0.00039 0.00000 -0.00233 -0.00213 -2.08959 D4 0.84334 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-0.00002 0.00000 -0.00430 -0.00427 -0.00859 D187 0.44151 -0.00020 0.00000 -0.00454 -0.00479 0.43672 D188 -0.90209 0.00013 0.00000 -0.01011 -0.01010 -0.91219 D189 0.00058 0.00000 0.00000 -0.00028 -0.00029 0.00030 D190 1.84071 -0.00018 0.00000 0.01268 0.01256 1.85327 D191 -1.71987 0.00032 0.00000 -0.06886 -0.06844 -1.78831 D192 -2.35176 0.00031 0.00000 -0.02078 -0.02069 -2.37245 D193 -1.84502 0.00016 0.00000 -0.01695 -0.01681 -1.86183 D194 -1.39919 -0.00002 0.00000 -0.01720 -0.01733 -1.41652 D195 -2.74279 0.00031 0.00000 -0.02276 -0.02264 -2.76543 D196 -1.84012 0.00018 0.00000 -0.01294 -0.01283 -1.85295 D197 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D198 2.72261 0.00050 0.00000 -0.08151 -0.08098 2.64163 D199 1.20893 -0.00019 0.00000 0.06073 0.06029 1.26921 D200 1.71566 -0.00034 0.00000 0.06456 0.06416 1.77983 D201 2.16149 -0.00052 0.00000 0.06431 0.06365 2.22514 D202 0.81789 -0.00019 0.00000 0.05875 0.05834 0.87623 D203 1.72056 -0.00032 0.00000 0.06857 0.06815 1.78871 D204 -2.72250 -0.00050 0.00000 0.08153 0.08100 -2.64150 D205 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.105004 0.001800 NO RMS Displacement 0.013064 0.001200 NO Predicted change in Energy= 1.114425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004124 -0.000605 -0.000383 2 6 0 0.004025 -0.000599 1.522731 3 6 0 1.370630 0.022104 2.117355 4 6 0 2.424146 -0.608789 1.460017 5 6 0 2.424229 -0.608895 0.062723 6 6 0 1.370807 0.021918 -0.594839 7 1 0 -0.598045 0.865579 -0.383730 8 1 0 -0.598308 0.865506 1.905994 9 1 0 1.426899 0.199591 3.203832 10 1 0 3.310917 -0.949610 2.015832 11 1 0 3.311059 -0.949818 -0.492935 12 1 0 1.427198 0.199214 -1.681340 13 1 0 -0.508443 -0.933447 -0.368108 14 1 0 -0.508456 -0.933514 1.890392 15 8 0 4.064104 2.181769 0.761534 16 6 0 3.237284 2.129857 -0.377981 17 6 0 3.236879 2.130116 1.900769 18 6 0 1.816834 2.027097 0.057130 19 8 0 3.803500 2.185211 -1.457902 20 6 0 1.816591 2.027233 1.465173 21 8 0 3.802711 2.185715 2.980880 22 1 0 1.013214 2.393521 -0.586891 23 1 0 1.012715 2.393696 2.108854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523113 0.000000 3 C 2.520450 1.490538 0.000000 4 C 2.891221 2.496159 1.392843 0.000000 5 C 2.496178 2.891199 2.393687 1.397294 0.000000 6 C 1.490539 2.520456 2.712194 2.393689 1.392843 7 H 1.122425 2.178841 3.292804 3.834945 3.392275 8 H 2.178840 1.122423 2.152375 3.392295 3.835001 9 H 3.511603 2.211503 1.102316 2.165379 3.393358 10 H 3.987557 3.475529 2.172383 1.100660 2.171851 11 H 3.475548 3.987530 3.394629 2.171851 1.100660 12 H 2.211489 3.511612 3.803242 3.393361 2.165379 13 H 1.126118 2.169815 3.259067 3.470953 2.981864 14 H 2.169813 1.126118 2.120303 2.981748 3.470791 15 O 4.671906 4.671872 3.709070 3.311277 3.311394 16 C 3.890343 4.313411 3.762143 3.397000 2.890681 17 C 4.313357 3.890271 2.823740 2.890743 3.397203 18 C 2.720441 3.089630 2.909230 3.047099 2.705071 19 O 4.619244 5.300750 4.835323 4.268876 3.467235 20 C 3.089501 2.720444 2.155172 2.705136 3.047172 21 O 5.300677 4.619110 3.367774 3.467378 4.269156 22 H 2.663473 3.346756 3.614458 3.898002 3.380453 23 H 3.346462 2.663390 2.398463 3.380538 3.898021 6 7 8 9 10 6 C 0.000000 7 H 2.152373 0.000000 8 H 3.292904 2.289724 0.000000 9 H 3.803237 4.173073 2.495854 0.000000 10 H 3.394628 4.932828 4.311467 2.506298 0.000000 11 H 2.172380 4.311460 4.932891 4.305495 2.508767 12 H 1.102315 2.495885 4.173199 4.885172 4.305493 13 H 2.120308 1.801324 2.901008 4.217591 4.502326 14 H 3.258965 2.901102 1.801330 2.598971 3.821466 15 O 3.709253 4.977913 4.977994 4.104716 3.456311 16 C 2.823857 4.038339 4.639708 4.453403 3.901138 17 C 3.762284 4.639465 4.038307 2.949734 3.082763 18 C 2.155167 2.715718 3.255842 3.659721 3.863881 19 O 3.367894 4.718991 5.695027 5.596667 4.704951 20 C 2.909237 3.255511 2.715819 2.552464 3.376067 21 O 4.835487 5.694735 4.718823 3.104654 3.317143 22 H 2.398423 2.229806 3.338608 4.399323 4.819764 23 H 3.614348 3.338063 2.229779 2.486890 4.058088 11 12 13 14 15 11 H 0.000000 12 H 2.506295 0.000000 13 H 3.821576 2.598886 0.000000 14 H 4.502134 4.217476 2.258500 0.000000 15 O 3.456531 4.105050 5.647021 5.646912 0.000000 16 C 3.082702 2.950007 4.838842 5.344186 1.408837 17 C 3.901450 4.453632 5.344217 4.838747 1.408838 18 C 3.375989 2.552499 3.788477 4.187248 2.360155 19 O 3.316937 3.104983 5.431992 6.287328 2.234687 20 C 3.863995 3.659758 4.187162 3.788494 2.360148 21 O 4.705388 5.596922 6.287363 5.431842 2.234689 22 H 4.057935 2.486802 3.664972 4.418322 3.342308 23 H 4.819831 4.399218 4.418047 3.664971 3.342328 16 17 18 19 20 16 C 0.000000 17 C 2.278750 0.000000 18 C 1.489147 2.329409 0.000000 19 O 1.220613 3.406577 2.503430 0.000000 20 C 2.329402 1.489143 1.408043 3.537956 0.000000 21 O 3.406578 1.220613 3.537962 4.438782 2.503428 22 H 2.249367 3.347017 1.093085 2.930487 2.233953 23 H 3.347038 2.249373 2.233959 4.533618 1.093086 21 22 23 21 O 0.000000 22 H 4.533593 0.000000 23 H 2.930488 2.695744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398091 0.761410 -0.516368 2 6 0 2.398044 -0.761704 -0.516134 3 6 0 1.298956 -1.356080 0.296532 4 6 0 0.845833 -0.698482 1.437697 5 6 0 0.845944 0.698811 1.437558 6 6 0 1.299147 1.356114 0.296255 7 1 0 2.349875 1.144555 -1.570271 8 1 0 2.349944 -1.145169 -1.569925 9 1 0 1.146315 -2.442566 0.189998 10 1 0 0.348730 -1.254099 2.247408 11 1 0 0.348945 1.254668 2.247168 12 1 0 1.146698 2.442606 0.189522 13 1 0 3.372109 1.129141 -0.087178 14 1 0 3.371979 -1.129359 -0.086690 15 8 0 -2.152437 0.000002 0.218250 16 6 0 -1.464205 1.139372 -0.243263 17 6 0 -1.464224 -1.139378 -0.243268 18 6 0 -0.273786 0.704012 -1.024878 19 8 0 -1.947402 2.219391 0.056696 20 6 0 -0.273789 -0.704031 -1.024858 21 8 0 -1.947437 -2.219391 0.056686 22 1 0 0.141733 1.347847 -1.804401 23 1 0 0.141805 -1.347898 -1.804315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580217 0.8601655 0.6523187 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8259410835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515091821027E-01 A.U. after 18 cycles Convg = 0.6113D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300490 -0.000404439 0.000078699 2 6 -0.000299971 -0.000404390 -0.000079456 3 6 -0.000961034 0.001872307 0.000593258 4 6 0.001391156 -0.000596769 -0.001923530 5 6 0.001390686 -0.000597197 0.001924262 6 6 -0.000961002 0.001872757 -0.000591959 7 1 0.000038353 -0.000049384 0.000011815 8 1 0.000037715 -0.000049390 -0.000011759 9 1 -0.000043040 -0.000184961 0.000176388 10 1 -0.000094438 -0.000164701 0.000015822 11 1 -0.000094483 -0.000164658 -0.000015710 12 1 -0.000041676 -0.000183816 -0.000176351 13 1 -0.000095563 0.000038718 -0.000005703 14 1 -0.000096064 0.000039300 0.000006300 15 8 0.000081588 -0.000037579 0.000000172 16 6 0.000256569 0.000249988 -0.000250290 17 6 0.000256897 0.000247997 0.000249188 18 6 -0.000174533 -0.000834737 -0.002422806 19 8 -0.000014961 -0.000051421 0.000003079 20 6 -0.000174686 -0.000838567 0.002423501 21 8 -0.000015244 -0.000050974 -0.000003640 22 1 -0.000043523 0.000145612 0.000019730 23 1 -0.000042255 0.000146304 -0.000021010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423501 RMS 0.000721800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001429660 RMS 0.000166086 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02096 0.00030 0.00117 0.00247 0.00286 Eigenvalues --- 0.00379 0.00506 0.00532 0.00653 0.00691 Eigenvalues --- 0.00817 0.00880 0.00946 0.01000 0.01111 Eigenvalues --- 0.01144 0.01372 0.01420 0.01435 0.01511 Eigenvalues --- 0.01557 0.01983 0.02041 0.02141 0.02251 Eigenvalues --- 0.02857 0.02943 0.03362 0.03592 0.03755 Eigenvalues --- 0.04464 0.04555 0.05478 0.05665 0.06259 Eigenvalues --- 0.06334 0.07303 0.07795 0.08040 0.12025 Eigenvalues --- 0.14705 0.16633 0.17283 0.22077 0.22146 Eigenvalues --- 0.24584 0.25667 0.25679 0.27288 0.28118 Eigenvalues --- 0.29130 0.32784 0.32805 0.33413 0.33473 Eigenvalues --- 0.35458 0.35841 0.38663 0.39558 0.45551 Eigenvalues --- 0.62196 1.16578 1.17648 Eigenvectors required to have negative eigenvalues: R25 R15 R29 R30 R24 1 0.30589 0.30587 0.20997 0.20991 0.17562 R14 D204 D198 R5 R10 1 0.17548 -0.12796 0.12794 0.12396 0.12388 RFO step: Lambda0=5.678277313D-05 Lambda=-4.38425917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203621 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87827 0.00039 0.00000 -0.00022 -0.00023 2.87804 R2 2.81671 0.00019 0.00000 0.00005 0.00004 2.81675 R3 2.12108 -0.00011 0.00000 0.00003 0.00003 2.12110 R4 2.12805 0.00001 0.00000 0.00000 0.00000 2.12805 R5 5.14089 0.00006 0.00000 0.01534 0.01534 5.15623 R6 5.03324 0.00011 0.00000 0.00343 0.00343 5.03667 R7 2.81671 0.00019 0.00000 0.00006 0.00004 2.81675 R8 2.12107 -0.00011 0.00000 0.00003 0.00003 2.12110 R9 2.12805 0.00001 0.00000 0.00000 0.00000 2.12805 R10 5.14089 0.00006 0.00000 0.01533 0.01533 5.15622 R11 5.03308 0.00011 0.00000 0.00356 0.00356 5.03664 R12 2.63209 0.00118 0.00000 -0.00005 -0.00004 2.63205 R13 2.08307 0.00016 0.00000 0.00013 0.00013 2.08320 R14 5.33610 0.00004 0.00000 0.01702 0.01702 5.35312 R15 4.07269 -0.00034 0.00000 0.01527 0.01527 4.08796 R16 4.53244 -0.00022 0.00000 0.00065 0.00065 4.53309 R17 2.64050 -0.00093 0.00000 0.00010 0.00011 2.64061 R18 2.07995 -0.00002 0.00000 -0.00006 -0.00006 2.07989 R19 5.11197 0.00032 0.00000 0.00185 0.00185 5.11381 R20 2.63209 0.00118 0.00000 -0.00005 -0.00004 2.63205 R21 2.07995 -0.00002 0.00000 -0.00006 -0.00006 2.07989 R22 5.11184 0.00032 0.00000 0.00197 0.00196 5.11381 R23 2.08307 0.00016 0.00000 0.00013 0.00013 2.08320 R24 5.33632 0.00004 0.00000 0.01678 0.01679 5.35310 R25 4.07268 -0.00034 0.00000 0.01527 0.01527 4.08795 R26 4.53236 -0.00022 0.00000 0.00074 0.00074 4.53310 R27 5.13196 0.00006 0.00000 0.01158 0.01158 5.14355 R28 5.13215 0.00006 0.00000 0.01137 0.01138 5.14353 R29 4.82346 -0.00012 0.00000 0.01805 0.01806 4.84151 R30 4.82352 -0.00012 0.00000 0.01797 0.01797 4.84149 R31 2.66232 0.00045 0.00000 0.00025 0.00025 2.66257 R32 2.66232 0.00045 0.00000 0.00025 0.00025 2.66257 R33 2.81408 0.00007 0.00000 0.00027 0.00027 2.81435 R34 2.30662 -0.00001 0.00000 -0.00011 -0.00011 2.30651 R35 2.81407 0.00007 0.00000 0.00028 0.00028 2.81435 R36 2.30662 -0.00001 0.00000 -0.00011 -0.00011 2.30651 R37 2.66082 0.00143 0.00000 0.00043 0.00043 2.66125 R38 2.06563 0.00014 0.00000 -0.00032 -0.00031 2.06532 R39 2.06563 0.00014 0.00000 -0.00032 -0.00032 2.06531 A1 1.98109 0.00002 0.00000 0.00099 0.00099 1.98208 A2 1.91931 0.00010 0.00000 -0.00043 -0.00043 1.91887 A3 1.90341 -0.00009 0.00000 0.00033 0.00033 1.90374 A4 1.54969 0.00010 0.00000 0.00008 0.00008 1.54977 A5 1.79284 0.00011 0.00000 0.00025 0.00025 1.79309 A6 1.92201 -0.00012 0.00000 -0.00072 -0.00072 1.92129 A7 1.87510 0.00010 0.00000 0.00033 0.00033 1.87542 A8 1.85828 0.00000 0.00000 -0.00056 -0.00056 1.85773 A9 0.96961 -0.00002 0.00000 0.00006 0.00007 0.96968 A10 2.75880 -0.00003 0.00000 0.00077 0.00076 2.75956 A11 2.57762 -0.00002 0.00000 -0.00068 -0.00067 2.57695 A12 1.98108 0.00002 0.00000 0.00100 0.00100 1.98208 A13 1.91931 0.00010 0.00000 -0.00043 -0.00043 1.91887 A14 1.90341 -0.00009 0.00000 0.00034 0.00033 1.90374 A15 1.54960 0.00010 0.00000 0.00018 0.00018 1.54977 A16 1.79266 0.00011 0.00000 0.00044 0.00043 1.79309 A17 1.92202 -0.00012 0.00000 -0.00073 -0.00073 1.92129 A18 1.87509 0.00010 0.00000 0.00033 0.00033 1.87542 A19 1.85829 0.00000 0.00000 -0.00057 -0.00057 1.85773 A20 0.96966 -0.00002 0.00000 0.00001 0.00002 0.96967 A21 2.75884 -0.00003 0.00000 0.00072 0.00072 2.75956 A22 2.57781 -0.00002 0.00000 -0.00087 -0.00086 2.57694 A23 2.09245 -0.00013 0.00000 0.00082 0.00081 2.09326 A24 2.02913 0.00008 0.00000 -0.00009 -0.00010 2.02903 A25 2.19782 0.00010 0.00000 -0.00098 -0.00098 2.19684 A26 2.09379 0.00000 0.00000 0.00008 0.00009 2.09388 A27 1.37153 -0.00004 0.00000 -0.00412 -0.00412 1.36740 A28 2.16407 0.00001 0.00000 -0.00563 -0.00563 2.15844 A29 1.49238 0.00004 0.00000 0.00308 0.00308 1.49546 A30 1.42215 0.00005 0.00000 0.00249 0.00249 1.42465 A31 0.87654 0.00006 0.00000 -0.00177 -0.00178 0.87476 A32 2.06238 0.00010 0.00000 0.00106 0.00105 2.06343 A33 2.10753 0.00002 0.00000 -0.00038 -0.00038 2.10715 A34 2.10008 -0.00011 0.00000 -0.00004 -0.00004 2.10003 A35 1.57279 0.00023 0.00000 0.00002 0.00002 1.57281 A36 2.07342 0.00005 0.00000 -0.00155 -0.00155 2.07187 A37 2.06238 0.00010 0.00000 0.00106 0.00105 2.06343 A38 2.10008 -0.00011 0.00000 -0.00004 -0.00005 2.10003 A39 1.57278 0.00023 0.00000 0.00004 0.00004 1.57282 A40 2.10752 0.00002 0.00000 -0.00038 -0.00037 2.10715 A41 2.07340 0.00005 0.00000 -0.00153 -0.00153 2.07187 A42 2.09248 -0.00013 0.00000 0.00079 0.00078 2.09326 A43 2.02911 0.00008 0.00000 -0.00007 -0.00007 2.02903 A44 2.19777 0.00010 0.00000 -0.00093 -0.00093 2.19684 A45 2.09380 0.00000 0.00000 0.00008 0.00009 2.09389 A46 1.37140 -0.00003 0.00000 -0.00400 -0.00400 1.36740 A47 2.16401 0.00001 0.00000 -0.00557 -0.00557 2.15844 A48 1.49253 0.00004 0.00000 0.00292 0.00293 1.49546 A49 1.42210 0.00005 0.00000 0.00253 0.00254 1.42464 A50 0.87651 0.00006 0.00000 -0.00174 -0.00175 0.87477 A51 1.88399 0.00024 0.00000 0.00033 0.00033 1.88432 A52 2.06864 -0.00007 0.00000 0.00025 0.00025 2.06889 A53 1.84681 0.00007 0.00000 -0.00074 -0.00073 1.84607 A54 1.90289 -0.00005 0.00000 -0.00023 -0.00022 1.90266 A55 2.02828 0.00006 0.00000 0.00016 0.00016 2.02844 A56 2.35198 -0.00001 0.00000 0.00007 0.00007 2.35204 A57 2.06856 -0.00007 0.00000 0.00032 0.00032 2.06888 A58 1.84679 0.00007 0.00000 -0.00072 -0.00072 1.84608 A59 1.90288 -0.00005 0.00000 -0.00022 -0.00022 1.90266 A60 2.02828 0.00006 0.00000 0.00016 0.00016 2.02844 A61 2.35198 -0.00001 0.00000 0.00007 0.00007 2.35204 A62 0.95616 0.00018 0.00000 -0.00153 -0.00153 0.95463 A63 0.86338 0.00009 0.00000 -0.00303 -0.00302 0.86035 A64 2.31972 0.00015 0.00000 -0.00035 -0.00034 2.31937 A65 1.59190 -0.00010 0.00000 -0.00008 -0.00008 1.59182 A66 1.35228 0.00017 0.00000 -0.00254 -0.00254 1.34975 A67 0.84712 0.00024 0.00000 -0.00157 -0.00157 0.84555 A68 1.42394 -0.00001 0.00000 0.00111 0.00111 1.42505 A69 1.56886 -0.00023 0.00000 -0.00008 -0.00008 1.56878 A70 2.08628 0.00025 0.00000 -0.00670 -0.00669 2.07959 A71 0.88786 -0.00001 0.00000 -0.00285 -0.00284 0.88501 A72 1.87818 -0.00007 0.00000 -0.00061 -0.00061 1.87757 A73 0.98533 0.00005 0.00000 -0.00296 -0.00296 0.98237 A74 2.55041 0.00014 0.00000 -0.00055 -0.00055 2.54986 A75 1.73374 -0.00007 0.00000 -0.00050 -0.00050 1.73324 A76 0.91976 0.00003 0.00000 -0.00375 -0.00374 0.91601 A77 1.56681 0.00009 0.00000 0.00238 0.00237 1.56919 A78 2.32010 -0.00003 0.00000 -0.00249 -0.00249 2.31761 A79 1.29382 0.00002 0.00000 -0.00515 -0.00515 1.28867 A80 1.86748 -0.00007 0.00000 0.00007 0.00007 1.86754 A81 2.10132 0.00005 0.00000 0.00187 0.00187 2.10319 A82 2.20064 -0.00001 0.00000 0.00140 0.00138 2.20202 A83 0.95614 0.00018 0.00000 -0.00151 -0.00151 0.95463 A84 0.86339 0.00009 0.00000 -0.00304 -0.00304 0.86035 A85 2.31962 0.00015 0.00000 -0.00025 -0.00025 2.31938 A86 1.59200 -0.00010 0.00000 -0.00018 -0.00018 1.59182 A87 0.88783 -0.00001 0.00000 -0.00282 -0.00281 0.88502 A88 1.87817 -0.00007 0.00000 -0.00060 -0.00060 1.87757 A89 1.35224 0.00017 0.00000 -0.00250 -0.00250 1.34975 A90 0.84711 0.00024 0.00000 -0.00156 -0.00156 0.84555 A91 1.42394 -0.00001 0.00000 0.00111 0.00112 1.42506 A92 1.56876 -0.00023 0.00000 0.00002 0.00002 1.56878 A93 2.08631 0.00025 0.00000 -0.00674 -0.00673 2.07958 A94 0.98530 0.00005 0.00000 -0.00293 -0.00293 0.98237 A95 2.55018 0.00015 0.00000 -0.00032 -0.00032 2.54986 A96 1.73395 -0.00007 0.00000 -0.00070 -0.00070 1.73324 A97 0.91964 0.00003 0.00000 -0.00364 -0.00364 0.91600 A98 1.56663 0.00009 0.00000 0.00256 0.00256 1.56919 A99 2.32010 -0.00003 0.00000 -0.00249 -0.00249 2.31761 A100 1.29393 0.00002 0.00000 -0.00526 -0.00526 1.28867 A101 1.86749 -0.00007 0.00000 0.00006 0.00006 1.86754 A102 2.10134 0.00005 0.00000 0.00186 0.00185 2.10319 A103 2.20065 -0.00001 0.00000 0.00139 0.00137 2.20202 D1 0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D2 2.16196 -0.00007 0.00000 -0.00069 -0.00070 2.16127 D3 -2.08959 -0.00007 0.00000 -0.00143 -0.00143 -2.09102 D4 0.82491 -0.00011 0.00000 0.00056 0.00056 0.82547 D5 1.15558 -0.00009 0.00000 -0.00082 -0.00082 1.15476 D6 -2.16170 0.00007 0.00000 0.00042 0.00042 -2.16128 D7 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D8 2.03177 0.00000 0.00000 -0.00088 -0.00088 2.03089 D9 -1.33692 -0.00004 0.00000 0.00111 0.00111 -1.33580 D10 -1.00625 -0.00002 0.00000 -0.00026 -0.00027 -1.00652 D11 2.08986 0.00007 0.00000 0.00115 0.00115 2.09101 D12 -2.03149 0.00000 0.00000 0.00059 0.00059 -2.03090 D13 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D14 2.91465 -0.00003 0.00000 0.00184 0.00184 2.91649 D15 -3.03787 -0.00001 0.00000 0.00046 0.00046 -3.03741 D16 -0.82471 0.00011 0.00000 -0.00077 -0.00077 -0.82548 D17 1.33712 0.00004 0.00000 -0.00133 -0.00133 1.33580 D18 -2.91443 0.00003 0.00000 -0.00207 -0.00207 -2.91649 D19 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D20 0.33074 0.00002 0.00000 -0.00145 -0.00145 0.32929 D21 -1.15531 0.00009 0.00000 0.00054 0.00055 -1.15476 D22 1.00652 0.00002 0.00000 -0.00001 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0.00005 0.00000 -0.00603 -0.00603 -2.68787 D151 -1.26768 -0.00005 0.00000 0.00065 0.00065 -1.26703 D152 -1.63489 -0.00016 0.00000 0.00137 0.00137 -1.63352 D153 -0.72442 0.00001 0.00000 -0.00156 -0.00156 -0.72597 D154 -0.79661 0.00007 0.00000 -0.00058 -0.00058 -0.79719 D155 3.12489 0.00008 0.00000 0.00101 0.00101 3.12590 D156 0.44914 0.00014 0.00000 -0.00556 -0.00556 0.44358 D157 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D158 0.51069 0.00001 0.00000 -0.00221 -0.00220 0.50849 D159 0.95600 0.00018 0.00000 -0.00158 -0.00158 0.95442 D160 -0.39290 0.00004 0.00000 0.00092 0.00092 -0.39199 D161 0.51958 0.00005 0.00000 -0.00282 -0.00281 0.51677 D162 2.37255 0.00010 0.00000 -0.00041 -0.00041 2.37214 D163 -1.26903 0.00006 0.00000 0.00677 0.00677 -1.26226 D164 -0.95587 -0.00018 0.00000 0.00145 0.00145 -0.95442 D165 -0.44526 -0.00017 0.00000 -0.00068 -0.00067 -0.44593 D166 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D167 -1.34885 -0.00014 0.00000 0.00244 0.00245 -1.34641 D168 -0.43637 -0.00013 0.00000 -0.00129 -0.00128 -0.43765 D169 1.41660 -0.00008 0.00000 0.00111 0.00112 1.41772 D170 -2.22498 -0.00012 0.00000 0.00829 0.00830 -2.21668 D171 -0.51046 -0.00001 0.00000 0.00198 0.00198 -0.50849 D172 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D173 0.44546 0.00017 0.00000 0.00048 0.00047 0.44593 D174 -0.90345 0.00003 0.00000 0.00298 0.00297 -0.90047 D175 0.00904 0.00004 0.00000 -0.00076 -0.00076 0.00828 D176 1.86201 0.00009 0.00000 0.00165 0.00165 1.86365 D177 -1.77957 0.00005 0.00000 0.00883 0.00883 -1.77075 D178 0.39310 -0.00004 0.00000 -0.00112 -0.00112 0.39199 D179 0.90372 -0.00003 0.00000 -0.00325 -0.00324 0.90048 D180 1.34903 0.00013 0.00000 -0.00262 -0.00262 1.34641 D181 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D182 0.91260 0.00001 0.00000 -0.00386 -0.00385 0.90875 D183 2.76558 0.00006 0.00000 -0.00145 -0.00145 2.76413 D184 -0.87600 0.00001 0.00000 0.00573 0.00573 -0.87027 D185 -0.51920 -0.00005 0.00000 0.00245 0.00244 -0.51676 D186 -0.00859 -0.00004 0.00000 0.00032 0.00032 -0.00827 D187 0.43672 0.00013 0.00000 0.00095 0.00094 0.43766 D188 -0.91219 -0.00001 0.00000 0.00345 0.00344 -0.90875 D189 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00000 D190 1.85327 0.00005 0.00000 0.00212 0.00211 1.85538 D191 -1.78831 0.00001 0.00000 0.00930 0.00929 -1.77902 D192 -2.37245 -0.00010 0.00000 0.00031 0.00031 -2.37213 D193 -1.86183 -0.00009 0.00000 -0.00182 -0.00181 -1.86365 D194 -1.41652 0.00008 0.00000 -0.00119 -0.00119 -1.41771 D195 -2.76543 -0.00006 0.00000 0.00131 0.00131 -2.76412 D196 -1.85295 -0.00005 0.00000 -0.00243 -0.00242 -1.85537 D197 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D198 2.64163 -0.00004 0.00000 0.00716 0.00716 2.64879 D199 1.26921 -0.00006 0.00000 -0.00694 -0.00694 1.26227 D200 1.77983 -0.00005 0.00000 -0.00906 -0.00906 1.77076 D201 2.22514 0.00012 0.00000 -0.00844 -0.00844 2.21669 D202 0.87623 -0.00002 0.00000 -0.00594 -0.00594 0.87029 D203 1.78871 -0.00001 0.00000 -0.00968 -0.00967 1.77904 D204 -2.64150 0.00004 0.00000 -0.00727 -0.00727 -2.64877 D205 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.011684 0.001800 NO RMS Displacement 0.002037 0.001200 NO Predicted change in Energy= 6.502311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002109 -0.002788 -0.000362 2 6 0 0.001950 -0.002695 1.522630 3 6 0 1.367975 0.019018 2.118680 4 6 0 2.423696 -0.606824 1.460099 5 6 0 2.423843 -0.606905 0.062747 6 6 0 1.368260 0.018860 -0.596129 7 1 0 -0.599137 0.864220 -0.383333 8 1 0 -0.599370 0.864363 1.905368 9 1 0 1.422971 0.193407 3.205792 10 1 0 3.310554 -0.947354 2.015891 11 1 0 3.310821 -0.947496 -0.492818 12 1 0 1.423482 0.193126 -1.683249 13 1 0 -0.512148 -0.934574 -0.368401 14 1 0 -0.512391 -0.934431 1.890679 15 8 0 4.067516 2.185494 0.761430 16 6 0 3.240747 2.133273 -0.378272 17 6 0 3.240505 2.133420 1.900963 18 6 0 1.820182 2.031010 0.057065 19 8 0 3.806943 2.187597 -1.458189 20 6 0 1.820033 2.031096 1.465336 21 8 0 3.806471 2.187885 2.980993 22 1 0 1.014947 2.391497 -0.588007 23 1 0 1.014658 2.391648 2.110194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522992 0.000000 3 C 2.521191 1.490561 0.000000 4 C 2.891692 2.496745 1.392822 0.000000 5 C 2.496745 2.891694 2.394472 1.397351 0.000000 6 C 1.490562 2.521191 2.714809 2.394472 1.392823 7 H 1.122438 2.178427 3.293018 3.834023 3.391402 8 H 2.178425 1.122437 2.151873 3.391398 3.834019 9 H 3.512373 2.211514 1.102383 2.165471 3.394256 10 H 3.987893 3.475997 2.172108 1.100629 2.171850 11 H 3.475997 3.987895 3.395397 2.171850 1.100629 12 H 2.211514 3.512373 3.806319 3.394257 2.165473 13 H 1.126116 2.169952 3.260333 3.474192 2.985514 14 H 2.169955 1.126116 2.120572 2.985520 3.474201 15 O 4.679364 4.679362 3.717966 3.314713 3.314712 16 C 3.897994 4.320371 3.769897 3.399311 2.893166 17 C 4.320374 3.897995 2.832749 2.893177 3.399317 18 C 2.728557 3.096741 2.915966 3.048098 2.706111 19 O 4.625993 5.306659 4.842034 4.270663 3.469215 20 C 3.096741 2.728556 2.163255 2.706114 3.048096 21 O 5.306665 4.625997 3.375475 3.469234 4.270675 22 H 2.665290 3.348598 3.616551 3.894770 3.376223 23 H 3.348586 2.665275 2.398808 3.376218 3.894761 6 7 8 9 10 6 C 0.000000 7 H 2.151875 0.000000 8 H 3.293012 2.288701 0.000000 9 H 3.806318 4.173815 2.496227 0.000000 10 H 3.395398 4.931913 4.310690 2.506027 0.000000 11 H 2.172110 4.310693 4.931909 4.306431 2.508709 12 H 1.102383 2.496225 4.173807 4.889041 4.306434 13 H 2.120573 1.800959 2.900656 4.218042 4.505337 14 H 3.260341 2.900655 1.800956 2.597531 3.825017 15 O 3.717964 4.983363 4.983353 4.115450 3.458526 16 C 2.832740 4.044161 4.644529 4.462388 3.902199 17 C 3.769898 4.644538 4.044152 2.961360 3.083713 18 C 2.163248 2.721848 3.260601 3.667293 3.863789 19 O 3.375462 4.724424 5.699128 5.604715 4.705694 20 C 2.915961 3.260608 2.721839 2.562019 3.375785 21 O 4.842039 5.699137 4.724417 3.116014 3.317691 22 H 2.398812 2.231532 3.339921 4.403520 4.816433 23 H 3.616537 3.339918 2.231511 2.489843 4.053266 11 12 13 14 15 11 H 0.000000 12 H 2.506031 0.000000 13 H 3.825014 2.597537 0.000000 14 H 4.505349 4.218051 2.259079 0.000000 15 O 3.458519 4.115447 5.655499 5.655500 0.000000 16 C 3.083695 2.961349 4.847268 5.352102 1.408969 17 C 3.902202 4.462386 5.352103 4.847272 1.408970 18 C 3.375778 2.562008 3.796772 4.194863 2.360192 19 O 3.317663 3.115999 5.439682 6.294332 2.234863 20 C 3.863784 3.667285 4.194861 3.796771 2.360191 21 O 4.705703 5.604717 6.294335 5.439688 2.234862 22 H 4.053267 2.489838 3.666469 4.420231 3.343890 23 H 4.816422 4.403504 4.420218 3.666452 3.343891 16 17 18 19 20 16 C 0.000000 17 C 2.279235 0.000000 18 C 1.489289 2.329756 0.000000 19 O 1.220552 3.407006 2.503544 0.000000 20 C 2.329756 1.489289 1.408271 3.538263 0.000000 21 O 3.407005 1.220552 3.538263 4.439181 2.503544 22 H 2.250524 3.348833 1.092919 2.931558 2.234787 23 H 3.348835 2.250523 2.234786 4.535620 1.092917 21 22 23 21 O 0.000000 22 H 4.535617 0.000000 23 H 2.931557 2.698201 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402262 0.761491 -0.516280 2 6 0 2.402258 -0.761502 -0.516276 3 6 0 1.304493 -1.357405 0.297101 4 6 0 0.846863 -0.698670 1.435784 5 6 0 0.846863 0.698681 1.435776 6 6 0 1.304493 1.357404 0.297086 7 1 0 2.352487 1.144342 -1.570232 8 1 0 2.352475 -1.144358 -1.570223 9 1 0 1.154747 -2.444522 0.192210 10 1 0 0.349772 -1.254346 2.245419 11 1 0 0.349767 1.254363 2.245404 12 1 0 1.154748 2.444519 0.192181 13 1 0 3.377094 1.129532 -0.089214 14 1 0 3.377091 -1.129548 -0.089215 15 8 0 -2.155926 0.000002 0.218231 16 6 0 -1.467720 1.139618 -0.243118 17 6 0 -1.467726 -1.139617 -0.243120 18 6 0 -0.277728 0.704133 -1.025585 19 8 0 -1.950219 2.219593 0.057876 20 6 0 -0.277729 -0.704138 -1.025581 21 8 0 -1.950233 -2.219589 0.057872 22 1 0 0.142431 1.349096 -1.801448 23 1 0 0.142438 -1.349105 -1.801432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578955 0.8575882 0.6506112 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5837296372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515049994561E-01 A.U. after 13 cycles Convg = 0.2348D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049001 0.000042750 0.000016540 2 6 0.000049353 0.000042339 -0.000016739 3 6 -0.000036031 -0.000234668 0.000042498 4 6 -0.000028872 -0.000013412 0.000143916 5 6 -0.000029032 -0.000012902 -0.000144228 6 6 -0.000036145 -0.000234728 -0.000042251 7 1 0.000001329 -0.000005867 0.000001712 8 1 0.000000635 -0.000004968 -0.000001313 9 1 -0.000006227 0.000032353 -0.000020298 10 1 0.000018474 0.000014351 -0.000005340 11 1 0.000018306 0.000014247 0.000005208 12 1 -0.000006116 0.000031986 0.000020445 13 1 0.000005378 0.000001800 -0.000004785 14 1 0.000005332 0.000001586 0.000004443 15 8 -0.000005365 0.000003909 -0.000000139 16 6 -0.000031233 -0.000063627 0.000028247 17 6 -0.000030957 -0.000064508 -0.000028263 18 6 0.000037471 0.000231907 0.000104156 19 8 0.000002794 0.000008667 -0.000004215 20 6 0.000037602 0.000231864 -0.000104496 21 8 0.000002685 0.000008778 0.000004280 22 1 -0.000008880 -0.000016377 -0.000002201 23 1 -0.000009503 -0.000015481 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234728 RMS 0.000067888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096566 RMS 0.000011844 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02391 0.00030 0.00117 0.00247 0.00298 Eigenvalues --- 0.00379 0.00506 0.00532 0.00653 0.00724 Eigenvalues --- 0.00817 0.00880 0.00947 0.01002 0.01144 Eigenvalues --- 0.01186 0.01372 0.01420 0.01438 0.01510 Eigenvalues --- 0.01557 0.01986 0.02041 0.02144 0.02251 Eigenvalues --- 0.02858 0.02944 0.03362 0.03592 0.03755 Eigenvalues --- 0.04465 0.04559 0.05479 0.05665 0.06259 Eigenvalues --- 0.06335 0.07304 0.07795 0.08041 0.12026 Eigenvalues --- 0.14706 0.16633 0.17284 0.22078 0.22147 Eigenvalues --- 0.24587 0.25670 0.25681 0.27295 0.28118 Eigenvalues --- 0.29132 0.32795 0.32805 0.33414 0.33472 Eigenvalues --- 0.35459 0.35848 0.38665 0.39562 0.45546 Eigenvalues --- 0.62197 1.16578 1.17648 Eigenvectors required to have negative eigenvalues: R25 R15 R29 R30 R14 1 0.30676 0.30672 0.21132 0.21125 0.17635 R24 D204 D198 R5 R10 1 0.17629 -0.12750 0.12734 0.12604 0.12597 RFO step: Lambda0=9.812161421D-07 Lambda=-5.58341618D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041169 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87804 -0.00001 0.00000 -0.00004 -0.00004 2.87800 R2 2.81675 -0.00002 0.00000 -0.00004 -0.00004 2.81671 R3 2.12110 0.00001 0.00000 0.00000 0.00000 2.12110 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 5.15623 0.00000 0.00000 -0.00148 -0.00148 5.15475 R6 5.03667 -0.00001 0.00000 0.00083 0.00083 5.03749 R7 2.81675 -0.00002 0.00000 -0.00004 -0.00004 2.81671 R8 2.12110 0.00001 0.00000 0.00000 0.00000 2.12110 R9 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.15622 0.00000 0.00000 -0.00148 -0.00148 5.15474 R11 5.03664 -0.00001 0.00000 0.00086 0.00086 5.03750 R12 2.63205 -0.00002 0.00000 0.00042 0.00042 2.63247 R13 2.08320 -0.00002 0.00000 -0.00003 -0.00003 2.08317 R14 5.35312 0.00000 0.00000 -0.00335 -0.00335 5.34977 R15 4.08796 0.00006 0.00000 -0.00171 -0.00171 4.08625 R16 4.53309 0.00003 0.00000 0.00092 0.00092 4.53401 R17 2.64061 0.00010 0.00000 -0.00022 -0.00022 2.64039 R18 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R19 5.11381 0.00003 0.00000 0.00059 0.00059 5.11441 R20 2.63205 -0.00003 0.00000 0.00042 0.00042 2.63247 R21 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R22 5.11381 0.00003 0.00000 0.00060 0.00060 5.11441 R23 2.08320 -0.00002 0.00000 -0.00003 -0.00003 2.08317 R24 5.35310 0.00000 0.00000 -0.00336 -0.00336 5.34974 R25 4.08795 0.00006 0.00000 -0.00170 -0.00170 4.08624 R26 4.53310 0.00003 0.00000 0.00092 0.00092 4.53402 R27 5.14355 0.00000 0.00000 -0.00117 -0.00117 5.14238 R28 5.14353 0.00000 0.00000 -0.00120 -0.00120 5.14233 R29 4.84151 0.00002 0.00000 -0.00231 -0.00231 4.83921 R30 4.84149 0.00002 0.00000 -0.00229 -0.00229 4.83920 R31 2.66257 -0.00001 0.00000 0.00000 0.00000 2.66256 R32 2.66257 -0.00001 0.00000 -0.00001 -0.00001 2.66256 R33 2.81435 -0.00003 0.00000 -0.00012 -0.00012 2.81423 R34 2.30651 0.00001 0.00000 0.00003 0.00003 2.30654 R35 2.81435 -0.00003 0.00000 -0.00012 -0.00012 2.81423 R36 2.30651 0.00001 0.00000 0.00003 0.00003 2.30654 R37 2.66125 -0.00005 0.00000 0.00037 0.00037 2.66162 R38 2.06532 -0.00001 0.00000 0.00003 0.00003 2.06535 R39 2.06531 -0.00001 0.00000 0.00004 0.00004 2.06535 A1 1.98208 0.00001 0.00000 -0.00010 -0.00010 1.98198 A2 1.91887 -0.00001 0.00000 0.00003 0.00003 1.91891 A3 1.90374 0.00000 0.00000 0.00005 0.00005 1.90378 A4 1.54977 0.00000 0.00000 0.00003 0.00003 1.54980 A5 1.79309 -0.00001 0.00000 -0.00012 -0.00012 1.79297 A6 1.92129 0.00001 0.00000 0.00001 0.00001 1.92130 A7 1.87542 -0.00002 0.00000 0.00005 0.00005 1.87547 A8 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85769 A9 0.96968 0.00000 0.00000 -0.00004 -0.00004 0.96964 A10 2.75956 0.00000 0.00000 -0.00012 -0.00012 2.75944 A11 2.57695 0.00000 0.00000 0.00006 0.00006 2.57701 A12 1.98208 0.00001 0.00000 -0.00010 -0.00010 1.98198 A13 1.91887 -0.00001 0.00000 0.00003 0.00003 1.91891 A14 1.90374 0.00000 0.00000 0.00004 0.00004 1.90379 A15 1.54977 0.00000 0.00000 0.00004 0.00004 1.54982 A16 1.79309 -0.00001 0.00000 -0.00009 -0.00009 1.79300 A17 1.92129 0.00001 0.00000 0.00001 0.00001 1.92130 A18 1.87542 -0.00002 0.00000 0.00005 0.00005 1.87547 A19 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85769 A20 0.96967 0.00000 0.00000 -0.00005 -0.00005 0.96962 A21 2.75956 0.00000 0.00000 -0.00013 -0.00013 2.75943 A22 2.57694 0.00000 0.00000 0.00003 0.00003 2.57698 A23 2.09326 0.00001 0.00000 -0.00024 -0.00024 2.09302 A24 2.02903 0.00000 0.00000 0.00003 0.00003 2.02906 A25 2.19684 -0.00002 0.00000 0.00042 0.00042 2.19725 A26 2.09388 0.00000 0.00000 0.00003 0.00003 2.09391 A27 1.36740 0.00000 0.00000 0.00044 0.00044 1.36784 A28 2.15844 -0.00001 0.00000 0.00079 0.00079 2.15923 A29 1.49546 -0.00001 0.00000 -0.00038 -0.00038 1.49508 A30 1.42465 -0.00001 0.00000 -0.00039 -0.00039 1.42426 A31 0.87476 -0.00001 0.00000 0.00039 0.00039 0.87515 A32 2.06343 -0.00001 0.00000 -0.00017 -0.00017 2.06326 A33 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A34 2.10003 0.00001 0.00000 0.00009 0.00009 2.10012 A35 1.57281 -0.00001 0.00000 0.00006 0.00006 1.57287 A36 2.07187 0.00000 0.00000 0.00036 0.00036 2.07224 A37 2.06343 -0.00001 0.00000 -0.00017 -0.00017 2.06326 A38 2.10003 0.00001 0.00000 0.00009 0.00009 2.10012 A39 1.57282 -0.00001 0.00000 0.00006 0.00006 1.57287 A40 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A41 2.07187 0.00000 0.00000 0.00037 0.00037 2.07224 A42 2.09326 0.00001 0.00000 -0.00024 -0.00024 2.09302 A43 2.02903 0.00000 0.00000 0.00003 0.00003 2.02906 A44 2.19684 -0.00002 0.00000 0.00042 0.00042 2.19726 A45 2.09389 0.00000 0.00000 0.00003 0.00003 2.09392 A46 1.36740 0.00000 0.00000 0.00045 0.00045 1.36785 A47 2.15844 -0.00001 0.00000 0.00079 0.00079 2.15923 A48 1.49546 -0.00001 0.00000 -0.00039 -0.00039 1.49507 A49 1.42464 -0.00001 0.00000 -0.00037 -0.00037 1.42427 A50 0.87477 -0.00001 0.00000 0.00039 0.00039 0.87516 A51 1.88432 -0.00001 0.00000 0.00002 0.00002 1.88434 A52 2.06889 0.00000 0.00000 -0.00034 -0.00034 2.06855 A53 1.84607 -0.00001 0.00000 -0.00005 -0.00005 1.84602 A54 1.90266 0.00000 0.00000 0.00004 0.00004 1.90271 A55 2.02844 0.00000 0.00000 -0.00004 -0.00004 2.02840 A56 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A57 2.06888 0.00000 0.00000 -0.00033 -0.00033 2.06855 A58 1.84608 -0.00001 0.00000 -0.00005 -0.00005 1.84603 A59 1.90266 0.00000 0.00000 0.00004 0.00004 1.90271 A60 2.02844 0.00000 0.00000 -0.00004 -0.00004 2.02840 A61 2.35204 0.00000 0.00000 0.00000 0.00000 2.35204 A62 0.95463 -0.00001 0.00000 0.00009 0.00009 0.95472 A63 0.86035 -0.00001 0.00000 0.00033 0.00033 0.86068 A64 2.31937 -0.00002 0.00000 -0.00070 -0.00070 2.31867 A65 1.59182 0.00000 0.00000 -0.00003 -0.00003 1.59179 A66 1.34975 -0.00001 0.00000 0.00020 0.00019 1.34994 A67 0.84555 -0.00001 0.00000 0.00020 0.00020 0.84576 A68 1.42505 -0.00001 0.00000 -0.00084 -0.00084 1.42421 A69 1.56878 0.00001 0.00000 -0.00006 -0.00006 1.56872 A70 2.07959 -0.00002 0.00000 0.00126 0.00126 2.08085 A71 0.88501 0.00000 0.00000 0.00027 0.00027 0.88528 A72 1.87757 0.00000 0.00000 0.00001 0.00001 1.87758 A73 0.98237 -0.00001 0.00000 0.00030 0.00030 0.98268 A74 2.54986 -0.00001 0.00000 -0.00042 -0.00042 2.54944 A75 1.73324 0.00000 0.00000 0.00002 0.00002 1.73327 A76 0.91601 0.00000 0.00000 0.00088 0.00088 0.91689 A77 1.56919 -0.00001 0.00000 -0.00077 -0.00077 1.56842 A78 2.31761 0.00000 0.00000 0.00025 0.00025 2.31787 A79 1.28867 0.00000 0.00000 0.00106 0.00106 1.28973 A80 1.86754 0.00001 0.00000 -0.00005 -0.00005 1.86749 A81 2.10319 0.00000 0.00000 0.00008 0.00008 2.10327 A82 2.20202 0.00000 0.00000 -0.00033 -0.00033 2.20169 A83 0.95463 -0.00001 0.00000 0.00009 0.00009 0.95472 A84 0.86035 -0.00001 0.00000 0.00033 0.00033 0.86068 A85 2.31938 -0.00002 0.00000 -0.00069 -0.00069 2.31868 A86 1.59182 0.00000 0.00000 -0.00004 -0.00004 1.59178 A87 0.88502 0.00000 0.00000 0.00027 0.00027 0.88529 A88 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A89 1.34975 -0.00001 0.00000 0.00020 0.00020 1.34995 A90 0.84555 -0.00001 0.00000 0.00021 0.00021 0.84576 A91 1.42506 -0.00001 0.00000 -0.00084 -0.00084 1.42422 A92 1.56878 0.00001 0.00000 -0.00005 -0.00005 1.56872 A93 2.07958 -0.00002 0.00000 0.00127 0.00127 2.08084 A94 0.98237 -0.00001 0.00000 0.00031 0.00031 0.98268 A95 2.54986 -0.00001 0.00000 -0.00039 -0.00039 2.54947 A96 1.73324 0.00000 0.00000 0.00000 0.00000 1.73324 A97 0.91600 0.00000 0.00000 0.00090 0.00090 0.91690 A98 1.56919 -0.00001 0.00000 -0.00075 -0.00075 1.56844 A99 2.31761 0.00000 0.00000 0.00025 0.00025 2.31786 A100 1.28867 0.00000 0.00000 0.00105 0.00105 1.28972 A101 1.86754 0.00001 0.00000 -0.00005 -0.00005 1.86749 A102 2.10319 0.00000 0.00000 0.00008 0.00008 2.10327 A103 2.20202 0.00000 0.00000 -0.00033 -0.00033 2.20169 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.16127 0.00001 0.00000 -0.00005 -0.00005 2.16122 D3 -2.09102 0.00001 0.00000 -0.00005 -0.00005 -2.09107 D4 0.82547 0.00002 0.00000 -0.00014 -0.00014 0.82533 D5 1.15476 0.00001 0.00000 0.00003 0.00003 1.15478 D6 -2.16128 -0.00001 0.00000 0.00002 0.00002 -2.16126 D7 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 2.03089 0.00000 0.00000 -0.00001 -0.00001 2.03088 D9 -1.33580 0.00001 0.00000 -0.00011 -0.00011 -1.33591 D10 -1.00652 0.00000 0.00000 0.00006 0.00006 -1.00646 D11 2.09101 -0.00001 0.00000 0.00001 0.00001 2.09102 D12 -2.03090 0.00000 0.00000 -0.00002 -0.00002 -2.03093 D13 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D14 2.91649 0.00000 0.00000 -0.00012 -0.00012 2.91637 D15 -3.03741 0.00000 0.00000 0.00005 0.00005 -3.03736 D16 -0.82548 -0.00002 0.00000 0.00012 0.00012 -0.82536 D17 1.33580 -0.00001 0.00000 0.00009 0.00009 1.33588 D18 -2.91649 0.00000 0.00000 0.00009 0.00009 -2.91640 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D20 0.32929 0.00000 0.00000 0.00016 0.00016 0.32945 D21 -1.15476 -0.00001 0.00000 -0.00006 -0.00006 -1.15482 D22 1.00651 0.00000 0.00000 -0.00009 -0.00009 1.00642 D23 3.03741 0.00000 0.00000 -0.00009 -0.00009 3.03732 D24 -0.32929 0.00000 0.00000 -0.00019 -0.00019 -0.32947 D25 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D26 0.56131 -0.00001 0.00000 0.00095 0.00095 0.56226 D27 -2.96525 0.00002 0.00000 0.00047 0.00047 -2.96479 D28 -1.13858 0.00000 0.00000 0.00023 0.00023 -1.13835 D29 2.72127 -0.00001 0.00000 0.00093 0.00093 2.72220 D30 -0.80529 0.00002 0.00000 0.00044 0.00044 -0.80485 D31 1.02138 0.00000 0.00000 0.00020 0.00020 1.02159 D32 -1.54572 -0.00001 0.00000 0.00092 0.00092 -1.54480 D33 1.21090 0.00002 0.00000 0.00044 0.00044 1.21134 D34 3.03758 0.00000 0.00000 0.00020 0.00020 3.03778 D35 1.55343 0.00001 0.00000 -0.00004 -0.00004 1.55340 D36 2.64289 0.00000 0.00000 0.00007 0.00007 2.64296 D37 2.00284 0.00001 0.00000 -0.00040 -0.00040 2.00244 D38 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D39 -0.98670 0.00001 0.00000 0.00007 0.00007 -0.98663 D40 0.10276 0.00000 0.00000 0.00018 0.00018 0.10294 D41 -0.53729 0.00000 0.00000 -0.00030 -0.00030 -0.53759 D42 -2.54013 -0.00001 0.00000 0.00012 0.00012 -2.54001 D43 -0.56130 0.00001 0.00000 -0.00093 -0.00093 -0.56223 D44 2.96526 -0.00002 0.00000 -0.00045 -0.00045 2.96481 D45 1.13859 0.00000 0.00000 -0.00022 -0.00022 1.13837 D46 -2.72126 0.00001 0.00000 -0.00091 -0.00091 -2.72216 D47 0.80530 -0.00002 0.00000 -0.00042 -0.00042 0.80488 D48 -1.02137 0.00000 0.00000 -0.00020 -0.00020 -1.02157 D49 1.54574 0.00001 0.00000 -0.00090 -0.00090 1.54484 D50 -1.21089 -0.00002 0.00000 -0.00042 -0.00042 -1.21131 D51 -3.03756 0.00000 0.00000 -0.00019 -0.00019 -3.03776 D52 -1.55343 -0.00001 0.00000 0.00005 0.00005 -1.55338 D53 -2.64289 0.00000 0.00000 -0.00006 -0.00006 -2.64294 D54 -2.00284 -0.00001 0.00000 0.00045 0.00045 -2.00239 D55 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D56 0.98672 -0.00001 0.00000 -0.00002 -0.00002 0.98670 D57 -0.10273 0.00000 0.00000 -0.00013 -0.00013 -0.10286 D58 0.53731 0.00000 0.00000 0.00038 0.00038 0.53769 D59 2.54015 0.00001 0.00000 -0.00005 -0.00005 2.54010 D60 0.58685 -0.00001 0.00000 0.00096 0.00096 0.58782 D61 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0.00001 0.00000 -0.00150 -0.00150 -2.21818 D171 -0.50849 0.00001 0.00000 -0.00020 -0.00020 -0.50868 D172 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D173 0.44593 0.00000 0.00000 -0.00010 -0.00010 0.44583 D174 -0.90047 0.00000 0.00000 -0.00030 -0.00030 -0.90077 D175 0.00828 0.00000 0.00000 0.00002 0.00002 0.00830 D176 1.86365 -0.00001 0.00000 -0.00100 -0.00100 1.86266 D177 -1.77075 0.00001 0.00000 -0.00159 -0.00159 -1.77234 D178 0.39199 0.00000 0.00000 0.00009 0.00009 0.39208 D179 0.90048 0.00000 0.00000 0.00027 0.00027 0.90074 D180 1.34641 -0.00001 0.00000 0.00018 0.00018 1.34659 D181 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D182 0.90875 -0.00001 0.00000 0.00030 0.00030 0.90906 D183 2.76413 -0.00001 0.00000 -0.00071 -0.00071 2.76341 D184 -0.87027 0.00000 0.00000 -0.00131 -0.00131 -0.87158 D185 -0.51676 0.00001 0.00000 -0.00025 -0.00025 -0.51701 D186 -0.00827 0.00000 0.00000 -0.00007 -0.00007 -0.00834 D187 0.43766 0.00000 0.00000 -0.00016 -0.00016 0.43750 D188 -0.90875 0.00001 0.00000 -0.00035 -0.00035 -0.90910 D189 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D190 1.85538 0.00000 0.00000 -0.00105 -0.00105 1.85433 D191 -1.77902 0.00001 0.00000 -0.00165 -0.00165 -1.78067 D192 -2.37213 0.00001 0.00000 0.00080 0.00080 -2.37134 D193 -1.86365 0.00001 0.00000 0.00097 0.00097 -1.86267 D194 -1.41771 0.00001 0.00000 0.00089 0.00089 -1.41683 D195 -2.76412 0.00001 0.00000 0.00069 0.00069 -2.76343 D196 -1.85537 0.00000 0.00000 0.00101 0.00101 -1.85436 D197 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D198 2.64879 0.00001 0.00000 -0.00060 -0.00060 2.64819 D199 1.26227 0.00000 0.00000 0.00138 0.00138 1.26365 D200 1.77076 -0.00001 0.00000 0.00156 0.00156 1.77232 D201 2.21669 -0.00001 0.00000 0.00147 0.00147 2.21817 D202 0.87029 0.00000 0.00000 0.00128 0.00128 0.87156 D203 1.77904 -0.00001 0.00000 0.00160 0.00160 1.78064 D204 -2.64877 -0.00001 0.00000 0.00058 0.00058 -2.64819 D205 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy= 2.114556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002487 -0.002665 -0.000358 2 6 0 0.002321 -0.002559 1.522614 3 6 0 1.368376 0.019673 2.118523 4 6 0 2.424006 -0.606922 1.460046 5 6 0 2.424160 -0.607002 0.062810 6 6 0 1.368672 0.019514 -0.595970 7 1 0 -0.599061 0.864115 -0.383371 8 1 0 -0.599290 0.864288 1.905376 9 1 0 1.423465 0.194527 3.205540 10 1 0 3.310757 -0.947599 2.015927 11 1 0 3.311035 -0.947738 -0.492836 12 1 0 1.423999 0.194244 -1.682995 13 1 0 -0.511421 -0.934626 -0.368441 14 1 0 -0.511691 -0.934455 1.890716 15 8 0 4.066908 2.184099 0.761419 16 6 0 3.240101 2.132498 -0.378281 17 6 0 3.239879 2.132629 1.900964 18 6 0 1.819520 2.031017 0.056974 19 8 0 3.806370 2.186640 -1.458186 20 6 0 1.819382 2.031099 1.465444 21 8 0 3.805938 2.186893 2.980973 22 1 0 1.014482 2.392510 -0.587811 23 1 0 1.014221 2.392670 2.110030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522972 0.000000 3 C 2.521072 1.490539 0.000000 4 C 2.891654 2.496743 1.393043 0.000000 5 C 2.496740 2.891658 2.394443 1.397237 0.000000 6 C 1.490539 2.521071 2.714493 2.394443 1.393043 7 H 1.122438 2.178432 3.292926 3.834198 3.391626 8 H 2.178431 1.122438 2.151863 3.391622 3.834188 9 H 3.512242 2.211500 1.102368 2.165675 3.394200 10 H 3.987850 3.475946 2.172322 1.100632 2.171803 11 H 3.475944 3.987855 3.395439 2.171803 1.100632 12 H 2.211501 3.512240 3.805931 3.394200 2.165676 13 H 1.126116 2.169970 3.260262 3.473829 2.985122 14 H 2.169971 1.126116 2.120591 2.985142 3.473858 15 O 4.677794 4.677794 3.715985 3.313156 3.313143 16 C 3.896652 4.319154 3.768477 3.398512 2.892262 17 C 4.319168 3.896660 2.830979 2.892265 3.398498 18 C 2.727775 3.096085 2.915307 3.048399 2.706430 19 O 4.624699 5.305520 4.840703 4.269777 3.468193 20 C 3.096106 2.727772 2.162349 2.706428 3.048395 21 O 5.305537 4.624717 3.373777 3.468191 4.269758 22 H 2.665727 3.348839 3.616606 3.895776 3.377510 23 H 3.348876 2.665731 2.399294 3.377503 3.895776 6 7 8 9 10 6 C 0.000000 7 H 2.151865 0.000000 8 H 3.292909 2.288747 0.000000 9 H 3.805931 4.173637 2.496107 0.000000 10 H 3.395439 4.932100 4.310873 2.506292 0.000000 11 H 2.172323 4.310875 4.932089 4.306469 2.508764 12 H 1.102368 2.496101 4.173615 4.888535 4.306471 13 H 2.120590 1.800936 2.900699 4.218069 4.504933 14 H 3.260280 2.900683 1.800935 2.597728 3.824520 15 O 3.715967 4.982385 4.982363 4.113382 3.457323 16 C 2.830961 4.043265 4.643745 4.460905 3.901823 17 C 3.768468 4.643789 4.043257 2.959310 3.083187 18 C 2.162347 2.721230 3.260135 3.666472 3.864380 19 O 3.373755 4.723571 5.698421 5.603310 4.705161 20 C 2.915311 3.260189 2.721206 2.560797 3.376369 21 O 4.840694 5.698470 4.723582 3.113860 3.316859 22 H 2.399298 2.231885 3.340015 4.403171 4.817537 23 H 3.616621 3.340091 2.231872 2.489871 4.054667 11 12 13 14 15 11 H 0.000000 12 H 2.506294 0.000000 13 H 3.824502 2.597740 0.000000 14 H 4.504967 4.218088 2.259157 0.000000 15 O 3.457297 4.113350 5.653682 5.653694 0.000000 16 C 3.083182 2.959280 4.845748 5.350747 1.408967 17 C 3.901795 4.460888 5.350748 4.845760 1.408967 18 C 3.376372 2.560793 3.795958 4.194183 2.360176 19 O 3.316863 3.113819 5.438121 6.293014 2.234845 20 C 3.864370 3.666474 4.194198 3.795954 2.360176 21 O 4.705124 5.603292 6.293015 5.438142 2.234845 22 H 4.054681 2.489881 3.666925 4.420520 3.343824 23 H 4.817530 4.403185 4.420554 3.666915 3.343823 16 17 18 19 20 16 C 0.000000 17 C 2.279245 0.000000 18 C 1.489227 2.329816 0.000000 19 O 1.220568 3.407010 2.503498 0.000000 20 C 2.329817 1.489227 1.408469 3.538350 0.000000 21 O 3.407009 1.220568 3.538350 4.439158 2.503498 22 H 2.250531 3.348721 1.092937 2.931650 2.234801 23 H 3.348720 2.250530 2.234802 4.535495 1.092937 21 22 23 21 O 0.000000 22 H 4.535495 0.000000 23 H 2.931649 2.697841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401699 0.761493 -0.515841 2 6 0 2.401695 -0.761479 -0.515865 3 6 0 1.303451 -1.357250 0.296922 4 6 0 0.846154 -0.698632 1.436075 5 6 0 0.846146 0.698604 1.436084 6 6 0 1.303440 1.357243 0.296941 7 1 0 2.352485 1.144397 -1.569800 8 1 0 2.352455 -1.144349 -1.569835 9 1 0 1.153369 -2.444272 0.191683 10 1 0 0.349098 -1.254404 2.245669 11 1 0 0.349079 1.254359 2.245684 12 1 0 1.153346 2.444264 0.191715 13 1 0 3.376287 1.129575 -0.088253 14 1 0 3.376291 -1.129581 -0.088313 15 8 0 -2.154908 0.000006 0.218481 16 6 0 -1.466971 1.139626 -0.243253 17 6 0 -1.466980 -1.139619 -0.243252 18 6 0 -0.277305 0.704232 -1.026149 19 8 0 -1.949471 2.219585 0.057857 20 6 0 -0.277311 -0.704237 -1.026149 21 8 0 -1.949489 -2.219574 0.057862 22 1 0 0.142218 1.348916 -1.802612 23 1 0 0.142203 -1.348925 -1.802613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8581009 0.6509567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224248643 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048008428E-01 A.U. after 11 cycles Convg = 0.5153D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000784 0.000002786 0.000001827 2 6 -0.000000735 0.000002792 -0.000001644 3 6 -0.000018041 0.000010566 0.000009623 4 6 0.000014200 -0.000005598 -0.000006818 5 6 0.000014074 -0.000005456 0.000006767 6 6 -0.000018011 0.000010346 -0.000009515 7 1 0.000003038 -0.000003778 0.000002949 8 1 0.000002905 -0.000003679 -0.000002889 9 1 -0.000000293 0.000000216 -0.000000704 10 1 -0.000000386 -0.000000657 0.000000716 11 1 -0.000000437 -0.000000692 -0.000000763 12 1 -0.000000292 0.000000191 0.000000688 13 1 0.000001046 -0.000000236 0.000001081 14 1 0.000001138 -0.000000372 -0.000001260 15 8 0.000000263 -0.000000929 0.000000014 16 6 0.000004423 0.000001488 0.000006124 17 6 0.000004504 0.000001234 -0.000006065 18 6 -0.000005821 -0.000002095 -0.000033667 19 8 0.000000219 -0.000000404 0.000001624 20 6 -0.000005932 -0.000002184 0.000033475 21 8 0.000000182 -0.000000359 -0.000001636 22 1 0.000002444 -0.000001665 0.000001517 23 1 0.000002296 -0.000001517 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033667 RMS 0.000007780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014958 RMS 0.000001600 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02408 0.00030 0.00117 0.00247 0.00303 Eigenvalues --- 0.00379 0.00501 0.00532 0.00653 0.00736 Eigenvalues --- 0.00817 0.00880 0.00946 0.00974 0.01144 Eigenvalues --- 0.01217 0.01372 0.01420 0.01437 0.01510 Eigenvalues --- 0.01557 0.01989 0.02041 0.02145 0.02251 Eigenvalues --- 0.02858 0.02944 0.03362 0.03592 0.03755 Eigenvalues --- 0.04465 0.04561 0.05479 0.05665 0.06259 Eigenvalues --- 0.06334 0.07304 0.07795 0.08041 0.12025 Eigenvalues --- 0.14706 0.16633 0.17284 0.22078 0.22147 Eigenvalues --- 0.24588 0.25670 0.25681 0.27294 0.28121 Eigenvalues --- 0.29131 0.32805 0.32812 0.33414 0.33471 Eigenvalues --- 0.35459 0.35860 0.38664 0.39562 0.45544 Eigenvalues --- 0.62197 1.16578 1.17648 Eigenvectors required to have negative eigenvalues: R15 R25 R29 R30 R14 1 0.30706 0.30705 0.21506 0.21492 0.18180 R24 R5 R10 D204 D198 1 0.18159 0.12898 0.12894 -0.12582 0.12572 RFO step: Lambda0=1.733862887D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002033 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 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R2 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R3 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 5.15475 0.00000 0.00000 0.00010 0.00010 5.15484 R6 5.03749 0.00000 0.00000 0.00007 0.00007 5.03756 R7 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R8 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R9 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.15474 0.00000 0.00000 0.00010 0.00010 5.15484 R11 5.03750 0.00000 0.00000 0.00006 0.00006 5.03756 R12 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 5.34977 0.00000 0.00000 0.00004 0.00004 5.34982 R15 4.08625 0.00000 0.00000 0.00007 0.00007 4.08632 R16 4.53401 0.00000 0.00000 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0.00009 0.00009 -2.42456 D136 -2.35437 0.00000 0.00000 0.00001 0.00001 -2.35436 D137 0.00566 0.00000 0.00000 0.00001 0.00001 0.00566 D138 2.68729 0.00000 0.00000 0.00005 0.00005 2.68735 D139 1.26770 0.00000 0.00000 0.00004 0.00004 1.26774 D140 1.63397 0.00000 0.00000 0.00000 0.00000 1.63397 D141 0.72711 0.00000 0.00000 0.00008 0.00008 0.72719 D142 0.79739 0.00000 0.00000 0.00001 0.00001 0.79739 D143 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D144 -0.44413 0.00000 0.00000 0.00004 0.00004 -0.44409 D145 1.88404 0.00000 0.00000 -0.00003 -0.00003 1.88401 D146 1.51780 0.00000 0.00000 -0.00002 -0.00002 1.51778 D147 2.42464 0.00000 0.00000 -0.00008 -0.00008 2.42456 D148 2.35437 0.00000 0.00000 -0.00002 -0.00002 2.35436 D149 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D150 -2.68729 0.00000 0.00000 -0.00006 -0.00006 -2.68735 D151 -1.26772 0.00000 0.00000 -0.00002 -0.00002 -1.26774 D152 -1.63396 0.00000 0.00000 -0.00001 -0.00001 -1.63397 D153 -0.72712 0.00000 0.00000 -0.00007 -0.00007 -0.72719 D154 -0.79738 0.00000 0.00000 -0.00001 -0.00001 -0.79739 D155 3.12577 0.00000 0.00000 0.00000 0.00000 3.12577 D156 0.44414 0.00000 0.00000 -0.00005 -0.00005 0.44409 D157 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D158 0.50866 0.00000 0.00000 -0.00001 -0.00001 0.50865 D159 0.95450 0.00000 0.00000 0.00000 0.00000 0.95450 D160 -0.39210 0.00000 0.00000 0.00002 0.00002 -0.39208 D161 0.51697 0.00000 0.00000 -0.00001 -0.00001 0.51696 D162 2.37133 0.00000 0.00000 -0.00002 -0.00002 2.37130 D163 -1.26367 0.00000 0.00000 0.00003 0.00003 -1.26364 D164 -0.95452 0.00000 0.00000 0.00001 0.00001 -0.95450 D165 -0.44585 0.00000 0.00000 0.00000 0.00000 -0.44586 D166 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D167 -1.34661 0.00000 0.00000 0.00003 0.00003 -1.34658 D168 -0.43754 0.00000 0.00000 0.00000 0.00000 -0.43754 D169 1.41682 0.00000 0.00000 -0.00002 -0.00002 1.41680 D170 -2.21818 0.00000 0.00000 0.00003 0.00003 -2.21814 D171 -0.50868 0.00000 0.00000 0.00003 0.00003 -0.50865 D172 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D173 0.44583 0.00000 0.00000 0.00002 0.00002 0.44585 D174 -0.90077 0.00000 0.00000 0.00004 0.00004 -0.90073 D175 0.00830 0.00000 0.00000 0.00001 0.00001 0.00832 D176 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D177 -1.77234 0.00000 0.00000 0.00005 0.00005 -1.77229 D178 0.39208 0.00000 0.00000 0.00000 0.00000 0.39208 D179 0.90074 0.00000 0.00000 -0.00002 -0.00002 0.90073 D180 1.34659 0.00000 0.00000 -0.00001 -0.00001 1.34658 D181 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D182 0.90906 0.00000 0.00000 -0.00002 -0.00002 0.90904 D183 2.76341 0.00000 0.00000 -0.00003 -0.00003 2.76338 D184 -0.87158 0.00000 0.00000 0.00002 0.00002 -0.87156 D185 -0.51701 0.00000 0.00000 0.00004 0.00004 -0.51697 D186 -0.00834 0.00000 0.00000 0.00003 0.00003 -0.00832 D187 0.43750 0.00000 0.00000 0.00004 0.00004 0.43754 D188 -0.90910 0.00000 0.00000 0.00006 0.00006 -0.90905 D189 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D190 1.85433 0.00000 0.00000 0.00001 0.00001 1.85434 D191 -1.78067 0.00000 0.00000 0.00006 0.00006 -1.78060 D192 -2.37134 0.00000 0.00000 0.00003 0.00003 -2.37130 D193 -1.86267 0.00000 0.00000 0.00002 0.00002 -1.86266 D194 -1.41683 0.00000 0.00000 0.00003 0.00003 -1.41680 D195 -2.76343 0.00000 0.00000 0.00005 0.00005 -2.76338 D196 -1.85436 0.00000 0.00000 0.00002 0.00002 -1.85434 D197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D198 2.64819 0.00000 0.00000 0.00005 0.00005 2.64824 D199 1.26365 0.00000 0.00000 -0.00002 -0.00002 1.26364 D200 1.77232 0.00000 0.00000 -0.00004 -0.00004 1.77229 D201 2.21817 0.00000 0.00000 -0.00003 -0.00003 2.21814 D202 0.87156 0.00000 0.00000 -0.00001 -0.00001 0.87156 D203 1.78064 0.00000 0.00000 -0.00003 -0.00003 1.78060 D204 -2.64819 0.00000 0.00000 -0.00005 -0.00005 -2.64825 D205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.506669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1261 -DE/DX = 0.0 ! ! R5 R(1,18) 2.7278 -DE/DX = 0.0 ! ! R6 R(1,22) 2.6657 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(2,20) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,23) 2.6657 -DE/DX = 0.0 ! ! R12 R(3,4) 1.393 -DE/DX = 0.0 ! ! R13 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,17) 2.831 -DE/DX = 0.0 ! ! R15 R(3,20) 2.1623 -DE/DX = 0.0 ! ! R16 R(3,23) 2.3993 -DE/DX = 0.0 ! ! R17 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R18 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R19 R(4,20) 2.7064 -DE/DX = 0.0 ! ! R20 R(5,6) 1.393 -DE/DX = 0.0 ! ! R21 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R22 R(5,18) 2.7064 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.831 -DE/DX = 0.0 ! ! R25 R(6,18) 2.1623 -DE/DX = 0.0 ! ! R26 R(6,22) 2.3993 -DE/DX = 0.0 ! ! R27 R(7,18) 2.7212 -DE/DX = 0.0 ! ! R28 R(8,20) 2.7212 -DE/DX = 0.0 ! ! R29 R(9,20) 2.5608 -DE/DX = 0.0 ! ! R30 R(12,18) 2.5608 -DE/DX = 0.0 ! ! R31 R(15,16) 1.409 -DE/DX = 0.0 ! ! R32 R(15,17) 1.409 -DE/DX = 0.0 ! ! R33 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R35 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R36 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R37 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R38 R(18,22) 1.0929 -DE/DX = 0.0 ! ! R39 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9452 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0788 -DE/DX = 0.0 ! ! A4 A(2,1,18) 88.7969 -DE/DX = 0.0 ! ! A5 A(2,1,22) 102.7297 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0825 -DE/DX = 0.0 ! ! A7 A(6,1,13) 107.4566 -DE/DX = 0.0 ! ! A8 A(7,1,13) 106.4381 -DE/DX = 0.0 ! ! A9 A(7,1,22) 55.5563 -DE/DX = 0.0 ! ! A10 A(13,1,18) 158.1042 -DE/DX = 0.0 ! ! A11 A(13,1,22) 147.6516 -DE/DX = 0.0 ! ! A12 A(1,2,3) 113.5591 -DE/DX = 0.0 ! ! A13 A(1,2,8) 109.9452 -DE/DX = 0.0 ! ! A14 A(1,2,14) 109.0789 -DE/DX = 0.0 ! ! A15 A(1,2,20) 88.7979 -DE/DX = 0.0 ! ! A16 A(1,2,23) 102.7313 -DE/DX = 0.0 ! ! A17 A(3,2,8) 110.0824 -DE/DX = 0.0 ! ! A18 A(3,2,14) 107.4567 -DE/DX = 0.0 ! ! A19 A(8,2,14) 106.4379 -DE/DX = 0.0 ! ! A20 A(8,2,23) 55.5554 -DE/DX = 0.0 ! ! A21 A(14,2,20) 158.1038 -DE/DX = 0.0 ! ! A22 A(14,2,23) 147.6498 -DE/DX = 0.0 ! ! A23 A(2,3,4) 119.9215 -DE/DX = 0.0 ! ! A24 A(2,3,9) 116.2567 -DE/DX = 0.0 ! ! A25 A(2,3,17) 125.8933 -DE/DX = 0.0 ! ! A26 A(4,3,9) 119.9725 -DE/DX = 0.0 ! ! A27 A(4,3,17) 78.3715 -DE/DX = 0.0 ! ! A28 A(4,3,23) 123.7145 -DE/DX = 0.0 ! ! A29 A(9,3,17) 85.6618 -DE/DX = 0.0 ! ! A30 A(9,3,23) 81.6041 -DE/DX = 0.0 ! ! A31 A(17,3,23) 50.1425 -DE/DX = 0.0 ! ! A32 A(3,4,5) 118.2161 -DE/DX = 0.0 ! ! A33 A(3,4,10) 120.7319 -DE/DX = 0.0 ! ! A34 A(5,4,10) 120.328 -DE/DX = 0.0 ! ! A35 A(5,4,20) 90.1189 -DE/DX = 0.0 ! ! A36 A(10,4,20) 118.7303 -DE/DX = 0.0 ! ! A37 A(4,5,6) 118.2161 -DE/DX = 0.0 ! ! A38 A(4,5,11) 120.328 -DE/DX = 0.0 ! ! A39 A(4,5,18) 90.1189 -DE/DX = 0.0 ! ! A40 A(6,5,11) 120.732 -DE/DX = 0.0 ! ! A41 A(11,5,18) 118.7304 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9212 -DE/DX = 0.0 ! ! A43 A(1,6,12) 116.2567 -DE/DX = 0.0 ! ! A44 A(1,6,16) 125.8938 -DE/DX = 0.0 ! ! A45 A(5,6,12) 119.9725 -DE/DX = 0.0 ! ! A46 A(5,6,16) 78.3721 -DE/DX = 0.0 ! ! A47 A(5,6,22) 123.7148 -DE/DX = 0.0 ! ! A48 A(12,6,16) 85.661 -DE/DX = 0.0 ! ! A49 A(12,6,22) 81.6045 -DE/DX = 0.0 ! ! A50 A(16,6,22) 50.1428 -DE/DX = 0.0 ! ! A51 A(16,15,17) 107.9646 -DE/DX = 0.0 ! ! A52 A(6,16,15) 118.5194 -DE/DX = 0.0 ! ! A53 A(6,16,19) 105.7693 -DE/DX = 0.0 ! ! A54 A(15,16,18) 109.0171 -DE/DX = 0.0 ! ! A55 A(15,16,19) 116.2187 -DE/DX = 0.0 ! ! A56 A(18,16,19) 134.762 -DE/DX = 0.0 ! ! A57 A(3,17,15) 118.5194 -DE/DX = 0.0 ! ! A58 A(3,17,21) 105.7696 -DE/DX = 0.0 ! ! A59 A(15,17,20) 109.0171 -DE/DX = 0.0 ! ! A60 A(15,17,21) 116.2187 -DE/DX = 0.0 ! ! A61 A(20,17,21) 134.762 -DE/DX = 0.0 ! ! A62 A(1,18,5) 54.7014 -DE/DX = 0.0 ! ! A63 A(1,18,12) 49.3134 -DE/DX = 0.0 ! ! A64 A(1,18,16) 132.8498 -DE/DX = 0.0 ! ! A65 A(1,18,20) 91.2031 -DE/DX = 0.0 ! ! A66 A(5,18,7) 77.3459 -DE/DX = 0.0 ! ! A67 A(5,18,12) 48.4583 -DE/DX = 0.0 ! ! A68 A(5,18,16) 81.6014 -DE/DX = 0.0 ! ! A69 A(5,18,20) 89.881 -DE/DX = 0.0 ! ! A70 A(5,18,22) 119.224 -DE/DX = 0.0 ! ! A71 A(6,18,7) 50.7228 -DE/DX = 0.0 ! ! A72 A(6,18,20) 107.5775 -DE/DX = 0.0 ! ! A73 A(7,18,12) 56.3032 -DE/DX = 0.0 ! ! A74 A(7,18,16) 146.0721 -DE/DX = 0.0 ! ! A75 A(7,18,20) 99.3089 -DE/DX = 0.0 ! ! A76 A(7,18,22) 52.5337 -DE/DX = 0.0 ! ! A77 A(12,18,16) 89.8639 -DE/DX = 0.0 ! ! A78 A(12,18,20) 132.8039 -DE/DX = 0.0 ! ! A79 A(12,18,22) 73.8959 -DE/DX = 0.0 ! ! A80 A(16,18,20) 106.9992 -DE/DX = 0.0 ! ! A81 A(16,18,22) 120.5084 -DE/DX = 0.0 ! ! A82 A(20,18,22) 126.1475 -DE/DX = 0.0 ! ! A83 A(2,20,4) 54.7015 -DE/DX = 0.0 ! ! A84 A(2,20,9) 49.3134 -DE/DX = 0.0 ! ! A85 A(2,20,17) 132.8506 -DE/DX = 0.0 ! ! A86 A(2,20,18) 91.2022 -DE/DX = 0.0 ! ! A87 A(3,20,8) 50.7231 -DE/DX = 0.0 ! ! A88 A(3,20,18) 107.5771 -DE/DX = 0.0 ! ! A89 A(4,20,8) 77.3463 -DE/DX = 0.0 ! ! A90 A(4,20,9) 48.4583 -DE/DX = 0.0 ! ! A91 A(4,20,17) 81.6016 -DE/DX = 0.0 ! ! A92 A(4,20,18) 89.8812 -DE/DX = 0.0 ! ! A93 A(4,20,23) 119.2236 -DE/DX = 0.0 ! ! A94 A(8,20,9) 56.3036 -DE/DX = 0.0 ! ! A95 A(8,20,17) 146.0737 -DE/DX = 0.0 ! ! A96 A(8,20,18) 99.3073 -DE/DX = 0.0 ! ! A97 A(8,20,23) 52.5342 -DE/DX = 0.0 ! ! A98 A(9,20,17) 89.8651 -DE/DX = 0.0 ! ! A99 A(9,20,18) 132.8036 -DE/DX = 0.0 ! ! A100 A(9,20,23) 73.8952 -DE/DX = 0.0 ! ! A101 A(17,20,18) 106.9992 -DE/DX = 0.0 ! ! A102 A(17,20,23) 120.5083 -DE/DX = 0.0 ! ! A103 A(18,20,23) 126.1475 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.8286 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.8094 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) 47.2877 -DE/DX = 0.0 ! ! D5 D(6,1,2,23) 66.1642 -DE/DX = 0.0 ! ! D6 D(7,1,2,3) -123.8312 -DE/DX = 0.0 ! ! D7 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 116.3606 -DE/DX = 0.0 ! ! D9 D(7,1,2,20) -76.5423 -DE/DX = 0.0 ! ! D10 D(7,1,2,23) -57.6658 -DE/DX = 0.0 ! ! D11 D(13,1,2,3) 119.8067 -DE/DX = 0.0 ! ! D12 D(13,1,2,8) -116.3634 -DE/DX = 0.0 ! ! D13 D(13,1,2,14) -0.0014 -DE/DX = 0.0 ! ! D14 D(13,1,2,20) 167.0957 -DE/DX = 0.0 ! ! D15 D(13,1,2,23) -174.0279 -DE/DX = 0.0 ! ! D16 D(18,1,2,3) -47.2894 -DE/DX = 0.0 ! ! D17 D(18,1,2,8) 76.5404 -DE/DX = 0.0 ! ! D18 D(18,1,2,14) -167.0976 -DE/DX = 0.0 ! ! D19 D(18,1,2,20) -0.0005 -DE/DX = 0.0 ! ! D20 D(18,1,2,23) 18.876 -DE/DX = 0.0 ! ! D21 D(22,1,2,3) -66.1663 -DE/DX = 0.0 ! ! D22 D(22,1,2,8) 57.6635 -DE/DX = 0.0 ! ! D23 D(22,1,2,14) 174.0255 -DE/DX = 0.0 ! ! D24 D(22,1,2,20) -18.8774 -DE/DX = 0.0 ! ! D25 D(22,1,2,23) -0.0009 -DE/DX = 0.0 ! ! D26 D(2,1,6,5) 32.215 -DE/DX = 0.0 ! ! D27 D(2,1,6,12) -169.8698 -DE/DX = 0.0 ! ! D28 D(2,1,6,16) -65.2227 -DE/DX = 0.0 ! ! D29 D(7,1,6,5) 155.9703 -DE/DX = 0.0 ! ! D30 D(7,1,6,12) -46.1145 -DE/DX = 0.0 ! ! D31 D(7,1,6,16) 58.5326 -DE/DX = 0.0 ! ! D32 D(13,1,6,5) -88.5105 -DE/DX = 0.0 ! ! D33 D(13,1,6,12) 69.4047 -DE/DX = 0.0 ! ! D34 D(13,1,6,16) 174.0518 -DE/DX = 0.0 ! ! D35 D(2,1,18,5) 89.0031 -DE/DX = 0.0 ! ! D36 D(2,1,18,12) 151.4305 -DE/DX = 0.0 ! ! D37 D(2,1,18,16) 114.7311 -DE/DX = 0.0 ! ! D38 D(2,1,18,20) 0.0009 -DE/DX = 0.0 ! ! D39 D(13,1,18,5) -56.5295 -DE/DX = 0.0 ! ! D40 D(13,1,18,12) 5.8979 -DE/DX = 0.0 ! ! D41 D(13,1,18,16) -30.8015 -DE/DX = 0.0 ! ! D42 D(13,1,18,20) -145.5317 -DE/DX = 0.0 ! ! D43 D(1,2,3,4) -32.2131 -DE/DX = 0.0 ! ! D44 D(1,2,3,9) 169.8714 -DE/DX = 0.0 ! ! D45 D(1,2,3,17) 65.2236 -DE/DX = 0.0 ! ! D46 D(8,2,3,4) -155.9684 -DE/DX = 0.0 ! ! D47 D(8,2,3,9) 46.1162 -DE/DX = 0.0 ! ! D48 D(8,2,3,17) -58.5316 -DE/DX = 0.0 ! ! D49 D(14,2,3,4) 88.5126 -DE/DX = 0.0 ! ! D50 D(14,2,3,9) -69.4029 -DE/DX = 0.0 ! ! D51 D(14,2,3,17) -174.0507 -DE/DX = 0.0 ! ! D52 D(1,2,20,4) -89.0022 -DE/DX = 0.0 ! ! D53 D(1,2,20,9) -151.4296 -DE/DX = 0.0 ! ! D54 D(1,2,20,17) -114.7286 -DE/DX = 0.0 ! ! D55 D(1,2,20,18) 0.0009 -DE/DX = 0.0 ! ! D56 D(14,2,20,4) 56.5339 -DE/DX = 0.0 ! ! D57 D(14,2,20,9) -5.8934 -DE/DX = 0.0 ! ! D58 D(14,2,20,17) 30.8075 -DE/DX = 0.0 ! ! D59 D(14,2,20,18) 145.5371 -DE/DX = 0.0 ! ! D60 D(2,3,4,5) 33.6794 -DE/DX = 0.0 ! ! D61 D(2,3,4,10) -156.0373 -DE/DX = 0.0 ! ! D62 D(9,3,4,5) -169.2275 -DE/DX = 0.0 ! ! D63 D(9,3,4,10) 1.0558 -DE/DX = 0.0 ! ! D64 D(17,3,4,5) -91.2229 -DE/DX = 0.0 ! ! D65 D(17,3,4,10) 79.0604 -DE/DX = 0.0 ! ! D66 D(23,3,4,5) -68.7299 -DE/DX = 0.0 ! ! D67 D(23,3,4,10) 101.5535 -DE/DX = 0.0 ! ! D68 D(2,3,17,15) -84.7793 -DE/DX = 0.0 ! ! D69 D(2,3,17,21) 142.6943 -DE/DX = 0.0 ! ! D70 D(4,3,17,15) 33.887 -DE/DX = 0.0 ! ! D71 D(4,3,17,21) -98.6394 -DE/DX = 0.0 ! ! D72 D(9,3,17,15) 155.6988 -DE/DX = 0.0 ! ! D73 D(9,3,17,21) 23.1723 -DE/DX = 0.0 ! ! D74 D(23,3,17,15) -121.6218 -DE/DX = 0.0 ! ! D75 D(23,3,17,21) 105.8518 -DE/DX = 0.0 ! ! D76 D(20,3,23,2) 115.2555 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D78 D(3,4,5,11) 170.3238 -DE/DX = 0.0 ! ! D79 D(3,4,5,18) 46.3981 -DE/DX = 0.0 ! ! D80 D(10,4,5,6) -170.3243 -DE/DX = 0.0 ! ! D81 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D82 D(10,4,5,18) -123.9259 -DE/DX = 0.0 ! ! D83 D(20,4,5,6) -46.3988 -DE/DX = 0.0 ! ! D84 D(20,4,5,11) 123.9253 -DE/DX = 0.0 ! ! D85 D(20,4,5,18) -0.0004 -DE/DX = 0.0 ! ! D86 D(5,4,20,2) 91.5579 -DE/DX = 0.0 ! ! D87 D(5,4,20,8) 99.5689 -DE/DX = 0.0 ! ! D88 D(5,4,20,9) 155.4604 -DE/DX = 0.0 ! ! D89 D(5,4,20,17) -107.2068 -DE/DX = 0.0 ! ! D90 D(5,4,20,18) 0.0007 -DE/DX = 0.0 ! ! D91 D(5,4,20,23) 132.4343 -DE/DX = 0.0 ! ! D92 D(10,4,20,2) -143.2038 -DE/DX = 0.0 ! ! D93 D(10,4,20,8) -135.1928 -DE/DX = 0.0 ! ! D94 D(10,4,20,9) -79.3013 -DE/DX = 0.0 ! ! D95 D(10,4,20,17) 18.0315 -DE/DX = 0.0 ! ! D96 D(10,4,20,18) 125.239 -DE/DX = 0.0 ! ! D97 D(10,4,20,23) -102.3274 -DE/DX = 0.0 ! ! D98 D(4,5,6,1) -33.6797 -DE/DX = 0.0 ! ! D99 D(4,5,6,12) 169.2276 -DE/DX = 0.0 ! ! D100 D(4,5,6,16) 91.2235 -DE/DX = 0.0 ! ! D101 D(4,5,6,22) 68.7291 -DE/DX = 0.0 ! ! D102 D(11,5,6,1) 156.037 -DE/DX = 0.0 ! ! D103 D(11,5,6,12) -1.0557 -DE/DX = 0.0 ! ! D104 D(11,5,6,16) -79.0598 -DE/DX = 0.0 ! ! D105 D(11,5,6,22) -101.5542 -DE/DX = 0.0 ! ! D106 D(4,5,18,1) -91.5577 -DE/DX = 0.0 ! ! D107 D(4,5,18,7) -99.5692 -DE/DX = 0.0 ! ! D108 D(4,5,18,12) -155.4604 -DE/DX = 0.0 ! ! D109 D(4,5,18,16) 107.2083 -DE/DX = 0.0 ! ! D110 D(4,5,18,20) 0.0007 -DE/DX = 0.0 ! ! D111 D(4,5,18,22) -132.4328 -DE/DX = 0.0 ! ! D112 D(11,5,18,1) 143.2039 -DE/DX = 0.0 ! ! D113 D(11,5,18,7) 135.1925 -DE/DX = 0.0 ! ! D114 D(11,5,18,12) 79.3012 -DE/DX = 0.0 ! ! D115 D(11,5,18,16) -18.03 -DE/DX = 0.0 ! ! D116 D(11,5,18,20) -125.2377 -DE/DX = 0.0 ! ! D117 D(11,5,18,22) 102.3289 -DE/DX = 0.0 ! ! D118 D(1,6,16,15) 84.7808 -DE/DX = 0.0 ! ! D119 D(1,6,16,19) -142.693 -DE/DX = 0.0 ! ! D120 D(5,6,16,15) -33.8856 -DE/DX = 0.0 ! ! D121 D(5,6,16,19) 98.6405 -DE/DX = 0.0 ! ! D122 D(12,6,16,15) -155.6975 -DE/DX = 0.0 ! ! D123 D(12,6,16,19) -23.1714 -DE/DX = 0.0 ! ! D124 D(22,6,16,15) 121.6219 -DE/DX = 0.0 ! ! D125 D(22,6,16,19) -105.852 -DE/DX = 0.0 ! ! D126 D(18,6,22,1) -115.2566 -DE/DX = 0.0 ! ! D127 D(17,15,16,6) -53.227 -DE/DX = 0.0 ! ! D128 D(17,15,16,18) -0.527 -DE/DX = 0.0 ! ! D129 D(17,15,16,19) 179.0119 -DE/DX = 0.0 ! ! D130 D(16,15,17,3) 53.2264 -DE/DX = 0.0 ! ! D131 D(16,15,17,20) 0.527 -DE/DX = 0.0 ! ! D132 D(16,15,17,21) -179.012 -DE/DX = 0.0 ! ! D133 D(15,16,18,1) -107.9484 -DE/DX = 0.0 ! ! D134 D(15,16,18,5) -86.9629 -DE/DX = 0.0 ! ! D135 D(15,16,18,7) -138.9222 -DE/DX = 0.0 ! ! D136 D(15,16,18,12) -134.8954 -DE/DX = 0.0 ! ! D137 D(15,16,18,20) 0.3241 -DE/DX = 0.0 ! ! D138 D(15,16,18,22) 153.9706 -DE/DX = 0.0 ! ! D139 D(19,16,18,1) 72.6341 -DE/DX = 0.0 ! ! D140 D(19,16,18,5) 93.6196 -DE/DX = 0.0 ! ! D141 D(19,16,18,7) 41.6603 -DE/DX = 0.0 ! ! D142 D(19,16,18,12) 45.687 -DE/DX = 0.0 ! ! D143 D(19,16,18,20) -179.0934 -DE/DX = 0.0 ! ! D144 D(19,16,18,22) -25.4469 -DE/DX = 0.0 ! ! D145 D(15,17,20,2) 107.9477 -DE/DX = 0.0 ! ! D146 D(15,17,20,4) 86.9634 -DE/DX = 0.0 ! ! D147 D(15,17,20,8) 138.9216 -DE/DX = 0.0 ! ! D148 D(15,17,20,9) 134.8957 -DE/DX = 0.0 ! ! D149 D(15,17,20,18) -0.324 -DE/DX = 0.0 ! ! D150 D(15,17,20,23) -153.9704 -DE/DX = 0.0 ! ! D151 D(21,17,20,2) -72.6348 -DE/DX = 0.0 ! ! D152 D(21,17,20,4) -93.6191 -DE/DX = 0.0 ! ! D153 D(21,17,20,8) -41.6609 -DE/DX = 0.0 ! ! D154 D(21,17,20,9) -45.6868 -DE/DX = 0.0 ! ! D155 D(21,17,20,18) 179.0935 -DE/DX = 0.0 ! ! D156 D(21,17,20,23) 25.4471 -DE/DX = 0.0 ! ! D157 D(1,18,20,2) -0.0005 -DE/DX = 0.0 ! ! D158 D(1,18,20,3) 29.144 -DE/DX = 0.0 ! ! D159 D(1,18,20,4) 54.689 -DE/DX = 0.0 ! ! D160 D(1,18,20,8) -22.4657 -DE/DX = 0.0 ! ! D161 D(1,18,20,9) 29.6204 -DE/DX = 0.0 ! ! D162 D(1,18,20,17) 135.8671 -DE/DX = 0.0 ! ! D163 D(1,18,20,23) -72.4028 -DE/DX = 0.0 ! ! D164 D(5,18,20,2) -54.6898 -DE/DX = 0.0 ! ! D165 D(5,18,20,3) -25.5454 -DE/DX = 0.0 ! ! D166 D(5,18,20,4) -0.0004 -DE/DX = 0.0 ! ! D167 D(5,18,20,8) -77.155 -DE/DX = 0.0 ! ! D168 D(5,18,20,9) -25.069 -DE/DX = 0.0 ! ! D169 D(5,18,20,17) 81.1778 -DE/DX = 0.0 ! ! D170 D(5,18,20,23) -127.0921 -DE/DX = 0.0 ! ! D171 D(6,18,20,2) -29.1453 -DE/DX = 0.0 ! ! D172 D(6,18,20,3) -0.0008 -DE/DX = 0.0 ! ! D173 D(6,18,20,4) 25.5442 -DE/DX = 0.0 ! ! D174 D(6,18,20,8) -51.6105 -DE/DX = 0.0 ! ! D175 D(6,18,20,9) 0.4756 -DE/DX = 0.0 ! ! D176 D(6,18,20,17) 106.7223 -DE/DX = 0.0 ! ! D177 D(6,18,20,23) -101.5476 -DE/DX = 0.0 ! ! D178 D(7,18,20,2) 22.4643 -DE/DX = 0.0 ! ! D179 D(7,18,20,3) 51.6088 -DE/DX = 0.0 ! ! D180 D(7,18,20,4) 77.1538 -DE/DX = 0.0 ! ! D181 D(7,18,20,8) -0.0008 -DE/DX = 0.0 ! ! D182 D(7,18,20,9) 52.0852 -DE/DX = 0.0 ! ! D183 D(7,18,20,17) 158.3319 -DE/DX = 0.0 ! ! D184 D(7,18,20,23) -49.9379 -DE/DX = 0.0 ! ! D185 D(12,18,20,2) -29.6225 -DE/DX = 0.0 ! ! D186 D(12,18,20,3) -0.4781 -DE/DX = 0.0 ! ! D187 D(12,18,20,4) 25.0669 -DE/DX = 0.0 ! ! D188 D(12,18,20,8) -52.0877 -DE/DX = 0.0 ! ! D189 D(12,18,20,9) -0.0016 -DE/DX = 0.0 ! ! D190 D(12,18,20,17) 106.2451 -DE/DX = 0.0 ! ! D191 D(12,18,20,23) -102.0248 -DE/DX = 0.0 ! ! D192 D(16,18,20,2) -135.8677 -DE/DX = 0.0 ! ! D193 D(16,18,20,3) -106.7232 -DE/DX = 0.0 ! ! D194 D(16,18,20,4) -81.1782 -DE/DX = 0.0 ! ! D195 D(16,18,20,8) -158.3329 -DE/DX = 0.0 ! ! D196 D(16,18,20,9) -106.2468 -DE/DX = 0.0 ! ! D197 D(16,18,20,17) -0.0001 -DE/DX = 0.0 ! ! D198 D(16,18,20,23) 151.7301 -DE/DX = 0.0 ! ! D199 D(22,18,20,2) 72.4021 -DE/DX = 0.0 ! ! D200 D(22,18,20,3) 101.5465 -DE/DX = 0.0 ! ! D201 D(22,18,20,4) 127.0915 -DE/DX = 0.0 ! ! D202 D(22,18,20,8) 49.9369 -DE/DX = 0.0 ! ! D203 D(22,18,20,9) 102.0229 -DE/DX = 0.0 ! ! D204 D(22,18,20,17) -151.7303 -DE/DX = 0.0 ! ! D205 D(22,18,20,23) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002487 -0.002665 -0.000358 2 6 0 0.002321 -0.002559 1.522614 3 6 0 1.368376 0.019673 2.118523 4 6 0 2.424006 -0.606922 1.460046 5 6 0 2.424160 -0.607002 0.062810 6 6 0 1.368672 0.019514 -0.595970 7 1 0 -0.599061 0.864115 -0.383371 8 1 0 -0.599290 0.864288 1.905376 9 1 0 1.423465 0.194527 3.205540 10 1 0 3.310757 -0.947599 2.015927 11 1 0 3.311035 -0.947738 -0.492836 12 1 0 1.423999 0.194244 -1.682995 13 1 0 -0.511421 -0.934626 -0.368441 14 1 0 -0.511691 -0.934455 1.890716 15 8 0 4.066908 2.184099 0.761419 16 6 0 3.240101 2.132498 -0.378281 17 6 0 3.239879 2.132629 1.900964 18 6 0 1.819520 2.031017 0.056974 19 8 0 3.806370 2.186640 -1.458186 20 6 0 1.819382 2.031099 1.465444 21 8 0 3.805938 2.186893 2.980973 22 1 0 1.014482 2.392510 -0.587811 23 1 0 1.014221 2.392670 2.110030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522972 0.000000 3 C 2.521072 1.490539 0.000000 4 C 2.891654 2.496743 1.393043 0.000000 5 C 2.496740 2.891658 2.394443 1.397237 0.000000 6 C 1.490539 2.521071 2.714493 2.394443 1.393043 7 H 1.122438 2.178432 3.292926 3.834198 3.391626 8 H 2.178431 1.122438 2.151863 3.391622 3.834188 9 H 3.512242 2.211500 1.102368 2.165675 3.394200 10 H 3.987850 3.475946 2.172322 1.100632 2.171803 11 H 3.475944 3.987855 3.395439 2.171803 1.100632 12 H 2.211501 3.512240 3.805931 3.394200 2.165676 13 H 1.126116 2.169970 3.260262 3.473829 2.985122 14 H 2.169971 1.126116 2.120591 2.985142 3.473858 15 O 4.677794 4.677794 3.715985 3.313156 3.313143 16 C 3.896652 4.319154 3.768477 3.398512 2.892262 17 C 4.319168 3.896660 2.830979 2.892265 3.398498 18 C 2.727775 3.096085 2.915307 3.048399 2.706430 19 O 4.624699 5.305520 4.840703 4.269777 3.468193 20 C 3.096106 2.727772 2.162349 2.706428 3.048395 21 O 5.305537 4.624717 3.373777 3.468191 4.269758 22 H 2.665727 3.348839 3.616606 3.895776 3.377510 23 H 3.348876 2.665731 2.399294 3.377503 3.895776 6 7 8 9 10 6 C 0.000000 7 H 2.151865 0.000000 8 H 3.292909 2.288747 0.000000 9 H 3.805931 4.173637 2.496107 0.000000 10 H 3.395439 4.932100 4.310873 2.506292 0.000000 11 H 2.172323 4.310875 4.932089 4.306469 2.508764 12 H 1.102368 2.496101 4.173615 4.888535 4.306471 13 H 2.120590 1.800936 2.900699 4.218069 4.504933 14 H 3.260280 2.900683 1.800935 2.597728 3.824520 15 O 3.715967 4.982385 4.982363 4.113382 3.457323 16 C 2.830961 4.043265 4.643745 4.460905 3.901823 17 C 3.768468 4.643789 4.043257 2.959310 3.083187 18 C 2.162347 2.721230 3.260135 3.666472 3.864380 19 O 3.373755 4.723571 5.698421 5.603310 4.705161 20 C 2.915311 3.260189 2.721206 2.560797 3.376369 21 O 4.840694 5.698470 4.723582 3.113860 3.316859 22 H 2.399298 2.231885 3.340015 4.403171 4.817537 23 H 3.616621 3.340091 2.231872 2.489871 4.054667 11 12 13 14 15 11 H 0.000000 12 H 2.506294 0.000000 13 H 3.824502 2.597740 0.000000 14 H 4.504967 4.218088 2.259157 0.000000 15 O 3.457297 4.113350 5.653682 5.653694 0.000000 16 C 3.083182 2.959280 4.845748 5.350747 1.408967 17 C 3.901795 4.460888 5.350748 4.845760 1.408967 18 C 3.376372 2.560793 3.795958 4.194183 2.360176 19 O 3.316863 3.113819 5.438121 6.293014 2.234845 20 C 3.864370 3.666474 4.194198 3.795954 2.360176 21 O 4.705124 5.603292 6.293015 5.438142 2.234845 22 H 4.054681 2.489881 3.666925 4.420520 3.343824 23 H 4.817530 4.403185 4.420554 3.666915 3.343823 16 17 18 19 20 16 C 0.000000 17 C 2.279245 0.000000 18 C 1.489227 2.329816 0.000000 19 O 1.220568 3.407010 2.503498 0.000000 20 C 2.329817 1.489227 1.408469 3.538350 0.000000 21 O 3.407009 1.220568 3.538350 4.439158 2.503498 22 H 2.250531 3.348721 1.092937 2.931650 2.234801 23 H 3.348720 2.250530 2.234802 4.535495 1.092937 21 22 23 21 O 0.000000 22 H 4.535495 0.000000 23 H 2.931649 2.697841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401699 0.761493 -0.515841 2 6 0 2.401695 -0.761479 -0.515865 3 6 0 1.303451 -1.357250 0.296922 4 6 0 0.846154 -0.698632 1.436075 5 6 0 0.846146 0.698604 1.436084 6 6 0 1.303440 1.357243 0.296941 7 1 0 2.352485 1.144397 -1.569800 8 1 0 2.352455 -1.144349 -1.569835 9 1 0 1.153369 -2.444272 0.191683 10 1 0 0.349098 -1.254404 2.245669 11 1 0 0.349079 1.254359 2.245684 12 1 0 1.153346 2.444264 0.191715 13 1 0 3.376287 1.129575 -0.088253 14 1 0 3.376291 -1.129581 -0.088313 15 8 0 -2.154908 0.000006 0.218481 16 6 0 -1.466971 1.139626 -0.243253 17 6 0 -1.466980 -1.139619 -0.243252 18 6 0 -0.277305 0.704232 -1.026149 19 8 0 -1.949471 2.219585 0.057857 20 6 0 -0.277311 -0.704237 -1.026149 21 8 0 -1.949489 -2.219574 0.057862 22 1 0 0.142218 1.348916 -1.802612 23 1 0 0.142203 -1.348925 -1.802613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8581009 0.6509567 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083416 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847286 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900623 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258672 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678882 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206893 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265263 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206894 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken atomic charges: 1 1 C -0.140039 2 C -0.140039 3 C -0.083415 4 C -0.150352 5 C -0.150352 6 C -0.083416 7 H 0.090103 8 H 0.090102 9 H 0.138722 10 H 0.152714 11 H 0.152714 12 H 0.138723 13 H 0.099377 14 H 0.099377 15 O -0.258672 16 C 0.321118 17 C 0.321118 18 C -0.206893 19 O -0.265263 20 C -0.206894 21 O -0.265263 22 H 0.173265 23 H 0.173265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049441 2 C 0.049441 3 C 0.055307 4 C 0.002362 5 C 0.002362 6 C 0.055306 15 O -0.258672 16 C 0.321118 17 C 0.321118 18 C -0.033628 19 O -0.265263 20 C -0.033629 21 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686224248643D+02 E-N=-8.394482204694D+02 KE=-4.711707526420D+01 B after Tr= 4.201739 1.973180 1.438689 Rot= 0.226013 0.225927 -0.669989 0.670067 Ang= 153.88 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 H,6,B11,5,A10,4,D9,0 H,1,B12,6,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 O,4,B14,3,A13,2,D12,0 C,15,B15,4,A14,3,D13,0 C,15,B16,4,A15,3,D14,0 C,16,B17,15,A16,4,D15,0 O,16,B18,15,A17,4,D16,0 C,18,B19,16,A18,15,D17,0 O,17,B20,15,A19,4,D18,0 H,18,B21,16,A20,15,D19,0 H,20,B22,18,A21,16,D20,0 Variables: B1=1.5229721 B2=1.49053872 B3=1.39304266 B4=1.39723678 B5=1.39304306 B6=1.12243801 B7=1.122438 B8=1.10236806 B9=1.10063181 B10=1.10063178 B11=1.102368 B12=1.12611628 B13=1.12611616 B14=3.31315587 B15=1.4089668 B16=1.40896688 B17=1.48922739 B18=1.22056773 B19=1.40846918 B20=1.2205677 B21=1.09293704 B22=1.09293678 A1=113.55911782 A2=119.92148115 A3=118.21610972 A4=118.21605975 A5=110.08245023 A6=109.94517966 A7=116.25665423 A8=120.73193249 A9=120.32798787 A10=119.97249661 A11=107.45663672 A12=109.07888115 A13=95.53896445 A14=81.29939 A15=60.50280869 A16=109.0170805 A17=116.2187259 A18=106.99920178 A19=116.21870393 A20=120.50837036 A21=126.14752 D1=-32.21314867 D2=33.67938932 D3=-0.00023896 D4=155.97029659 D5=123.82862241 D6=169.87136314 D7=-156.03726633 D8=170.32379641 D9=169.22757534 D10=-88.51051845 D11=-119.80938303 D12=112.82009922 D13=-88.17958074 D14=28.24755625 D15=54.49503114 D16=-125.96598838 D17=0.32412397 D18=112.46515492 D19=153.97060606 D20=151.73005171 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\# opt=(calcfc,ts,modredundant) freq ram1 geom=connectivity\\endo_da_ts_ berny_5_freeze_coords_part2_force_constants\\0,1\C,0.0024874251,-0.002 6650752,-0.0003577597\C,0.0023213893,-0.0025592783,1.5226143282\C,1.36 83757906,0.0196726728,2.1185227115\C,2.4240063564,-0.6069219332,1.4600 463244\C,2.4241604157,-0.6070016712,0.0628095555\C,1.3686716798,0.0195 138322,-0.5959702355\H,-0.5990609357,0.864114901,-0.3833709903\H,-0.59 92900699,0.8642881928,1.9053755783\H,1.4234654675,0.1945266592,3.20553 9981\H,3.310756772,-0.9475988406,2.0159270092\H,3.3110349566,-0.947738 1396,-0.492836479\H,1.4239985982,0.1942443791,-1.6829952455\H,-0.51142 1115,-0.9346259066,-0.368440503\H,-0.5116905108,-0.9344554222,1.890716 1391\O,4.066907574,2.1840989586,0.7614192591\C,3.2401013615,2.13249841 84,-0.3782808344\C,3.2398790029,2.1326291069,1.9009640245\C,1.8195196, 2.031016526,0.0569743843\O,3.8063700418,2.1866395018,-1.4581855046\C,1 .819381981,2.0310985241,1.4654435594\O,3.8059375092,2.1868928516,2.980 9726941\H,1.0144820207,2.3925102426,-0.5878109826\H,1.0142206157,2.392 6698036,2.1100304043\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515048 \RMSD=5.153e-09\RMSF=7.780e-06\Dipole=-2.29078,-0.7985078,-0.0001774\P G=C01 [X(C10H10O3)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 15:20:08 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------------------------------------------ endo_da_ts_berny_5_freeze_coords_part2_force_constants ------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0024874251,-0.0026650752,-0.0003577597 C,0,0.0023213893,-0.0025592783,1.5226143282 C,0,1.3683757906,0.0196726728,2.1185227115 C,0,2.4240063564,-0.6069219332,1.4600463244 C,0,2.4241604157,-0.6070016712,0.0628095555 C,0,1.3686716798,0.0195138322,-0.5959702355 H,0,-0.5990609357,0.864114901,-0.3833709903 H,0,-0.5992900699,0.8642881928,1.9053755783 H,0,1.4234654675,0.1945266592,3.205539981 H,0,3.310756772,-0.9475988406,2.0159270092 H,0,3.3110349566,-0.9477381396,-0.492836479 H,0,1.4239985982,0.1942443791,-1.6829952455 H,0,-0.511421115,-0.9346259066,-0.368440503 H,0,-0.5116905108,-0.9344554222,1.8907161391 O,0,4.066907574,2.1840989586,0.7614192591 C,0,3.2401013615,2.1324984184,-0.3782808344 C,0,3.2398790029,2.1326291069,1.9009640245 C,0,1.8195196,2.031016526,0.0569743843 O,0,3.8063700418,2.1866395018,-1.4581855046 C,0,1.819381981,2.0310985241,1.4654435594 O,0,3.8059375092,2.1868928516,2.9809726941 H,0,1.0144820207,2.3925102426,-0.5878109826 H,0,1.0142206157,2.3926698036,2.1100304043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.7278 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.6657 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.7278 calculate D2E/DX2 analytically ! ! R11 R(2,23) 2.6657 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.831 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.1623 calculate D2E/DX2 analytically ! ! R16 R(3,23) 2.3993 calculate D2E/DX2 analytically ! ! R17 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.7064 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R21 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(5,18) 2.7064 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.831 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.1623 calculate D2E/DX2 analytically ! ! R26 R(6,22) 2.3993 calculate D2E/DX2 analytically ! ! R27 R(7,18) 2.7212 calculate D2E/DX2 analytically ! ! R28 R(8,20) 2.7212 calculate D2E/DX2 analytically ! ! R29 R(9,20) 2.5608 calculate D2E/DX2 analytically ! ! R30 R(12,18) 2.5608 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.409 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4892 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.2206 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R36 R(17,21) 1.2206 calculate D2E/DX2 analytically ! ! R37 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R38 R(18,22) 1.0929 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5591 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9452 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.0788 calculate D2E/DX2 analytically ! ! A4 A(2,1,18) 88.7969 calculate D2E/DX2 analytically ! ! A5 A(2,1,22) 102.7297 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.0825 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 107.4566 calculate D2E/DX2 analytically ! ! A8 A(7,1,13) 106.4381 calculate D2E/DX2 analytically ! ! A9 A(7,1,22) 55.5563 calculate D2E/DX2 analytically ! ! A10 A(13,1,18) 158.1042 calculate D2E/DX2 analytically ! ! A11 A(13,1,22) 147.6516 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 113.5591 calculate D2E/DX2 analytically ! ! A13 A(1,2,8) 109.9452 calculate D2E/DX2 analytically ! ! A14 A(1,2,14) 109.0789 calculate D2E/DX2 analytically ! ! A15 A(1,2,20) 88.7979 calculate D2E/DX2 analytically ! ! A16 A(1,2,23) 102.7313 calculate D2E/DX2 analytically ! ! A17 A(3,2,8) 110.0824 calculate D2E/DX2 analytically ! ! A18 A(3,2,14) 107.4567 calculate D2E/DX2 analytically ! ! A19 A(8,2,14) 106.4379 calculate D2E/DX2 analytically ! ! A20 A(8,2,23) 55.5554 calculate D2E/DX2 analytically ! ! A21 A(14,2,20) 158.1038 calculate D2E/DX2 analytically ! ! A22 A(14,2,23) 147.6498 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 119.9215 calculate D2E/DX2 analytically ! ! A24 A(2,3,9) 116.2567 calculate D2E/DX2 analytically ! ! A25 A(2,3,17) 125.8933 calculate D2E/DX2 analytically ! ! A26 A(4,3,9) 119.9725 calculate D2E/DX2 analytically ! ! A27 A(4,3,17) 78.3715 calculate D2E/DX2 analytically ! ! A28 A(4,3,23) 123.7145 calculate D2E/DX2 analytically ! ! A29 A(9,3,17) 85.6618 calculate D2E/DX2 analytically ! ! A30 A(9,3,23) 81.6041 calculate D2E/DX2 analytically ! ! A31 A(17,3,23) 50.1425 calculate D2E/DX2 analytically ! ! A32 A(3,4,5) 118.2161 calculate D2E/DX2 analytically ! ! A33 A(3,4,10) 120.7319 calculate D2E/DX2 analytically ! ! A34 A(5,4,10) 120.328 calculate D2E/DX2 analytically ! ! A35 A(5,4,20) 90.1189 calculate D2E/DX2 analytically ! ! A36 A(10,4,20) 118.7303 calculate D2E/DX2 analytically ! ! A37 A(4,5,6) 118.2161 calculate D2E/DX2 analytically ! ! A38 A(4,5,11) 120.328 calculate D2E/DX2 analytically ! ! A39 A(4,5,18) 90.1189 calculate D2E/DX2 analytically ! ! A40 A(6,5,11) 120.732 calculate D2E/DX2 analytically ! ! A41 A(11,5,18) 118.7304 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 119.9212 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 116.2567 calculate D2E/DX2 analytically ! ! A44 A(1,6,16) 125.8938 calculate D2E/DX2 analytically ! ! A45 A(5,6,12) 119.9725 calculate D2E/DX2 analytically ! ! A46 A(5,6,16) 78.3721 calculate D2E/DX2 analytically ! ! A47 A(5,6,22) 123.7148 calculate D2E/DX2 analytically ! ! A48 A(12,6,16) 85.661 calculate D2E/DX2 analytically ! ! A49 A(12,6,22) 81.6045 calculate D2E/DX2 analytically ! ! A50 A(16,6,22) 50.1428 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 107.9646 calculate D2E/DX2 analytically ! ! A52 A(6,16,15) 118.5194 calculate D2E/DX2 analytically ! ! A53 A(6,16,19) 105.7693 calculate D2E/DX2 analytically ! ! A54 A(15,16,18) 109.0171 calculate D2E/DX2 analytically ! ! A55 A(15,16,19) 116.2187 calculate D2E/DX2 analytically ! ! A56 A(18,16,19) 134.762 calculate D2E/DX2 analytically ! ! A57 A(3,17,15) 118.5194 calculate D2E/DX2 analytically ! ! A58 A(3,17,21) 105.7696 calculate D2E/DX2 analytically ! ! A59 A(15,17,20) 109.0171 calculate D2E/DX2 analytically ! ! A60 A(15,17,21) 116.2187 calculate D2E/DX2 analytically ! ! A61 A(20,17,21) 134.762 calculate D2E/DX2 analytically ! ! A62 A(1,18,5) 54.7014 calculate D2E/DX2 analytically ! ! A63 A(1,18,12) 49.3134 calculate D2E/DX2 analytically ! ! A64 A(1,18,16) 132.8498 calculate D2E/DX2 analytically ! ! A65 A(1,18,20) 91.2031 calculate D2E/DX2 analytically ! ! A66 A(5,18,7) 77.3459 calculate D2E/DX2 analytically ! ! A67 A(5,18,12) 48.4583 calculate D2E/DX2 analytically ! ! A68 A(5,18,16) 81.6014 calculate D2E/DX2 analytically ! ! A69 A(5,18,20) 89.881 calculate D2E/DX2 analytically ! ! A70 A(5,18,22) 119.224 calculate D2E/DX2 analytically ! ! A71 A(6,18,7) 50.7228 calculate D2E/DX2 analytically ! ! A72 A(6,18,20) 107.5775 calculate D2E/DX2 analytically ! ! A73 A(7,18,12) 56.3032 calculate D2E/DX2 analytically ! ! A74 A(7,18,16) 146.0721 calculate D2E/DX2 analytically ! ! A75 A(7,18,20) 99.3089 calculate D2E/DX2 analytically ! ! A76 A(7,18,22) 52.5337 calculate D2E/DX2 analytically ! ! A77 A(12,18,16) 89.8639 calculate D2E/DX2 analytically ! ! A78 A(12,18,20) 132.8039 calculate D2E/DX2 analytically ! ! A79 A(12,18,22) 73.8959 calculate D2E/DX2 analytically ! ! A80 A(16,18,20) 106.9992 calculate D2E/DX2 analytically ! ! A81 A(16,18,22) 120.5084 calculate D2E/DX2 analytically ! ! A82 A(20,18,22) 126.1475 calculate D2E/DX2 analytically ! ! A83 A(2,20,4) 54.7015 calculate D2E/DX2 analytically ! ! A84 A(2,20,9) 49.3134 calculate D2E/DX2 analytically ! ! A85 A(2,20,17) 132.8506 calculate D2E/DX2 analytically ! ! A86 A(2,20,18) 91.2022 calculate D2E/DX2 analytically ! ! A87 A(3,20,8) 50.7231 calculate D2E/DX2 analytically ! ! A88 A(3,20,18) 107.5771 calculate D2E/DX2 analytically ! ! A89 A(4,20,8) 77.3463 calculate D2E/DX2 analytically ! ! A90 A(4,20,9) 48.4583 calculate D2E/DX2 analytically ! ! A91 A(4,20,17) 81.6016 calculate D2E/DX2 analytically ! ! A92 A(4,20,18) 89.8812 calculate D2E/DX2 analytically ! ! A93 A(4,20,23) 119.2236 calculate D2E/DX2 analytically ! ! A94 A(8,20,9) 56.3036 calculate D2E/DX2 analytically ! ! A95 A(8,20,17) 146.0737 calculate D2E/DX2 analytically ! ! A96 A(8,20,18) 99.3073 calculate D2E/DX2 analytically ! ! A97 A(8,20,23) 52.5342 calculate D2E/DX2 analytically ! ! A98 A(9,20,17) 89.8651 calculate D2E/DX2 analytically ! ! A99 A(9,20,18) 132.8036 calculate D2E/DX2 analytically ! ! A100 A(9,20,23) 73.8952 calculate D2E/DX2 analytically ! ! A101 A(17,20,18) 106.9992 calculate D2E/DX2 analytically ! ! A102 A(17,20,23) 120.5083 calculate D2E/DX2 analytically ! ! A103 A(18,20,23) 126.1475 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.8286 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.8094 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) 47.2877 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,23) 66.1642 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,3) -123.8312 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) 116.3606 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,20) -76.5423 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,23) -57.6658 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,3) 119.8067 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,8) -116.3634 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,14) -0.0014 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,20) 167.0957 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,23) -174.0279 calculate D2E/DX2 analytically ! ! D16 D(18,1,2,3) -47.2894 calculate D2E/DX2 analytically ! ! D17 D(18,1,2,8) 76.5404 calculate D2E/DX2 analytically ! ! D18 D(18,1,2,14) -167.0976 calculate D2E/DX2 analytically ! ! D19 D(18,1,2,20) -0.0005 calculate D2E/DX2 analytically ! ! D20 D(18,1,2,23) 18.876 calculate D2E/DX2 analytically ! ! D21 D(22,1,2,3) -66.1663 calculate D2E/DX2 analytically ! ! D22 D(22,1,2,8) 57.6635 calculate D2E/DX2 analytically ! ! D23 D(22,1,2,14) 174.0255 calculate D2E/DX2 analytically ! ! D24 D(22,1,2,20) -18.8774 calculate D2E/DX2 analytically ! ! D25 D(22,1,2,23) -0.0009 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,5) 32.215 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,12) -169.8698 calculate D2E/DX2 analytically ! ! D28 D(2,1,6,16) -65.2227 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,5) 155.9703 calculate D2E/DX2 analytically ! ! D30 D(7,1,6,12) -46.1145 calculate D2E/DX2 analytically ! ! D31 D(7,1,6,16) 58.5326 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,5) -88.5105 calculate D2E/DX2 analytically ! ! D33 D(13,1,6,12) 69.4047 calculate D2E/DX2 analytically ! ! D34 D(13,1,6,16) 174.0518 calculate D2E/DX2 analytically ! ! D35 D(2,1,18,5) 89.0031 calculate D2E/DX2 analytically ! ! D36 D(2,1,18,12) 151.4305 calculate D2E/DX2 analytically ! ! D37 D(2,1,18,16) 114.7311 calculate D2E/DX2 analytically ! ! D38 D(2,1,18,20) 0.0009 calculate D2E/DX2 analytically ! ! D39 D(13,1,18,5) -56.5295 calculate D2E/DX2 analytically ! ! D40 D(13,1,18,12) 5.8979 calculate D2E/DX2 analytically ! ! D41 D(13,1,18,16) -30.8015 calculate D2E/DX2 analytically ! ! D42 D(13,1,18,20) -145.5317 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,4) -32.2131 calculate D2E/DX2 analytically ! ! D44 D(1,2,3,9) 169.8714 calculate D2E/DX2 analytically ! ! D45 D(1,2,3,17) 65.2236 calculate D2E/DX2 analytically ! ! D46 D(8,2,3,4) -155.9684 calculate D2E/DX2 analytically ! ! D47 D(8,2,3,9) 46.1162 calculate D2E/DX2 analytically ! ! D48 D(8,2,3,17) -58.5316 calculate D2E/DX2 analytically ! ! D49 D(14,2,3,4) 88.5126 calculate D2E/DX2 analytically ! ! D50 D(14,2,3,9) -69.4029 calculate D2E/DX2 analytically ! ! D51 D(14,2,3,17) -174.0507 calculate D2E/DX2 analytically ! ! D52 D(1,2,20,4) -89.0022 calculate D2E/DX2 analytically ! ! D53 D(1,2,20,9) -151.4296 calculate D2E/DX2 analytically ! ! D54 D(1,2,20,17) -114.7286 calculate D2E/DX2 analytically ! ! D55 D(1,2,20,18) 0.0009 calculate D2E/DX2 analytically ! ! D56 D(14,2,20,4) 56.5339 calculate D2E/DX2 analytically ! ! D57 D(14,2,20,9) -5.8934 calculate D2E/DX2 analytically ! ! D58 D(14,2,20,17) 30.8075 calculate D2E/DX2 analytically ! ! D59 D(14,2,20,18) 145.5371 calculate D2E/DX2 analytically ! ! D60 D(2,3,4,5) 33.6794 calculate D2E/DX2 analytically ! ! D61 D(2,3,4,10) -156.0373 calculate D2E/DX2 analytically ! ! D62 D(9,3,4,5) -169.2275 calculate D2E/DX2 analytically ! ! D63 D(9,3,4,10) 1.0558 calculate D2E/DX2 analytically ! ! D64 D(17,3,4,5) -91.2229 calculate D2E/DX2 analytically ! ! D65 D(17,3,4,10) 79.0604 calculate D2E/DX2 analytically ! ! D66 D(23,3,4,5) -68.7299 calculate D2E/DX2 analytically ! ! D67 D(23,3,4,10) 101.5535 calculate D2E/DX2 analytically ! ! D68 D(2,3,17,15) -84.7793 calculate D2E/DX2 analytically ! ! D69 D(2,3,17,21) 142.6943 calculate D2E/DX2 analytically ! ! D70 D(4,3,17,15) 33.887 calculate D2E/DX2 analytically ! ! D71 D(4,3,17,21) -98.6394 calculate D2E/DX2 analytically ! ! D72 D(9,3,17,15) 155.6988 calculate D2E/DX2 analytically ! ! D73 D(9,3,17,21) 23.1723 calculate D2E/DX2 analytically ! ! D74 D(23,3,17,15) -121.6218 calculate D2E/DX2 analytically ! ! D75 D(23,3,17,21) 105.8518 calculate D2E/DX2 analytically ! ! D76 D(20,3,23,2) 115.2555 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D78 D(3,4,5,11) 170.3238 calculate D2E/DX2 analytically ! ! D79 D(3,4,5,18) 46.3981 calculate D2E/DX2 analytically ! ! D80 D(10,4,5,6) -170.3243 calculate D2E/DX2 analytically ! ! D81 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D82 D(10,4,5,18) -123.9259 calculate D2E/DX2 analytically ! ! D83 D(20,4,5,6) -46.3988 calculate D2E/DX2 analytically ! ! D84 D(20,4,5,11) 123.9253 calculate D2E/DX2 analytically ! ! D85 D(20,4,5,18) -0.0004 calculate D2E/DX2 analytically ! ! D86 D(5,4,20,2) 91.5579 calculate D2E/DX2 analytically ! ! D87 D(5,4,20,8) 99.5689 calculate D2E/DX2 analytically ! ! D88 D(5,4,20,9) 155.4604 calculate D2E/DX2 analytically ! ! D89 D(5,4,20,17) -107.2068 calculate D2E/DX2 analytically ! ! D90 D(5,4,20,18) 0.0007 calculate D2E/DX2 analytically ! ! D91 D(5,4,20,23) 132.4343 calculate D2E/DX2 analytically ! ! D92 D(10,4,20,2) -143.2038 calculate D2E/DX2 analytically ! ! D93 D(10,4,20,8) -135.1928 calculate D2E/DX2 analytically ! ! D94 D(10,4,20,9) -79.3013 calculate D2E/DX2 analytically ! ! D95 D(10,4,20,17) 18.0315 calculate D2E/DX2 analytically ! ! D96 D(10,4,20,18) 125.239 calculate D2E/DX2 analytically ! ! D97 D(10,4,20,23) -102.3274 calculate D2E/DX2 analytically ! ! D98 D(4,5,6,1) -33.6797 calculate D2E/DX2 analytically ! ! D99 D(4,5,6,12) 169.2276 calculate D2E/DX2 analytically ! ! D100 D(4,5,6,16) 91.2235 calculate D2E/DX2 analytically ! ! D101 D(4,5,6,22) 68.7291 calculate D2E/DX2 analytically ! ! D102 D(11,5,6,1) 156.037 calculate D2E/DX2 analytically ! ! D103 D(11,5,6,12) -1.0557 calculate D2E/DX2 analytically ! ! D104 D(11,5,6,16) -79.0598 calculate D2E/DX2 analytically ! ! D105 D(11,5,6,22) -101.5542 calculate D2E/DX2 analytically ! ! D106 D(4,5,18,1) -91.5577 calculate D2E/DX2 analytically ! ! D107 D(4,5,18,7) -99.5692 calculate D2E/DX2 analytically ! ! D108 D(4,5,18,12) -155.4604 calculate D2E/DX2 analytically ! ! D109 D(4,5,18,16) 107.2083 calculate D2E/DX2 analytically ! ! D110 D(4,5,18,20) 0.0007 calculate D2E/DX2 analytically ! ! D111 D(4,5,18,22) -132.4328 calculate D2E/DX2 analytically ! ! D112 D(11,5,18,1) 143.2039 calculate D2E/DX2 analytically ! ! D113 D(11,5,18,7) 135.1925 calculate D2E/DX2 analytically ! ! D114 D(11,5,18,12) 79.3012 calculate D2E/DX2 analytically ! ! D115 D(11,5,18,16) -18.03 calculate D2E/DX2 analytically ! ! D116 D(11,5,18,20) -125.2377 calculate D2E/DX2 analytically ! ! D117 D(11,5,18,22) 102.3289 calculate D2E/DX2 analytically ! ! D118 D(1,6,16,15) 84.7808 calculate D2E/DX2 analytically ! ! D119 D(1,6,16,19) -142.693 calculate D2E/DX2 analytically ! ! D120 D(5,6,16,15) -33.8856 calculate D2E/DX2 analytically ! ! D121 D(5,6,16,19) 98.6405 calculate D2E/DX2 analytically ! ! D122 D(12,6,16,15) -155.6975 calculate D2E/DX2 analytically ! ! D123 D(12,6,16,19) -23.1714 calculate D2E/DX2 analytically ! ! D124 D(22,6,16,15) 121.6219 calculate D2E/DX2 analytically ! ! D125 D(22,6,16,19) -105.852 calculate D2E/DX2 analytically ! ! D126 D(18,6,22,1) -115.2566 calculate D2E/DX2 analytically ! ! D127 D(17,15,16,6) -53.227 calculate D2E/DX2 analytically ! ! D128 D(17,15,16,18) -0.527 calculate D2E/DX2 analytically ! ! D129 D(17,15,16,19) 179.0119 calculate D2E/DX2 analytically ! ! D130 D(16,15,17,3) 53.2264 calculate D2E/DX2 analytically ! ! D131 D(16,15,17,20) 0.527 calculate D2E/DX2 analytically ! ! D132 D(16,15,17,21) -179.012 calculate D2E/DX2 analytically ! ! D133 D(15,16,18,1) -107.9484 calculate D2E/DX2 analytically ! ! D134 D(15,16,18,5) -86.9629 calculate D2E/DX2 analytically ! ! D135 D(15,16,18,7) -138.9222 calculate D2E/DX2 analytically ! ! D136 D(15,16,18,12) -134.8954 calculate D2E/DX2 analytically ! ! D137 D(15,16,18,20) 0.3241 calculate D2E/DX2 analytically ! ! D138 D(15,16,18,22) 153.9706 calculate D2E/DX2 analytically ! ! D139 D(19,16,18,1) 72.6341 calculate D2E/DX2 analytically ! ! D140 D(19,16,18,5) 93.6196 calculate D2E/DX2 analytically ! ! D141 D(19,16,18,7) 41.6603 calculate D2E/DX2 analytically ! ! D142 D(19,16,18,12) 45.687 calculate D2E/DX2 analytically ! ! D143 D(19,16,18,20) -179.0934 calculate D2E/DX2 analytically ! ! D144 D(19,16,18,22) -25.4469 calculate D2E/DX2 analytically ! ! D145 D(15,17,20,2) 107.9477 calculate D2E/DX2 analytically ! ! D146 D(15,17,20,4) 86.9634 calculate D2E/DX2 analytically ! ! D147 D(15,17,20,8) 138.9216 calculate D2E/DX2 analytically ! ! D148 D(15,17,20,9) 134.8957 calculate D2E/DX2 analytically ! ! D149 D(15,17,20,18) -0.324 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,23) -153.9704 calculate D2E/DX2 analytically ! ! D151 D(21,17,20,2) -72.6348 calculate D2E/DX2 analytically ! ! D152 D(21,17,20,4) -93.6191 calculate D2E/DX2 analytically ! ! D153 D(21,17,20,8) -41.6609 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,9) -45.6868 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,18) 179.0935 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,23) 25.4471 calculate D2E/DX2 analytically ! ! D157 D(1,18,20,2) -0.0005 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,3) 29.144 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,4) 54.689 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,8) -22.4657 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,9) 29.6204 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,17) 135.8671 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,23) -72.4028 calculate D2E/DX2 analytically ! ! D164 D(5,18,20,2) -54.6898 calculate D2E/DX2 analytically ! ! D165 D(5,18,20,3) -25.5454 calculate D2E/DX2 analytically ! ! D166 D(5,18,20,4) -0.0004 calculate D2E/DX2 analytically ! ! D167 D(5,18,20,8) -77.155 calculate D2E/DX2 analytically ! ! D168 D(5,18,20,9) -25.069 calculate D2E/DX2 analytically ! ! D169 D(5,18,20,17) 81.1778 calculate D2E/DX2 analytically ! ! D170 D(5,18,20,23) -127.0921 calculate D2E/DX2 analytically ! ! D171 D(6,18,20,2) -29.1453 calculate D2E/DX2 analytically ! ! D172 D(6,18,20,3) -0.0008 calculate D2E/DX2 analytically ! ! D173 D(6,18,20,4) 25.5442 calculate D2E/DX2 analytically ! ! D174 D(6,18,20,8) -51.6105 calculate D2E/DX2 analytically ! ! D175 D(6,18,20,9) 0.4756 calculate D2E/DX2 analytically ! ! D176 D(6,18,20,17) 106.7223 calculate D2E/DX2 analytically ! ! D177 D(6,18,20,23) -101.5476 calculate D2E/DX2 analytically ! ! D178 D(7,18,20,2) 22.4643 calculate D2E/DX2 analytically ! ! D179 D(7,18,20,3) 51.6088 calculate D2E/DX2 analytically ! ! D180 D(7,18,20,4) 77.1538 calculate D2E/DX2 analytically ! ! D181 D(7,18,20,8) -0.0008 calculate D2E/DX2 analytically ! ! D182 D(7,18,20,9) 52.0852 calculate D2E/DX2 analytically ! ! D183 D(7,18,20,17) 158.3319 calculate D2E/DX2 analytically ! ! D184 D(7,18,20,23) -49.9379 calculate D2E/DX2 analytically ! ! D185 D(12,18,20,2) -29.6225 calculate D2E/DX2 analytically ! ! D186 D(12,18,20,3) -0.4781 calculate D2E/DX2 analytically ! ! D187 D(12,18,20,4) 25.0669 calculate D2E/DX2 analytically ! ! D188 D(12,18,20,8) -52.0877 calculate D2E/DX2 analytically ! ! D189 D(12,18,20,9) -0.0016 calculate D2E/DX2 analytically ! ! D190 D(12,18,20,17) 106.2451 calculate D2E/DX2 analytically ! ! D191 D(12,18,20,23) -102.0248 calculate D2E/DX2 analytically ! ! D192 D(16,18,20,2) -135.8677 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,3) -106.7232 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,4) -81.1782 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,8) -158.3329 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,9) -106.2468 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,17) -0.0001 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,23) 151.7301 calculate D2E/DX2 analytically ! ! D199 D(22,18,20,2) 72.4021 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,3) 101.5465 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,4) 127.0915 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,8) 49.9369 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,9) 102.0229 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,17) -151.7303 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,23) -0.0002 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 0.002487 -0.002665 -0.000358 2 6 0 0.002321 -0.002559 1.522614 3 6 0 1.368376 0.019673 2.118523 4 6 0 2.424006 -0.606922 1.460046 5 6 0 2.424160 -0.607002 0.062810 6 6 0 1.368672 0.019514 -0.595970 7 1 0 -0.599061 0.864115 -0.383371 8 1 0 -0.599290 0.864288 1.905376 9 1 0 1.423465 0.194527 3.205540 10 1 0 3.310757 -0.947599 2.015927 11 1 0 3.311035 -0.947738 -0.492836 12 1 0 1.423999 0.194244 -1.682995 13 1 0 -0.511421 -0.934626 -0.368441 14 1 0 -0.511691 -0.934455 1.890716 15 8 0 4.066908 2.184099 0.761419 16 6 0 3.240101 2.132498 -0.378281 17 6 0 3.239879 2.132629 1.900964 18 6 0 1.819520 2.031017 0.056974 19 8 0 3.806370 2.186640 -1.458186 20 6 0 1.819382 2.031099 1.465444 21 8 0 3.805938 2.186893 2.980973 22 1 0 1.014482 2.392510 -0.587811 23 1 0 1.014221 2.392670 2.110030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522972 0.000000 3 C 2.521072 1.490539 0.000000 4 C 2.891654 2.496743 1.393043 0.000000 5 C 2.496740 2.891658 2.394443 1.397237 0.000000 6 C 1.490539 2.521071 2.714493 2.394443 1.393043 7 H 1.122438 2.178432 3.292926 3.834198 3.391626 8 H 2.178431 1.122438 2.151863 3.391622 3.834188 9 H 3.512242 2.211500 1.102368 2.165675 3.394200 10 H 3.987850 3.475946 2.172322 1.100632 2.171803 11 H 3.475944 3.987855 3.395439 2.171803 1.100632 12 H 2.211501 3.512240 3.805931 3.394200 2.165676 13 H 1.126116 2.169970 3.260262 3.473829 2.985122 14 H 2.169971 1.126116 2.120591 2.985142 3.473858 15 O 4.677794 4.677794 3.715985 3.313156 3.313143 16 C 3.896652 4.319154 3.768477 3.398512 2.892262 17 C 4.319168 3.896660 2.830979 2.892265 3.398498 18 C 2.727775 3.096085 2.915307 3.048399 2.706430 19 O 4.624699 5.305520 4.840703 4.269777 3.468193 20 C 3.096106 2.727772 2.162349 2.706428 3.048395 21 O 5.305537 4.624717 3.373777 3.468191 4.269758 22 H 2.665727 3.348839 3.616606 3.895776 3.377510 23 H 3.348876 2.665731 2.399294 3.377503 3.895776 6 7 8 9 10 6 C 0.000000 7 H 2.151865 0.000000 8 H 3.292909 2.288747 0.000000 9 H 3.805931 4.173637 2.496107 0.000000 10 H 3.395439 4.932100 4.310873 2.506292 0.000000 11 H 2.172323 4.310875 4.932089 4.306469 2.508764 12 H 1.102368 2.496101 4.173615 4.888535 4.306471 13 H 2.120590 1.800936 2.900699 4.218069 4.504933 14 H 3.260280 2.900683 1.800935 2.597728 3.824520 15 O 3.715967 4.982385 4.982363 4.113382 3.457323 16 C 2.830961 4.043265 4.643745 4.460905 3.901823 17 C 3.768468 4.643789 4.043257 2.959310 3.083187 18 C 2.162347 2.721230 3.260135 3.666472 3.864380 19 O 3.373755 4.723571 5.698421 5.603310 4.705161 20 C 2.915311 3.260189 2.721206 2.560797 3.376369 21 O 4.840694 5.698470 4.723582 3.113860 3.316859 22 H 2.399298 2.231885 3.340015 4.403171 4.817537 23 H 3.616621 3.340091 2.231872 2.489871 4.054667 11 12 13 14 15 11 H 0.000000 12 H 2.506294 0.000000 13 H 3.824502 2.597740 0.000000 14 H 4.504967 4.218088 2.259157 0.000000 15 O 3.457297 4.113350 5.653682 5.653694 0.000000 16 C 3.083182 2.959280 4.845748 5.350747 1.408967 17 C 3.901795 4.460888 5.350748 4.845760 1.408967 18 C 3.376372 2.560793 3.795958 4.194183 2.360176 19 O 3.316863 3.113819 5.438121 6.293014 2.234845 20 C 3.864370 3.666474 4.194198 3.795954 2.360176 21 O 4.705124 5.603292 6.293015 5.438142 2.234845 22 H 4.054681 2.489881 3.666925 4.420520 3.343824 23 H 4.817530 4.403185 4.420554 3.666915 3.343823 16 17 18 19 20 16 C 0.000000 17 C 2.279245 0.000000 18 C 1.489227 2.329816 0.000000 19 O 1.220568 3.407010 2.503498 0.000000 20 C 2.329817 1.489227 1.408469 3.538350 0.000000 21 O 3.407009 1.220568 3.538350 4.439158 2.503498 22 H 2.250531 3.348721 1.092937 2.931650 2.234801 23 H 3.348720 2.250530 2.234802 4.535495 1.092937 21 22 23 21 O 0.000000 22 H 4.535495 0.000000 23 H 2.931649 2.697841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401699 0.761493 -0.515841 2 6 0 2.401695 -0.761479 -0.515865 3 6 0 1.303451 -1.357250 0.296922 4 6 0 0.846154 -0.698632 1.436075 5 6 0 0.846146 0.698604 1.436084 6 6 0 1.303440 1.357243 0.296941 7 1 0 2.352485 1.144397 -1.569800 8 1 0 2.352455 -1.144349 -1.569835 9 1 0 1.153369 -2.444272 0.191683 10 1 0 0.349098 -1.254404 2.245669 11 1 0 0.349079 1.254359 2.245684 12 1 0 1.153346 2.444264 0.191715 13 1 0 3.376287 1.129575 -0.088253 14 1 0 3.376291 -1.129581 -0.088313 15 8 0 -2.154908 0.000006 0.218481 16 6 0 -1.466971 1.139626 -0.243253 17 6 0 -1.466980 -1.139619 -0.243252 18 6 0 -0.277305 0.704232 -1.026149 19 8 0 -1.949471 2.219585 0.057857 20 6 0 -0.277311 -0.704237 -1.026149 21 8 0 -1.949489 -2.219574 0.057862 22 1 0 0.142218 1.348916 -1.802612 23 1 0 0.142203 -1.348925 -1.802613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8581009 0.6509567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224248643 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048008431E-01 A.U. after 2 cycles Convg = 0.8348D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083416 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847286 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861277 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900623 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258672 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678882 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206893 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265263 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206894 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken atomic charges: 1 1 C -0.140039 2 C -0.140039 3 C -0.083415 4 C -0.150352 5 C -0.150352 6 C -0.083416 7 H 0.090103 8 H 0.090102 9 H 0.138722 10 H 0.152714 11 H 0.152714 12 H 0.138723 13 H 0.099377 14 H 0.099377 15 O -0.258672 16 C 0.321118 17 C 0.321118 18 C -0.206893 19 O -0.265263 20 C -0.206894 21 O -0.265263 22 H 0.173265 23 H 0.173265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049441 2 C 0.049441 3 C 0.055307 4 C 0.002362 5 C 0.002362 6 C 0.055306 15 O -0.258672 16 C 0.321118 17 C 0.321118 18 C -0.033628 19 O -0.265263 20 C -0.033629 21 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041891 2 C -0.041893 3 C -0.066504 4 C -0.188985 5 C -0.188983 6 C -0.066508 7 H 0.036082 8 H 0.036082 9 H 0.098166 10 H 0.147450 11 H 0.147450 12 H 0.098167 13 H 0.050497 14 H 0.050497 15 O -0.809763 16 C 1.115012 17 C 1.115012 18 C -0.150709 19 O -0.711028 20 C -0.150710 21 O -0.711027 22 H 0.116793 23 H 0.116793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044688 2 C 0.044686 3 C 0.031662 4 C -0.041535 5 C -0.041532 6 C 0.031659 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.809763 16 C 1.115012 17 C 1.115012 18 C -0.033917 19 O -0.711028 20 C -0.033918 21 O -0.711027 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686224248643D+02 E-N=-8.394482204689D+02 KE=-4.711707526417D+01 Exact polarizability: 98.588 0.000 121.593 0.851 0.000 82.628 Approx polarizability: 66.325 0.000 116.027 0.817 0.000 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4364 -1.6377 -1.4793 -0.5744 -0.0104 0.4922 Low frequencies --- 1.0751 62.4392 111.7375 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.4364 62.4392 111.7375 Red. masses -- 6.7024 4.3333 6.8012 Frc consts -- 2.5682 0.0100 0.0500 IR Inten -- 71.5495 1.5334 3.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 2 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 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 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 8 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 9 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 10 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 11 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 12 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 16 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 17 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 18 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 19 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 20 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 21 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6092 166.3874 188.0962 Red. masses -- 7.1833 15.5208 2.2263 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2327 0.9931 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 2 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 4 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 6 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 7 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 8 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 9 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 10 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 11 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 12 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 13 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 16 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 18 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 19 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 20 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 21 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7943 241.4446 340.3453 Red. masses -- 4.0737 3.2193 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6961 0.6172 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 2 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 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 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 8 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 9 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 10 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 11 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 12 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 13 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 14 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 17 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 18 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 19 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 20 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 21 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 22 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 23 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2928 447.5008 492.3692 Red. masses -- 10.8449 7.7051 2.1133 Frc consts -- 0.9833 0.9091 0.3019 IR Inten -- 18.4969 0.2207 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 2 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 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 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 6 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 7 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 8 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 9 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 10 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 11 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 12 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 13 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 14 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 15 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 16 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 17 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 18 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 19 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 20 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 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 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 23 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 13 14 15 A A A Frequencies -- 549.6527 583.2055 600.5858 Red. masses -- 6.4142 5.5391 5.4335 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8670 0.8279 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 2 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 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 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 6 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 7 1 -0.05 -0.05 0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 8 1 0.05 -0.05 -0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 9 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 10 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 11 1 0.05 0.02 0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 12 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 13 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 14 1 0.08 -0.10 -0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 15 8 0.00 -0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 16 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 17 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 18 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 19 8 0.19 0.09 -0.09 0.05 0.03 -0.02 0.02 0.01 0.02 20 6 0.19 0.13 -0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 21 8 -0.19 0.09 0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 22 1 -0.32 0.33 0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 23 1 0.32 0.33 -0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8569 698.3402 732.3117 Red. masses -- 7.2715 12.1324 5.9008 Frc consts -- 1.9686 3.4860 1.8644 IR Inten -- 6.6292 1.3981 5.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 2 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -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 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 6 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 7 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 8 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 9 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 10 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 12 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 16 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 17 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 18 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 19 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 20 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 21 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 22 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 23 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3526 800.3469 801.8344 Red. masses -- 6.3599 1.2578 1.1393 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2968 0.9897 62.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 2 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 8 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 9 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 10 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 11 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 12 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 19 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6911 895.8519 974.0168 Red. masses -- 1.5252 1.1396 1.5964 Frc consts -- 0.6954 0.5388 0.8923 IR Inten -- 1.6590 15.7453 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 2 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 3 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 4 6 0.01 -0.04 0.08 0.05 0.01 0.04 0.10 0.04 -0.03 5 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 6 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 7 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 8 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 9 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 10 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 11 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 12 1 0.45 0.18 0.37 0.21 0.06 0.19 0.32 -0.01 0.14 13 1 -0.15 -0.02 0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 18 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 -0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 23 1 -0.02 -0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.7722 982.9139 995.1711 Red. masses -- 1.3121 1.4262 1.8989 Frc consts -- 0.7436 0.8118 1.1080 IR Inten -- 1.7839 6.1672 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 2 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 3 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 4 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 5 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 6 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 7 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 8 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 9 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 10 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 11 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 12 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 17 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 18 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 23 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7333 1060.4108 1071.3828 Red. masses -- 2.1779 1.6521 1.9842 Frc consts -- 1.4384 1.0946 1.3419 IR Inten -- 1.7682 2.3254 7.1479 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 2 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 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 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 6 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 7 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 8 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 9 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 10 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 11 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 12 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 13 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 16 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 17 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 18 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 19 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 20 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 21 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 22 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 23 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0810 1099.5559 1099.6999 Red. masses -- 1.6021 2.3254 1.7800 Frc consts -- 1.1299 1.6564 1.2683 IR Inten -- 5.1849 7.7843 13.9709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 0.02 0.00 0.10 -0.01 -0.02 2 6 -0.03 0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 7 1 -0.06 0.05 0.05 -0.01 0.03 0.01 0.08 -0.25 -0.10 8 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 -0.08 -0.25 0.10 9 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 -0.05 0.11 -0.16 10 1 0.02 -0.03 -0.01 0.00 0.01 0.01 0.14 -0.34 -0.19 11 1 0.02 0.03 -0.01 0.00 -0.01 0.01 -0.14 -0.34 0.19 12 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 0.05 0.11 0.16 13 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 0.23 -0.18 -0.22 14 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 -0.23 -0.18 0.22 15 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 16 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 17 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 18 6 0.11 0.03 -0.06 -0.12 0.01 0.10 -0.04 -0.02 -0.01 19 8 -0.02 0.06 0.02 0.04 -0.06 -0.02 0.00 -0.02 0.00 20 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 0.04 -0.02 0.01 21 8 -0.02 -0.06 0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 22 1 -0.27 0.55 0.16 -0.43 0.42 0.28 0.01 0.12 0.14 23 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 -0.01 0.12 -0.14 34 35 36 A A A Frequencies -- 1165.4660 1170.7390 1182.0150 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6770 1.5627 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 2 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 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 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 6 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 7 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 8 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 10 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 11 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 12 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5462 1204.1043 1208.9069 Red. masses -- 1.4139 1.1506 3.0591 Frc consts -- 1.2026 0.9829 2.6341 IR Inten -- 1.1204 33.4350 233.6926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 2 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 7 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 8 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 9 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 10 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 11 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 12 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 13 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 17 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 18 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 20 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 21 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 22 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 23 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4241 1306.5562 1335.6795 Red. masses -- 1.1164 2.8464 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6923 10.9552 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 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 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 6 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 7 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 8 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 9 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 10 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 11 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 12 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 13 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 18 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 20 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 22 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 23 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4501 1391.4740 1403.8614 Red. masses -- 1.1131 8.0495 1.4365 Frc consts -- 1.2697 9.1827 1.6681 IR Inten -- 2.6364 207.6061 10.5232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 2 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.06 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 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 7 1 -0.44 -0.24 -0.08 -0.16 -0.06 -0.02 0.48 0.11 0.03 8 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.11 0.03 9 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 10 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 11 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 12 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 13 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 14 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 15 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 22 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2323 1441.3963 1480.0968 Red. masses -- 2.0948 2.3165 5.6588 Frc consts -- 2.4476 2.8356 7.3039 IR Inten -- 1.5417 3.1178 98.2349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 2 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 3 6 0.02 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 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 6 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 7 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 8 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 9 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 10 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 11 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 12 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 13 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 14 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9649 1672.5445 1695.4102 Red. masses -- 4.5389 9.5415 8.4342 Frc consts -- 6.3833 15.7261 14.2838 IR Inten -- 2.7971 13.5423 18.2367 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 2 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 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 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 6 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 7 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 8 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 9 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 10 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 11 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 12 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 23 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3545 2175.7826 2985.5348 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7042 IR Inten -- 616.7948 199.8057 0.5073 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 -0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 18 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 19 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 20 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 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 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0546 3078.3496 3079.2426 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8566 5.8769 IR Inten -- 11.2859 6.3406 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 2 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 8 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4496 3165.4172 3179.5128 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6961 10.4911 46.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 -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 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 6 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 10 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 11 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 12 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8832 3220.1249 3226.9369 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6016 6.6717 IR Inten -- 73.8863 52.8065 86.2414 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 0.02 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 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 11 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 12 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 19 8 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 -0.02 0.04 0.04 -0.02 0.04 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.42 -0.50 23 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.848072103.180642772.44417 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.5 (Joules/Mol) 116.08880 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.46 239.39 270.63 (Kelvin) 319.11 347.38 489.68 564.42 643.85 708.41 790.83 839.10 864.11 975.28 1004.75 1053.63 1112.68 1151.52 1153.66 1265.68 1288.93 1401.39 1411.11 1414.19 1431.83 1523.28 1525.69 1541.48 1574.14 1582.01 1582.22 1676.84 1684.43 1700.65 1728.75 1732.44 1739.35 1784.69 1879.84 1921.74 2001.98 2002.02 2019.84 2026.13 2073.85 2129.53 2222.86 2406.42 2439.31 3020.50 3130.46 4295.51 4327.91 4429.05 4430.34 4552.93 4554.32 4574.60 4589.52 4633.04 4642.84 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.560 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 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 0.677 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 0.339825D-68 -68.468745 -157.655111 Total V=0 0.421534D+17 16.624833 38.280092 Vib (Bot) 0.351415D-82 -82.454179 -189.857764 Vib (Bot) 1 0.330631D+01 0.519343 1.195832 Vib (Bot) 2 0.183229D+01 0.262995 0.605567 Vib (Bot) 3 0.180137D+01 0.255603 0.588547 Vib (Bot) 4 0.121260D+01 0.083717 0.192766 Vib (Bot) 5 0.106477D+01 0.027254 0.062755 Vib (Bot) 6 0.891161D+00 -0.050044 -0.115230 Vib (Bot) 7 0.811579D+00 -0.090669 -0.208773 Vib (Bot) 8 0.545459D+00 -0.263238 -0.606127 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783305 Vib (Bot) 10 0.383987D+00 -0.415683 -0.957146 Vib (Bot) 11 0.336054D+00 -0.473590 -1.090482 Vib (Bot) 12 0.285607D+00 -0.544231 -1.253137 Vib (Bot) 13 0.260445D+00 -0.584285 -1.345365 Vib (Bot) 14 0.248474D+00 -0.604720 -1.392418 Vib (V=0) 0.435911D+03 2.639398 6.077438 Vib (V=0) 1 0.384390D+01 0.584772 1.346487 Vib (V=0) 2 0.239929D+01 0.380082 0.875172 Vib (V=0) 3 0.236947D+01 0.374652 0.862668 Vib (V=0) 4 0.181164D+01 0.258072 0.594232 Vib (V=0) 5 0.167632D+01 0.224357 0.516600 Vib (V=0) 6 0.152185D+01 0.182371 0.419924 Vib (V=0) 7 0.145324D+01 0.162337 0.373794 Vib (V=0) 8 0.123995D+01 0.093404 0.215071 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113043D+01 0.053245 0.122601 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107582D+01 0.031741 0.073085 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000783 0.000002786 0.000001826 2 6 -0.000000735 0.000002792 -0.000001644 3 6 -0.000018042 0.000010568 0.000009623 4 6 0.000014201 -0.000005599 -0.000006820 5 6 0.000014074 -0.000005457 0.000006768 6 6 -0.000018012 0.000010346 -0.000009515 7 1 0.000003039 -0.000003778 0.000002949 8 1 0.000002905 -0.000003679 -0.000002889 9 1 -0.000000293 0.000000216 -0.000000705 10 1 -0.000000386 -0.000000657 0.000000716 11 1 -0.000000437 -0.000000692 -0.000000763 12 1 -0.000000291 0.000000192 0.000000688 13 1 0.000001045 -0.000000236 0.000001081 14 1 0.000001138 -0.000000372 -0.000001260 15 8 0.000000262 -0.000000929 0.000000014 16 6 0.000004423 0.000001488 0.000006124 17 6 0.000004504 0.000001234 -0.000006065 18 6 -0.000005821 -0.000002096 -0.000033668 19 8 0.000000220 -0.000000404 0.000001624 20 6 -0.000005933 -0.000002187 0.000033475 21 8 0.000000182 -0.000000358 -0.000001637 22 1 0.000002445 -0.000001664 0.000001517 23 1 0.000002296 -0.000001517 -0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033668 RMS 0.000007780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014959 RMS 0.000001600 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. ITU= 0 Eigenvalues --- -0.02690 0.00033 0.00115 0.00256 0.00305 Eigenvalues --- 0.00357 0.00483 0.00493 0.00666 0.00694 Eigenvalues --- 0.00759 0.00928 0.00937 0.00997 0.01091 Eigenvalues --- 0.01142 0.01377 0.01434 0.01497 0.01554 Eigenvalues --- 0.01568 0.01998 0.02030 0.02128 0.02250 Eigenvalues --- 0.02871 0.02974 0.03311 0.03598 0.03709 Eigenvalues --- 0.04400 0.04516 0.05442 0.05636 0.06248 Eigenvalues --- 0.06342 0.07301 0.07847 0.08055 0.11601 Eigenvalues --- 0.14628 0.16640 0.17230 0.21909 0.21929 Eigenvalues --- 0.24511 0.25417 0.25440 0.26937 0.27680 Eigenvalues --- 0.28831 0.32059 0.32673 0.33427 0.33628 Eigenvalues --- 0.34885 0.35253 0.37852 0.38296 0.45961 Eigenvalues --- 0.62041 1.16468 1.17523 Eigenvectors required to have negative eigenvalues: R25 R15 R30 R29 R14 1 0.31093 0.31093 0.20576 0.20576 0.17516 R24 R26 R16 D98 D60 1 0.17516 0.13975 0.13975 0.12054 -0.12054 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002159 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 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R2 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R3 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 5.15475 0.00000 0.00000 0.00010 0.00010 5.15485 R6 5.03749 0.00000 0.00000 0.00006 0.00006 5.03756 R7 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R8 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R9 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R10 5.15474 0.00000 0.00000 0.00011 0.00011 5.15485 R11 5.03750 0.00000 0.00000 0.00006 0.00006 5.03756 R12 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 5.34977 0.00000 0.00000 0.00005 0.00005 5.34982 R15 4.08625 0.00000 0.00000 0.00007 0.00007 4.08632 R16 4.53401 0.00000 0.00000 -0.00001 -0.00001 4.53400 R17 2.64039 0.00000 0.00000 0.00001 0.00001 2.64040 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 5.11441 0.00000 0.00000 -0.00003 -0.00003 5.11437 R20 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R21 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R22 5.11441 0.00000 0.00000 -0.00004 -0.00004 5.11437 R23 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R24 5.34974 0.00000 0.00000 0.00008 0.00008 5.34982 R25 4.08624 0.00000 0.00000 0.00008 0.00008 4.08632 R26 4.53402 0.00000 0.00000 -0.00002 -0.00002 4.53400 R27 5.14238 0.00000 0.00000 0.00009 0.00009 5.14248 R28 5.14233 0.00000 0.00000 0.00014 0.00014 5.14247 R29 4.83921 0.00000 0.00000 0.00005 0.00005 4.83925 R30 4.83920 0.00000 0.00000 0.00005 0.00005 4.83925 R31 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R32 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R33 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R34 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R35 2.81423 0.00000 0.00000 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-0.50865 D172 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D173 0.44583 0.00000 0.00000 0.00003 0.00003 0.44586 D174 -0.90077 0.00000 0.00000 0.00005 0.00005 -0.90073 D175 0.00830 0.00000 0.00000 0.00002 0.00002 0.00832 D176 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D177 -1.77234 0.00000 0.00000 0.00006 0.00006 -1.77228 D178 0.39208 0.00000 0.00000 0.00000 0.00000 0.39208 D179 0.90074 0.00000 0.00000 -0.00002 -0.00002 0.90073 D180 1.34659 0.00000 0.00000 -0.00001 -0.00001 1.34658 D181 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D182 0.90906 0.00000 0.00000 -0.00002 -0.00002 0.90904 D183 2.76341 0.00000 0.00000 -0.00003 -0.00003 2.76338 D184 -0.87158 0.00000 0.00000 0.00003 0.00003 -0.87156 D185 -0.51701 0.00000 0.00000 0.00005 0.00005 -0.51696 D186 -0.00834 0.00000 0.00000 0.00003 0.00003 -0.00832 D187 0.43750 0.00000 0.00000 0.00004 0.00004 0.43754 D188 -0.90910 0.00000 0.00000 0.00006 0.00006 -0.90904 D189 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D190 1.85433 0.00000 0.00000 0.00001 0.00001 1.85434 D191 -1.78067 0.00000 0.00000 0.00007 0.00007 -1.78060 D192 -2.37134 0.00000 0.00000 0.00004 0.00004 -2.37130 D193 -1.86267 0.00000 0.00000 0.00002 0.00002 -1.86265 D194 -1.41683 0.00000 0.00000 0.00003 0.00003 -1.41680 D195 -2.76343 0.00000 0.00000 0.00005 0.00005 -2.76338 D196 -1.85436 0.00000 0.00000 0.00002 0.00002 -1.85434 D197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D198 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D199 1.26365 0.00000 0.00000 -0.00002 -0.00002 1.26363 D200 1.77232 0.00000 0.00000 -0.00004 -0.00004 1.77228 D201 2.21817 0.00000 0.00000 -0.00003 -0.00003 2.21814 D202 0.87156 0.00000 0.00000 -0.00001 -0.00001 0.87156 D203 1.78064 0.00000 0.00000 -0.00004 -0.00004 1.78060 D204 -2.64819 0.00000 0.00000 -0.00006 -0.00006 -2.64825 D205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.642988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1261 -DE/DX = 0.0 ! ! R5 R(1,18) 2.7278 -DE/DX = 0.0 ! ! R6 R(1,22) 2.6657 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(2,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(2,20) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,23) 2.6657 -DE/DX = 0.0 ! ! R12 R(3,4) 1.393 -DE/DX = 0.0 ! ! R13 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R14 R(3,17) 2.831 -DE/DX = 0.0 ! ! R15 R(3,20) 2.1623 -DE/DX = 0.0 ! ! R16 R(3,23) 2.3993 -DE/DX = 0.0 ! ! R17 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R18 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R19 R(4,20) 2.7064 -DE/DX = 0.0 ! ! R20 R(5,6) 1.393 -DE/DX = 0.0 ! ! R21 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R22 R(5,18) 2.7064 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,16) 2.831 -DE/DX = 0.0 ! ! R25 R(6,18) 2.1623 -DE/DX = 0.0 ! ! R26 R(6,22) 2.3993 -DE/DX = 0.0 ! ! R27 R(7,18) 2.7212 -DE/DX = 0.0 ! ! R28 R(8,20) 2.7212 -DE/DX = 0.0 ! ! R29 R(9,20) 2.5608 -DE/DX = 0.0 ! ! R30 R(12,18) 2.5608 -DE/DX = 0.0 ! ! R31 R(15,16) 1.409 -DE/DX = 0.0 ! ! R32 R(15,17) 1.409 -DE/DX = 0.0 ! ! R33 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R35 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R36 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R37 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R38 R(18,22) 1.0929 -DE/DX = 0.0 ! ! R39 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5591 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9452 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0788 -DE/DX = 0.0 ! ! A4 A(2,1,18) 88.7969 -DE/DX = 0.0 ! ! A5 A(2,1,22) 102.7297 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0825 -DE/DX = 0.0 ! ! A7 A(6,1,13) 107.4566 -DE/DX = 0.0 ! ! A8 A(7,1,13) 106.4381 -DE/DX = 0.0 ! ! A9 A(7,1,22) 55.5563 -DE/DX = 0.0 ! ! A10 A(13,1,18) 158.1042 -DE/DX = 0.0 ! ! A11 A(13,1,22) 147.6516 -DE/DX = 0.0 ! ! A12 A(1,2,3) 113.5591 -DE/DX = 0.0 ! ! A13 A(1,2,8) 109.9452 -DE/DX = 0.0 ! ! A14 A(1,2,14) 109.0789 -DE/DX = 0.0 ! ! A15 A(1,2,20) 88.7979 -DE/DX = 0.0 ! ! A16 A(1,2,23) 102.7313 -DE/DX = 0.0 ! ! A17 A(3,2,8) 110.0824 -DE/DX = 0.0 ! ! A18 A(3,2,14) 107.4567 -DE/DX = 0.0 ! ! A19 A(8,2,14) 106.4379 -DE/DX = 0.0 ! ! A20 A(8,2,23) 55.5554 -DE/DX = 0.0 ! ! A21 A(14,2,20) 158.1038 -DE/DX = 0.0 ! ! A22 A(14,2,23) 147.6498 -DE/DX = 0.0 ! ! A23 A(2,3,4) 119.9215 -DE/DX = 0.0 ! ! A24 A(2,3,9) 116.2567 -DE/DX = 0.0 ! ! A25 A(2,3,17) 125.8933 -DE/DX = 0.0 ! ! A26 A(4,3,9) 119.9725 -DE/DX = 0.0 ! ! A27 A(4,3,17) 78.3715 -DE/DX = 0.0 ! ! A28 A(4,3,23) 123.7145 -DE/DX = 0.0 ! ! A29 A(9,3,17) 85.6618 -DE/DX = 0.0 ! ! A30 A(9,3,23) 81.6041 -DE/DX = 0.0 ! ! A31 A(17,3,23) 50.1425 -DE/DX = 0.0 ! ! A32 A(3,4,5) 118.2161 -DE/DX = 0.0 ! ! A33 A(3,4,10) 120.7319 -DE/DX = 0.0 ! ! A34 A(5,4,10) 120.328 -DE/DX = 0.0 ! ! A35 A(5,4,20) 90.1189 -DE/DX = 0.0 ! ! A36 A(10,4,20) 118.7303 -DE/DX = 0.0 ! ! A37 A(4,5,6) 118.2161 -DE/DX = 0.0 ! ! A38 A(4,5,11) 120.328 -DE/DX = 0.0 ! ! A39 A(4,5,18) 90.1189 -DE/DX = 0.0 ! ! A40 A(6,5,11) 120.732 -DE/DX = 0.0 ! ! A41 A(11,5,18) 118.7304 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9212 -DE/DX = 0.0 ! ! A43 A(1,6,12) 116.2567 -DE/DX = 0.0 ! ! A44 A(1,6,16) 125.8938 -DE/DX = 0.0 ! ! A45 A(5,6,12) 119.9725 -DE/DX = 0.0 ! ! A46 A(5,6,16) 78.3721 -DE/DX = 0.0 ! ! A47 A(5,6,22) 123.7148 -DE/DX = 0.0 ! ! A48 A(12,6,16) 85.661 -DE/DX = 0.0 ! ! A49 A(12,6,22) 81.6045 -DE/DX = 0.0 ! ! A50 A(16,6,22) 50.1428 -DE/DX = 0.0 ! ! A51 A(16,15,17) 107.9646 -DE/DX = 0.0 ! ! A52 A(6,16,15) 118.5194 -DE/DX = 0.0 ! ! A53 A(6,16,19) 105.7693 -DE/DX = 0.0 ! ! A54 A(15,16,18) 109.0171 -DE/DX = 0.0 ! ! A55 A(15,16,19) 116.2187 -DE/DX = 0.0 ! ! A56 A(18,16,19) 134.762 -DE/DX = 0.0 ! ! A57 A(3,17,15) 118.5194 -DE/DX = 0.0 ! ! A58 A(3,17,21) 105.7696 -DE/DX = 0.0 ! ! A59 A(15,17,20) 109.0171 -DE/DX = 0.0 ! ! A60 A(15,17,21) 116.2187 -DE/DX = 0.0 ! ! A61 A(20,17,21) 134.762 -DE/DX = 0.0 ! ! A62 A(1,18,5) 54.7014 -DE/DX = 0.0 ! ! A63 A(1,18,12) 49.3134 -DE/DX = 0.0 ! ! A64 A(1,18,16) 132.8498 -DE/DX = 0.0 ! ! A65 A(1,18,20) 91.2031 -DE/DX = 0.0 ! ! A66 A(5,18,7) 77.3459 -DE/DX = 0.0 ! ! A67 A(5,18,12) 48.4583 -DE/DX = 0.0 ! ! A68 A(5,18,16) 81.6014 -DE/DX = 0.0 ! ! A69 A(5,18,20) 89.881 -DE/DX = 0.0 ! ! A70 A(5,18,22) 119.224 -DE/DX = 0.0 ! ! A71 A(6,18,7) 50.7228 -DE/DX = 0.0 ! ! A72 A(6,18,20) 107.5775 -DE/DX = 0.0 ! ! A73 A(7,18,12) 56.3032 -DE/DX = 0.0 ! ! A74 A(7,18,16) 146.0721 -DE/DX = 0.0 ! ! A75 A(7,18,20) 99.3089 -DE/DX = 0.0 ! ! A76 A(7,18,22) 52.5337 -DE/DX = 0.0 ! ! A77 A(12,18,16) 89.8639 -DE/DX = 0.0 ! ! A78 A(12,18,20) 132.8039 -DE/DX = 0.0 ! ! A79 A(12,18,22) 73.8959 -DE/DX = 0.0 ! ! A80 A(16,18,20) 106.9992 -DE/DX = 0.0 ! ! A81 A(16,18,22) 120.5084 -DE/DX = 0.0 ! ! A82 A(20,18,22) 126.1475 -DE/DX = 0.0 ! ! A83 A(2,20,4) 54.7015 -DE/DX = 0.0 ! ! A84 A(2,20,9) 49.3134 -DE/DX = 0.0 ! ! A85 A(2,20,17) 132.8506 -DE/DX = 0.0 ! ! A86 A(2,20,18) 91.2022 -DE/DX = 0.0 ! ! A87 A(3,20,8) 50.7231 -DE/DX = 0.0 ! ! A88 A(3,20,18) 107.5771 -DE/DX = 0.0 ! ! A89 A(4,20,8) 77.3463 -DE/DX = 0.0 ! ! A90 A(4,20,9) 48.4583 -DE/DX = 0.0 ! ! A91 A(4,20,17) 81.6016 -DE/DX = 0.0 ! ! A92 A(4,20,18) 89.8812 -DE/DX = 0.0 ! ! A93 A(4,20,23) 119.2236 -DE/DX = 0.0 ! ! A94 A(8,20,9) 56.3036 -DE/DX = 0.0 ! ! A95 A(8,20,17) 146.0737 -DE/DX = 0.0 ! ! A96 A(8,20,18) 99.3073 -DE/DX = 0.0 ! ! A97 A(8,20,23) 52.5342 -DE/DX = 0.0 ! ! A98 A(9,20,17) 89.8651 -DE/DX = 0.0 ! ! A99 A(9,20,18) 132.8036 -DE/DX = 0.0 ! ! A100 A(9,20,23) 73.8952 -DE/DX = 0.0 ! ! A101 A(17,20,18) 106.9992 -DE/DX = 0.0 ! ! A102 A(17,20,23) 120.5083 -DE/DX = 0.0 ! ! A103 A(18,20,23) 126.1475 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.8286 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.8094 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) 47.2877 -DE/DX = 0.0 ! ! D5 D(6,1,2,23) 66.1642 -DE/DX = 0.0 ! ! D6 D(7,1,2,3) -123.8312 -DE/DX = 0.0 ! ! D7 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 116.3606 -DE/DX = 0.0 ! ! D9 D(7,1,2,20) -76.5423 -DE/DX = 0.0 ! ! D10 D(7,1,2,23) -57.6658 -DE/DX = 0.0 ! ! D11 D(13,1,2,3) 119.8067 -DE/DX = 0.0 ! ! D12 D(13,1,2,8) -116.3634 -DE/DX = 0.0 ! ! D13 D(13,1,2,14) -0.0014 -DE/DX = 0.0 ! ! D14 D(13,1,2,20) 167.0957 -DE/DX = 0.0 ! ! D15 D(13,1,2,23) -174.0279 -DE/DX = 0.0 ! ! D16 D(18,1,2,3) -47.2894 -DE/DX = 0.0 ! ! D17 D(18,1,2,8) 76.5404 -DE/DX = 0.0 ! ! D18 D(18,1,2,14) -167.0976 -DE/DX = 0.0 ! ! D19 D(18,1,2,20) -0.0005 -DE/DX = 0.0 ! ! D20 D(18,1,2,23) 18.876 -DE/DX = 0.0 ! ! D21 D(22,1,2,3) -66.1663 -DE/DX = 0.0 ! ! D22 D(22,1,2,8) 57.6635 -DE/DX = 0.0 ! ! D23 D(22,1,2,14) 174.0255 -DE/DX = 0.0 ! ! D24 D(22,1,2,20) -18.8774 -DE/DX = 0.0 ! ! D25 D(22,1,2,23) -0.0009 -DE/DX = 0.0 ! ! D26 D(2,1,6,5) 32.215 -DE/DX = 0.0 ! ! D27 D(2,1,6,12) -169.8698 -DE/DX = 0.0 ! ! D28 D(2,1,6,16) -65.2227 -DE/DX = 0.0 ! ! D29 D(7,1,6,5) 155.9703 -DE/DX = 0.0 ! ! D30 D(7,1,6,12) -46.1145 -DE/DX = 0.0 ! ! D31 D(7,1,6,16) 58.5326 -DE/DX = 0.0 ! ! D32 D(13,1,6,5) -88.5105 -DE/DX = 0.0 ! ! D33 D(13,1,6,12) 69.4047 -DE/DX = 0.0 ! ! D34 D(13,1,6,16) 174.0518 -DE/DX = 0.0 ! ! D35 D(2,1,18,5) 89.0031 -DE/DX = 0.0 ! ! D36 D(2,1,18,12) 151.4305 -DE/DX = 0.0 ! ! D37 D(2,1,18,16) 114.7311 -DE/DX = 0.0 ! ! D38 D(2,1,18,20) 0.0009 -DE/DX = 0.0 ! ! D39 D(13,1,18,5) -56.5295 -DE/DX = 0.0 ! ! D40 D(13,1,18,12) 5.8979 -DE/DX = 0.0 ! ! D41 D(13,1,18,16) -30.8015 -DE/DX = 0.0 ! ! D42 D(13,1,18,20) -145.5317 -DE/DX = 0.0 ! ! D43 D(1,2,3,4) -32.2131 -DE/DX = 0.0 ! ! D44 D(1,2,3,9) 169.8714 -DE/DX = 0.0 ! ! D45 D(1,2,3,17) 65.2236 -DE/DX = 0.0 ! ! D46 D(8,2,3,4) -155.9684 -DE/DX = 0.0 ! ! D47 D(8,2,3,9) 46.1162 -DE/DX = 0.0 ! ! D48 D(8,2,3,17) -58.5316 -DE/DX = 0.0 ! ! D49 D(14,2,3,4) 88.5126 -DE/DX = 0.0 ! ! D50 D(14,2,3,9) -69.4029 -DE/DX = 0.0 ! ! D51 D(14,2,3,17) -174.0507 -DE/DX = 0.0 ! ! D52 D(1,2,20,4) -89.0022 -DE/DX = 0.0 ! ! D53 D(1,2,20,9) -151.4296 -DE/DX = 0.0 ! ! D54 D(1,2,20,17) -114.7286 -DE/DX = 0.0 ! ! D55 D(1,2,20,18) 0.0009 -DE/DX = 0.0 ! ! D56 D(14,2,20,4) 56.5339 -DE/DX = 0.0 ! ! D57 D(14,2,20,9) -5.8934 -DE/DX = 0.0 ! ! D58 D(14,2,20,17) 30.8075 -DE/DX = 0.0 ! ! D59 D(14,2,20,18) 145.5371 -DE/DX = 0.0 ! ! D60 D(2,3,4,5) 33.6794 -DE/DX = 0.0 ! ! D61 D(2,3,4,10) -156.0373 -DE/DX = 0.0 ! ! D62 D(9,3,4,5) -169.2275 -DE/DX = 0.0 ! ! D63 D(9,3,4,10) 1.0558 -DE/DX = 0.0 ! ! D64 D(17,3,4,5) -91.2229 -DE/DX = 0.0 ! ! D65 D(17,3,4,10) 79.0604 -DE/DX = 0.0 ! ! D66 D(23,3,4,5) -68.7299 -DE/DX = 0.0 ! ! D67 D(23,3,4,10) 101.5535 -DE/DX = 0.0 ! ! D68 D(2,3,17,15) -84.7793 -DE/DX = 0.0 ! ! D69 D(2,3,17,21) 142.6943 -DE/DX = 0.0 ! ! D70 D(4,3,17,15) 33.887 -DE/DX = 0.0 ! ! D71 D(4,3,17,21) -98.6394 -DE/DX = 0.0 ! ! D72 D(9,3,17,15) 155.6988 -DE/DX = 0.0 ! ! D73 D(9,3,17,21) 23.1723 -DE/DX = 0.0 ! ! D74 D(23,3,17,15) -121.6218 -DE/DX = 0.0 ! ! D75 D(23,3,17,21) 105.8518 -DE/DX = 0.0 ! ! D76 D(20,3,23,2) 115.2555 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D78 D(3,4,5,11) 170.3238 -DE/DX = 0.0 ! ! D79 D(3,4,5,18) 46.3981 -DE/DX = 0.0 ! ! D80 D(10,4,5,6) -170.3243 -DE/DX = 0.0 ! ! D81 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D82 D(10,4,5,18) -123.9259 -DE/DX = 0.0 ! ! D83 D(20,4,5,6) -46.3988 -DE/DX = 0.0 ! ! D84 D(20,4,5,11) 123.9253 -DE/DX = 0.0 ! ! D85 D(20,4,5,18) -0.0004 -DE/DX = 0.0 ! ! D86 D(5,4,20,2) 91.5579 -DE/DX = 0.0 ! ! D87 D(5,4,20,8) 99.5689 -DE/DX = 0.0 ! ! D88 D(5,4,20,9) 155.4604 -DE/DX = 0.0 ! ! D89 D(5,4,20,17) -107.2068 -DE/DX = 0.0 ! ! D90 D(5,4,20,18) 0.0007 -DE/DX = 0.0 ! ! D91 D(5,4,20,23) 132.4343 -DE/DX = 0.0 ! ! D92 D(10,4,20,2) -143.2038 -DE/DX = 0.0 ! ! D93 D(10,4,20,8) -135.1928 -DE/DX = 0.0 ! ! D94 D(10,4,20,9) -79.3013 -DE/DX = 0.0 ! ! D95 D(10,4,20,17) 18.0315 -DE/DX = 0.0 ! ! D96 D(10,4,20,18) 125.239 -DE/DX = 0.0 ! ! D97 D(10,4,20,23) -102.3274 -DE/DX = 0.0 ! ! D98 D(4,5,6,1) -33.6797 -DE/DX = 0.0 ! ! D99 D(4,5,6,12) 169.2276 -DE/DX = 0.0 ! ! D100 D(4,5,6,16) 91.2235 -DE/DX = 0.0 ! ! D101 D(4,5,6,22) 68.7291 -DE/DX = 0.0 ! ! D102 D(11,5,6,1) 156.037 -DE/DX = 0.0 ! ! D103 D(11,5,6,12) -1.0557 -DE/DX = 0.0 ! ! D104 D(11,5,6,16) -79.0598 -DE/DX = 0.0 ! ! D105 D(11,5,6,22) -101.5542 -DE/DX = 0.0 ! ! D106 D(4,5,18,1) -91.5577 -DE/DX = 0.0 ! ! D107 D(4,5,18,7) -99.5692 -DE/DX = 0.0 ! ! D108 D(4,5,18,12) -155.4604 -DE/DX = 0.0 ! ! D109 D(4,5,18,16) 107.2083 -DE/DX = 0.0 ! ! D110 D(4,5,18,20) 0.0007 -DE/DX = 0.0 ! ! D111 D(4,5,18,22) -132.4328 -DE/DX = 0.0 ! ! D112 D(11,5,18,1) 143.2039 -DE/DX = 0.0 ! ! D113 D(11,5,18,7) 135.1925 -DE/DX = 0.0 ! ! D114 D(11,5,18,12) 79.3012 -DE/DX = 0.0 ! ! D115 D(11,5,18,16) -18.03 -DE/DX = 0.0 ! ! D116 D(11,5,18,20) -125.2377 -DE/DX = 0.0 ! ! D117 D(11,5,18,22) 102.3289 -DE/DX = 0.0 ! ! D118 D(1,6,16,15) 84.7808 -DE/DX = 0.0 ! ! D119 D(1,6,16,19) -142.693 -DE/DX = 0.0 ! ! D120 D(5,6,16,15) -33.8856 -DE/DX = 0.0 ! ! D121 D(5,6,16,19) 98.6405 -DE/DX = 0.0 ! ! D122 D(12,6,16,15) -155.6975 -DE/DX = 0.0 ! ! D123 D(12,6,16,19) -23.1714 -DE/DX = 0.0 ! ! D124 D(22,6,16,15) 121.6219 -DE/DX = 0.0 ! ! D125 D(22,6,16,19) -105.852 -DE/DX = 0.0 ! ! D126 D(18,6,22,1) -115.2566 -DE/DX = 0.0 ! ! D127 D(17,15,16,6) -53.227 -DE/DX = 0.0 ! ! D128 D(17,15,16,18) -0.527 -DE/DX = 0.0 ! ! D129 D(17,15,16,19) 179.0119 -DE/DX = 0.0 ! ! D130 D(16,15,17,3) 53.2264 -DE/DX = 0.0 ! ! D131 D(16,15,17,20) 0.527 -DE/DX = 0.0 ! ! D132 D(16,15,17,21) -179.012 -DE/DX = 0.0 ! ! D133 D(15,16,18,1) -107.9484 -DE/DX = 0.0 ! ! D134 D(15,16,18,5) -86.9629 -DE/DX = 0.0 ! ! D135 D(15,16,18,7) -138.9222 -DE/DX = 0.0 ! ! D136 D(15,16,18,12) -134.8954 -DE/DX = 0.0 ! ! D137 D(15,16,18,20) 0.3241 -DE/DX = 0.0 ! ! D138 D(15,16,18,22) 153.9706 -DE/DX = 0.0 ! ! D139 D(19,16,18,1) 72.6341 -DE/DX = 0.0 ! ! D140 D(19,16,18,5) 93.6196 -DE/DX = 0.0 ! ! D141 D(19,16,18,7) 41.6603 -DE/DX = 0.0 ! ! D142 D(19,16,18,12) 45.687 -DE/DX = 0.0 ! ! D143 D(19,16,18,20) -179.0934 -DE/DX = 0.0 ! ! D144 D(19,16,18,22) -25.4469 -DE/DX = 0.0 ! ! D145 D(15,17,20,2) 107.9477 -DE/DX = 0.0 ! ! D146 D(15,17,20,4) 86.9634 -DE/DX = 0.0 ! ! D147 D(15,17,20,8) 138.9216 -DE/DX = 0.0 ! ! D148 D(15,17,20,9) 134.8957 -DE/DX = 0.0 ! ! D149 D(15,17,20,18) -0.324 -DE/DX = 0.0 ! ! D150 D(15,17,20,23) -153.9704 -DE/DX = 0.0 ! ! D151 D(21,17,20,2) -72.6348 -DE/DX = 0.0 ! ! D152 D(21,17,20,4) -93.6191 -DE/DX = 0.0 ! ! D153 D(21,17,20,8) -41.6609 -DE/DX = 0.0 ! ! D154 D(21,17,20,9) -45.6868 -DE/DX = 0.0 ! ! D155 D(21,17,20,18) 179.0935 -DE/DX = 0.0 ! ! D156 D(21,17,20,23) 25.4471 -DE/DX = 0.0 ! ! D157 D(1,18,20,2) -0.0005 -DE/DX = 0.0 ! ! D158 D(1,18,20,3) 29.144 -DE/DX = 0.0 ! ! D159 D(1,18,20,4) 54.689 -DE/DX = 0.0 ! ! D160 D(1,18,20,8) -22.4657 -DE/DX = 0.0 ! ! D161 D(1,18,20,9) 29.6204 -DE/DX = 0.0 ! ! D162 D(1,18,20,17) 135.8671 -DE/DX = 0.0 ! ! D163 D(1,18,20,23) -72.4028 -DE/DX = 0.0 ! ! D164 D(5,18,20,2) -54.6898 -DE/DX = 0.0 ! ! D165 D(5,18,20,3) -25.5454 -DE/DX = 0.0 ! ! D166 D(5,18,20,4) -0.0004 -DE/DX = 0.0 ! ! D167 D(5,18,20,8) -77.155 -DE/DX = 0.0 ! ! D168 D(5,18,20,9) -25.069 -DE/DX = 0.0 ! ! D169 D(5,18,20,17) 81.1778 -DE/DX = 0.0 ! ! D170 D(5,18,20,23) -127.0921 -DE/DX = 0.0 ! ! D171 D(6,18,20,2) -29.1453 -DE/DX = 0.0 ! ! D172 D(6,18,20,3) -0.0008 -DE/DX = 0.0 ! ! D173 D(6,18,20,4) 25.5442 -DE/DX = 0.0 ! ! D174 D(6,18,20,8) -51.6105 -DE/DX = 0.0 ! ! D175 D(6,18,20,9) 0.4756 -DE/DX = 0.0 ! ! D176 D(6,18,20,17) 106.7223 -DE/DX = 0.0 ! ! D177 D(6,18,20,23) -101.5476 -DE/DX = 0.0 ! ! D178 D(7,18,20,2) 22.4643 -DE/DX = 0.0 ! ! D179 D(7,18,20,3) 51.6088 -DE/DX = 0.0 ! ! D180 D(7,18,20,4) 77.1538 -DE/DX = 0.0 ! ! D181 D(7,18,20,8) -0.0008 -DE/DX = 0.0 ! ! D182 D(7,18,20,9) 52.0852 -DE/DX = 0.0 ! ! D183 D(7,18,20,17) 158.3319 -DE/DX = 0.0 ! ! D184 D(7,18,20,23) -49.9379 -DE/DX = 0.0 ! ! D185 D(12,18,20,2) -29.6225 -DE/DX = 0.0 ! ! D186 D(12,18,20,3) -0.4781 -DE/DX = 0.0 ! ! D187 D(12,18,20,4) 25.0669 -DE/DX = 0.0 ! ! D188 D(12,18,20,8) -52.0877 -DE/DX = 0.0 ! ! D189 D(12,18,20,9) -0.0016 -DE/DX = 0.0 ! ! D190 D(12,18,20,17) 106.2451 -DE/DX = 0.0 ! ! D191 D(12,18,20,23) -102.0248 -DE/DX = 0.0 ! ! D192 D(16,18,20,2) -135.8677 -DE/DX = 0.0 ! ! D193 D(16,18,20,3) -106.7232 -DE/DX = 0.0 ! ! D194 D(16,18,20,4) -81.1782 -DE/DX = 0.0 ! ! D195 D(16,18,20,8) -158.3329 -DE/DX = 0.0 ! ! D196 D(16,18,20,9) -106.2468 -DE/DX = 0.0 ! ! D197 D(16,18,20,17) -0.0001 -DE/DX = 0.0 ! ! D198 D(16,18,20,23) 151.7301 -DE/DX = 0.0 ! ! D199 D(22,18,20,2) 72.4021 -DE/DX = 0.0 ! ! D200 D(22,18,20,3) 101.5465 -DE/DX = 0.0 ! ! D201 D(22,18,20,4) 127.0915 -DE/DX = 0.0 ! ! D202 D(22,18,20,8) 49.9369 -DE/DX = 0.0 ! ! D203 D(22,18,20,9) 102.0229 -DE/DX = 0.0 ! ! D204 D(22,18,20,17) -151.7303 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 15:20:12 2011.